Gaussian 09 GINC-KIMIK2032 CBGUSER 000118274 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 535.6263999999999 0 1 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4226.inp" -scrdir="/scratch/" chk=000118274.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118274 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 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 7 9 12 13 16 8 11 8 9 10 17 18 19 20 21 22 23 12 13 14 15 16 24 16 25 2.0042 1.9489 1.8967 1.8964 1.8901 1.4226 1.37 1.537 1.532 1.5328 1.0964 1.0978 1.0955 1.0946 1.0947 1.0967 1.0963 1.3926 1.3927 1.3949 1.3949 1.3948 1.0879 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 8 8 9 6 6 6 7 7 17 2 2 2 7 7 19 7 7 7 21 21 22 6 6 12 3 3 11 4 4 11 12 12 16 13 13 16 5 5 14 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 8 9 10 9 10 10 7 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 12 13 13 11 14 14 11 15 15 16 24 24 16 25 25 14 15 15 116.7632 106.5372 105.2596 105.5657 115.0017 110.7032 112.9511 111.1753 109.4554 109.7773 109.6463 110.0966 106.5797 112.8624 104.9075 106.1259 111.848 112.6483 107.949 111.8052 111.4245 111.4836 106.7832 107.8549 107.2352 119.8419 119.8412 120.3169 121.5117 118.645 119.8432 121.5158 118.6484 119.8358 120.0032 120.0994 119.8974 120.0044 120.1133 119.8823 119.9705 120.033 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 6 6 13 13 6 6 12 12 3 3 11 11 4 4 11 11 12 12 24 24 13 13 25 25 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 17 18 12 13 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 3 14 3 14 4 15 4 15 16 24 16 24 16 25 16 25 5 15 5 15 5 14 5 14 177.266 -61.4534 55.2015 90.0024 -89.9612 -64.9013 173.93 56.9777 51.2921 -69.8766 173.1711 -179.1979 59.6333 -57.319 -174.144 -56.1192 65.6874 68.9345 -173.0407 -51.2341 -59.4616 58.5632 -179.6302 -174.8044 -55.3932 64.3749 -59.8972 59.514 179.2821 70.6976 -169.8912 -50.1231 0.1173 -179.96 -179.9193 0.0033 -0.0865 179.9554 179.9502 -0.0079 179.9208 -0.0637 -0.004 -179.9885 -179.946 0.036 0.0133 179.9953 -179.9989 0.0094 -0.0144 179.994 179.9943 -0.014 0.0122 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 5995 NPrTT= 28018 LenC2= 5726 LenP2D= 19039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 4.89D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00358 0.00452 0.00749 0.02035 0.02094 0.02156 0.02157 0.02159 0.02169 0.02171 0.02195 0.02269 0.02451 0.03470 0.04647 0.05544 0.05609 0.05751 0.05763 0.06845 0.07696 0.08038 0.10469 0.13319 0.13890 0.14484 0.15264 0.16000 0.16001 0.16004 0.16032 0.16067 0.17175 0.17415 0.18376 0.18626 0.19669 0.20125 0.21574 0.22513 0.23349 0.23600 0.24550 0.24897 0.24998 0.25309 0.26542 0.29041 0.29318 0.31262 0.33142 0.34066 0.34082 0.34124 0.34214 0.34277 0.34333 0.34828 0.35053 0.35843 0.38351 0.42895 0.44010 0.46502 0.46700 0.48025 0.49521 0.52332 RFO step: Lambda=-8.07933628D-08. 1 2 0.00099295 0.00000039 0.00000033 0.00000017 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 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 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 3.93611 3.87215 3.67909 3.68768 3.69552 2.80122 2.64603 2.89844 2.89798 2.90174 2.09723 2.08802 2.07545 2.07515 2.08975 2.08390 2.08341 2.68743 2.68738 2.66478 2.66493 2.66285 2.06369 2.66342 2.06399 2.03140 1.87820 1.77811 1.85705 1.99112 1.93429 2.00834 1.90497 1.90101 1.92302 1.89232 1.92256 1.91951 1.94668 1.81498 1.82933 1.95390 1.95197 1.95861 1.91935 1.93557 1.92941 1.90085 1.88666 1.89093 2.09576 2.13735 2.04658 2.07975 2.07291 2.13049 2.09192 2.06124 2.12956 2.06725 2.10155 2.11438 2.06797 2.10158 2.11357 2.07930 2.07955 2.12431 -3.11833 -1.05527 1.05165 1.82827 -1.40552 -1.06203 -3.13053 1.05145 0.89688 -1.17163 3.01035 -3.08589 1.12879 -0.97242 -3.01557 -0.98998 1.22527 1.24933 -3.00826 -0.79302 -1.01470 1.01089 -3.05705 -3.13199 -1.02846 1.06926 -1.09505 1.00847 3.10619 1.19648 -2.98319 -0.88547 -0.06468 3.06722 -3.11877 0.01312 0.03587 -3.07243 3.08772 -0.02058 3.13613 -0.00734 0.00419 -3.13927 -3.09846 0.03105 0.01040 3.13991 3.13450 -0.01519 -0.00520 3.12829 3.14159 0.00809 0.01216 -3.12134 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00006 -0.00011 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00003 -0.00001 -0.00006 0.00001 0.00005 0.00000 0.00007 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00014 -0.00016 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00028 -0.00024 -0.00019 -0.00120 -0.00110 -0.00016 -0.00027 -0.00023 -0.00017 -0.00027 -0.00024 -0.00017 -0.00028 -0.00024 -0.00019 -0.00020 -0.00030 -0.00018 -0.00018 -0.00028 -0.00017 -0.00018 -0.00027 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00013 -0.00009 0.00017 0.00005 0.00026 0.00015 0.00001 0.00002 -0.00003 -0.00002 -0.00020 -0.00016 -0.00009 -0.00005 0.00004 0.00010 0.00003 0.00008 0.00002 -0.00003 -0.00003 -0.00008 -0.00006 0.00001 -0.00006 0.00005 -0.00004 -0.00021 -0.00022 0.00002 -0.00004 -0.00006 -0.00002 -0.00009 -0.00006 -0.00003 -0.00003 -0.00001 -0.00002 -0.00009 -0.00004 -0.00002 -0.00004 -0.00007 -0.00003 -0.00003 -0.00004 0.00033 -0.00017 0.00015 -0.00008 -0.00004 0.00014 -0.00002 0.00008 0.00002 0.00003 0.00014 -0.00017 -0.00010 -0.00002 -0.00003 -0.00016 0.00005 -0.00001 0.00014 0.00005 -0.00002 0.00005 -0.00005 0.00000 -0.00004 -0.00017 0.00019 -0.00004 -0.00008 0.00002 0.00006 0.00005 -0.00010 0.00004 -0.00007 0.00004 0.00003 -0.00006 0.00004 0.00001 -0.00004 -0.00003 0.00006 -0.00016 0.00007 -0.00002 0.00054 0.00033 -0.00015 -0.00031 -0.00017 -0.00009 -0.00025 -0.00011 -0.00003 -0.00018 -0.00004 0.00001 0.00000 0.00022 0.00014 0.00013 0.00035 0.00000 -0.00002 0.00021 -0.00023 -0.00026 -0.00029 -0.00041 -0.00044 -0.00047 -0.00035 -0.00039 -0.00041 -0.00027 -0.00014 -0.00008 0.00004 -0.00041 0.00020 -0.00062 -0.00001 0.00009 0.00015 -0.00004 0.00002 0.00056 0.00043 -0.00003 -0.00017 0.00023 -0.00001 0.00018 -0.00006 -0.00020 0.00004 -0.00006 0.00018 -0.00007 0.00004 -0.00007 0.00000 -0.00005 -0.00024 -0.00020 -0.00004 -0.00004 -0.00005 -0.00003 -0.00009 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 -0.00013 -0.00006 -0.00003 -0.00005 -0.00008 -0.00005 -0.00005 -0.00005 0.00023 -0.00019 0.00015 -0.00006 -0.00002 0.00012 -0.00003 0.00010 0.00011 0.00000 0.00013 -0.00023 -0.00010 0.00003 -0.00002 -0.00009 -0.00001 -0.00003 0.00012 0.00007 -0.00002 0.00005 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00005 0.00002 -0.00006 0.00004 0.00003 -0.00006 0.00004 0.00002 -0.00004 -0.00003 0.00007 -0.00044 -0.00016 -0.00021 -0.00066 -0.00078 -0.00031 -0.00057 -0.00040 -0.00026 -0.00052 -0.00035 -0.00020 -0.00046 -0.00029 -0.00019 -0.00020 -0.00007 -0.00004 -0.00005 0.00008 -0.00018 -0.00019 -0.00006 -0.00022 -0.00026 -0.00028 -0.00042 -0.00046 -0.00048 -0.00035 -0.00039 -0.00041 -0.00032 -0.00015 -0.00021 -0.00004 -0.00024 0.00025 -0.00035 0.00014 0.00010 0.00017 -0.00007 0.00000 0.00036 0.00027 -0.00013 -0.00021 0.00028 0.00009 0.00020 0.00002 -0.00018 0.00001 -0.00009 0.00010 3.93604 3.87219 3.67903 3.68769 3.69546 2.80098 2.64584 2.89841 2.89794 2.90169 2.09719 2.08792 2.07538 2.07511 2.08971 2.08386 2.08338 2.68730 2.68732 2.66474 2.66488 2.66277 2.06364 2.66337 2.06394 2.03163 1.87801 1.77825 1.85699 1.99110 1.93442 2.00831 1.90506 1.90112 1.92301 1.89245 1.92233 1.91941 1.94671 1.81496 1.82924 1.95389 1.95195 1.95872 1.91942 1.93555 1.92946 1.90080 1.88665 1.89090 2.09574 2.13738 2.04657 2.07969 2.07293 2.13053 2.09193 2.06119 2.12958 2.06719 2.10159 2.11441 2.06791 2.10162 2.11359 2.07926 2.07952 2.12438 -3.11877 -1.05543 1.05144 1.82760 -1.40630 -1.06234 -3.13111 1.05105 0.89661 -1.17215 3.01001 -3.08609 1.12833 -0.97270 -3.01576 -0.99018 1.22519 1.24930 -3.00831 -0.79294 -1.01487 1.01070 -3.05711 -3.13221 -1.02872 1.06897 -1.09547 1.00801 3.10571 1.19613 -2.98357 -0.88588 -0.06500 3.06707 -3.11899 0.01308 0.03563 -3.07218 3.08737 -0.02044 3.13623 -0.00717 0.00412 -3.13927 -3.09811 0.03132 0.01028 3.13970 3.13478 -0.01510 -0.00500 3.12831 3.14140 0.00810 0.01207 -3.12124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.004689 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.432117e-08 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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 7 9 12 13 16 8 11 8 9 10 17 18 19 20 21 22 23 12 13 14 15 16 24 16 25 2.0829 2.0491 1.9469 1.9514 1.9556 1.4823 1.4002 1.5338 1.5335 1.5355 1.1098 1.1049 1.0983 1.0981 1.1058 1.1028 1.1025 1.4221 1.4221 1.4101 1.4102 1.4091 1.0921 1.4094 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 1 1 1 8 8 9 6 6 6 7 7 17 2 2 2 7 7 19 7 7 7 21 21 22 6 6 12 3 3 11 4 4 11 12 12 16 13 13 16 5 5 14 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 8 9 10 9 10 10 7 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 12 13 13 11 14 14 11 15 15 16 24 24 16 25 25 14 15 15 116.3909 107.613 101.8781 106.4012 114.0829 110.8268 115.0695 109.1465 108.9197 110.1807 108.422 110.1547 109.9797 111.5365 103.991 104.8128 111.95 111.8399 112.2198 109.9707 110.9002 110.5471 108.9108 108.0978 108.3425 120.0783 122.4611 117.2605 119.1607 118.7692 122.0678 119.8582 118.1005 122.0148 118.4447 120.41 121.1453 118.486 120.4118 121.0985 119.1353 119.1494 121.7137 -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 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 11 11 11 8 8 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 6 6 13 13 6 6 12 12 3 3 11 11 4 4 11 11 12 12 24 24 13 13 25 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 17 18 12 13 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 3 14 3 14 4 15 4 15 16 24 16 24 16 25 16 25 5 15 5 15 5 14 5 -178.6673 -60.4625 60.2552 104.752 -80.5306 -60.8499 -179.3663 60.2434 51.3872 -67.1292 172.4806 -176.8087 64.6749 -55.7153 -172.7795 -56.7218 70.2026 71.5815 -172.3608 -45.4364 -58.1379 57.9198 -175.1558 -179.4496 -58.9266 61.2639 -62.7419 57.781 177.9716 68.553 -170.924 -50.7334 -3.706 175.7386 -178.6926 0.752 2.0554 -176.0373 176.9134 -1.1793 179.6869 -0.4204 0.2402 -179.8671 -177.5289 1.779 0.5959 179.9038 179.5937 -0.8703 -0.2982 179.2378 179.9996 0.4636 0.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 535.6263999999999 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669569 0.000000 6.025389 3.907961 0.000000 3.885801 6.877931 5.744800 0.000000 8.827983 9.177508 5.672217 5.673125 0.000000 3.187482 3.946445 3.095471 3.095495 6.045509 0.000000 2.004172 2.909492 4.577357 4.490168 8.290412 2.442459 0.000000 2.851767 3.464584 3.618348 3.617391 6.805174 1.422573 1.536975 0.000000 2.824891 1.948863 4.367518 5.497484 8.874067 2.943630 1.532017 2.588388 0.000000 2.831075 3.312922 5.569007 5.476507 9.235698 3.787019 1.532826 2.525392 2.555007 0.000000 4.371772 4.972846 2.880582 2.880464 4.675504 1.370005 3.712825 2.378204 4.259386 4.900911 0.000000 5.566682 5.050959 1.896696 4.180291 4.161354 2.390578 4.560049 3.222069 4.845724 5.658160 1.392569 0.000000 4.697892 6.243770 4.180590 1.896378 4.162037 2.390691 4.523556 3.221821 5.307462 5.620232 1.392710 2.415964 0.000000 6.774431 6.373540 2.842519 4.685809 2.855179 3.662798 5.877416 4.457349 6.238643 6.903201 2.412130 1.394924 2.789748 0.000000 6.080749 7.354849 4.686052 2.842299 2.856112 3.662862 5.849132 4.457137 6.603680 6.872117 2.412182 2.789674 1.394947 2.415865 0.000000 6.991928 7.410319 4.154593 4.154420 1.890138 4.155371 6.422890 4.960901 6.998891 7.433733 2.785366 2.416000 2.416099 1.394788 1.394862 0.000000 3.851489 3.115007 3.079263 4.461571 6.723185 2.065153 2.167389 1.096418 2.919912 2.759610 2.671878 3.047546 3.697700 4.242751 4.731362 4.954846 0.000000 2.961217 4.457997 4.404946 3.105794 6.650486 2.070227 2.174188 1.097835 3.520756 2.748601 2.633237 3.634770 3.018249 4.657778 4.194389 4.887350 1.759067 0.000000 2.944045 2.469149 5.410338 6.201401 9.921330 3.925900 2.190063 3.534206 1.095506 2.822697 5.274590 5.920755 6.238451 7.312985 7.572491 8.038868 3.923986 4.342763 0.000000 3.050564 2.486195 4.001656 5.227618 8.424164 2.612668 2.199242 2.823972 1.094584 3.517550 3.867213 4.424697 4.933143 5.800567 6.197139 6.561991 3.252022 3.809069 1.771248 0.000000 3.847868 2.973254 5.284397 6.097856 9.220221 4.115840 2.189671 2.792624 2.917373 1.094747 5.095600 5.609694 5.946837 6.814891 7.094944 7.475170 2.576601 3.102674 3.309986 3.903552 0.000000 2.939032 4.353794 6.139239 5.173221 9.156098 4.100402 2.186447 2.784706 3.503372 1.096746 5.059552 5.935162 5.534687 7.068008 6.735204 7.417949 3.118482 2.554412 3.782686 4.357341 1.759178 0.000000 3.029184 3.556552 6.391465 6.254919 10.269112 4.616192 2.186828 3.489931 2.755919 1.096276 5.828833 6.605400 6.550327 7.893914 7.847866 8.443535 3.772629 3.760974 2.578803 3.786404 1.770942 1.765549 0.000000 7.708152 6.745531 2.940125 5.773672 2.963747 4.543856 6.653588 5.272385 6.881263 7.626107 3.399123 2.156735 3.877666 1.087920 3.401128 2.154463 4.890793 5.552506 7.962394 6.443123 7.416302 7.856698 8.609474 0.000000 6.599513 8.335091 5.773949 2.940278 2.965049 4.544147 6.609323 5.272265 7.462956 7.576213 3.399336 3.877629 2.156933 3.401048 1.087956 2.154399 5.632320 4.851200 8.383101 7.069803 7.869898 7.318322 8.534481 4.298167 0.000000 0.2159826 0.0989298 0.0697911 -9.98281 -9.97764 -9.96023 -9.94342 -9.94340 -9.91125 -1.01370 -0.85013 -0.81257 -0.80137 -0.79734 -0.75923 -0.75344 -0.71309 -0.69642 -0.69084 -0.64763 -0.63795 -0.58762 -0.56769 -0.52896 -0.51202 -0.48702 -0.45583 -0.45367 -0.45311 -0.42354 -0.41133 -0.40877 -0.40002 -0.39331 -0.37526 -0.37134 -0.35985 -0.35783 -0.34857 -0.33424 -0.32324 -0.31907 -0.30936 -0.27728 -0.27682 -0.26979 -0.26695 -0.25911 -0.25525 -0.24658 -0.24575 -0.24221 -0.23760 -0.23045 -0.07801 -0.07521 -0.07313 -0.06780 -0.03519 -0.03217 -0.02648 0.00816 0.01620 0.01893 0.03140 0.03638 0.04060 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80343 -9.99839 -9.99463 -9.98374 -9.98369 -9.98281 -9.97764 -9.96023 -9.94342 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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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21478 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1.17440 0.81390 0.73891 0.72654 0.92604 0.81841 0.83897 0.12869 -0.04876 0.28932 1.17433 0.81399 0.75473 0.49408 0.90172 0.94951 0.78902 -0.06540 0.11859 0.18833 1.17433 0.81399 0.75471 0.49353 0.91007 0.94112 0.78893 -0.02483 0.07768 0.18856 1.17441 0.81400 0.74357 0.68120 0.79759 0.95043 0.82925 -0.06137 0.08798 0.26738 0.51588 0.23753 0.51666 0.22720 0.51063 0.17266 0.50780 0.15020 0.51030 0.24248 0.51085 0.23799 0.51015 0.23227 0.51144 0.21562 0.51138 0.21571 0.0999 -0.1772 -2.0271 2.0373 -138.0522 -142.7629 -140.1258 1.3966 3.0009 1.0496 2.2614 -2.4493 0.1879 1.3966 3.0009 1.0496 34.7150 -14.0249 -16.2044 38.5722 -12.9854 -12.6701 -2.0551 -3.8489 -7.5644 -2.3009 -7314.6691 -2746.6904 -443.7177 92.0564 87.9093 57.6789 2.1551 110.1702 32.7609 -1767.1727 -1312.5970 -562.2483 14.3780 39.0285 16.5626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535.6263999999999 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781649 0.000000 5.967465 3.999479 0.000000 4.179769 6.986676 5.832752 0.000000 9.073658 9.268475 5.792608 5.784953 0.000000 3.196501 4.040592 3.112510 3.186809 6.190111 0.000000 2.082899 2.976144 4.675278 4.543874 8.485724 2.457897 0.000000 2.936722 3.519174 3.878333 3.545795 7.033856 1.482342 1.533789 0.000000 2.829339 2.049055 4.229241 5.632924 8.933883 2.911034 1.533544 2.573689 0.000000 2.915909 3.375032 5.849300 5.396966 9.506294 3.823356 1.535535 2.526879 2.589435 0.000000 4.448976 5.026781 2.917367 2.931504 4.792138 1.400221 3.755939 2.450131 4.231481 4.971041 0.000000 5.633107 5.137233 1.946893 4.243502 4.229590 2.445214 4.675907 3.434099 4.808362 5.876656 1.422128 0.000000 4.909233 6.316169 4.233115 1.951438 4.230337 2.473966 4.607255 3.262607 5.364284 5.675897 1.422100 2.428475 0.000000 6.895009 6.443200 2.901982 4.773267 2.914318 3.746413 6.022894 4.686706 6.217703 7.159173 2.477975 1.410139 2.823071 0.000000 6.309739 7.427966 4.768817 2.896426 2.914765 3.765362 5.967504 4.558263 6.662358 6.990158 2.477387 2.822042 1.410220 2.461734 0.000000 7.159508 7.458380 4.217429 4.215260 1.955584 4.234737 6.545348 5.118591 7.000368 7.619103 2.836565 2.422195 2.423043 1.409122 1.409423 0.000000 3.943900 3.089150 3.490135 4.331931 6.949024 2.120338 2.158707 1.109805 2.867828 2.789758 2.729690 3.313669 3.684169 4.512136 4.790701 5.108455 0.000000 3.073904 4.511443 4.750242 2.896658 6.974110 2.132673 2.177440 1.104931 3.516901 2.740871 2.745507 3.925903 3.062305 4.992496 4.333267 5.131758 1.813983 0.000000 2.923000 2.548141 5.210478 6.386596 9.978924 3.886994 2.194795 3.525714 1.098282 2.863523 5.248128 5.861734 6.318720 7.271637 7.649793 8.039529 3.884384 4.346438 0.000000 3.067065 2.560279 3.571551 5.412517 8.335492 2.493416 2.193304 2.755172 1.098122 3.538492 3.734541 4.192080 4.939522 5.587512 6.176447 6.423728 3.116956 3.759734 1.823254 0.000000 3.934839 2.964316 5.670757 5.968890 9.500957 4.165381 2.177312 2.795540 2.919427 1.105850 5.170216 5.871929 5.974247 7.110411 7.192484 7.669619 2.601086 3.111136 3.315410 3.878635 0.000000 3.043775 4.412025 6.464925 4.990973 9.464657 4.119676 2.186795 2.768320 3.530839 1.102750 5.124611 6.180098 5.563280 7.366248 6.846318 7.630183 3.154540 2.520840 3.828208 4.364384 1.797057 0.000000 3.062359 3.628201 6.586369 6.229067 10.517933 4.631772 2.182134 3.488417 2.792243 1.102493 5.882727 6.776770 6.618808 8.104847 7.969139 8.606817 3.796546 3.752157 2.623230 3.830761 1.787696 1.787945 0.000000 7.799703 6.810531 2.999085 5.865041 3.026585 4.620316 6.807708 5.532705 6.834466 7.929885 3.463628 2.177170 3.915094 1.092055 3.452899 2.184036 5.221354 5.934574 7.880283 6.170544 7.783687 8.219316 8.854614 0.000000 6.867118 8.402174 5.860928 2.986079 3.026443 4.648042 6.722427 5.341465 7.540754 7.660878 3.463385 3.914206 2.177396 3.452649 1.092215 2.183949 5.646451 4.935809 8.491188 7.095266 7.919210 7.383675 8.636050 4.358270 0.000000 0.2077591 0.0941865 0.0679480 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 28018 LenC2= 5712 LenP2D= 18906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 5.68D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -527.701237648886 -527.749567878613 -0.048330229726 -527.910626231731 -0.161058353118 -527.915872634534 -0.005246402803 -527.920893223834 -0.005020589300 -527.921480102751 -0.000586878917 -527.921531574434 -0.000051471683 -527.921535006517 -0.000003432084 -527.921535268434 -0.000000261917 -527.921535280599 -0.000000012165 -527.921535284343 -0.000000003744 -527.921535284461 -0.000000000118 -527.921535284494 -0.000000000033 -527.921535284489 0.000000000005 -527.921535284 14 4.819111044111e+02 -3.067839525242e+03 1.125276442428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969789. IVT= 121263 IEndB= 121263 NGot= 939524096 MDV= 797668968 LenX= 797668968 LenY= 797635038 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.92995466e-02 -6.97146317e-02 -7.97514260e-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 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004057786 -0.015302525 0.012146238 -0.001708202 0.025375502 -0.010093625 -0.010479863 0.013853587 0.002106990 -0.007795241 -0.015699457 0.001818656 0.023133132 0.001705787 -0.003782453 -0.013511272 -0.000458553 0.032393228 0.001325075 0.007557203 -0.009280876 -0.012455748 -0.000365186 -0.018925101 0.000778553 -0.017127186 0.014227047 0.000795977 -0.001782770 -0.005734052 -0.014804558 -0.000748679 -0.002357616 0.015918828 0.002484691 -0.001991596 0.015613921 -0.000173329 -0.002209980 0.009091262 0.015077097 -0.000611561 0.011355368 -0.013549463 -0.000842797 -0.013211844 -0.000941366 0.001837768 -0.003169900 0.009951703 -0.004121771 -0.001738011 -0.007444104 -0.003904833 -0.003189218 -0.004129942 -0.001962739 0.005695418 -0.001494890 0.000467243 0.000971085 0.007846642 -0.001354282 0.002396259 -0.004577509 -0.000950188 -0.003524311 -0.000156801 0.003214758 0.001024477 0.003648474 -0.000052173 0.001546600 -0.003548924 -0.000036287 0.032393228 0.009444085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.936332342518 -527.936388790015 -0.000056447497 -527.936388696434 0.000000093580 -527.936389308710 -0.000000612275 -527.936389366279 -0.000000057569 -527.936389374875 -0.000000008596 -527.936389375582 -0.000000000707 -527.936389375643 -0.000000000061 -527.936389375654 -0.000000000011 -527.936389376 9 4.810873901851e+02 -3.035848881102e+03 1.109774926175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969789. IVT= 121263 IEndB= 121263 NGot= 939524096 MDV= 797668968 LenX= 797668968 LenY= 797635038 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= 16836 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812044 -10.007974 -10.002419 -9.994773 -9.993051 -9.992739 -9.985107 -9.968187 -9.952866 -9.952285 -9.918446 -0.993456 -0.841504 -0.804506 -0.791326 -0.785825 -0.748303 -0.744540 -0.711155 -0.697980 -0.692486 -0.649115 -0.642604 -0.582584 -0.567576 -0.524532 -0.507607 -0.481178 -0.455341 -0.453689 -0.450008 -0.422265 -0.412502 -0.406665 -0.394774 -0.393120 -0.371605 -0.366661 -0.359135 -0.356187 -0.350625 -0.335739 -0.318722 -0.314189 -0.307152 -0.276873 -0.276012 -0.269939 -0.267399 -0.261254 -0.257842 -0.251296 -0.249664 -0.245440 -0.240553 -0.231991 -0.097517 -0.094478 -0.080462 -0.076835 -0.051143 -0.047355 -0.044934 0.007736 0.012620 0.019411 0.024575 0.035083 0.037593 0.040666 0.046830 0.047991 0.051224 0.053451 0.059510 0.061231 0.066183 0.070908 0.078333 0.091694 0.101672 0.112168 0.116499 0.130093 0.137819 0.149326 0.156064 0.157247 0.171127 0.174779 0.180692 0.184559 0.204585 0.213908 0.215139 0.220506 0.244507 0.255651 0.279892 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-0.32202 0.61483 0.28260 0.91896 -1.36217 -1.33980 -0.87845 1.54655 3.00888 -0.28888 0.03988 -0.58729 1.05506 0.51423 -0.09558 -0.11025 0.14562 -0.11172 -0.48945 -1.80739 -1.04389 0.57444 -0.54306 -0.01630 -0.85638 -0.30326 -0.22495 0.50271 -0.05754 0.40360 3.24212 -0.05649 0.17645 -3.42829 -0.46420 -0.11808 -0.93319 0.10452 -0.39714 -0.69603 -0.08353 0.00551 -0.10983 -0.17340 -0.00991 0.01180 -0.01176 0.00526 -0.04239 0.13176 -0.05540 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21647 0.76597 1.36139 1.06117 1.21651 0.53516 0.31521 0.42585 0.03886 0.02462 0.02891 1.21434 0.76847 1.36252 1.02759 1.26137 0.55721 0.28947 0.47663 0.02826 0.02055 0.02760 1.21619 0.78928 1.25413 1.05574 1.33894 0.41445 0.27073 0.52545 0.01459 0.01866 0.01903 1.21591 0.78839 1.31494 0.97732 1.35977 0.46140 0.21100 0.54181 0.01743 0.01396 0.01844 1.21533 0.78868 0.92497 1.37576 1.35583 0.16609 0.52904 0.54458 0.00960 0.02470 0.01796 1.13230 0.85941 0.93945 0.91972 0.96544 1.37483 1.09580 0.18323 0.45521 0.34290 1.17465 0.81391 0.73294 0.65471 0.89481 0.73485 0.83429 0.06755 0.13295 0.11379 1.17444 0.81406 0.74545 0.63055 0.80926 0.98738 0.78215 0.02941 0.19220 0.07150 1.17451 0.81404 0.73146 0.81613 0.98458 0.71583 0.87360 0.29911 0.07686 0.17950 1.17423 0.81428 0.72424 0.70492 0.90304 0.94030 0.87439 0.17575 0.19604 0.13381 1.17436 0.81397 0.76415 0.28325 0.78783 0.91673 0.84643 0.01710 -0.32705 0.14481 1.17451 0.81391 0.74151 0.73707 0.89437 0.81358 0.82423 0.09260 -0.00021 0.27428 1.17451 0.81392 0.74155 0.72541 0.91005 0.78767 0.83418 0.10604 -0.01808 0.28371 1.17436 0.81404 0.75568 0.51013 0.89219 0.94337 0.78852 -0.04500 0.11721 0.19057 1.17436 0.81404 0.75548 0.51125 0.90016 0.93261 0.79118 -0.01162 0.07655 0.19907 1.17451 0.81401 0.74621 0.68579 0.76833 0.93612 0.82425 -0.01725 0.04560 0.26054 0.50772 0.24694 0.51041 0.23782 0.50857 0.17923 0.50439 0.15611 0.50451 0.25249 0.50806 0.24551 0.50724 0.23696 0.50763 0.21467 0.50766 0.21545 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 Br Br Br Br Br O C C C C C C C C C C H H H H H H H H H 0.009895 -0.034011 0.082803 0.079614 0.047465 -0.268288 -0.154453 -0.236396 -0.665617 -0.640983 0.578414 -0.365851 -0.358962 -0.141072 -0.143095 -0.238105 0.245348 0.251771 0.312202 0.339502 0.242995 0.246430 0.255804 0.277696 0.276896 0.00000 7.29113014e-03 -2.00741421e-01 -8.38181122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0185 -0.5102 -2.1304 2.1908 -138.4836 -144.0478 -140.8059 2.5426 3.4379 3.3270 2.6288 -2.9354 0.3065 2.5426 3.4379 3.3270 26.4098 -30.0309 -17.7118 39.0532 -20.3633 -12.8211 -4.3965 -7.3787 -7.0807 -4.6550 -7607.5606 -2822.5358 -519.6161 99.1045 48.5071 68.8089 -37.1730 66.3725 -34.5575 -1823.9552 -1377.2194 -570.7699 21.2802 23.6517 11.8936 0 -527.9363894 4.882E-9 2.652E-5 1.9544809,-2.1823724,0.2278915,1.8903518,2.5559862,2.473509 C01 [X(C10H9Br5O1)] 0.0072911 -0.2007414 -0.8381811 @ 0.000020374 -0.000014338 -0.000013116 -0.000004672 0.000016740 -0.000009192 -0.000007716 -0.000009771 -0.000011561 0.000011924 -0.000002473 0.000014315 -0.000012348 0.000014284 0.000007128 0.000083193 0.000005179 -0.000094186 -0.000012206 0.000000249 -0.000024741 0.000022446 0.000011280 0.000084056 -0.000013352 -0.000048313 0.000025430 0.000000709 -0.000003470 0.000027769 -0.000067822 0.000012307 0.000037821 -0.000009117 -0.000048505 0.000005579 0.000012725 0.000058379 -0.000014922 0.000023318 0.000011604 -0.000006327 0.000011050 -0.000009326 0.000001887 -0.000053802 0.000017298 0.000004698 0.000004614 -0.000022521 -0.000003966 -0.000018722 0.000026593 0.000018304 0.000022991 -0.000000163 -0.000021889 -0.000003823 0.000003729 -0.000024406 -0.000005578 -0.000026891 0.000001609 0.000002089 0.000002482 0.000004327 0.000009239 -0.000015207 -0.000009811 -0.000012454 -0.000005861 -0.000004305 -0.000003057 0.000026717 0.000005500 535.6263999999999 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000118274 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9Br5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 535.6263999999999 0 1 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22296.inp" -scrdir="/scratch/" chk=000118274-Freq.chk nprocshared=12 mem=21GB #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 000118274 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 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000090 0.000039 0.044099 0.012650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.403578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.0501603491 183 395 183 56 56 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 25 25 25 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 0 535.6263999999999 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781650 0.000000 5.967465 3.999478 0.000000 4.179769 6.986676 5.832752 0.000000 9.073658 9.268475 5.792608 5.784953 0.000000 3.196501 4.040592 3.112510 3.186809 6.190112 0.000000 2.082899 2.976144 4.675278 4.543874 8.485724 2.457896 0.000000 2.936722 3.519174 3.878333 3.545795 7.033857 1.482342 1.533789 0.000000 2.829340 2.049054 4.229241 5.632924 8.933883 2.911034 1.533544 2.573690 0.000000 2.915910 3.375031 5.849300 5.396966 9.506294 3.823356 1.535535 2.526879 2.589435 0.000000 4.448976 5.026782 2.917367 2.931503 4.792138 1.400221 3.755939 2.450132 4.231481 4.971041 0.000000 5.633107 5.137233 1.946894 4.243502 4.229591 2.445214 4.675907 3.434099 4.808362 5.876656 1.422128 0.000000 4.909233 6.316170 4.233115 1.951437 4.230338 2.473966 4.607254 3.262607 5.364284 5.675897 1.422100 2.428475 0.000000 6.895010 6.443200 2.901983 4.773266 2.914318 3.746414 6.022894 4.686707 6.217703 7.159173 2.477976 1.410139 2.823071 0.000000 6.309739 7.427966 4.768817 2.896426 2.914765 3.765362 5.967504 4.558263 6.662358 6.990159 2.477386 2.822042 1.410220 2.461733 0.000000 7.159508 7.458380 4.217429 4.215259 1.955584 4.234737 6.545348 5.118592 7.000368 7.619103 2.836565 2.422195 2.423043 1.409122 1.409423 0.000000 3.943901 3.089150 3.490134 4.331931 6.949024 2.120338 2.158707 1.109805 2.867828 2.789759 2.729689 3.313669 3.684169 4.512136 4.790701 5.108454 0.000000 3.073904 4.511443 4.750242 2.896658 6.974110 2.132673 2.177440 1.104932 3.516902 2.740872 2.745506 3.925903 3.062304 4.992496 4.333267 5.131758 1.813984 0.000000 2.923001 2.548140 5.210477 6.386596 9.978923 3.886993 2.194794 3.525713 1.098281 2.863523 5.248128 5.861733 6.318720 7.271637 7.649792 8.039529 3.884384 4.346438 0.000000 3.067065 2.560280 3.571551 5.412517 8.335492 2.493415 2.193304 2.755172 1.098122 3.538492 3.734541 4.192079 4.939522 5.587512 6.176446 6.423728 3.116956 3.759734 1.823253 0.000000 3.934840 2.964316 5.670757 5.968890 9.500957 4.165380 2.177312 2.795539 2.919427 1.105849 5.170216 5.871929 5.974246 7.110411 7.192483 7.669619 2.601086 3.111137 3.315410 3.878635 0.000000 3.043775 4.412025 6.464926 4.990974 9.464658 4.119676 2.186795 2.768319 3.530839 1.102751 5.124611 6.180098 5.563280 7.366248 6.846319 7.630184 3.154541 2.520841 3.828208 4.364384 1.797057 0.000000 3.062360 3.628201 6.586369 6.229068 10.517933 4.631772 2.182135 3.488416 2.792243 1.102493 5.882727 6.776770 6.618808 8.104847 7.969139 8.606817 3.796546 3.752158 2.623230 3.830762 1.787695 1.787945 0.000000 7.799703 6.810531 2.999085 5.865041 3.026585 4.620316 6.807708 5.532706 6.834466 7.929884 3.463628 2.177171 3.915094 1.092056 3.452899 2.184037 5.221353 5.934574 7.880282 6.170544 7.783687 8.219316 8.854613 0.000000 6.867118 8.402175 5.860928 2.986078 3.026444 4.648043 6.722427 5.341466 7.540755 7.660879 3.463385 3.914207 2.177396 3.452649 1.092216 2.183950 5.646452 4.935809 8.491188 7.095266 7.919210 7.383676 8.636051 4.358271 0.000000 C10H9Br5O 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 0 535.6263999999999 AuxInfo=1/0/N:10,14,15,9,8,16,12,13,11,7,2,5,3,4,1,6/E:(2,3)(7,8)(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:25BrBrBrBrBrOCCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s7;s6;s3s11;s4s11;s12;s13;s5s14s15;s8;s8;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2077591 0.0941865 0.0679480 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= 5995 NPrTT= 28018 LenC2= 5712 LenP2D= 18906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 5.68D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -527.741500491585 -527.779412351849 -0.037911860264 -527.921608458217 -0.142196106368 -527.928125049300 -0.006516591083 -527.935513333909 -0.007388284608 -527.936363917657 -0.000850583748 -527.936418449870 -0.000054532213 -527.936424225403 -0.000005775533 -527.936424526517 -0.000000301114 -527.936424554233 -0.000000027716 -527.936424561743 -0.000000007510 -527.936424562180 -0.000000000436 -527.936424562240 -0.000000000060 -527.936424562254 -0.000000000014 -527.936424562 14 4.810873668864e+02 -3.035848877865e+03 1.109774926067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144971179. IVT= 122653 IEndB= 122653 NGot= 2818572288 MDV= 2676715770 LenX= 2676715770 LenY= 2676681840 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571851 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856249. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.12D-15 1.28D-09 XBig12= 4.80D+02 9.93D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.12D-15 1.28D-09 XBig12= 1.02D+02 1.89D+00. 75 vectors produced by pass 2 Test12= 9.12D-15 1.28D-09 XBig12= 1.23D+00 1.59D-01. 75 vectors produced by pass 3 Test12= 9.12D-15 1.28D-09 XBig12= 1.74D-03 4.51D-03. 62 vectors produced by pass 4 Test12= 9.12D-15 1.28D-09 XBig12= 4.24D-07 6.29D-05. 10 vectors produced by pass 5 Test12= 9.12D-15 1.28D-09 XBig12= 9.03D-11 8.92D-07. 2 vectors produced by pass 6 Test12= 9.12D-15 1.28D-09 XBig12= 1.84D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.242 -2.040 240.930 5.255 -7.401 107.603 380.936 -1.377 468.657 19.159 -31.179 180.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360S 2017-08-28T16:41:23.000+02:00 -18.81204 -10.00797 -10.00242 -9.99477 -9.99305 -9.99273 -9.98511 -9.96819 -9.95286 -9.95228 -9.91845 -0.99345 -0.84150 -0.80451 -0.79132 -0.78582 -0.74830 -0.74454 -0.71116 -0.69798 -0.69249 -0.64912 -0.64260 -0.58258 -0.56757 -0.52453 -0.50760 -0.48118 -0.45534 -0.45369 -0.45001 -0.42226 -0.41250 -0.40667 -0.39477 -0.39312 -0.37161 -0.36666 -0.35913 -0.35619 -0.35063 -0.33574 -0.31872 -0.31419 -0.30715 -0.27688 -0.27601 -0.26994 -0.26740 -0.26125 -0.25784 -0.25130 -0.24967 -0.24544 -0.24055 -0.23199 -0.09752 -0.09448 -0.08046 -0.07683 -0.05114 -0.04736 -0.04493 0.00773 0.01261 0.01941 0.02454 0.03508 0.03760 0.04067 0.04682 0.04799 0.05123 0.05345 0.05952 0.06122 0.06617 0.07091 0.07833 0.09168 0.10167 0.11216 0.11650 0.13009 0.13782 0.14932 0.15606 0.15725 0.17113 0.17477 0.18069 0.18455 0.20459 0.21391 0.21514 0.22050 0.24450 0.25565 0.27989 0.28360 0.29626 0.30166 0.31664 0.32924 0.33398 0.33593 0.34574 0.34685 0.34817 0.35724 0.36032 0.36687 0.37109 0.37917 0.38024 0.38357 0.38728 0.39648 0.39811 0.40691 0.40802 0.41941 0.42493 0.43243 0.44435 0.45207 0.46122 0.46705 0.47001 0.47807 0.48449 0.49099 0.49713 0.50509 0.52636 0.54529 0.55317 0.56119 0.56937 0.59848 0.62831 0.67474 0.75501 0.76045 0.77649 0.78278 0.87404 0.88477 0.89088 0.92682 0.94807 0.97040 0.97298 0.97934 1.03830 1.05010 1.06227 1.08930 1.09852 1.14049 1.15380 1.17510 1.22306 1.24602 1.27282 1.32928 1.74728 6.06771 6.79232 7.42874 8.11006 8.38484 22.24096 22.41673 22.48083 22.53508 22.56372 22.58943 22.60289 22.61487 22.63694 22.74207 41.54363 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 Br Br Br Br Br O C C C C C C C C C C H H H H H H H H H 0.009896 -0.034012 0.082863 0.079664 0.047444 -0.268269 -0.154397 -0.236557 -0.665578 -0.641001 0.578512 -0.365970 -0.359068 -0.141069 -0.143063 -0.238108 0.245378 0.251812 0.312201 0.339494 0.243001 0.246432 0.255818 0.277688 0.276890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br Br Br O C C C C C C C C C C 0.009896 -0.034012 0.082863 0.079664 0.047444 -0.268269 -0.154397 0.260633 -0.013883 0.104250 0.578512 -0.365970 -0.359068 0.136618 0.133827 -0.238108 0.00000 4.31168345e-02 2.00983577e-01 8.37016270e-01 2.46241948e+02 -2.03984981e+00 2.40929769e+02 5.25498788e+00 -7.40062987e+00 1.07602509e+02 -5.1975 0.0002 0.0004 0.0004 3.5883 5.3045 11.4146 22.3809 33.2558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3103 22.3268 33.2364 49.9320 71.4243 91.7062 111.9610 119.8783 132.4068 142.8374 168.8677 176.3113 184.3224 221.4480 228.9959 239.9053 269.0946 273.1447 313.7246 347.7213 349.8074 406.3528 455.7026 499.2747 505.9753 521.5770 562.1918 597.6729 660.6546 707.1534 729.9160 800.8855 827.6815 864.3196 866.6532 875.7417 928.7405 972.2026 990.3929 1030.6033 1052.0795 1091.2710 1096.0529 1183.8142 1187.5000 1214.5286 1243.1275 1246.5056 1275.5573 1327.9708 1356.7953 1362.2114 1395.0600 1413.6566 1432.6356 1449.8167 1465.3746 1470.4484 1533.7184 1555.7840 2973.3056 2993.4042 3056.0814 3081.5893 3089.2807 3110.2291 3176.4765 3184.4445 3186.4368 30.9300 30.8149 28.3931 23.8564 32.5919 8.7465 38.7333 20.9745 4.1386 6.3846 9.3663 4.6449 4.6699 53.1267 1.2133 4.8661 3.8836 2.7444 4.2215 4.1751 6.3596 5.2768 3.7148 4.9897 4.2197 6.9089 3.8733 4.2073 9.3134 10.0325 6.7812 5.8025 3.7412 1.5791 1.4679 1.3661 2.5225 2.1643 1.7391 5.5802 1.8109 1.3792 2.4151 1.6414 1.5826 3.0806 1.2855 1.3702 2.2972 4.7183 3.7261 1.5729 1.2174 2.3273 1.1127 1.0893 1.0613 1.0501 9.5033 7.6560 1.0591 1.0368 1.1029 1.0563 1.0974 1.1009 1.1124 1.0930 1.0938 0.0023 0.0091 0.0185 0.0350 0.0980 0.0433 0.2861 0.1776 0.0427 0.0767 0.1574 0.0851 0.0935 1.5350 0.0375 0.1650 0.1657 0.1206 0.2448 0.2974 0.4585 0.5134 0.4545 0.7328 0.6365 1.1074 0.7213 0.8855 2.3950 2.9559 2.1286 2.1928 1.5100 0.6950 0.6496 0.6173 1.2819 1.2053 1.0050 3.4921 1.1810 0.9677 1.7094 1.3553 1.3149 2.6774 1.1704 1.2543 2.2021 4.9025 4.0414 1.7196 1.3960 2.7402 1.3456 1.3491 1.3427 1.3378 13.1709 10.9182 5.5168 5.4735 6.0693 5.9099 6.1708 6.2745 6.6129 6.5303 6.5431 0.0624 0.0740 0.0712 0.6451 0.1669 0.2899 0.0366 0.0990 0.4094 3.2988 2.0085 0.5990 6.6551 0.0761 0.2338 0.4788 4.3676 1.6227 4.7840 1.6407 4.3092 1.7154 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