Gaussian 09 GINC-KIMIK2067 CBGUSER 000265856 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 405.96209999999985 0 1 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15023.inp" -scrdir="/scratch/" chk=000265856.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 000265856 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 79 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 20 20 19 21 13 14 7 7 12 9 10 12 11 15 13 16 14 17 18 14 20 22 19 23 21 24 19 25 21 26 1.8965 1.9015 1.1992 1.1992 1.2122 1.2174 1.4957 1.4821 1.4177 1.4033 1.4168 1.3989 1.4963 1.3951 1.4917 1.395 1.4057 1.5542 1.4023 1.0959 1.4016 1.0985 1.4011 1.0964 1.3929 1.097 1.3941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 9 9 10 8 8 11 8 8 13 9 9 14 7 7 8 3 3 10 4 4 11 9 9 20 10 10 19 11 11 21 12 12 19 1 1 16 15 15 21 2 2 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 12 12 10 12 12 11 15 15 13 16 16 14 17 17 8 18 18 10 14 14 11 13 13 20 22 22 19 23 23 21 24 24 19 25 25 16 18 18 21 26 26 17 20 20 126.2008 116.7675 117.0256 118.2306 124.9795 116.7866 118.454 123.0602 118.4557 119.1737 121.8634 118.9299 119.3598 121.1816 119.4057 122.1372 115.7405 122.0755 125.1432 123.363 111.4936 126.2192 122.7285 111.0522 120.6332 121.2822 118.0655 119.2557 119.7367 121.0069 118.8901 119.9422 121.1661 119.1272 120.2102 120.6625 119.6586 119.7549 120.5802 119.7208 119.4505 120.8286 119.3337 119.7916 120.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 13 13 9 9 17 17 9 9 14 14 7 7 8 8 3 3 10 10 9 9 22 22 10 10 23 23 11 11 24 24 12 12 25 25 15 15 26 26 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 8 18 8 18 11 15 11 15 13 16 13 16 7 18 7 18 14 17 14 17 20 22 20 22 3 14 3 14 19 23 19 23 4 13 4 13 21 24 21 24 19 25 19 25 4 11 4 11 21 26 21 26 1 18 1 18 2 20 2 20 1 16 1 16 2 17 2 17 -88.9351 88.6235 91.908 -90.5333 -28.8811 149.0904 150.4356 -31.593 7.8862 -174.2272 -171.4866 6.4 -7.4375 175.1578 171.888 -5.5166 6.6461 -176.014 -171.4202 5.9197 177.4454 -4.1772 -4.5832 173.7942 -148.3724 31.4631 33.6784 -146.4861 -3.0396 177.267 174.852 -4.8414 -147.3044 32.6018 35.3079 -144.7858 -3.1655 177.2737 174.1732 -5.3876 -176.2592 3.6019 1.3011 -178.8378 -50.9721 129.1179 129.189 -50.7211 0.5883 -179.2728 -177.8402 2.2987 179.4354 -1.4834 -0.8753 178.206 179.8915 -0.9877 -0.5533 178.5676 -178.5767 2.343 1.5629 -177.5175 -178.604 2.2791 1.2551 -177.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 9045 NPrTT= 46786 LenC2= 8305 LenP2D= 27795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 2.74D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00312 0.01288 0.01423 0.01627 0.01687 0.01748 0.01833 0.01943 0.02023 0.02072 0.02080 0.02105 0.02113 0.02118 0.02134 0.02137 0.02145 0.02217 0.02852 0.03202 0.04220 0.09373 0.15746 0.15890 0.15934 0.16004 0.16035 0.18245 0.18493 0.22447 0.23120 0.23394 0.23532 0.24233 0.24319 0.24428 0.24654 0.24952 0.24982 0.24987 0.25015 0.25039 0.25610 0.26039 0.26404 0.30334 0.31881 0.32401 0.33178 0.33857 0.34030 0.34093 0.34112 0.34287 0.37575 0.38970 0.40429 0.41664 0.43568 0.44332 0.45084 0.45603 0.45668 0.45833 0.46349 0.47274 0.56660 0.65346 0.97567 1.01795 1.05206 RFO step: Lambda=-5.76662357D-08. 1 2 3 0.00110585 0.00000113 0.00000000 0.00000086 0.00000048 0.00000048 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 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 3.67905 3.68687 2.37922 2.38063 2.43373 2.43944 2.81645 2.80742 2.70830 2.69516 2.70574 2.68456 2.82820 2.67722 2.81485 2.67898 2.66365 2.92505 2.66165 2.06330 2.65141 2.06780 2.65118 2.06761 2.66091 2.06568 2.66980 2.06600 2.17886 2.05096 2.05182 2.08849 2.18640 2.00679 2.08930 2.14400 2.04900 2.11408 2.13256 2.03552 2.12527 2.11417 2.04215 2.14059 1.98562 2.15404 2.13705 2.09718 2.04847 2.15349 2.09222 2.03657 2.12241 2.11690 2.04339 2.09247 2.05916 2.13156 2.08701 2.06460 2.13135 2.07705 2.08241 2.12345 2.10008 2.08738 2.09531 2.08741 2.09312 2.10266 2.09271 2.08725 2.10291 -0.84693 2.21485 2.35147 -0.86993 -0.31630 2.77881 2.88710 -0.30098 0.20856 -2.98341 -2.98870 0.10252 -0.28247 2.94665 2.91837 -0.13569 0.10466 -3.09945 -2.99295 0.08613 3.12104 -0.05511 -0.06603 3.04101 -3.07872 0.09630 0.11056 -2.99761 -0.00637 3.13533 3.08698 -0.05450 -2.99094 0.19662 0.21071 -2.88492 -0.04051 3.12346 3.04143 -0.07778 -2.99061 0.12601 0.07047 -3.09610 -0.21658 2.88075 2.89239 -0.29347 0.00038 3.14049 -3.10805 0.03207 3.10638 -0.06639 -0.03534 3.07508 3.14036 -0.02830 -0.02451 3.09003 -3.13669 0.03585 0.03049 -3.08016 -3.12022 0.04835 0.02286 -3.09176 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 -0.00004 0.00004 -0.00001 -0.00006 0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00008 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00006 0.00019 -0.00012 -0.00013 0.00009 0.00002 -0.00004 0.00004 0.00000 0.00004 0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00007 -0.00013 0.00005 0.00013 -0.00020 0.00001 0.00005 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00008 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00107 0.00090 0.00092 0.00075 -0.00038 -0.00036 -0.00009 -0.00006 -0.00049 -0.00010 -0.00076 -0.00036 -0.00016 0.00003 0.00013 0.00032 0.00000 -0.00002 -0.00002 -0.00005 0.00007 0.00011 0.00009 0.00013 0.00104 0.00166 0.00066 0.00128 0.00014 -0.00022 0.00052 0.00016 0.00073 0.00117 0.00075 0.00120 -0.00007 -0.00008 -0.00009 -0.00011 0.00013 0.00016 -0.00004 -0.00001 -0.00092 -0.00135 -0.00152 -0.00195 -0.00002 0.00000 -0.00006 -0.00005 0.00040 0.00017 0.00077 0.00054 0.00019 0.00014 0.00021 0.00016 -0.00044 -0.00022 -0.00047 -0.00024 -0.00015 -0.00010 -0.00017 -0.00011 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00007 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00006 0.00001 0.00004 -0.00010 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00008 0.00012 -0.00003 0.00006 0.00001 -0.00006 0.00009 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00008 -0.00007 -0.00002 0.00005 0.00004 -0.00008 0.00004 0.00004 -0.00007 0.00001 0.00008 -0.00010 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00053 0.00037 0.00049 0.00033 -0.00007 0.00017 -0.00074 -0.00050 -0.00034 -0.00052 0.00026 0.00008 0.00031 0.00049 -0.00033 -0.00015 0.00003 0.00001 -0.00020 -0.00022 0.00004 -0.00007 0.00028 0.00016 0.00110 0.00079 0.00127 0.00095 -0.00009 0.00019 -0.00026 0.00002 0.00070 0.00042 0.00072 0.00043 0.00009 0.00004 0.00008 0.00003 0.00038 0.00050 0.00022 0.00034 -0.00138 -0.00111 -0.00107 -0.00080 -0.00021 -0.00009 -0.00010 0.00001 0.00024 0.00016 -0.00005 -0.00013 -0.00007 -0.00002 -0.00001 0.00004 -0.00030 -0.00022 -0.00042 -0.00034 0.00012 0.00008 0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00012 0.00008 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00007 0.00001 0.00007 -0.00014 0.00002 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00000 -0.00010 0.00011 0.00000 -0.00016 0.00015 0.00003 -0.00009 0.00014 -0.00003 0.00008 0.00002 -0.00009 0.00002 0.00005 -0.00007 0.00010 -0.00007 -0.00006 0.00008 0.00012 -0.00021 0.00009 0.00018 -0.00027 0.00002 0.00013 -0.00016 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00007 -0.00015 0.00008 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00160 0.00126 0.00142 0.00108 -0.00045 -0.00019 -0.00083 -0.00057 -0.00084 -0.00062 -0.00050 -0.00028 0.00015 0.00052 -0.00020 0.00017 0.00003 -0.00001 -0.00022 -0.00026 0.00011 0.00004 0.00036 0.00029 0.00214 0.00245 0.00193 0.00224 0.00004 -0.00003 0.00026 0.00018 0.00143 0.00160 0.00147 0.00163 0.00003 -0.00005 -0.00001 -0.00008 0.00051 0.00067 0.00018 0.00033 -0.00230 -0.00246 -0.00259 -0.00275 -0.00022 -0.00009 -0.00016 -0.00003 0.00064 0.00033 0.00071 0.00040 0.00013 0.00012 0.00020 0.00020 -0.00074 -0.00044 -0.00089 -0.00059 -0.00003 -0.00002 -0.00016 -0.00015 3.67902 3.68685 2.37922 2.38060 2.43378 2.43945 2.81632 2.80750 2.70832 2.69513 2.70574 2.68453 2.82825 2.67720 2.81492 2.67899 2.66372 2.92491 2.66167 2.06328 2.65147 2.06779 2.65118 2.06761 2.66083 2.06568 2.66980 2.06599 2.17876 2.05107 2.05182 2.08833 2.18655 2.00682 2.08921 2.14413 2.04897 2.11417 2.13258 2.03542 2.12529 2.11422 2.04208 2.14069 1.98554 2.15398 2.13713 2.09730 2.04826 2.15357 2.09239 2.03630 2.12243 2.11703 2.04323 2.09247 2.05918 2.13154 2.08700 2.06461 2.13135 2.07712 2.08226 2.12353 2.10006 2.08742 2.09529 2.08742 2.09309 2.10267 2.09272 2.08726 2.10288 -0.84532 2.21612 2.35289 -0.86886 -0.31675 2.77862 2.88627 -0.30154 0.20772 -2.98403 -2.98919 0.10224 -0.28232 2.94717 2.91817 -0.13552 0.10469 -3.09946 -2.99317 0.08587 3.12115 -0.05507 -0.06566 3.04130 -3.07658 0.09874 0.11250 -2.99537 -0.00633 3.13530 3.08724 -0.05431 -2.98951 0.19822 0.21217 -2.88328 -0.04048 3.12342 3.04142 -0.07786 -2.99009 0.12668 0.07065 -3.09576 -0.21888 2.87829 2.88980 -0.29622 0.00015 3.14040 -3.10821 0.03203 3.10701 -0.06606 -0.03462 3.07548 3.14048 -0.02818 -0.02431 3.09022 -3.13743 0.03541 0.02959 -3.08074 -3.12025 0.04833 0.02270 -3.09191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.007303 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.668298e-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 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 20 20 19 21 13 14 7 7 12 9 10 12 11 15 13 16 14 17 18 14 20 22 19 23 21 24 19 25 21 26 1.9469 1.951 1.259 1.2598 1.2879 1.2909 1.4904 1.4856 1.4332 1.4262 1.4318 1.4206 1.4966 1.4167 1.4896 1.4177 1.4095 1.5479 1.4085 1.0919 1.4031 1.0942 1.4029 1.0941 1.4081 1.0931 1.4128 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 9 9 10 8 8 11 8 8 13 9 9 14 7 7 8 3 3 10 4 4 11 9 9 20 10 10 19 11 11 21 12 12 19 1 1 16 15 15 21 2 2 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 12 12 10 12 12 11 15 15 13 16 16 14 17 17 8 18 18 10 14 14 11 13 13 20 22 22 19 23 23 21 24 24 19 25 25 16 18 18 21 26 26 17 20 20 124.8396 117.5113 117.5605 119.6618 125.2717 114.9808 119.7082 122.842 117.399 121.1281 122.1864 116.6265 121.7688 121.1331 117.0067 122.6467 113.7675 123.4172 122.444 120.1595 117.3688 123.3858 119.8753 116.6868 121.6052 121.2893 117.0776 119.8898 117.9809 122.1293 119.5771 118.2926 122.1173 119.006 119.3133 121.6648 120.3255 119.5982 120.0524 119.5996 119.9267 120.4737 119.9034 119.5909 120.4877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 13 13 9 9 17 17 9 9 14 14 7 7 8 8 3 3 10 10 9 9 22 22 10 10 23 23 11 11 24 24 12 12 25 25 15 15 26 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 8 18 8 18 11 15 11 15 13 16 13 16 7 18 7 18 14 17 14 17 20 22 20 22 3 14 3 14 19 23 19 23 4 13 4 13 21 24 21 24 19 25 19 25 4 11 4 11 21 26 21 26 1 18 1 18 2 20 2 20 1 16 1 16 2 17 2 -48.5253 126.9018 134.7295 -49.8435 -18.1227 159.2141 165.4186 -17.2447 11.9494 -170.937 -171.2397 5.8738 -16.1844 168.8307 167.2102 -7.7746 5.9965 -177.5852 -171.4833 4.935 178.8224 -3.1577 -3.783 174.2369 -176.3977 5.5174 6.3348 -171.7501 -0.3652 179.6414 176.8709 -3.1224 -171.3683 11.2656 12.0725 -165.2936 -2.3212 178.9613 174.2613 -4.4562 -171.3492 7.2199 4.0376 -177.3933 -12.4092 165.0546 165.7217 -16.8146 0.0216 179.9369 -178.078 1.8372 177.9823 -3.804 -2.0246 176.189 179.9291 -1.6212 -1.4043 177.0454 -179.7192 2.0541 1.7468 -176.4799 -178.7752 2.7702 1.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 405.96209999999985 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.904807 0.000000 5.622264 7.253145 0.000000 7.277343 5.661815 2.989933 0.000000 5.837453 7.050549 6.689551 6.168168 0.000000 5.877479 6.993375 6.724098 6.899157 2.166740 0.000000 5.302247 6.915770 6.108146 6.065741 1.212174 1.217448 0.000000 4.725152 6.187319 3.583579 3.935361 3.210787 3.238543 2.537607 0.000000 6.202092 4.707435 3.933529 3.585002 3.585803 3.535634 3.053293 1.482077 0.000000 4.164167 6.957491 2.396455 3.506871 4.410250 4.517649 3.799025 1.417666 2.488784 0.000000 6.975117 4.162762 3.501527 2.403594 4.667911 4.923634 4.348159 2.490953 1.416813 2.895335 0.000000 4.167900 7.095756 4.773682 5.178920 2.310734 2.318197 1.495680 1.403332 2.559408 2.402559 3.759874 0.000000 5.344581 6.527374 1.199214 2.422591 5.549147 5.724867 5.036043 2.513351 2.853785 1.496345 2.511249 3.773522 0.000000 6.550320 5.346473 2.429737 1.199197 5.399443 5.868725 5.122567 2.858316 2.510978 2.521661 1.491712 4.186082 1.554197 0.000000 7.070287 4.174944 5.169851 4.792398 3.604495 3.055907 3.009963 2.532879 1.398894 3.734872 2.419297 3.114614 4.174445 3.779925 0.000000 2.862135 8.345053 2.940708 4.560310 4.899508 4.999305 4.281390 2.458461 3.786749 1.395059 4.283140 2.790693 2.490951 3.746652 4.924585 0.000000 8.361570 2.861681 4.550782 2.969561 5.483304 5.698874 5.265180 3.784174 2.449454 4.279641 1.394957 4.952884 3.733712 2.492888 2.808623 5.670743 0.000000 2.856363 8.472295 5.089741 5.955521 3.121307 3.142829 2.457514 2.457759 3.843558 2.792218 4.921818 1.405732 4.284587 5.034345 4.480456 2.427127 6.207499 0.000000 1.896501 9.011535 4.328553 5.694347 4.368136 4.425560 3.746723 2.829201 4.307693 2.412840 5.120999 2.412946 3.776505 4.851355 5.214844 1.401593 6.497064 1.392875 0.000000 8.444902 2.862451 5.927607 5.106390 4.622753 4.188929 4.231882 3.811922 2.433585 4.887263 2.790486 4.485419 5.005095 4.277722 1.402274 6.171318 2.431222 5.867394 6.574357 0.000000 9.004228 1.901543 5.669880 4.354886 5.445568 5.379137 5.199707 4.286818 2.806262 5.097743 2.407779 5.231504 4.825227 3.772179 2.418324 6.475241 1.401071 6.592453 7.110903 1.394104 0.000000 6.854320 5.009802 5.781700 5.743123 3.323258 2.187082 2.522829 2.794310 2.179436 4.090858 3.425481 2.912599 4.816844 4.676447 1.095889 5.073483 3.903050 4.186735 5.098065 2.147871 3.398219 0.000000 2.990637 9.016080 2.696915 4.746075 5.966720 6.083647 5.379295 3.446868 4.647347 2.161754 4.913921 3.889082 2.689088 4.099239 5.846259 1.098508 6.266043 3.426796 2.181162 7.022570 7.195260 6.063828 0.000000 9.045532 2.987988 4.746628 2.741824 6.403184 6.765869 6.266092 4.650840 3.439746 4.920718 2.162083 5.877547 4.095400 2.699355 3.904930 6.277599 1.096357 7.066473 7.227749 3.429121 2.180573 4.999257 6.737158 0.000000 2.977856 9.226895 6.174190 6.979073 3.174640 3.164138 2.638613 3.445636 4.730482 3.888884 5.886298 2.175135 5.380096 6.082156 5.170637 3.424255 7.117396 1.096958 2.168373 6.542515 7.384075 4.703898 4.338150 8.012072 0.000000 9.183730 2.985683 6.945189 6.190076 5.054413 4.377049 4.668098 4.691710 3.419289 5.843657 3.884833 5.166747 6.048082 5.370831 2.161925 7.070042 3.426187 6.529485 7.352434 1.094611 2.169277 2.456397 7.957314 4.338874 7.086669 0.000000 0.4448240 0.0880282 0.0761809 -10.02846 -10.02515 -10.00743 -10.00390 -9.99180 -9.98480 -9.97349 -9.96985 -9.96921 -9.96485 -9.95952 -9.95542 -9.95341 -9.94945 -1.21477 -1.04563 -1.04087 -1.02130 -0.87430 -0.84849 -0.81656 -0.79720 -0.78071 -0.74671 -0.74128 -0.70470 -0.68028 -0.67550 -0.61546 -0.60170 -0.59022 -0.56062 -0.54059 -0.53319 -0.51749 -0.49735 -0.48652 -0.48419 -0.47504 -0.46533 -0.46177 -0.43740 -0.43173 -0.42492 -0.41719 -0.41348 -0.39938 -0.39332 -0.38908 -0.38402 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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2.9674 15.2799 -12.5170 -2.7629 -3.8391 -3.4459 2.9674 34.9635 14.4211 20.9365 5.6440 2.8592 4.7812 2.2459 -3.0607 14.9024 -0.2099 -7564.0354 -2829.3080 -442.2139 257.1676 -11.8935 163.6606 79.8217 -17.9002 63.6366 -1650.7920 -1437.9663 -549.8949 9.7433 -51.9371 64.8763 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 0 405.96209999999985 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.087934 0.000000 5.482974 7.748896 0.000000 7.787303 5.518166 2.817807 0.000000 6.253602 6.603566 6.521030 6.403043 0.000000 5.538446 7.818900 7.170490 7.662792 2.285731 0.000000 5.322897 7.084286 6.191565 6.527711 1.287876 1.290897 0.000000 4.825556 6.286545 3.704202 4.201587 3.013159 3.584547 2.559053 0.000000 6.298078 4.801641 4.204022 3.707286 3.179285 4.119004 3.107857 1.485620 0.000000 4.244901 7.093142 2.418012 3.738027 4.294277 4.757550 3.805533 1.433172 2.523568 0.000000 7.113746 4.243652 3.724903 2.423015 4.373791 5.543048 4.481921 2.522996 1.431817 2.930785 0.000000 4.228560 7.217513 4.827473 5.596529 2.377644 2.380770 1.490399 1.426216 2.586155 2.411328 3.849452 0.000000 5.385872 6.754895 1.259031 2.434244 5.354473 6.107663 5.080913 2.551763 2.954231 1.496620 2.585663 3.804975 0.000000 6.787149 5.382696 2.437059 1.259776 5.319219 6.436998 5.330486 2.955428 2.552381 2.601094 1.489556 4.364073 1.547868 0.000000 7.157554 4.239011 5.586601 4.859560 2.971168 3.740058 2.990676 2.552316 1.420606 3.814161 2.437272 3.099980 4.350638 3.819615 0.000000 2.918445 8.494520 2.817313 4.885602 4.957563 5.024828 4.269290 2.494830 3.834746 1.416722 4.347141 2.794626 2.479413 3.875913 5.004131 0.000000 8.515188 2.916132 4.868158 2.844752 5.125529 6.408105 5.416074 3.831750 2.481691 4.343982 1.417654 5.051592 3.858413 2.479177 2.820941 5.759389 0.000000 2.912222 8.592717 5.061923 6.437775 3.432016 2.850048 2.429286 2.497034 3.875709 2.815413 5.018824 1.409541 4.307299 5.240274 4.472014 2.435176 6.312932 0.000000 1.946872 9.151234 4.220223 6.131701 4.618070 4.237622 3.735032 2.879345 4.355409 2.440660 5.209608 2.427829 3.779584 5.034385 5.259171 1.403065 6.601004 1.408091 0.000000 8.541954 2.919697 6.400951 5.086152 3.999523 4.923489 4.260307 3.844307 2.469647 4.976011 2.819729 4.499293 5.204205 4.303131 1.408486 6.262032 2.444475 5.878936 6.631158 0.000000 9.138931 1.951007 6.096583 4.247054 4.955960 6.141034 5.314483 4.335952 2.850863 5.182823 2.437497 5.302643 5.000919 3.773202 2.438358 6.573448 1.402942 6.663623 7.200836 1.412795 0.000000 6.923707 5.058000 6.227033 5.842342 2.592910 2.833338 2.375322 2.811705 2.195772 4.183976 3.442537 2.840890 5.009276 4.728437 1.091854 5.161612 3.910810 4.128370 5.127360 2.139167 3.408605 0.000000 3.062563 9.149145 2.438595 4.970366 6.005381 6.106482 5.359513 3.464698 4.677907 2.158495 4.939855 3.887470 2.627995 4.162627 5.929091 1.094232 6.322251 3.440201 2.190651 7.114161 7.276994 6.171766 0.000000 9.193219 3.054687 4.966981 2.484240 6.110729 7.467810 6.438319 4.684675 3.457634 4.953334 2.162691 5.982242 4.159341 2.639302 3.914412 6.341319 1.094131 7.180001 7.323839 3.448490 2.190332 5.004155 6.756413 0.000000 3.040889 9.318997 6.135038 7.500429 3.631265 2.572672 2.582321 3.470799 4.743040 3.907923 5.977843 2.165730 5.399186 6.297685 5.116493 3.435537 7.213152 1.093112 2.189433 6.508519 7.428995 4.576154 4.362255 8.127867 0.000000 9.263114 3.026307 7.461568 6.156621 4.378594 5.099155 4.659645 4.721902 3.454817 5.937829 3.912626 5.158852 6.262436 5.394461 2.171530 7.161915 3.435424 6.514359 7.396351 1.093278 2.181258 2.451238 8.059460 4.357250 7.012735 0.000000 0.4264632 0.0853030 0.0725618 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= 218 218 218 218 218 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9045 NPrTT= 46786 LenC2= 8269 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -917.229531699882 -916.631639936510 0.597891763372 -915.152094820254 1.479545116256 -917.452835430635 -2.300740610382 -917.638210041263 -0.185374610628 -917.642695538383 -0.004485497120 -917.648922109310 -0.006226570927 -917.650610556430 -0.001688447120 -917.651150303174 -0.000539746744 -917.651321803080 -0.000171499905 -917.651390136061 -0.000068332982 -917.651399717713 -0.000009581652 -917.651402627158 -0.000002909444 -917.651402821109 -0.000000193952 -917.651402838771 -0.000000017661 -917.651402844469 -0.000000005698 -917.651402844797 -0.000000000328 -917.651402844887 -0.000000000090 -917.651402844911 -0.000000000024 -917.651402845 19 8.972245280495e+02 -5.132299479933e+03 1.816951871320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081671. IVT= 169118 IEndB= 169118 NGot= 402653184 MDV= 96116186 LenX= 96116186 LenY= 96066461 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.56677916e-01 7.48135108e-01 5.14325644e-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 35 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020006954 -0.002891371 0.000830659 -0.019648121 0.002182511 -0.000245661 0.015599999 -0.072540941 0.042133970 -0.032398421 -0.059518802 -0.053673781 -0.011723730 0.015577209 -0.098303890 -0.010031390 0.066155040 0.073406879 0.020305288 -0.071690799 0.023910790 -0.011237477 0.002827642 -0.001946122 0.010256566 -0.002868188 0.000526255 -0.000918273 -0.002729106 0.002236060 0.003361347 -0.005251789 -0.003764639 0.009221787 -0.004366036 0.002443985 -0.014772340 0.066987869 -0.039754552 0.029583133 0.053839490 0.050374105 0.001594377 0.013864764 0.003948862 0.007755464 -0.010426340 0.002268168 -0.009729158 -0.005902705 -0.003260301 0.000289864 0.014777296 -0.003685426 -0.005874119 -0.004006668 0.001534900 0.000316887 0.012139432 0.005221910 0.001809686 -0.004773550 -0.002502541 -0.001533991 -0.001897613 -0.001654975 -0.001820806 0.002387825 -0.000848951 0.001496131 0.000488677 0.000888330 -0.001444605 -0.001281962 -0.000188232 -0.000465055 -0.001081884 0.000104196 0.098303890 0.026712153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.685951998471 -917.685982032799 -0.000030034328 -917.685980743441 0.000001289358 -917.685982227380 -0.000001483939 -917.685982206345 0.000000021035 -917.685982431568 -0.000000225223 -917.685982434036 -0.000000002468 -917.685982434142 -0.000000000106 -917.685982434156 -0.000000000015 -917.685982434149 0.000000000007 -917.685982434 10 8.959030768416e+02 -5.084314636077e+03 1.793919903006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081671. IVT= 169118 IEndB= 169118 NGot= 402653184 MDV= 96116186 LenX= 96116186 LenY= 96066461 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837459 -18.837258 -18.805763 -18.800662 -14.246026 -10.033662 -10.029281 -10.018296 -10.012671 -10.000739 -9.998363 -9.981650 -9.981245 -9.980184 -9.971501 -9.969368 -9.962376 -9.960693 -9.959426 -1.146533 -1.008752 -0.991053 -0.983714 -0.871504 -0.844425 -0.810116 -0.793407 -0.777992 -0.747174 -0.742026 -0.707556 -0.682769 -0.677580 -0.616207 -0.605729 -0.590749 -0.564573 -0.535163 -0.518627 -0.513532 -0.492724 -0.486309 -0.475099 -0.471528 -0.464650 -0.454131 -0.436331 -0.433177 -0.426330 -0.411791 -0.407477 -0.398107 -0.389818 -0.389037 -0.382800 -0.365057 -0.358132 -0.353392 -0.341147 -0.309635 -0.303478 -0.297699 -0.291057 -0.286220 -0.279996 -0.277741 -0.272642 -0.268408 -0.265490 -0.244535 -0.233694 -0.180094 -0.168975 -0.117283 -0.113312 -0.079665 -0.073245 -0.070678 -0.063284 -0.018424 0.016961 0.025985 0.032102 0.034947 0.039068 0.039921 0.045707 0.049204 0.070586 0.088191 0.098617 0.100481 0.121370 0.122766 0.130101 0.143043 0.145535 0.153232 0.160019 0.171309 0.175130 0.190579 0.196121 0.204580 0.214321 0.223766 0.231438 0.234860 0.247177 0.254075 0.256797 0.261381 0.272322 0.277476 0.282673 0.291122 0.300892 0.301481 0.311737 0.320472 0.326898 0.329973 0.341514 0.342341 0.346057 0.350565 0.357323 0.364738 0.365954 0.369936 0.377063 0.386295 0.394494 0.398845 0.403298 0.415559 0.421414 0.429929 0.434510 0.446635 0.449527 0.454890 0.469578 0.474825 0.478422 0.488827 0.495237 0.501209 0.512691 0.530617 0.535814 0.553080 0.561750 0.573231 0.577544 0.582914 0.594863 0.609199 0.614171 0.651174 0.666504 0.668764 0.678892 0.685573 0.726592 0.736330 0.748945 0.767433 0.772205 0.784105 0.788499 0.801414 0.833023 0.847703 0.850261 0.868190 0.895365 0.926658 0.932720 0.953550 0.965345 0.970295 0.991494 1.001458 1.023843 1.063224 1.077863 1.093000 1.131302 1.153610 1.181782 1.186097 1.242144 1.268869 1.328699 1.365359 1.428915 1.598387 1.628244 1.660891 1.695598 7.520005 7.887522 22.187789 22.383875 22.449225 22.517226 22.531567 22.546527 22.561693 22.605010 22.639474 22.646273 22.666672 22.689852 22.733932 22.747112 31.290330 41.439558 41.492577 41.499754 41.516894 29.116293 29.116626 29.116494 29.116541 22.046949 15.953658 15.953557 15.952945 15.956462 15.956695 15.953299 15.952944 15.953431 15.952117 15.952769 15.952047 15.954278 15.953569 15.952876 2.497469 2.558823 2.826519 2.752115 1.531233 1.428589 1.119136 1.442957 1.261560 1.221562 1.580328 1.645575 1.807366 1.741712 1.619075 1.613151 1.569481 1.997498 1.466006 1.570604 1.877527 1.813271 1.942042 1.502441 1.874167 1.485240 1.620144 1.211364 1.357834 1.303640 1.945831 2.028975 1.377481 1.600605 1.179954 1.323926 1.581404 1.632463 1.495126 1.053044 1.507632 2.061506 1.429279 1.477590 1.627791 0.789055 1.447798 1.190190 2.218200 2.326757 1.201355 2.353602 1.969219 2.540024 1.714568 1.624237 1.544210 1.680248 1.483023 1.622950 2.002090 2.053127 0.917126 0.334739 1.079069 0.355890 0.688439 0.389949 1.095849 1.562641 1.974455 1.928207 1.587699 1.565931 1.594606 1.455190 1.690330 1.838759 2.114602 1.638668 2.127984 1.425828 1.857617 1.923114 2.001544 1.333582 1.775130 1.460097 1.820196 1.725672 1.820402 1.610962 1.479109 1.857308 1.475812 1.510111 1.665074 1.530611 1.493678 1.470337 1.471973 1.678811 1.819111 1.690958 2.089047 1.682992 1.705214 1.680042 1.912721 1.999383 2.190511 1.687094 2.330827 1.853868 1.950527 1.589182 1.916688 1.682341 1.823948 1.205831 2.213946 1.115602 2.065071 2.112531 2.620064 1.870914 1.956769 2.129004 2.200556 2.301637 2.968410 2.420617 2.187144 2.718561 2.669852 2.800478 2.668310 2.140051 1.996589 2.528483 2.331138 2.255094 2.162513 2.404516 2.387169 2.182841 2.258534 2.231613 2.281062 2.227749 2.239335 2.452681 2.437454 2.506778 2.281625 2.460776 2.343108 2.601324 2.731522 2.917026 2.987807 2.812756 2.965140 2.870118 2.902231 2.821044 2.969165 2.934760 3.055015 3.048261 3.109029 2.938946 3.178710 2.830774 2.972757 3.110549 3.180784 3.135609 4.895938 5.140672 5.226435 5.292479 3.389013 3.474432 57.406098 57.402481 57.408960 57.409354 57.398239 57.406088 57.409815 57.395401 57.405029 57.396378 57.396055 57.395172 57.385666 57.380082 80.067490 105.848885 105.844189 105.840868 105.840814 8.959030768416D+02 PT4865.300S Sun Mar 4 17:49:06 2018 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 Br Br O O O O N C C C C C C C C C C C C C C H H H H H 0.082612 0.065196 -0.089094 -0.087776 -0.116172 -0.154594 -0.014042 0.173372 0.317377 0.235393 0.216535 0.254735 -0.139413 -0.157357 -0.392924 -0.343521 -0.321326 -0.269444 -0.244873 -0.189388 -0.245333 0.287142 0.298219 0.294991 0.275958 0.263730 0.00000 -10.03366 -10.02928 -10.01830 -10.01267 -10.00074 -9.99836 -9.98165 -9.98124 -9.98018 -9.97150 -9.96937 -9.96238 -9.96069 -9.95943 -1.14653 -1.00875 -0.99105 -0.98371 -0.87150 -0.84442 -0.81012 -0.79341 -0.77799 -0.74717 -0.74203 -0.70756 -0.68277 -0.67758 -0.61621 -0.60573 -0.59075 -0.56457 -0.53516 -0.51863 -0.51353 -0.49272 -0.48631 -0.47510 -0.47153 -0.46465 -0.45413 -0.43633 -0.43318 -0.42633 -0.41179 -0.40748 -0.39811 -0.38982 -0.38904 -0.38280 -0.36506 -0.35813 -0.35339 -0.34115 -0.30964 -0.30348 -0.29770 -0.29106 -0.28622 -0.28000 -0.27774 -0.27264 -0.26841 -0.26549 -0.24453 -0.23369 -0.18009 -0.16898 -0.11728 -0.11331 -0.07966 -0.07325 -0.07068 -0.06328 -0.01842 0.01696 0.02599 0.03210 0.03495 0.03907 0.03992 0.04571 0.04920 0.07059 0.08819 0.09862 0.10048 0.12137 0.12277 0.13010 0.14304 0.14553 0.15323 0.16002 0.17131 0.17513 0.19058 0.19612 0.20458 0.21432 0.22377 0.23144 0.23486 0.24718 0.25407 0.25680 0.26138 0.27232 0.27748 0.28267 0.29112 0.30089 0.30148 0.31174 0.32047 0.32690 0.32997 0.34151 0.34234 0.34606 0.35057 0.35732 0.36474 0.36595 0.36994 0.37706 0.38630 0.39449 0.39885 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1.78491 -0.98620 -0.13461 -1.03225 -1.34263 -0.87285 -0.02912 0.41370 -1.01217 1.12720 -0.06997 0.67499 1.44914 -0.79534 0.33772 -0.42902 -0.21367 0.01262 -0.22559 0.15340 0.43226 -0.56574 0.26693 -0.25080 -0.02032 -1.76007 0.13955 0.53733 0.15246 1.32502 -0.00617 0.39973 0.21887 -0.50607 1.09975 -0.48483 0.05985 -2.44561 -1.41948 1.73382 1.53885 -0.45003 0.25906 2.88672 -0.34294 0.12200 0.04089 -0.15276 -0.62626 0.57133 -0.03538 -0.07713 -0.07527 -0.02776 0.01656 -0.10995 0.04299 -0.08012 -0.04361 0.02706 0.06654 0.03431 0.00735 0.09605 0.03216 -0.00312 0.00522 -0.00356 -0.00507 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21641 0.79238 0.92561 1.37445 1.35172 0.16577 0.51524 0.53387 0.00961 0.02228 0.01558 1.21582 0.78954 0.92263 1.37542 1.35630 0.16262 0.52465 0.54275 0.00885 0.02387 0.01717 1.13259 0.85905 0.98563 0.86694 1.29920 1.10911 0.93796 0.38374 0.22296 0.32431 1.13259 0.85905 0.98533 0.86712 1.23953 1.17012 0.93663 0.34496 0.27175 0.31474 1.13280 0.85875 0.99600 0.93401 0.98487 1.37000 0.91996 0.28880 0.44375 0.22915 1.13279 0.85877 0.99448 0.93366 1.06593 1.10093 1.10942 0.34715 0.29475 0.33530 1.15967 0.83050 0.89143 0.66982 0.96198 0.99346 0.95201 0.25545 0.16253 0.15115 1.17433 0.81371 0.75063 0.49796 0.91528 0.91158 0.77439 -0.18670 -0.15548 0.20895 1.17431 0.81377 0.74878 0.47349 0.89221 0.92475 0.79273 -0.22291 -0.16272 0.17452 1.17433 0.81375 0.74987 0.50389 0.91510 0.90400 0.79277 -0.05246 -0.24962 0.23184 1.17433 0.81376 0.74980 0.49376 0.91976 0.90041 0.79494 -0.11427 -0.15759 0.21481 1.17435 0.81376 0.76074 0.40431 0.93412 0.79025 0.85099 -0.09754 -0.06743 0.18853 1.17459 0.81364 0.78633 0.43516 0.91153 0.87338 0.69216 0.24963 0.07328 0.17791 1.17457 0.81365 0.78545 0.42871 0.89129 0.88864 0.70215 0.24489 0.11877 0.16688 1.17437 0.81395 0.75492 0.56399 0.92707 0.92421 0.76506 0.09318 0.11858 0.21508 1.17438 0.81388 0.75717 0.58671 0.90920 0.97152 0.72951 0.03913 0.15975 0.17527 1.17437 0.81389 0.75566 0.58365 0.92626 0.94174 0.74606 0.06607 0.11485 0.18606 1.17437 0.81392 0.75736 0.57095 0.91745 0.94833 0.75119 0.04986 0.11847 0.18760 1.17448 0.81398 0.74166 0.71129 0.79011 0.94009 0.80971 -0.04831 0.04757 0.26491 1.17441 0.81402 0.75925 0.53503 0.91726 0.93163 0.75845 -0.02927 0.13103 0.20017 1.17452 0.81397 0.74578 0.70312 0.77767 0.94109 0.80996 -0.04193 0.05913 0.25569 0.51660 0.21904 0.50342 0.18287 0.50481 0.18688 0.50417 0.19964 0.51048 0.22408 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 Br Br O O O O N C C C C C C C C C C C C C C H H H H H 0.077074 0.060374 -0.121485 -0.121804 -0.158078 -0.173180 -0.028001 0.295334 0.391064 0.216540 0.210295 0.247924 -0.187604 -0.214988 -0.350393 -0.316518 -0.308604 -0.289506 -0.245495 -0.191973 -0.238979 0.264358 0.313705 0.308306 0.296196 0.265438 0.00000 3.90300011e-01 9.07541478e-01 6.08328506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9920 2.3067 1.5462 2.9489 -129.1960 -161.8082 -140.5589 -7.0125 -3.3770 2.0753 14.6583 -17.9538 3.2955 -7.0125 -3.3770 2.0753 34.4355 33.6332 3.0979 -4.4926 6.9024 2.3422 4.6652 -13.3390 18.6905 -3.6967 -7884.1441 -3216.1254 -312.3258 185.9290 -89.2982 69.3165 35.3578 -106.8502 39.4077 -1810.6875 -1476.4059 -519.3208 -3.6191 -80.4213 72.4700 0 -917.6859824 6.592E-9 1.815E-5 10.8981228,-13.3482183,2.4500955,-5.2136027,-2.5107184,1.5429511 C01 [X(C14H5Br2N1O4)] 0.3903 0.9075415 0.6083285 @ -0.000003654 -0.000001635 -0.000014576 0.000003530 -0.000000953 0.000001188 0.000011295 -0.000020324 0.000004314 -0.000011634 -0.000006518 -0.000005467 -0.000020846 0.000010377 -0.000006635 -0.000010124 0.000016118 -0.000003461 0.000069121 -0.000046008 -0.000004249 0.000034757 0.000003587 0.000032681 -0.000008465 0.000009496 0.000004276 -0.000021241 0.000018089 -0.000030989 0.000020581 0.000030509 0.000001515 -0.000041724 0.000025253 -0.000001763 -0.000028455 0.000007580 0.000032071 0.000029324 -0.000021084 -0.000018321 0.000013321 -0.000016225 -0.000017429 -0.000007320 -0.000010359 -0.000004361 -0.000009951 -0.000001309 0.000008991 0.000024736 -0.000026389 -0.000014899 0.000007615 0.000023228 0.000004057 -0.000002304 0.000004734 0.000009863 -0.000010829 -0.000008713 -0.000004982 -0.000031546 0.000001725 0.000004134 0.000001187 0.000002096 0.000002507 0.000002392 -0.000001945 0.000000076 -0.000011691 0.000008367 0.000022224 0.000001923 0.000000303 -0.000000763 405.96209999999985 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000265856 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H5Br2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.96209999999985 0 1 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1212.inp" -scrdir="/scratch/" chk=000265856-Freq.chk nprocshared=4 mem=7GB #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 000265856 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 79 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000036 0.023731 0.004308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.8057216611 222 514 222 71 71 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 26 26 26 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 0 405.96209999999985 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.087933 0.000000 5.482974 7.748896 0.000000 7.787302 5.518166 2.817807 0.000000 6.253601 6.603566 6.521029 6.403042 0.000000 5.538446 7.818900 7.170489 7.662791 2.285731 0.000000 5.322897 7.084286 6.191565 6.527711 1.287876 1.290896 0.000000 4.825555 6.286545 3.704202 4.201586 3.013159 3.584547 2.559053 0.000000 6.298078 4.801641 4.204022 3.707286 3.179284 4.119004 3.107857 1.485620 0.000000 4.244901 7.093142 2.418011 3.738026 4.294277 4.757550 3.805533 1.433172 2.523568 0.000000 7.113746 4.243652 3.724903 2.423014 4.373791 5.543049 4.481922 2.522997 1.431817 2.930785 0.000000 4.228560 7.217513 4.827472 5.596528 2.377643 2.380770 1.490399 1.426215 2.586154 2.411328 3.849452 0.000000 5.385872 6.754895 1.259031 2.434242 5.354473 6.107663 5.080914 2.551763 2.954232 1.496620 2.585663 3.804975 0.000000 6.787148 5.382696 2.437059 1.259776 5.319218 6.436998 5.330486 2.955428 2.552382 2.601094 1.489556 4.364073 1.547868 0.000000 7.157554 4.239011 5.586601 4.859559 2.971168 3.740057 2.990676 2.552316 1.420605 3.814161 2.437272 3.099980 4.350638 3.819615 0.000000 2.918445 8.494521 2.817312 4.885601 4.957563 5.024828 4.269291 2.494831 3.834747 1.416723 4.347142 2.794627 2.479414 3.875914 5.004131 0.000000 8.515188 2.916131 4.868159 2.844752 5.125530 6.408105 5.416074 3.831750 2.481691 4.343982 1.417654 5.051592 3.858414 2.479177 2.820941 5.759389 0.000000 2.912222 8.592716 5.061922 6.437773 3.432015 2.850048 2.429286 2.497034 3.875709 2.815413 5.018824 1.409541 4.307299 5.240273 4.472013 2.435176 6.312932 0.000000 1.946872 9.151234 4.220223 6.131700 4.618070 4.237622 3.735032 2.879345 4.355409 2.440660 5.209608 2.427830 3.779584 5.034385 5.259171 1.403064 6.601005 1.408091 0.000000 8.541954 2.919697 6.400951 5.086152 3.999523 4.923489 4.260307 3.844307 2.469646 4.976011 2.819729 4.499293 5.204205 4.303131 1.408487 6.262033 2.444475 5.878935 6.631158 0.000000 9.138931 1.951006 6.096583 4.247054 4.955960 6.141035 5.314484 4.335953 2.850863 5.182823 2.437497 5.302643 5.000920 3.773201 2.438359 6.573449 1.402941 6.663623 7.200836 1.412796 0.000000 6.923707 5.058000 6.227033 5.842342 2.592910 2.833338 2.375322 2.811706 2.195772 4.183977 3.442538 2.840890 5.009277 4.728437 1.091854 5.161612 3.910810 4.128370 5.127360 2.139167 3.408606 0.000000 3.062563 9.149145 2.438594 4.970365 6.005380 6.106482 5.359513 3.464698 4.677907 2.158495 4.939855 3.887470 2.627994 4.162627 5.929090 1.094231 6.322251 3.440200 2.190651 7.114161 7.276994 6.171766 0.000000 9.193219 3.054687 4.966982 2.484240 6.110729 7.467809 6.438320 4.684675 3.457634 4.953334 2.162690 5.982241 4.159341 2.639302 3.914411 6.341320 1.094131 7.180001 7.323839 3.448489 2.190331 5.004155 6.756413 0.000000 3.040889 9.318998 6.135038 7.500429 3.631265 2.572672 2.582321 3.470799 4.743040 3.907923 5.977844 2.165731 5.399187 6.297685 5.116493 3.435537 7.213153 1.093112 2.189433 6.508520 7.428996 4.576155 4.362255 8.127867 0.000000 9.263113 3.026307 7.461568 6.156620 4.378594 5.099155 4.659645 4.721902 3.454817 5.937828 3.912626 5.158852 6.262436 5.394460 2.171530 7.161915 3.435423 6.514359 7.396351 1.093277 2.181258 2.451238 8.059460 4.357249 7.012735 0.000000 C14H5Br2NO4 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 0 405.96209999999985 AuxInfo=1/0/N:20,15,17,16,18,21,19,9,11,10,12,8,14,13,2,1,7,4,3,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:26BrBrO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s9;s7s8;s3s10;s4s11s13;s9;s10;s11;s12;s1s16s18;s15;s2s17s20;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4264632 0.0853030 0.0725618 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= 9045 NPrTT= 46786 LenC2= 8269 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 1.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -917.240263197550 -916.442755729339 0.797507468211 -915.272026453509 1.170729275830 -915.760807203910 -0.488780750401 -917.583082722435 -1.822275518525 -917.610488887735 -0.027406165300 -917.676243679807 -0.065754792072 -917.683439948784 -0.007196268977 -917.684639559029 -0.001199610245 -917.685577886212 -0.000938327183 -917.685848210357 -0.000270324145 -917.685862140087 -0.000013929730 -917.685871031902 -0.000008891815 -917.685873591168 -0.000002559266 -917.685874385797 -0.000000794629 -917.685874515096 -0.000000129298 -917.685874525229 -0.000000010134 -917.685874526541 -0.000000001311 -917.685874526731 -0.000000000190 -917.685874526764 -0.000000000033 -917.685874526784 -0.000000000020 -917.685874527 21 8.959031725858e+02 -5.084314782773e+03 1.793920013999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082027. IVT= 169474 IEndB= 169474 NGot= 939524096 MDV= 632986742 LenX= 632986742 LenY= 632937017 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523610 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920765. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 1.27D+03 1.99D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 3.76D+02 4.74D+00. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 2.31D+00 2.55D-01. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 5.11D-03 6.41D-03. 78 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 2.26D-06 1.56D-04. 28 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 3.54D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 4.49D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 422 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.790 4.266 222.267 -8.024 11.450 84.862 734.059 0.023 554.970 -51.617 56.650 181.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2364.700S Sun Mar 4 17:59:00 2018 -18.83746 -18.83726 -18.80576 -18.80066 -14.24602 -10.03366 -10.02928 -10.01830 -10.01267 -10.00073 -9.99837 -9.98165 -9.98124 -9.98018 -9.97150 -9.96937 -9.96237 -9.96069 -9.95942 -1.14653 -1.00875 -0.99105 -0.98371 -0.87150 -0.84442 -0.81012 -0.79341 -0.77799 -0.74718 -0.74203 -0.70756 -0.68277 -0.67758 -0.61621 -0.60573 -0.59075 -0.56457 -0.53516 -0.51863 -0.51353 -0.49273 -0.48631 -0.47510 -0.47153 -0.46465 -0.45413 -0.43633 -0.43318 -0.42633 -0.41179 -0.40748 -0.39811 -0.38982 -0.38903 -0.38280 -0.36506 -0.35813 -0.35339 -0.34115 -0.30964 -0.30348 -0.29770 -0.29105 -0.28621 -0.27998 -0.27774 -0.27264 -0.26841 -0.26549 -0.24454 -0.23369 -0.18010 -0.16898 -0.11728 -0.11331 -0.07967 -0.07324 -0.07068 -0.06328 -0.01842 0.01696 0.02599 0.03210 0.03494 0.03910 0.03992 0.04572 0.04923 0.07059 0.08819 0.09862 0.10049 0.12137 0.12276 0.13009 0.14305 0.14553 0.15324 0.16001 0.17131 0.17512 0.19057 0.19610 0.20458 0.21430 0.22375 0.23143 0.23486 0.24716 0.25405 0.25680 0.26137 0.27230 0.27746 0.28266 0.29111 0.30089 0.30145 0.31172 0.32048 0.32689 0.32997 0.34153 0.34233 0.34605 0.35055 0.35734 0.36476 0.36595 0.36994 0.37705 0.38630 0.39448 0.39885 0.40329 0.41555 0.42141 0.42991 0.43450 0.44659 0.44953 0.45488 0.46957 0.47483 0.47845 0.48882 0.49524 0.50120 0.51269 0.53060 0.53582 0.55309 0.56175 0.57322 0.57755 0.58291 0.59486 0.60921 0.61417 0.65119 0.66652 0.66878 0.67888 0.68557 0.72659 0.73633 0.74894 0.76742 0.77220 0.78408 0.78849 0.80143 0.83303 0.84769 0.85026 0.86820 0.89536 0.92664 0.93272 0.95354 0.96532 0.97030 0.99150 1.00147 1.02378 1.06319 1.07785 1.09299 1.13128 1.15358 1.18178 1.18605 1.24214 1.26887 1.32870 1.36535 1.42891 1.59840 1.62824 1.66089 1.69560 7.52000 7.88754 22.18779 22.38388 22.44923 22.51723 22.53157 22.54653 22.56169 22.60501 22.63947 22.64627 22.66667 22.68985 22.73393 22.74711 31.29034 41.43956 41.49258 41.49975 41.51689 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 Br Br O O O O N C C C C C C C C C C C C C C H H H H H 0.077072 0.060354 -0.121483 -0.121796 -0.158112 -0.173185 -0.027963 0.295242 0.391116 0.216532 0.210405 0.247935 -0.187527 -0.215016 -0.350541 -0.316448 -0.308583 -0.289558 -0.245465 -0.191968 -0.238960 0.264348 0.313674 0.308299 0.296212 0.265419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O O O O N C C C C C C C C C C C C C C 0.077072 0.060354 -0.121483 -0.121796 -0.158112 -0.173185 -0.027963 0.295242 0.391116 0.216532 0.210405 0.247935 -0.187527 -0.215016 -0.086194 -0.002774 -0.000284 0.006653 -0.245465 0.073451 -0.238960 0.00000 3.19599500e-01 -9.28183391e-01 -6.18645596e-01 3.92789982e+02 4.26554321e+00 2.22266918e+02 -8.02413131e+00 1.14503010e+01 8.48623939e+01 -5.6994 -3.4087 -2.0831 -0.0007 -0.0003 -0.0002 23.2658 41.7142 51.1926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2649 41.7102 51.1902 59.9680 94.4452 107.6615 131.1579 143.5335 161.4482 165.2888 169.8498 217.2561 269.4978 299.3842 319.5778 338.8156 355.5479 363.3673 373.8968 414.2711 425.3745 451.9334 464.9037 503.5711 553.5514 561.0286 591.6786 632.9104 653.5620 688.2277 693.2775 709.5394 732.4703 740.9836 795.0122 831.8768 835.7102 844.3310 907.7207 936.5417 947.9563 950.5943 974.7454 990.6467 1031.7382 1081.5324 1104.7431 1131.0568 1170.5660 1214.2576 1225.1439 1244.0884 1266.2149 1288.7344 1352.6098 1367.1608 1373.0698 1388.1907 1402.1789 1436.7143 1481.8886 1538.6414 1558.2836 1562.9403 1574.6192 1584.7587 1615.4304 3164.2348 3165.3880 3167.7868 3181.9410 3187.4618 23.7987 12.7237 12.0464 14.8590 14.4577 11.7524 10.6825 8.1043 8.8564 13.1945 7.1172 8.2615 14.7027 7.3504 10.1288 7.5974 11.4643 6.6631 6.8770 8.9246 7.4325 4.3600 8.1990 8.3218 4.3542 4.2816 6.9981 7.5542 7.2747 9.8337 10.9825 5.5853 6.1024 5.4311 7.8740 3.6057 6.8109 1.7735 1.5442 1.6505 3.6305 1.7060 1.3791 7.2962 8.3951 2.0851 1.7409 2.2668 4.0323 2.0642 5.5518 2.0244 2.2589 1.7647 4.4685 10.6265 12.3165 4.0068 6.4447 3.0527 2.9405 8.2364 9.1504 9.1967 8.4473 7.8271 10.5121 1.0929 1.0929 1.0893 1.0932 1.0966 0.0076 0.0130 0.0186 0.0315 0.0760 0.0803 0.1083 0.0984 0.1360 0.2124 0.1210 0.2297 0.6292 0.3882 0.6095 0.5139 0.8539 0.5183 0.5664 0.9024 0.7924 0.5247 1.0441 1.2433 0.7861 0.7940 1.4435 1.7829 1.8308 2.7443 3.1100 1.6567 1.9290 1.7569 2.9322 1.4701 2.8026 0.7449 0.7497 0.8529 1.9222 0.9083 0.7720 4.2187 5.2652 1.4370 1.2518 1.7085 3.2554 1.7932 4.9098 1.8461 2.1339 1.7268 4.8167 11.7026 13.6811 4.5493 7.4655 3.7126 3.8045 11.4885 13.0912 13.2363 12.3401 11.5819 16.1627 6.4471 6.4517 6.4406 6.5215 6.5641 0.5785 0.3562 1.0904 0.5426 2.9239 0.6926 0.9915 0.2407 2.2394 0.6065 0.1780 0.3540 6.1768 0.8586 14.8984 5.1092 3.4489 3.0688 0.1271 4.7653 2.6490 17.4545 0.3447 0.1874 6.0008 4.9802 3.9987 1.1280 7.9727 23.8289 52.1117 31.7637 18.3073 11.3987 1.6076 8.3382 16.8370 22.7218 16.8592 17.8882 13.9667 7.8562 0.2825 8.8188 13.9054 24.6923 30.0921 7.3269 66.0473 70.5907 197.8958 38.6921 44.0192 0.6527 18.8982 43.6328 121.6323 61.2119 7.4102 191.7664 6.5256 1.6605 162.3179 123.2235 48.8503 27.7862 13.4284 4.8138 5.2016 1.3762 3.7149 2.7617 35 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.04 0.00 0.29 -0.02 -0.03 0.26 0.02 0.01 -0.29 0.02 0.05 -0.30 0.01 -0.09 -0.25 -0.10 0.04 -0.40 -0.03 -0.01 -0.28 0.00 0.01 -0.19 0.00 0.02 -0.19 0.01 0.01 -0.16 0.01 0.02 -0.17 -0.01 0.01 -0.17 0.01 0.01 -0.24 0.01 0.03 -0.24 -0.03 0.02 -0.14 0.02 0.00 -0.04 0.00 0.01 -0.06 0.00 0.00 -0.06 0.02 0.00 0.03 -0.03 0.01 -0.03 -0.02 0.00 0.03 -0.04 0.02 -0.18 0.02 0.00 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