Gaussian 09 GINC-KIMIK2026 CBGUSER 000097594 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 355.9678999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20212.inp" -scrdir="/scratch/" chk=000097594.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 000097594 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 6 7 19 6 8 20 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.9561 1.9517 1.2318 1.5281 1.4915 1.0959 1.5231 1.5044 1.0957 1.395 1.3949 1.3886 1.3886 1.3949 1.0868 1.3949 1.0863 1.3949 1.0842 1.3948 1.0846 1.3947 1.086 1.3948 1.086 1.3949 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 1 6 6 7 2 2 2 6 6 8 3 3 4 4 4 9 5 5 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 6 7 19 7 19 19 6 8 20 8 20 20 4 5 5 9 11 11 10 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 108.5658 110.1475 104.0051 114.0923 108.2462 111.2626 108.4588 109.9958 104.348 113.7075 108.558 111.3167 122.2524 122.2129 115.4149 119.995 120.0084 119.9966 119.5339 119.5526 120.9134 119.9997 120.757 119.2433 119.5443 121.088 119.3677 119.9966 122.6414 117.3544 119.5406 122.6602 117.7925 120.0026 120.005 119.9925 119.9988 120.0087 119.9925 120.0016 120.0363 119.9617 119.9999 120.0254 119.9744 120.0029 120.0022 119.9948 120.003 120.0029 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 7 7 19 19 1 1 6 6 19 19 2 2 8 8 20 20 2 2 6 6 20 20 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 5 3 5 3 5 9 11 9 11 9 11 3 4 3 4 3 4 10 12 10 12 10 12 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 -42.8171 141.0814 80.427 -95.6745 -155.1223 28.7763 -87.5892 92.3908 150.0284 -29.9916 27.2062 -152.8138 -33.9879 142.1153 88.7164 -95.1805 -146.7959 29.3073 -88.1223 91.8519 150.0221 -30.0037 27.0328 -152.993 179.9986 0.0097 0.0186 -179.9703 -179.986 -1.0173 -0.006 178.9627 179.9856 0.0129 0.0117 -179.9609 -179.9816 -0.9383 -0.0078 179.0355 -0.0215 -179.9801 179.9676 0.009 -0.005 -179.9826 179.9682 -0.0095 -0.0036 179.7684 -179.0259 0.7461 -0.0029 179.7919 -179.0925 0.7024 0.0119 -179.9216 179.9705 0.037 -0.0056 -179.9359 179.972 0.0417 0.0007 179.9342 -179.7715 0.162 0.0096 179.9399 -179.7854 0.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 8515 NPrTT= 42579 LenC2= 7699 LenP2D= 25415. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 8.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00276 0.00504 0.00720 0.01619 0.01660 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02174 0.02197 0.02204 0.02209 0.02245 0.02961 0.04524 0.05606 0.06762 0.07112 0.10994 0.11114 0.13864 0.15240 0.15845 0.15999 0.16000 0.16000 0.16000 0.16001 0.16012 0.16020 0.16066 0.16195 0.18221 0.19159 0.21676 0.21995 0.22001 0.22007 0.22084 0.23422 0.23541 0.23681 0.24393 0.24630 0.25401 0.26520 0.29697 0.30816 0.32077 0.33636 0.34100 0.34426 0.35199 0.35246 0.35265 0.35268 0.35272 0.35275 0.35278 0.35378 0.35472 0.35541 0.42245 0.42354 0.42496 0.42942 0.46160 0.46336 0.46483 0.46511 0.46620 0.46851 0.47384 0.47958 0.90354 RFO step: Lambda=-1.67401277D-08. 1 2 3 0.00169946 0.00000128 0.00000000 0.00000054 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.86931 3.86639 2.35427 2.91865 2.86110 2.08285 2.91834 2.86108 2.08369 2.68181 2.68406 2.68184 2.68386 2.66763 2.07298 2.66749 2.07298 2.66513 2.07028 2.66528 2.07044 2.67279 2.06991 2.67286 2.06993 2.67450 2.06966 2.67434 2.06962 2.07020 2.07017 1.91976 1.94150 1.79558 1.94637 1.91991 1.93529 1.92236 1.94044 1.79674 1.94761 1.91791 1.93329 2.16944 2.17145 1.94228 2.08477 2.11303 2.08537 2.08635 2.11172 2.08511 2.09991 2.08913 2.09406 2.10001 2.08881 2.09427 2.09522 2.08932 2.09856 2.09555 2.09013 2.09741 2.09449 2.09250 2.09619 2.09452 2.09230 2.09636 2.09941 2.08926 2.09451 2.09917 2.08954 2.09447 2.09198 2.09526 2.09594 2.09201 2.09500 2.09618 -0.55906 2.58687 1.60354 -1.53372 -2.52492 0.62101 -1.78412 1.36276 2.34881 -0.78750 0.20284 -2.93347 -0.49145 2.64580 1.67255 -1.47339 -2.45903 0.67822 -1.76540 1.38029 2.36402 -0.77348 0.22117 -2.91633 -3.13517 0.02038 0.00122 -3.12642 3.13652 -0.01926 0.00022 3.12763 -3.13644 0.01970 0.00112 -3.12593 3.13649 -0.02000 -0.00100 3.12569 -0.00042 -3.13796 3.12717 -0.01037 0.00049 -3.13720 3.12749 -0.01020 -0.00247 3.13992 -3.12979 0.01259 -0.00072 3.14143 -3.12735 0.01479 -0.00181 -3.14095 3.13572 -0.00341 -0.00221 -3.14122 3.13547 -0.00354 0.00326 -3.14079 -3.13913 0.00001 0.00233 3.14134 -3.13981 -0.00081 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00153 -0.00133 -0.00086 -0.00078 -0.00059 -0.00050 -0.00094 -0.00085 -0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00004 0.00007 0.00008 0.00007 0.00008 -0.00001 0.00000 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00010 0.00004 0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00005 0.00005 -0.00006 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00009 0.00009 0.00012 0.00012 0.00015 0.00014 0.00012 0.00007 0.00011 0.00006 0.00010 0.00005 -0.00013 -0.00012 -0.00011 -0.00010 -0.00019 -0.00019 -0.00029 -0.00029 -0.00029 -0.00029 -0.00022 -0.00022 -0.00005 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00009 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00005 0.00006 0.00005 0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 0.00014 0.00002 0.00008 -0.00003 -0.00009 -0.00002 -0.00007 -0.00001 0.00001 0.00001 0.00006 0.00007 0.00002 0.00003 0.00001 0.00002 -0.00010 -0.00010 0.00002 0.00002 0.00005 0.00003 -0.00002 -0.00003 0.00018 0.00034 -0.00003 -0.00004 -0.00014 0.00005 0.00013 -0.00014 -0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00009 0.00022 -0.00012 0.00007 -0.00028 0.00002 -0.00008 0.00009 0.00009 0.00014 0.00012 -0.00010 -0.00002 0.00012 -0.00011 0.00000 0.00003 -0.00007 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00007 -0.00009 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00114 0.00093 0.00118 0.00097 0.00133 0.00112 0.00041 0.00040 0.00036 0.00035 0.00031 0.00030 -0.00192 -0.00171 -0.00203 -0.00182 -0.00172 -0.00151 -0.00115 -0.00107 -0.00087 -0.00079 -0.00116 -0.00108 -0.00006 -0.00003 -0.00005 -0.00001 -0.00001 0.00006 -0.00002 0.00004 0.00007 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00008 0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 0.00009 0.00001 0.00002 -0.00006 -0.00009 -0.00006 -0.00007 -0.00004 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00008 -0.00006 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 3.86949 3.86673 2.35424 2.91861 2.86096 2.08289 2.91847 2.86093 2.08367 2.68178 2.68406 2.68180 2.68388 2.66764 2.07298 2.66752 2.07297 2.66514 2.07028 2.66527 2.07043 2.67280 2.06990 2.67285 2.06992 2.67450 2.06966 2.67437 2.06962 2.07020 2.07017 1.91972 1.94143 1.79549 1.94659 1.91979 1.93535 1.92209 1.94046 1.79667 1.94770 1.91801 1.93342 2.16956 2.17135 1.94227 2.08489 2.11292 2.08536 2.08638 2.11165 2.08515 2.09990 2.08916 2.09403 2.09998 2.08887 2.09425 2.09524 2.08938 2.09848 2.09553 2.09013 2.09743 2.09450 2.09251 2.09617 2.09451 2.09232 2.09635 2.09938 2.08927 2.09453 2.09916 2.08956 2.09446 2.09198 2.09524 2.09597 2.09203 2.09497 2.09618 -0.55792 2.58780 1.60471 -1.53275 -2.52359 0.62213 -1.78370 1.36317 2.34916 -0.78715 0.20315 -2.93317 -0.49336 2.64410 1.67052 -1.47521 -2.46075 0.67671 -1.76655 1.37922 2.36315 -0.77427 0.22001 -2.91740 -3.13523 0.02035 0.00117 -3.12643 3.13651 -0.01920 0.00020 3.12767 -3.13637 0.01975 0.00111 -3.12595 3.13649 -0.02002 -0.00093 3.12575 -0.00037 -3.13795 3.12719 -0.01039 0.00044 -3.13722 3.12746 -0.01020 -0.00238 3.13994 -3.12977 0.01254 -0.00081 3.14137 -3.12742 0.01475 -0.00180 -3.14095 3.13577 -0.00338 -0.00218 -3.14118 3.13547 -0.00353 0.00318 -3.14085 -3.13913 0.00002 0.00237 3.14137 -3.13981 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.006723 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.674948e-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 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 6 7 19 6 8 20 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 2.0475 2.046 1.2458 1.5445 1.514 1.1022 1.5443 1.514 1.1026 1.4192 1.4203 1.4192 1.4202 1.4117 1.097 1.4116 1.097 1.4103 1.0955 1.4104 1.0956 1.4144 1.0953 1.4144 1.0954 1.4153 1.0952 1.4152 1.0952 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 1 6 6 7 2 2 2 6 6 8 3 3 4 4 4 9 5 5 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 6 7 19 7 19 19 6 8 20 8 20 20 4 5 5 9 11 11 10 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 109.9939 111.2399 102.8792 111.5189 110.0025 110.8837 110.1433 111.1792 102.9458 111.5899 109.8883 110.7691 124.2996 124.4152 111.2847 119.4487 121.0678 119.4828 119.5389 120.9926 119.4681 120.3158 119.6984 119.981 120.3216 119.6801 119.9931 120.0471 119.709 120.2389 120.0661 119.7558 120.1725 120.0053 119.8916 120.1026 120.0069 119.88 120.1127 120.2871 119.706 120.0069 120.2738 119.7218 120.0044 119.8616 120.0496 120.0887 119.8633 120.0344 120.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 7 7 19 19 1 1 6 6 19 19 2 2 8 8 20 20 2 2 6 6 20 20 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 5 3 5 3 5 9 11 9 11 9 11 3 4 3 4 3 4 10 12 10 12 10 12 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 -32.0316 148.2169 91.876 -87.8755 -144.667 35.5814 -102.2224 78.0806 134.5767 -45.1203 11.6217 -168.0753 -28.1578 151.5934 95.8298 -84.419 -140.892 38.8592 -101.15 79.0848 135.4483 -44.3169 12.6721 -167.0932 -179.6319 1.1677 0.0699 -179.1304 179.7096 -1.1033 0.0128 179.1998 -179.7047 1.1287 0.0642 -179.1024 179.7079 -1.1456 -0.0575 179.0889 -0.0242 -179.7921 179.1738 -0.594 0.028 -179.7483 179.1919 -0.5843 -0.1413 179.9043 -179.3239 0.7216 -0.0412 179.9904 -179.1841 0.8476 -0.1039 -179.963 179.6634 -0.1956 -0.1268 -179.9787 179.6489 -0.203 0.187 -179.954 -179.8587 0.0003 0.1336 179.9854 -179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9678999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.667998 0.000000 3.094523 3.023417 0.000000 1.956143 4.145875 2.420995 0.000000 4.143243 1.951735 2.416053 2.579274 0.000000 2.839893 2.830476 1.231767 1.528085 1.523112 0.000000 2.839156 4.612010 3.205474 1.491474 3.450248 2.533818 0.000000 4.593311 2.842630 3.266972 3.448929 1.504397 2.534886 4.631367 0.000000 3.583325 5.702116 4.570459 2.500159 4.443671 3.773132 1.394997 5.511602 0.000000 5.673440 3.582813 4.613672 4.432770 2.500157 3.764367 5.502586 1.388567 6.145854 0.000000 3.634954 4.452175 3.124602 2.500279 3.866393 2.898040 1.394939 5.237635 2.416114 6.221133 0.000000 4.416906 3.623063 3.221697 3.851191 2.500382 2.887144 5.218068 1.388553 6.211366 2.416048 5.783135 0.000000 4.772013 6.504215 5.566826 3.781951 5.534432 4.901978 2.416098 6.729460 1.394878 7.326952 2.789827 7.493133 0.000000 6.464608 4.769688 5.632504 5.519626 3.781989 4.892092 6.714525 2.404975 7.320197 1.394869 7.498874 2.789818 8.557400 0.000000 4.810766 5.441949 4.456921 3.781990 5.082704 4.265205 2.416006 6.507057 2.789730 7.390305 1.394871 7.142226 2.415942 8.710814 0.000000 5.395601 4.799907 4.562687 5.064422 3.782072 4.254102 6.483394 2.404886 7.375277 2.789716 7.139668 1.394832 8.700097 2.416007 8.501328 0.000000 5.284201 6.391893 5.520629 4.281249 5.802940 5.099725 2.789775 7.160150 2.415880 7.880790 2.416070 7.896968 1.394704 9.185612 1.394944 9.199473 0.000000 6.344534 5.277402 5.611695 5.784911 4.281320 5.088785 7.138774 2.776923 7.867392 2.415878 7.897385 2.416029 9.177780 1.394764 9.203558 1.394959 9.779372 0.000000 2.462710 4.441728 3.244828 1.095851 2.615493 2.141154 2.147280 3.172465 2.645132 3.882291 3.374447 3.729662 4.019647 4.900727 4.532918 4.780718 4.788766 5.282802 0.000000 4.446205 2.463651 3.220159 2.621550 1.095654 2.140694 3.181495 2.159180 3.900943 2.645382 3.747076 3.375386 4.922239 4.020158 4.801333 4.533909 5.305323 4.789591 2.414044 0.000000 3.622893 6.163109 5.062040 2.720022 4.658409 4.124768 2.162781 5.483971 1.086753 5.963623 3.406002 6.174551 2.146578 7.020317 3.876415 7.200357 3.395544 7.577856 2.449514 4.057587 0.000000 6.140214 3.625620 5.077721 4.649599 2.717582 4.115773 5.480106 2.160103 5.968966 1.086338 6.187018 3.404714 7.033388 2.147565 7.219476 3.876006 7.597034 3.396032 4.040336 2.446805 5.791051 0.000000 3.735154 3.945554 2.433887 2.751885 3.663059 2.606668 2.180086 5.020881 3.415523 6.140031 1.084180 5.419318 3.873084 7.388385 2.123884 6.801235 3.379910 7.672436 3.751957 3.825612 4.327386 6.222966 0.000000 3.910160 3.713689 2.543000 3.641842 2.744565 2.588561 4.992163 2.174800 6.121691 3.413096 5.408041 1.084559 7.372317 3.873720 6.791423 2.128980 7.659970 3.383414 3.805900 3.745682 6.204400 4.322231 4.915078 0.000000 5.540918 7.434372 6.592622 4.652696 6.398942 5.858741 3.400317 7.513201 2.154129 7.983128 3.875863 8.318459 1.086036 9.168417 3.400077 9.461825 2.153840 9.846641 4.714380 5.692709 2.468890 7.618327 4.959039 8.266487 0.000000 7.394422 5.541213 6.651672 6.384704 4.652729 5.849345 7.499909 3.390369 7.977452 2.154158 8.325642 3.875851 9.170224 1.086033 9.474765 3.400135 9.856905 2.153892 5.671301 4.714729 7.605465 2.470789 8.283532 4.959695 9.698494 0.000000 5.599563 5.720736 4.866483 4.653186 5.695290 4.894151 3.400515 7.157876 3.875842 8.088167 2.154523 7.751197 3.399904 9.423590 1.086117 9.135973 2.153797 9.890760 5.480871 5.507950 4.962518 7.923981 2.436835 7.329009 4.296617 10.207727 0.000000 5.670227 5.586725 4.985088 5.675636 4.653154 4.883107 7.130421 3.390492 8.068806 3.875837 7.744640 2.154380 9.407515 3.400066 9.131026 1.086126 9.881087 2.153951 5.487827 5.481830 7.901045 4.962122 7.335465 2.444113 10.189038 4.296807 9.732300 0.000000 6.313538 7.259283 6.523167 5.367341 6.809075 6.151705 3.875867 8.190905 3.400129 8.872158 3.400251 8.958383 2.153990 10.192615 2.154128 10.267734 1.086092 10.827916 5.854555 6.275257 4.290376 8.527086 4.269654 8.719305 2.480681 10.830739 2.480337 10.957384 0.000000 7.207288 6.306681 6.620229 6.789704 5.367319 6.140549 8.167229 3.862922 8.855739 3.400053 8.957080 3.400121 10.181615 2.153974 10.269929 2.154057 10.825361 1.085999 6.251921 5.855311 8.504328 4.291178 8.730686 4.274254 10.816782 2.480704 10.965637 2.480505 11.876812 0.000000 0.3487899 0.1856865 0.1440319 -9.93599 -9.91958 -9.91917 -9.91717 -9.91693 -9.91623 -9.91604 -9.91462 -9.91406 -9.91399 -9.91335 -0.99798 -0.81783 -0.81282 -0.77875 -0.77184 -0.71010 -0.70647 -0.69674 -0.69565 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0.01755 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21466 0.77226 1.36913 1.03551 1.24861 0.53417 0.25834 0.41465 0.02831 0.02513 0.02975 1.21447 0.77177 1.36959 0.97732 1.30704 0.53296 0.20750 0.46156 0.02853 0.02313 0.03196 1.13252 0.85910 0.97886 0.86723 1.11917 1.17686 1.08153 0.36383 0.35679 0.17883 1.17437 0.81387 0.71170 0.94119 0.92095 0.78816 0.90474 0.16914 0.12675 0.32754 1.17437 0.81386 0.71168 0.94078 0.91943 0.76671 0.92661 0.17438 0.11360 0.34257 1.17461 0.81368 0.79201 0.32002 0.78553 0.80116 0.87377 0.09037 0.04212 -0.02083 1.17433 0.81396 0.75803 0.31946 0.86638 0.85215 0.90014 -0.15682 0.02907 -0.14513 1.17434 0.81395 0.75844 0.31747 0.86328 0.83382 0.92151 -0.14949 0.08430 -0.20769 1.17435 0.81402 0.75378 0.54022 0.91061 0.84099 0.88332 0.10671 0.20225 0.16785 1.17434 0.81402 0.75344 0.53936 0.91037 0.82077 0.90814 0.10624 0.20143 0.16689 1.17434 0.81397 0.75506 0.54675 0.91361 0.82606 0.89864 0.06873 0.15856 0.19629 1.17433 0.81398 0.75470 0.54466 0.91389 0.80635 0.92225 0.06757 0.16427 0.18744 1.17438 0.81411 0.75638 0.51158 0.90483 0.82848 0.89328 0.05303 0.13452 0.16059 1.17438 0.81410 0.75650 0.51214 0.90423 0.80604 0.91578 0.05523 0.15578 0.13782 1.17438 0.81408 0.75650 0.51719 0.90492 0.83608 0.88472 0.04137 0.20621 0.10264 1.17438 0.81408 0.75647 0.51800 0.90364 0.81209 0.90987 0.04220 0.21394 0.09506 1.17439 0.81411 0.75813 0.51981 0.92283 0.82414 0.87424 0.16234 0.14489 0.04234 1.17439 0.81411 0.75797 0.51900 0.92185 0.80537 0.89476 0.16301 0.18112 0.00644 0.51363 0.16132 0.51307 0.16127 0.51975 0.23443 0.51975 0.23302 0.51722 0.20484 0.51768 0.20656 0.51979 0.24194 0.51987 0.24173 0.51949 0.24035 0.51951 0.24031 0.51975 0.24056 0.51971 0.24037 -0.0483 0.3805 -4.0538 4.0719 -101.3531 -130.0758 -121.4331 -8.4432 -0.8187 -0.5428 16.2676 -12.4551 -3.8124 -8.4432 -0.8187 -0.5428 1.7538 2.4738 -67.5972 4.2850 3.8373 -41.2778 -4.3778 4.2396 -10.7175 -25.1164 -5319.1491 -1673.5047 -924.8034 -384.8396 -29.5742 -130.2559 -32.0083 -6.3765 -20.5515 -1314.8213 -1052.6942 -412.4214 -21.2355 -6.3437 -27.2700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9678999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.909367 0.000000 3.175933 3.159947 0.000000 2.047548 4.303188 2.471054 0.000000 4.283595 2.046008 2.472203 2.549900 0.000000 2.956426 2.957578 1.245826 1.544481 1.544320 0.000000 2.954805 4.738500 3.314901 1.514031 3.313933 2.528476 0.000000 4.660253 2.952405 3.347114 3.278036 1.514016 2.529396 4.381032 0.000000 3.858926 5.635262 4.660890 2.533579 4.125119 3.715234 1.419154 5.020677 0.000000 5.571161 3.846399 4.691717 4.102869 2.534741 3.721913 5.032889 1.419169 5.308502 0.000000 3.618844 4.804805 3.337487 2.555217 3.919384 2.998937 1.420341 5.226143 2.452642 6.049902 0.000000 4.669810 3.626259 3.387040 3.854408 2.554168 2.993126 5.194114 1.420237 6.007189 2.452381 5.958542 0.000000 5.031995 6.449299 5.701721 3.835132 5.227158 4.870169 2.455444 6.259298 1.411652 6.490966 2.830803 7.315402 0.000000 6.352620 5.020784 5.743339 5.189186 3.835885 4.875721 6.252378 2.455461 6.470402 1.411575 7.340105 2.830533 7.694530 0.000000 4.847240 5.738016 4.681566 3.846297 5.064893 4.346784 2.452018 6.423424 2.825001 7.107903 1.410328 7.273819 2.448847 8.436648 0.000000 5.578188 4.851897 4.736724 4.993011 3.845816 4.343085 6.380629 2.452231 7.052288 2.825033 7.263081 1.410407 8.398988 2.448832 8.574829 0.000000 5.445316 6.495450 5.712092 4.349198 5.626717 5.126848 2.835296 6.872567 2.447480 7.302747 2.450585 7.871534 1.414378 8.596241 1.415283 9.081960 0.000000 6.356497 5.441560 5.763684 5.567115 4.349315 5.128092 6.841655 2.835403 7.257230 2.447467 7.873100 2.450419 8.569851 1.414417 9.095061 1.415202 9.408022 0.000000 2.532459 4.615618 3.279342 1.102195 2.622963 2.182853 2.167223 2.921094 2.622752 3.429518 3.458509 3.609626 4.028749 4.405955 4.613130 4.545021 4.842966 4.885880 0.000000 4.623657 2.532349 3.266226 2.640654 1.102641 2.181583 2.978321 2.166108 3.472886 2.624483 3.691177 3.455781 4.464068 4.029777 4.634086 4.611186 4.964684 4.842421 2.566689 0.000000 3.973459 5.975447 5.095113 2.731659 4.245720 4.018411 2.181721 4.831014 1.096972 4.887655 3.446334 5.822513 2.178017 5.905162 3.921903 6.696660 3.441509 6.735472 2.363953 3.574586 0.000000 5.950400 3.954210 5.114219 4.248676 2.733234 4.028264 4.870635 2.181536 4.919049 1.096973 5.888972 3.445989 5.957492 2.178079 6.778186 3.921937 6.810672 3.441584 3.560570 2.367997 4.489006 0.000000 3.550227 4.507037 2.679213 2.766327 3.883372 2.758619 2.181725 5.202331 3.444888 6.230285 1.095545 5.732555 3.926293 7.494454 2.178410 7.084611 3.444221 7.866900 3.820842 3.942169 4.350594 6.223676 0.000000 4.362987 3.566648 2.731492 3.814276 2.765518 2.747537 5.163078 2.182206 6.183254 3.445077 5.722437 1.095628 7.463137 3.926091 7.084736 2.177839 7.855827 3.443707 3.863852 3.818120 6.157995 4.350802 5.308780 0.000000 5.859132 7.285682 6.714162 4.708221 6.021986 5.806783 3.446594 6.934007 2.175713 6.970389 3.926144 8.049138 1.095348 8.098064 3.442537 9.040405 2.180434 9.065355 4.709230 5.165481 2.505720 6.334328 5.021618 8.299486 0.000000 7.201688 5.843668 6.753635 5.992798 4.709168 5.814429 6.934869 3.446527 6.958404 2.175527 8.080442 3.925883 8.106948 1.095358 9.085765 3.442584 9.100673 2.180585 5.118601 4.711091 6.290268 2.505657 8.335987 5.021420 8.378676 0.000000 5.577963 6.138087 5.126410 4.725461 5.770295 5.015862 3.442944 7.195691 3.920217 7.967490 2.172416 7.982508 3.441627 9.318615 1.095217 9.329598 2.180112 9.932954 5.581625 5.424178 5.017108 7.659930 2.504820 7.688864 4.348288 10.004094 0.000000 5.953055 5.587241 5.185400 5.688615 4.724697 5.009356 7.139065 3.443163 7.898304 3.920229 7.956222 2.172640 9.265444 3.441581 9.313072 1.095196 9.903145 2.179995 5.329078 5.579060 7.567280 5.017124 7.673850 2.504104 9.943358 4.348320 10.022981 0.000000 6.483728 7.356839 6.729915 5.444689 6.630006 6.186710 3.930797 7.897779 3.440202 8.274109 3.442398 8.932255 2.179992 9.573722 2.181226 10.145448 1.095501 10.437245 5.916939 5.920577 4.346429 7.710683 4.348454 8.919900 2.512324 10.027812 2.512223 10.980946 0.000000 7.206487 6.479724 6.784616 6.566896 5.444795 6.188047 7.860489 3.930891 8.221251 3.440059 8.926964 3.442372 9.539055 2.179853 10.151272 2.181286 10.429351 1.095488 5.840191 5.916399 7.628251 4.346363 8.924662 4.347961 9.983513 2.512276 11.003963 2.512307 11.455931 0.000000 0.3044709 0.1849023 0.1476842 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8515 NPrTT= 42579 LenC2= 7749 LenP2D= 25570. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 9.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -679.591663307005 -679.600314863184 -0.008651556179 -679.783322595284 -0.183007732099 -679.791422977366 -0.008100382082 -679.871074535537 -0.079651558171 -679.871688989556 -0.000614454019 -679.871882127503 -0.000193137947 -679.871910895880 -0.000028768377 -679.871912859815 -0.000001963936 -679.871912926438 -0.000000066622 -679.871912938518 -0.000000012080 -679.871912939734 -0.000000001216 -679.871912939866 -0.000000000131 -679.871912939849 0.000000000016 -679.871912940 14 6.597472986620e+02 -3.838264211152e+03 1.364780564163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.90002378e-02 1.49704609e-01 -1.59490211e+00 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 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000564955 0.027030123 0.014659084 -0.001779390 -0.029937755 0.009339561 -0.000575039 -0.000324876 0.028462270 -0.015869549 -0.005681286 -0.012711430 0.005467918 0.011247776 -0.011118020 0.006137252 -0.001629963 -0.012577396 -0.011931783 -0.003821538 0.003629817 0.025796997 -0.003222200 0.003858826 0.000762373 0.005256455 -0.011936146 -0.004795279 -0.002975077 -0.015673319 0.006100229 -0.009934190 0.011843022 -0.008434472 0.010162149 0.015457127 0.003763192 0.005104520 -0.009087377 -0.004478344 -0.003502080 -0.010619995 0.004708088 -0.005260062 0.005337446 -0.005152877 0.005219583 0.007265217 0.012737047 -0.005150773 -0.001423436 -0.012384937 0.005260642 -0.000574948 -0.000078953 0.001888231 -0.005606566 0.000191430 -0.000266156 -0.005887965 -0.004216502 0.004666149 -0.003052111 0.004239166 -0.004173928 -0.003707095 -0.007166651 0.000511902 0.004270532 0.006665209 -0.001031448 0.004143976 0.002979319 0.002263544 -0.005172530 -0.003152019 -0.001278944 -0.005447706 0.002179186 -0.004100479 0.004034625 -0.002280024 0.003434288 0.004590305 0.006123370 -0.002167460 -0.001357783 -0.006119913 0.002412851 -0.000937986 0.029937755 0.008842598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.888019525139 -679.888145252309 -0.000125727171 -679.888144471998 0.000000780311 -679.888146120657 -0.000001648660 -679.888146327839 -0.000000207182 -679.888146340827 -0.000000012988 -679.888146342187 -0.000000001360 -679.888146342358 -0.000000000171 -679.888146342353 0.000000000005 -679.888146342 9 6.586669429526e+02 -3.817317668950e+03 1.354891025604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 939524096 MDV= 712072526 LenX= 712072526 LenY= 712029649 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787671 -10.024823 -9.982771 -9.982708 -9.944740 -9.944614 -9.929109 -9.929057 -9.926258 -9.926149 -9.925931 -9.925804 -9.924183 -9.923861 -9.923800 -9.923546 -0.988527 -0.809355 -0.803012 -0.768241 -0.755846 -0.707937 -0.703377 -0.694671 -0.694452 -0.669815 -0.624465 -0.570466 -0.568422 -0.560282 -0.545698 -0.502828 -0.484526 -0.471736 -0.461136 -0.436328 -0.435934 -0.416110 -0.407737 -0.406662 -0.405241 -0.392901 -0.391199 -0.388185 -0.368493 -0.365334 -0.345380 -0.337231 -0.331471 -0.326527 -0.324705 -0.319281 -0.318619 -0.257214 -0.255668 -0.249532 -0.246729 -0.241765 -0.240103 -0.236886 -0.234808 -0.227329 -0.110078 -0.095503 -0.070477 -0.057702 -0.052476 -0.039890 -0.016843 0.034221 0.039152 0.052273 0.054683 0.055128 0.062176 0.078880 0.087266 0.089768 0.095097 0.097100 0.115630 0.115879 0.119410 0.122169 0.125295 0.126849 0.141635 0.143743 0.157703 0.158327 0.164108 0.181728 0.195694 0.197770 0.212346 0.228319 0.232240 0.241393 0.254335 0.262097 0.263577 0.277331 0.278590 0.295150 0.301135 0.309346 0.314968 0.319644 0.328125 0.329238 0.338987 0.340110 0.341726 0.348462 0.351962 0.354969 0.357764 0.367580 0.379694 0.381473 0.388032 0.390721 0.391241 0.398212 0.402833 0.405710 0.407314 0.415194 0.423611 0.438870 0.441022 0.448624 0.451951 0.460097 0.467531 0.481543 0.482696 0.493100 0.502462 0.508095 0.517014 0.528768 0.538152 0.555991 0.558519 0.593360 0.597278 0.603371 0.608835 0.614689 0.623765 0.647837 0.651099 0.685758 0.692021 0.697115 0.726247 0.759152 0.761010 0.769747 0.853498 0.888326 0.895686 0.896717 0.925338 0.926958 0.948771 0.954175 0.962725 0.990460 1.001858 1.007254 1.021390 1.059889 1.087464 1.108682 1.115029 1.157681 1.170696 1.172669 1.248690 1.254912 1.283541 1.315890 1.365821 1.469998 1.487212 1.682069 6.428285 7.181431 22.262839 22.313659 22.464493 22.509024 22.537778 22.537909 22.540900 22.585952 22.605194 22.632039 22.655408 22.656247 22.680428 22.753989 22.757467 41.526805 29.115982 15.955302 15.956947 15.957250 15.955527 15.955532 15.954846 15.954861 15.955801 15.955847 15.956065 15.956044 15.954565 15.954868 15.955586 15.955279 2.651510 1.433225 1.444112 1.297981 0.999430 0.952175 1.280373 1.608937 1.608935 1.554748 1.454910 1.461831 1.417286 1.535153 1.450196 1.374461 0.995581 1.215143 1.225745 1.346503 1.323405 1.411174 1.631687 1.302244 1.401893 1.221817 1.202076 1.265193 1.051760 1.549235 1.653128 0.988890 1.191859 1.394775 1.315013 1.374232 1.357572 1.127595 0.898998 0.927404 1.080291 0.943040 0.843726 1.025106 1.013169 2.079651 1.768065 1.338797 1.611775 1.363075 1.492944 1.482202 1.468304 0.561539 0.384236 0.523954 0.505162 0.342349 0.350695 1.511574 1.544256 1.167390 1.119062 0.946853 1.080858 1.270652 1.479403 1.195187 1.228822 1.159263 1.239186 1.268606 1.318935 1.309183 1.531421 1.382660 0.932164 1.350558 1.058373 1.167956 1.290090 1.221639 1.233228 1.339804 1.347338 1.377734 1.346128 1.334783 1.548132 1.639515 1.755256 1.667782 1.701261 1.721653 1.823576 1.943431 1.366023 1.934774 1.724987 1.756089 1.921641 1.317481 1.571620 1.480439 1.646171 1.892574 1.634845 1.638372 1.821941 1.684252 1.809625 1.620761 1.996921 1.876852 1.709642 1.522891 1.663849 1.640755 1.934089 1.823740 1.211614 1.912700 1.504117 2.362659 1.560713 1.604345 2.560265 1.988576 2.144802 1.862263 2.721735 2.779036 2.810179 1.937348 2.250625 2.034815 1.773784 2.341641 2.731970 2.620218 2.416100 2.528540 2.300175 2.565070 2.376310 2.884346 2.907462 2.961795 2.916238 2.827231 2.907564 2.974943 2.817102 2.957336 2.909942 2.906265 3.044696 2.988533 2.797160 2.919400 2.652836 2.593693 2.604164 2.627029 2.688250 2.827712 2.771134 2.696863 2.761445 2.896600 2.907694 5.185108 3.107165 3.341076 57.404286 57.407673 57.415790 57.411128 57.405647 57.404855 57.404410 57.383405 57.399086 57.386073 57.389174 57.395236 57.389985 57.380752 57.380204 105.842874 6.586669429526D+02 PT3200.400S 2017-06-27T12:44:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.069491 0.074163 -0.114703 -0.878414 -0.883988 0.327545 0.588444 0.590093 -0.394092 -0.394995 -0.352003 -0.349440 -0.231156 -0.231998 -0.238087 -0.239722 -0.237206 -0.238029 0.325050 0.325667 0.245821 0.247236 0.277942 0.275764 0.238273 0.238398 0.240160 0.240178 0.239687 0.239917 0.00000 -9.94461 -9.92911 -9.92906 -9.92626 -9.92615 -9.92593 -9.92580 -9.92418 -9.92386 -9.92380 -9.92355 -0.98853 -0.80935 -0.80301 -0.76824 -0.75585 -0.70794 -0.70338 -0.69467 -0.69445 -0.66981 -0.62446 -0.57047 -0.56842 -0.56028 -0.54570 -0.50283 -0.48453 -0.47174 -0.46114 -0.43633 -0.43593 -0.41611 -0.40774 -0.40666 -0.40524 -0.39290 -0.39120 -0.38819 -0.36849 -0.36533 -0.34538 -0.33723 -0.33147 -0.32653 -0.32471 -0.31928 -0.31862 -0.25721 -0.25567 -0.24953 -0.24673 -0.24177 -0.24010 -0.23689 -0.23481 -0.22733 -0.11008 -0.09550 -0.07048 -0.05770 -0.05248 -0.03989 -0.01684 0.03422 0.03915 0.05227 0.05468 0.05513 0.06218 0.07888 0.08727 0.08977 0.09510 0.09710 0.11563 0.11588 0.11941 0.12217 0.12530 0.12685 0.14164 0.14374 0.15770 0.15833 0.16411 0.18173 0.19569 0.19777 0.21235 0.22832 0.23224 0.24139 0.25433 0.26210 0.26358 0.27733 0.27859 0.29515 0.30114 0.30935 0.31497 0.31964 0.32812 0.32924 0.33899 0.34011 0.34173 0.34846 0.35196 0.35497 0.35776 0.36758 0.37969 0.38147 0.38803 0.39072 0.39124 0.39821 0.40283 0.40571 0.40731 0.41519 0.42361 0.43887 0.44102 0.44862 0.45195 0.46010 0.46753 0.48154 0.48270 0.49310 0.50246 0.50809 0.51701 0.52877 0.53815 0.55599 0.55852 0.59336 0.59728 0.60337 0.60884 0.61469 0.62376 0.64784 0.65110 0.68576 0.69202 0.69711 0.72625 0.75915 0.76101 0.76975 0.85350 0.88833 0.89569 0.89672 0.92534 0.92696 0.94877 0.95418 0.96272 0.99046 1.00186 1.00725 1.02139 1.05989 1.08746 1.10868 1.11503 1.15768 1.17070 1.17267 1.24869 1.25491 1.28354 1.31589 1.36582 1.47000 1.48721 1.68207 6.42829 7.18143 22.26284 22.31366 22.46449 22.50902 22.53778 22.53791 22.54090 22.58595 22.60519 22.63204 22.65541 22.65625 22.68043 22.75399 22.75747 41.52680 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78767 -10.02482 -9.98277 -9.98271 -9.94474 -9.94461 -9.92911 -9.92906 -9.92626 -9.92615 -9.92593 -9.92580 -9.92418 -9.92386 -9.92380 -9.92355 -0.98853 -0.80935 -0.80301 -0.76824 -0.75585 -0.70794 -0.70338 -0.69467 -0.69445 -0.66981 -0.62446 -0.57047 -0.56842 -0.56028 -0.54570 -0.50283 -0.48453 -0.47174 -0.46114 -0.43633 -0.43593 -0.41611 -0.40774 -0.40666 -0.40524 -0.39290 -0.39120 -0.38819 -0.36849 -0.36533 -0.34538 -0.33723 -0.33147 -0.32653 -0.32471 -0.31928 -0.31862 -0.25721 -0.25567 -0.24953 -0.24673 -0.24177 -0.24010 -0.23689 -0.23481 -0.22733 -0.11008 -0.09550 -0.07048 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21615 0.76840 1.36198 1.04158 1.23360 0.54853 0.29070 0.42636 0.02886 0.02563 0.02936 1.21610 0.76830 1.35910 0.97575 1.30224 0.54667 0.23763 0.48029 0.02847 0.02276 0.03245 1.13257 0.85906 0.98302 0.86768 1.07850 1.21161 1.06936 0.36213 0.37651 0.18429 1.17448 0.81387 0.71475 0.92923 0.90910 0.76904 0.88123 0.15981 0.13691 0.32352 1.17448 0.81387 0.71462 0.92965 0.90578 0.74318 0.91077 0.15950 0.13554 0.32680 1.17468 0.81373 0.79241 0.34654 0.74820 0.81758 0.87059 0.10719 -0.00493 -0.01110 1.17439 0.81401 0.75602 0.36372 0.85612 0.82031 0.90978 -0.12837 0.08646 -0.21652 1.17439 0.81401 0.75601 0.36337 0.85398 0.81095 0.92147 -0.11349 0.10971 -0.25203 1.17440 0.81404 0.75399 0.55954 0.89785 0.80593 0.90362 0.15625 0.21310 0.13479 1.17440 0.81405 0.75393 0.55933 0.89285 0.79920 0.91554 0.15760 0.20754 0.13690 1.17439 0.81402 0.75521 0.55879 0.88838 0.78861 0.93292 0.05136 0.17116 0.19588 1.17439 0.81402 0.75517 0.55853 0.88428 0.78283 0.94294 0.05704 0.17076 0.18981 1.17442 0.81414 0.75626 0.52454 0.88389 0.79564 0.92500 0.03064 0.16820 0.14603 1.17442 0.81414 0.75622 0.52520 0.87978 0.78835 0.93635 0.03941 0.17530 0.12999 1.17442 0.81413 0.75670 0.52962 0.89386 0.80062 0.90976 0.08071 0.21765 0.04196 1.17442 0.81413 0.75669 0.53001 0.88837 0.79193 0.92398 0.08389 0.21217 0.04400 1.17444 0.81415 0.75799 0.53794 0.90615 0.79065 0.89942 0.15677 0.18824 0.00676 1.17444 0.81415 0.75793 0.53849 0.90093 0.78643 0.90899 0.15979 0.20750 -0.01591 0.50906 0.17808 0.50854 0.17913 0.51529 0.24758 0.51527 0.24730 0.51202 0.21860 0.51235 0.22049 0.51523 0.25068 0.51522 0.25061 0.51480 0.24922 0.51479 0.24916 0.51502 0.24906 0.51502 0.24901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028840 0.030233 -0.124721 -0.811939 -0.814188 0.345126 0.564066 0.561622 -0.413535 -0.411338 -0.330722 -0.329761 -0.218746 -0.219158 -0.219423 -0.219579 -0.232514 -0.232741 0.312859 0.312332 0.237133 0.237425 0.269385 0.267164 0.234093 0.234167 0.235976 0.236046 0.235920 0.235978 0.00000 7.08647064e-03 1.98980181e-01 -1.85940712e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0180 0.5058 -4.7261 4.7532 -101.4852 -134.0397 -121.5213 -11.1815 -0.9312 -0.7922 17.5302 -15.0243 -2.5059 -11.1815 -0.9312 -0.7922 6.2580 10.5325 -116.9164 2.1272 6.6788 -44.8888 -1.3860 7.7052 -25.4578 -12.0810 -4934.7407 -1763.8627 -1260.5407 -425.3426 -33.4264 -96.9992 -17.6663 -9.9440 -12.5001 -1268.1050 -999.6917 -496.9748 -23.1356 -1.8552 -38.9872 0 -679.8881463 6.87E-9 1.691E-5 13.0332821,-11.170176,-1.8631061,-8.3132021,-0.6923527,-0.5889795 C01 [X(C15H12Br2O1)] 0.0070865 0.1989802 -1.8594071 @ -0.000006103 0.000004978 0.000031805 0.000011256 -0.000023570 -0.000005940 -0.000005158 -0.000018855 -0.000013128 0.000048275 -0.000062790 -0.000012630 -0.000041295 0.000017861 -0.000031599 0.000015403 0.000013977 0.000032796 -0.000024557 0.000034187 -0.000015606 0.000002959 -0.000019757 -0.000036970 -0.000010758 0.000012174 0.000019048 0.000030431 -0.000003331 0.000022751 -0.000005251 0.000006155 -0.000000441 -0.000000821 -0.000014710 0.000015616 0.000005540 0.000019672 -0.000002351 -0.000017795 0.000012038 0.000000961 -0.000000776 -0.000003715 0.000003272 0.000005411 -0.000016407 0.000023248 0.000003907 0.000016662 -0.000010883 0.000001027 -0.000009205 -0.000007779 -0.000012614 0.000006236 0.000006531 0.000004649 0.000000771 -0.000009180 -0.000000160 0.000016586 0.000003798 -0.000004096 0.000011599 -0.000008990 0.000006798 -0.000013649 -0.000004880 0.000000397 -0.000019240 0.000000065 -0.000002969 0.000026550 0.000000917 -0.000001576 0.000010026 0.000003705 0.000003576 0.000002551 -0.000011848 -0.000003530 -0.000021324 0.000007914 0.000001290 0.000021124 -0.000010015 -0.000003456 -0.000006595 0.000009814 355.9678999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000097594 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9678999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20899.inp" -scrdir="/scratch/" chk=000097594-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 000097594 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000044 0.096329 0.031547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.8716002534 206 470 206 62 62 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9678999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.909367 0.000000 3.175932 3.159947 0.000000 2.047548 4.303189 2.471053 0.000000 4.283595 2.046007 2.472203 2.549902 0.000000 2.956426 2.957578 1.245825 1.544482 1.544320 0.000000 2.954805 4.738500 3.314901 1.514031 3.313933 2.528477 0.000000 4.660253 2.952405 3.347113 3.278037 1.514016 2.529396 4.381032 0.000000 3.858926 5.635262 4.660889 2.533578 4.125119 3.715234 1.419154 5.020676 0.000000 5.571161 3.846399 4.691717 4.102870 2.534741 3.721913 5.032889 1.419169 5.308501 0.000000 3.618844 4.804805 3.337487 2.555217 3.919385 2.998937 1.420341 5.226143 2.452642 6.049902 0.000000 4.669810 3.626259 3.387039 3.854408 2.554168 2.993126 5.194114 1.420237 6.007189 2.452381 5.958542 0.000000 5.031995 6.449299 5.701721 3.835132 5.227158 4.870169 2.455444 6.259298 1.411652 6.490966 2.830802 7.315401 0.000000 6.352619 5.020784 5.743339 5.189186 3.835885 4.875721 6.252378 2.455461 6.470402 1.411575 7.340105 2.830533 7.694530 0.000000 4.847239 5.738016 4.681566 3.846297 5.064893 4.346784 2.452018 6.423423 2.825000 7.107902 1.410328 7.273818 2.448847 8.436648 0.000000 5.578188 4.851896 4.736723 4.993011 3.845815 4.343084 6.380629 2.452231 7.052288 2.825033 7.263081 1.410407 8.398987 2.448832 8.574829 0.000000 5.445316 6.495451 5.712092 4.349198 5.626717 5.126849 2.835296 6.872567 2.447480 7.302747 2.450585 7.871534 1.414378 8.596240 1.415283 9.081960 0.000000 6.356497 5.441560 5.763684 5.567116 4.349316 5.128092 6.841655 2.835403 7.257230 2.447467 7.873100 2.450419 8.569851 1.414417 9.095061 1.415202 9.408022 0.000000 2.532459 4.615619 3.279342 1.102196 2.622964 2.182854 2.167223 2.921094 2.622751 3.429519 3.458509 3.609626 4.028748 4.405955 4.613129 4.545022 4.842966 4.885881 0.000000 4.623657 2.532349 3.266225 2.640655 1.102641 2.181583 2.978321 2.166108 3.472886 2.624483 3.691176 3.455781 4.464068 4.029778 4.634085 4.611186 4.964683 4.842422 2.566689 0.000000 3.973460 5.975447 5.095113 2.731659 4.245720 4.018412 2.181720 4.831014 1.096972 4.887655 3.446333 5.822514 2.178017 5.905162 3.921902 6.696660 3.441508 6.735472 2.363953 3.574587 0.000000 5.950400 3.954210 5.114218 4.248676 2.733234 4.028264 4.870635 2.181536 4.919049 1.096973 5.888972 3.445989 5.957491 2.178079 6.778186 3.921936 6.810672 3.441584 3.560571 2.367997 4.489006 0.000000 3.550226 4.507037 2.679212 2.766326 3.883372 2.758618 2.181725 5.202331 3.444888 6.230285 1.095546 5.732554 3.926293 7.494454 2.178410 7.084610 3.444222 7.866900 3.820842 3.942168 4.350594 6.223676 0.000000 4.362987 3.566649 2.731492 3.814276 2.765518 2.747537 5.163078 2.182207 6.183253 3.445077 5.722437 1.095629 7.463137 3.926091 7.084736 2.177839 7.855827 3.443707 3.863853 3.818120 6.157996 4.350802 5.308780 0.000000 5.859132 7.285682 6.714161 4.708221 6.021986 5.806783 3.446593 6.934006 2.175713 6.970389 3.926144 8.049138 1.095347 8.098064 3.442537 9.040404 2.180433 9.065354 4.709229 5.165481 2.505719 6.334328 5.021618 8.299485 0.000000 7.201689 5.843668 6.753635 5.992799 4.709168 5.814430 6.934869 3.446527 6.958403 2.175528 8.080442 3.925883 8.106948 1.095358 9.085764 3.442585 9.100673 2.180586 5.118602 4.711092 6.290269 2.505657 8.335987 5.021420 8.378676 0.000000 5.577962 6.138087 5.126409 4.725460 5.770295 5.015862 3.442944 7.195690 3.920216 7.967490 2.172416 7.982508 3.441627 9.318615 1.095217 9.329597 2.180112 9.932954 5.581624 5.424178 5.017107 7.659930 2.504820 7.688864 4.348288 10.004094 0.000000 5.953055 5.587241 5.185399 5.688615 4.724697 5.009356 7.139065 3.443163 7.898303 3.920228 7.956222 2.172640 9.265443 3.441580 9.313071 1.095196 9.903144 2.179995 5.329079 5.579060 7.567281 5.017124 7.673849 2.504104 9.943358 4.348320 10.022981 0.000000 6.483728 7.356839 6.729914 5.444689 6.630006 6.186710 3.930796 7.897778 3.440202 8.274109 3.442397 8.932255 2.179992 9.573721 2.181226 10.145448 1.095501 10.437245 5.916939 5.920576 4.346429 7.710682 4.348454 8.919900 2.512324 10.027811 2.512223 10.980946 0.000000 7.206487 6.479723 6.784615 6.566896 5.444795 6.188047 7.860489 3.930891 8.221251 3.440058 8.926964 3.442372 9.539055 2.179853 10.151272 2.181287 10.429351 1.095488 5.840191 5.916400 7.628252 4.346362 8.924662 4.347961 9.983513 2.512276 11.003963 2.512307 11.455931 0.000000 C15H12Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.9678999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,7,8,4,5,6,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:30BrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3s4s5;s4;s5;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044709 0.1849023 0.1476842 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= 8515 NPrTT= 42579 LenC2= 7749 LenP2D= 25570. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 9.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -679.633213532680 -679.608534812682 0.024678719999 -679.801947661445 -0.193412848763 -679.804966761591 -0.003019100146 -679.886533385587 -0.081566623997 -679.887904805198 -0.001371419611 -679.888119471984 -0.000214666785 -679.888156091382 -0.000036619398 -679.888160268735 -0.000004177353 -679.888160339715 -0.000000070980 -679.888160360366 -0.000000020651 -679.888160362043 -0.000000001676 -679.888160362253 -0.000000000210 -679.888160362247 0.000000000005 -679.888160362 14 6.586666502301e+02 -3.817317223948e+03 1.354890813103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886675. IVT= 148726 IEndB= 148726 NGot= 939524096 MDV= 712072190 LenX= 712072190 LenY= 712029313 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747076. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.60D-15 1.08D-09 XBig12= 4.14D+02 6.84D+00. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.60D-15 1.08D-09 XBig12= 1.01D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 9.60D-15 1.08D-09 XBig12= 4.72D-01 1.42D-01. 90 vectors produced by pass 3 Test12= 9.60D-15 1.08D-09 XBig12= 2.99D-04 2.12D-03. 73 vectors produced by pass 4 Test12= 9.60D-15 1.08D-09 XBig12= 7.03D-08 2.94D-05. 10 vectors produced by pass 5 Test12= 9.60D-15 1.08D-09 XBig12= 7.20D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.08D-09 XBig12= 1.81D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.107 45.662 195.343 0.327 -0.215 184.505 321.334 103.908 363.822 0.498 -0.618 409.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2196.900S 2017-06-27T12:53:37.000+02:00 -18.78768 -10.02482 -9.98278 -9.98271 -9.94474 -9.94462 -9.92911 -9.92907 -9.92626 -9.92615 -9.92593 -9.92581 -9.92419 -9.92387 -9.92380 -9.92355 -0.98853 -0.80936 -0.80302 -0.76824 -0.75585 -0.70794 -0.70338 -0.69467 -0.69445 -0.66982 -0.62447 -0.57047 -0.56842 -0.56028 -0.54570 -0.50283 -0.48453 -0.47174 -0.46114 -0.43633 -0.43594 -0.41611 -0.40774 -0.40666 -0.40524 -0.39290 -0.39120 -0.38818 -0.36850 -0.36534 -0.34538 -0.33724 -0.33147 -0.32653 -0.32471 -0.31928 -0.31862 -0.25722 -0.25567 -0.24953 -0.24673 -0.24177 -0.24011 -0.23689 -0.23481 -0.22733 -0.11008 -0.09551 -0.07048 -0.05770 -0.05247 -0.03990 -0.01685 0.03421 0.03914 0.05233 0.05467 0.05518 0.06217 0.07888 0.08727 0.08975 0.09509 0.09708 0.11561 0.11587 0.11941 0.12216 0.12530 0.12685 0.14163 0.14374 0.15771 0.15832 0.16410 0.18173 0.19566 0.19776 0.21233 0.22833 0.23222 0.24138 0.25431 0.26208 0.26357 0.27728 0.27854 0.29514 0.30114 0.30935 0.31496 0.31963 0.32812 0.32924 0.33900 0.34011 0.34174 0.34844 0.35195 0.35498 0.35779 0.36754 0.37964 0.38144 0.38802 0.39071 0.39124 0.39815 0.40282 0.40568 0.40730 0.41519 0.42361 0.43886 0.44102 0.44860 0.45195 0.46010 0.46753 0.48156 0.48269 0.49313 0.50244 0.50812 0.51711 0.52880 0.53816 0.55597 0.55853 0.59338 0.59728 0.60338 0.60884 0.61471 0.62379 0.64783 0.65108 0.68579 0.69203 0.69711 0.72626 0.75914 0.76101 0.76975 0.85358 0.88831 0.89568 0.89671 0.92533 0.92696 0.94876 0.95416 0.96272 0.99044 1.00184 1.00722 1.02135 1.05986 1.08745 1.10866 1.11501 1.15769 1.17069 1.17266 1.24869 1.25491 1.28352 1.31587 1.36581 1.47000 1.48720 1.68207 6.42828 7.18144 22.26284 22.31365 22.46449 22.50902 22.53777 22.53791 22.54090 22.58595 22.60519 22.63204 22.65541 22.65624 22.68043 22.75398 22.75746 41.52680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028895 0.030269 -0.124718 -0.812081 -0.814313 0.345161 0.564198 0.561706 -0.413548 -0.411250 -0.330948 -0.329824 -0.218705 -0.219163 -0.219371 -0.219527 -0.232561 -0.232785 0.312845 0.312346 0.237110 0.237387 0.269483 0.267188 0.234083 0.234165 0.235961 0.236024 0.235964 0.236008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O C C C C C C C C C C C C C C C 0.028895 0.030269 -0.124718 -0.499236 -0.501967 0.345161 0.564198 0.561706 -0.176439 -0.173863 -0.061465 -0.062635 0.015378 0.015002 0.016591 0.016497 0.003403 0.003223 0.00000 1.65255687e-02 -4.35351025e-02 1.86953387e+00 2.08106833e+02 4.56617853e+01 1.95343062e+02 3.26890397e-01 -2.14702644e-01 1.84505463e+02 -4.5833 -0.0003 -0.0002 0.0003 4.4882 7.0200 14.9204 16.2134 36.2232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6394 16.0997 36.1165 38.8397 57.5394 82.6154 98.6774 130.2965 134.9354 172.4504 189.7520 228.7367 231.0157 297.5714 336.6716 401.8680 402.2233 446.1231 488.4954 492.9855 556.6203 566.3604 608.6272 613.2652 658.1427 696.8317 700.8629 706.0353 759.6016 781.3754 782.0307 785.7601 847.4465 853.4999 854.3429 884.0717 931.3942 936.4224 982.4923 983.1379 988.5627 990.0271 1002.3766 1003.7701 1013.8264 1027.3018 1027.3507 1083.8458 1085.7491 1174.5655 1175.0413 1178.7103 1180.9151 1188.6625 1190.6674 1196.2000 1197.2923 1228.5965 1273.0948 1334.7211 1336.2092 1385.5716 1385.8819 1443.1031 1443.1992 1479.7862 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