Gaussian 09 GINC-KIMIK2027 CBGUSER 000275616 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.91379999999987 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-545.inp" -scrdir="/scratch/" chk=000275616.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 12 13 6 7 12 15 8 13 16 9 10 17 9 11 18 19 20 11 21 22 14 14 1.9328 1.9266 1.1951 1.1951 1.5618 1.5685 1.5178 1.11 1.5685 1.5178 1.11 1.5641 1.5333 1.0939 1.5642 1.5333 1.0939 1.0955 1.098 1.3463 1.0713 1.0713 1.5473 1.5473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 9 9 11 7 7 7 8 8 19 7 7 11 8 8 10 3 3 5 4 4 6 1 1 1 2 2 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 12 15 12 15 15 8 13 16 13 16 16 9 10 17 10 17 17 9 11 18 11 18 18 8 19 20 19 20 20 11 21 21 10 22 22 5 14 14 6 14 14 2 12 13 12 13 13 103.1658 107.753 112.7029 112.4947 110.9807 109.6092 103.1662 107.7531 112.7029 112.4959 110.9805 109.6079 101.2237 105.0169 114.5704 99.7513 117.2218 116.7785 101.2247 105.0159 114.5708 99.7508 117.2221 116.7782 93.3786 114.8695 113.3242 114.8696 113.3243 106.9325 107.6533 122.2616 130.0834 107.653 122.2616 130.0835 127.0191 124.4457 108.5344 127.0192 124.4456 108.5345 111.7843 108.726 108.7257 110.2405 110.2407 106.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 7 12 12 12 15 15 15 6 6 6 12 12 12 15 15 15 6 6 7 7 15 15 5 5 5 13 13 13 16 16 16 5 5 8 8 16 16 5 5 5 10 10 10 17 17 17 5 5 9 9 17 17 6 6 6 11 11 11 18 18 18 6 6 9 9 18 18 7 7 21 21 3 3 3 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 8 13 16 8 13 16 8 13 16 9 10 17 9 10 17 9 10 17 3 14 3 14 3 14 9 11 18 9 11 18 9 11 18 4 14 4 14 4 14 8 19 20 8 19 20 8 19 20 11 21 11 21 11 21 7 19 20 7 19 20 7 19 20 10 22 10 22 10 22 8 22 8 22 1 2 13 1 2 13 1 2 12 1 2 12 -0.0034 -119.1791 119.7631 119.1706 -0.0051 -121.0628 -119.77 121.0542 -0.0035 36.0746 -67.341 163.1966 -79.7617 176.8227 47.3604 157.0199 53.6043 -75.8581 -176.2427 4.0758 -63.1989 117.1196 60.783 -118.8985 -36.0689 67.3463 -163.1923 79.7683 -176.8165 -47.3551 -157.0142 -53.599 75.8624 176.2315 -4.0677 63.1865 -117.1126 -60.795 118.9059 -56.7003 62.7529 -173.9182 50.8854 170.3385 -66.3325 177.9338 -62.613 60.7159 70.5595 -108.9977 -33.9523 146.4906 -161.2983 19.1445 56.6982 -62.7549 173.916 -50.8865 -170.3396 66.3313 -177.9344 62.6125 -60.7166 -70.5567 108.9976 33.9557 -146.4899 161.3017 -19.144 -0.0022 -179.5096 179.5084 0.001 -68.9631 53.9005 173.78 110.7285 -126.4079 -6.5284 68.9784 -53.8851 -173.7644 -110.7319 126.4045 6.5252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4851 NPrTT= 24159 LenC2= 4719 LenP2D= 16992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 1.26D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00431 0.01028 0.01350 0.01451 0.01556 0.01740 0.02550 0.03038 0.03118 0.03418 0.03763 0.03784 0.04485 0.04721 0.04826 0.04932 0.05056 0.05412 0.05573 0.06733 0.06875 0.07901 0.08021 0.09592 0.10300 0.11329 0.11523 0.13044 0.13852 0.14800 0.15646 0.15811 0.16801 0.17368 0.19851 0.21857 0.22059 0.23238 0.23257 0.24747 0.24965 0.25033 0.26511 0.27140 0.27380 0.29123 0.29402 0.31385 0.32607 0.32802 0.33919 0.34258 0.34366 0.34422 0.37064 0.37463 0.49209 0.83856 1.07323 RFO step: Lambda=-2.09142225D-07. 1 2 3 0.00136206 0.00000134 0.00000000 0.00000182 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.88980 3.72335 2.35450 2.35450 2.95960 3.01068 2.89803 2.08341 3.01068 2.89803 2.08341 2.95196 2.89468 2.07584 2.95196 2.89468 2.07584 2.09177 2.08122 2.58322 2.06512 2.06512 2.93367 2.93366 1.79922 1.87096 1.99579 1.95646 1.93355 1.90626 1.79922 1.87097 1.99579 1.95646 1.93355 1.90626 1.75020 1.83681 1.97316 1.75042 2.06153 2.05140 1.75021 1.83682 1.97316 1.75042 2.06153 2.05140 1.64322 1.99020 1.96061 1.99019 1.96061 1.90873 1.87605 2.17697 2.22644 1.87605 2.17697 2.22644 2.20111 2.19388 1.88750 2.20111 2.19388 1.88750 1.94422 1.81878 1.81879 2.00969 2.00969 1.84300 -0.00001 -2.06718 2.10029 2.06717 -0.00001 -2.11572 -2.10030 2.11571 0.00000 0.63311 -1.17759 2.84455 -1.37336 3.09912 0.83809 2.77555 0.96484 -1.29619 -2.89724 0.20595 -0.93503 2.16817 1.21470 -1.96528 -0.63309 1.17761 -2.84454 1.37338 -3.09911 -0.83807 -2.77553 -0.96483 1.29621 2.89720 -0.20594 0.93498 -2.16816 -1.21475 1.96529 -1.00876 1.06197 -3.03707 0.87143 2.94216 -1.15688 3.12349 -1.08896 1.09518 1.23246 -1.82238 -0.57808 2.65027 -2.83669 0.39166 1.00875 -1.06198 3.03706 -0.87144 -2.94217 1.15687 -3.12350 1.08896 -1.09518 -1.23243 1.82239 0.57811 -2.65026 2.83672 -0.39165 -0.00002 -3.05163 3.05162 0.00001 -1.59791 0.53689 2.77440 1.58188 -2.56651 -0.32900 1.59797 -0.53684 -2.77434 -1.58188 2.56650 0.32899 0.00003 0.00000 0.00018 0.00018 0.00003 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00134 -0.00045 0.00026 0.00026 0.00012 -0.00019 0.00001 0.00003 -0.00018 0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00005 0.00001 0.00001 -0.00004 0.00005 0.00004 0.00004 -0.00027 -0.00027 -0.00001 -0.00013 0.00001 0.00008 0.00024 -0.00018 -0.00001 -0.00013 0.00001 0.00008 0.00024 -0.00018 0.00012 -0.00003 0.00009 -0.00006 0.00000 -0.00010 0.00012 -0.00002 0.00009 -0.00006 0.00000 -0.00010 0.00000 -0.00016 0.00000 -0.00016 -0.00001 0.00028 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00005 -0.00011 0.00005 0.00005 -0.00011 -0.00007 -0.00070 -0.00070 0.00067 0.00067 -0.00010 0.00001 -0.00002 0.00030 0.00004 0.00002 0.00034 -0.00028 -0.00030 0.00002 -0.00008 -0.00005 0.00005 0.00005 0.00008 0.00017 0.00005 0.00008 0.00018 0.00136 0.00091 0.00131 0.00086 0.00154 0.00109 0.00006 0.00003 -0.00006 -0.00007 -0.00010 -0.00019 -0.00007 -0.00011 -0.00020 -0.00124 -0.00094 -0.00119 -0.00088 -0.00142 -0.00112 0.00015 -0.00009 0.00015 0.00013 -0.00011 0.00014 -0.00006 -0.00030 -0.00005 0.00004 0.00031 -0.00006 0.00021 0.00006 0.00033 -0.00014 0.00010 -0.00015 -0.00013 0.00010 -0.00014 0.00006 0.00029 0.00005 -0.00002 -0.00030 0.00007 -0.00021 -0.00005 -0.00033 -0.00001 0.00028 -0.00029 0.00000 -0.00302 -0.00320 -0.00194 -0.00258 -0.00276 -0.00149 0.00289 0.00307 0.00180 0.00259 0.00277 0.00150 -0.00021 -0.00003 0.00001 0.00001 0.00012 -0.00023 0.00004 0.00000 -0.00024 0.00003 0.00000 0.00003 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00006 0.00003 -0.00004 -0.00002 -0.00002 -0.00015 -0.00015 0.00003 -0.00005 -0.00007 0.00029 -0.00001 -0.00015 0.00002 -0.00005 -0.00007 0.00030 -0.00003 -0.00015 0.00025 -0.00001 0.00018 -0.00030 0.00001 -0.00011 0.00025 -0.00004 0.00018 -0.00028 0.00001 -0.00010 0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00003 -0.00016 0.00014 0.00003 -0.00016 0.00014 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00016 0.00016 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0.00001 -0.00018 -0.00006 0.00038 0.00022 -0.00033 0.00037 -0.00004 0.00027 -0.00036 0.00000 -0.00021 0.00036 -0.00006 0.00026 -0.00034 0.00000 -0.00021 0.00005 -0.00017 0.00002 -0.00017 0.00002 0.00022 0.00001 -0.00014 0.00012 0.00001 -0.00014 0.00012 -0.00002 0.00008 -0.00008 -0.00002 0.00008 -0.00009 -0.00009 -0.00054 -0.00054 0.00051 0.00051 -0.00004 0.00003 -0.00032 0.00027 0.00038 0.00003 0.00062 -0.00022 -0.00057 0.00002 -0.00030 -0.00002 0.00010 -0.00026 0.00002 0.00014 -0.00025 0.00003 0.00015 0.00143 0.00087 0.00153 0.00097 0.00183 0.00127 0.00025 -0.00002 -0.00014 0.00020 -0.00006 -0.00019 0.00020 -0.00007 -0.00019 -0.00140 -0.00092 -0.00149 -0.00101 -0.00179 -0.00131 0.00056 0.00034 0.00051 0.00052 0.00030 0.00047 -0.00006 -0.00028 -0.00011 -0.00005 0.00014 -0.00031 -0.00013 0.00012 0.00030 -0.00054 -0.00031 -0.00049 -0.00048 -0.00026 -0.00043 0.00007 0.00030 0.00012 -0.00006 -0.00016 0.00020 0.00010 -0.00021 -0.00032 0.00007 0.00019 -0.00014 -0.00002 -0.00284 -0.00303 -0.00202 -0.00228 -0.00247 -0.00146 0.00277 0.00297 0.00196 0.00229 0.00249 0.00148 3.89093 3.72287 2.35477 2.35477 2.95984 3.01026 2.89808 2.08344 3.01026 2.89807 2.08344 2.95197 2.89475 2.07586 2.95197 2.89475 2.07586 2.09172 2.08121 2.58323 2.06514 2.06514 2.93325 2.93325 1.79924 1.87078 1.99573 1.95683 1.93377 1.90592 1.79923 1.87078 1.99573 1.95684 1.93377 1.90593 1.75057 1.83677 1.97343 1.75006 2.06154 2.05119 1.75057 1.83676 1.97343 1.75007 2.06154 2.05120 1.64327 1.99002 1.96062 1.99002 1.96062 1.90895 1.87606 2.17683 2.22656 1.87606 2.17683 2.22656 2.20109 2.19396 1.88742 2.20109 2.19396 1.88741 1.94413 1.81825 1.81825 2.01020 2.01020 1.84296 0.00002 -2.06750 2.10056 2.06755 0.00002 -2.11510 -2.10052 2.11514 0.00002 0.63281 -1.17762 2.84465 -1.37362 3.09914 0.83822 2.77530 0.96488 -1.29604 -2.89581 0.20682 -0.93350 2.16914 1.21653 -1.96402 -0.63285 1.17759 -2.84468 1.37358 -3.09917 -0.83826 -2.77534 -0.96490 1.29601 2.89580 -0.20686 0.93349 -2.16917 -1.21654 1.96399 -1.00820 1.06231 -3.03656 0.87195 2.94246 -1.15641 3.12343 -1.08924 1.09507 1.23241 -1.82224 -0.57839 2.65014 -2.83657 0.39196 1.00821 -1.06230 3.03657 -0.87192 -2.94243 1.15644 -3.12342 1.08925 -1.09506 -1.23249 1.82222 0.57832 -2.65016 2.83651 -0.39197 0.00005 -3.05144 3.05147 -0.00001 -1.60075 0.53386 2.77238 1.57960 -2.56898 -0.33046 1.60074 -0.53387 -2.77239 -1.57958 2.56899 0.33047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000026 0.007165 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.747157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 12 13 6 7 12 15 8 13 16 9 10 17 9 11 18 19 20 11 21 22 14 14 2.0584 1.9703 1.2459 1.2459 1.5662 1.5932 1.5336 1.1025 1.5932 1.5336 1.1025 1.5621 1.5318 1.0985 1.5621 1.5318 1.0985 1.1069 1.1013 1.367 1.0928 1.0928 1.5524 1.5524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 9 9 11 7 7 7 8 8 19 7 7 11 8 8 10 3 3 5 4 4 6 1 1 1 2 2 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 12 15 12 15 15 8 13 16 13 16 16 9 10 17 10 17 17 9 11 18 11 18 18 8 19 20 19 20 20 11 21 21 10 22 22 5 14 14 6 14 14 2 12 13 12 13 13 103.0878 107.1984 114.3504 112.0971 110.784 109.2208 103.0879 107.1984 114.3503 112.097 110.7842 109.2206 100.2793 105.2415 113.0539 100.2918 118.117 117.5368 100.2794 105.2419 113.0539 100.2915 118.117 117.5368 94.1495 114.0298 112.3346 114.0297 112.3346 109.362 107.4896 124.7314 127.5656 107.4896 124.7313 127.5656 126.1145 125.6999 108.1457 126.1143 125.6999 108.1457 111.3954 104.2087 104.209 115.1466 115.1468 105.5961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 12 12 12 15 15 15 6 6 6 12 12 12 15 15 15 6 6 7 7 15 15 5 5 5 13 13 13 16 16 16 5 5 8 8 16 16 5 5 5 10 10 10 17 17 17 5 5 9 9 17 17 6 6 6 11 11 11 18 18 18 6 6 9 9 18 18 7 7 21 21 3 3 3 5 5 5 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 8 13 16 8 13 16 8 13 16 9 10 17 9 10 17 9 10 17 3 14 3 14 3 14 9 11 18 9 11 18 9 11 18 4 14 4 14 4 14 8 19 20 8 19 20 8 19 20 11 21 11 21 11 21 7 19 20 7 19 20 7 19 20 10 22 10 22 10 22 8 22 8 22 1 2 13 1 2 13 1 2 12 1 2 -0.0005 -118.4409 120.3377 118.4399 -0.0005 -121.2219 -120.3385 121.2211 -0.0003 36.2744 -67.4712 162.9809 -78.6877 177.5667 48.0188 159.0271 55.2815 -74.2664 -165.9998 11.8003 -53.5732 124.2269 69.5974 -112.6025 -36.2735 67.4718 -162.9801 78.6887 -177.566 -48.0179 -159.0263 -55.2809 74.2672 165.9972 -11.7995 53.5704 -124.2262 -69.6002 112.6031 -57.7976 60.8466 -174.0113 49.9291 168.5733 -66.2846 178.9628 -62.3931 62.749 70.6148 -104.4146 -33.1215 151.8491 -162.5303 22.4403 57.7972 -60.8471 174.0109 -49.9298 -168.5741 66.2839 -178.9631 62.3926 -62.7494 -70.6128 104.415 33.1235 -151.8486 162.5321 -22.44 -0.0013 -174.8457 174.8447 0.0003 -91.5536 30.7614 158.9613 90.6348 -147.0502 -18.8503 91.5569 -30.7584 -158.9582 -90.6349 147.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.91379999999987 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195519 0.000000 3.333828 3.238924 0.000000 3.333955 3.238807 4.739903 0.000000 3.782984 3.961892 2.432404 3.649563 0.000000 3.783020 3.961866 3.649565 2.432406 1.561788 0.000000 5.197764 4.540219 3.132878 4.539187 1.568452 2.452572 0.000000 5.197771 4.540111 4.539170 3.132820 2.452580 1.568454 2.276292 0.000000 5.372642 4.003723 3.853615 3.853641 2.421079 2.421100 1.564150 1.564152 0.000000 6.195309 5.882741 4.498537 5.159234 2.461160 2.856535 1.533303 2.327154 2.368544 0.000000 6.195333 5.882697 5.159292 4.498463 2.856591 2.461143 2.327161 1.533301 2.368535 1.346333 0.000000 2.837322 2.858058 1.195134 3.635714 1.517847 2.487704 2.566238 3.499636 3.094497 3.845974 4.259154 0.000000 2.837317 2.858061 3.635727 1.195133 2.487707 1.517848 3.499713 2.566259 3.094618 4.259153 3.845969 2.487418 0.000000 1.932838 1.926560 2.431985 2.431984 2.488214 2.488216 3.605756 3.605710 3.525815 4.759146 4.759140 1.547329 1.547329 0.000000 4.047172 4.876646 2.800275 4.393800 1.109984 2.238168 2.222345 3.231783 3.392663 2.651501 3.207328 2.160269 3.268424 3.225397 0.000000 4.047281 4.876645 4.393819 2.800323 2.238166 1.109984 3.231724 2.222344 3.392660 3.207189 2.651434 3.268479 2.160253 3.225440 2.418591 0.000000 5.620143 4.787790 2.932718 5.400302 2.254664 3.443662 1.093904 3.327392 2.282227 2.249227 3.301456 2.801294 4.317235 4.079223 2.723970 4.232268 0.000000 5.620143 4.787588 5.400252 2.932620 3.443660 2.254669 3.327392 1.093902 2.282232 3.301455 2.249220 4.317127 2.801292 4.079136 4.232322 2.724000 4.338157 0.000000 4.911625 3.029890 3.517699 3.517782 2.717363 2.717406 2.255611 2.255614 1.095455 3.384032 3.384026 2.824168 2.824347 2.982309 3.807294 3.807333 2.724224 2.724229 0.000000 6.445804 4.788223 4.738262 4.738282 3.431803 3.431819 2.238752 2.238754 1.097959 2.679181 2.679161 4.112363 4.112487 4.568395 4.316203 4.316189 2.692511 2.692521 1.762423 0.000000 6.960721 6.796630 5.029994 6.182299 3.212006 3.817602 2.291811 3.384894 3.338146 1.071319 2.194949 4.555622 5.247298 5.637556 3.101580 4.026410 2.617727 4.321830 4.333658 3.488030 0.000000 6.960756 6.796550 6.182363 5.029890 3.817668 3.211990 3.384901 2.291810 3.338137 2.194952 1.071320 5.247312 4.555590 5.637540 4.026577 3.101519 4.321832 2.617720 4.333652 3.488006 2.725984 0.000000 0.6853533 0.3209608 0.2916494 -9.94225 -9.94218 -9.93665 -9.93665 -9.91906 -9.91848 -9.91654 -1.02592 -1.02224 -0.85054 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1.17380 1.19658 1.23695 1.26022 1.34024 1.38380 1.49190 1.64987 1.69862 7.37201 7.56127 22.33907 22.46011 22.47244 22.53897 22.59528 22.60566 22.62021 22.64178 22.65880 22.69996 41.50971 41.53320 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 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0.84639 0.23577 -0.17277 -0.59951 -0.24231 -0.48790 -0.33374 0.01856 0.72416 0.20814 -0.53237 0.30195 0.01108 0.68941 0.51085 -0.54080 0.71024 -0.41793 -0.92868 0.71251 0.37224 -1.80678 -0.16113 1.14750 -1.13787 -0.50044 -0.28907 0.71937 0.03493 0.32359 0.55078 0.03494 -0.22984 0.66022 0.60477 0.36882 0.32924 -0.58620 -0.89105 -1.20167 -0.75804 0.36750 1.03537 0.87295 1.45552 0.20706 0.77575 1.81302 0.57804 0.86491 -1.90494 0.71277 0.15961 -0.42397 -0.62444 0.01317 -0.17959 -0.06014 -0.28913 -0.16127 0.28554 -0.52512 1.19375 -0.34561 -0.40159 -0.83870 0.22487 0.27907 3.21167 0.47287 0.33335 -2.44892 0.92955 0.73545 2.18227 1.29099 0.22680 0.02639 -0.23408 -0.00171 -0.05784 -0.02072 0.05026 -0.01928 -0.03597 0.05699 -0.02670 -0.03897 -0.03037 0.01000 0.01649 -0.00245 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21805 0.77301 1.10014 1.39153 1.14736 0.30119 0.51173 0.30823 0.01962 0.02293 0.02471 1.21712 0.77492 1.29842 1.39229 0.95556 0.45216 0.51203 0.16149 0.02315 0.02676 0.02125 1.13247 0.85914 0.98110 0.83423 1.28046 1.12943 0.99172 0.36303 0.19549 0.30741 1.13247 0.85914 0.98110 0.83423 1.28046 1.12942 0.99172 0.36304 0.19548 0.30741 1.17432 0.81399 0.72407 0.60949 0.85838 0.86545 0.91099 0.05663 0.04168 0.19314 1.17432 0.81399 0.72408 0.60949 0.85838 0.86544 0.91100 0.05664 0.04164 0.19317 1.17437 0.81407 0.72842 0.62693 0.84057 0.92976 0.83807 0.01946 0.22916 0.04906 1.17437 0.81407 0.72842 0.62693 0.84057 0.92977 0.83807 0.01947 0.22918 0.04905 1.17435 0.81411 0.72689 0.65550 0.94209 0.81552 0.88996 0.33693 0.07031 0.10132 1.17444 0.81405 0.75655 0.50516 0.85656 0.93470 0.80240 0.13165 0.04285 0.20923 1.17444 0.81405 0.75656 0.50516 0.85656 0.93470 0.80240 0.13164 0.04285 0.20924 1.17459 0.81374 0.79343 0.29351 0.89677 0.87944 0.70626 0.05218 0.02128 0.15957 1.17459 0.81374 0.79343 0.29351 0.89676 0.87945 0.70626 0.05219 0.02128 0.15957 1.17464 0.81364 0.70943 1.00307 0.80464 0.94393 0.75251 0.20265 0.22747 0.22360 0.50803 0.18375 0.50803 0.18375 0.51776 0.19525 0.51776 0.19525 0.51912 0.24210 0.51440 0.22092 0.52147 0.21650 0.52147 0.21650 -4.2090 -0.0001 1.0758 4.3443 -99.2899 -110.0821 -93.8667 0.0001 0.3321 -0.0011 1.7897 -9.0025 7.2129 0.0001 0.3321 -0.0011 -152.3299 -0.0055 12.7828 -80.4032 -0.0015 16.8696 -40.3607 -0.0005 9.0633 -0.0030 -2680.7903 -885.2616 -686.2325 -0.0069 18.9729 -0.0052 -0.0003 12.9128 0.0033 -594.8986 -535.3460 -246.7321 -0.0038 5.6621 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.91379999999987 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328384 0.000000 3.587433 3.289001 0.000000 3.587473 3.288990 4.773232 0.000000 3.549297 4.229475 2.481252 3.692183 0.000000 3.549305 4.229475 3.692185 2.481253 1.566153 0.000000 5.086593 5.048824 3.106246 4.535234 1.593185 2.474087 0.000000 5.086599 5.048813 4.535242 3.106226 2.474090 1.593186 2.287691 0.000000 5.385503 4.641486 3.765983 3.765969 2.422116 2.422118 1.562112 1.562112 0.000000 5.935934 6.367376 4.504152 5.178042 2.483500 2.882470 1.531799 2.339579 2.375210 0.000000 5.935950 6.367376 5.178063 4.504137 2.882488 2.483506 2.339580 1.531798 2.375203 1.366979 0.000000 2.866307 2.981901 1.245946 3.654696 1.533571 2.494997 2.593892 3.519349 3.085692 3.875394 4.289444 0.000000 2.866312 2.981902 3.654702 1.245947 2.494999 1.533573 3.519358 2.593893 3.085705 4.289437 3.875398 2.473050 0.000000 2.058392 1.970311 2.493961 2.493960 2.498956 2.498956 3.694657 3.694651 3.635257 4.822941 4.822946 1.552431 1.552428 0.000000 3.623610 5.009856 2.878857 4.483644 1.102492 2.256589 2.236131 3.265432 3.391973 2.685080 3.254758 2.163458 3.286653 3.178828 0.000000 3.623626 5.009858 4.483641 2.878872 2.256588 1.102492 3.265422 2.236135 3.391973 3.254728 2.685085 3.286655 2.163457 3.178831 2.475302 0.000000 5.543506 5.288693 2.849785 5.381232 2.261762 3.457204 1.098486 3.345606 2.294392 2.260294 3.328087 2.807240 4.321597 4.155718 2.710935 4.260814 0.000000 5.543512 5.288669 5.381234 2.849753 3.457205 2.261763 3.345606 1.098486 2.294392 3.328089 2.260293 4.321581 2.807234 4.155703 4.260823 2.710943 4.365279 0.000000 5.034171 3.700167 3.367055 3.367044 2.685582 2.685586 2.252488 2.252486 1.106916 3.392471 3.392466 2.764831 2.764851 3.075265 3.769526 3.769530 2.730685 2.730680 0.000000 6.483588 5.501868 4.629674 4.629657 3.435342 3.435344 2.227260 2.227260 1.101334 2.675102 2.675089 4.106116 4.106130 4.690823 4.317997 4.317997 2.704478 2.704481 1.801815 0.000000 6.632123 7.285190 5.072214 6.213890 3.237021 3.834848 2.334112 3.409350 3.394849 1.092815 2.210066 4.604422 5.279832 5.698891 3.115578 4.048302 2.688098 4.360034 4.392987 3.550827 0.000000 6.632150 7.285188 6.213913 5.072199 3.834870 3.237029 3.409352 2.334110 3.394840 2.210066 1.092815 5.279844 4.604425 5.698899 4.048342 3.115590 4.360032 2.688095 4.392979 3.550809 2.699490 0.000000 0.6412790 0.3089143 0.2748321 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= 156 156 157 157 157 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4851 NPrTT= 24159 LenC2= 4713 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 1.43D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -562.051615722184 -561.600271187960 0.451344534224 -562.045148552919 -0.444877364959 -562.295507583556 -0.250359030637 -562.299555288382 -0.004047704826 -562.301792969667 -0.002237681285 -562.301929747845 -0.000136778178 -562.301977638062 -0.000047890218 -562.301979723166 -0.000002085104 -562.301980309869 -0.000000586703 -562.301980313191 -0.000000003321 -562.301980320752 -0.000000007561 -562.301980321145 -0.000000000394 -562.301980321170 -0.000000000025 -562.301980321169 0.000000000001 -562.301980321 15 5.427444226916e+02 -2.996151476325e+03 1.043459250923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000783. IVT= 95382 IEndB= 95382 NGot= 939524096 MDV= 860533074 LenX= 860533074 LenY= 860507669 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.65595405e+00 -5.24308545e-05 4.23262170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020183612 -0.000002851 0.021374336 0.012423697 0.000003110 -0.027562552 0.020112752 -0.079052781 -0.013466025 0.020112631 0.079055976 -0.013448834 -0.002533998 0.002002884 0.010469406 -0.002525444 -0.002002782 0.010479051 -0.007258748 0.001182756 -0.006113321 -0.007259578 -0.001181402 -0.006116589 -0.000073740 0.000000716 0.002983867 0.006814347 -0.012437485 -0.008318404 0.006816080 0.012436781 -0.008312098 -0.017784199 0.068420074 0.014973091 -0.017792378 -0.068425522 0.014933553 -0.016586260 0.000001328 -0.001587082 0.001304971 -0.000710097 -0.004693959 0.001302306 0.000709641 -0.004692930 0.000773419 -0.003609413 0.000405483 0.000774309 0.003609821 0.000405272 0.008009987 -0.000000051 -0.000646140 -0.004642971 0.000000361 0.001580565 -0.011085749 -0.007077800 0.008676485 -0.011085045 0.007076736 0.008676823 0.079055976 0.020524787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.318980651681 -562.319013084665 -0.000032432984 -562.319005663712 0.000007420954 -562.319014255603 -0.000008591891 -562.319014449249 -0.000000193646 -562.319014472645 -0.000000023396 -562.319014473010 -0.000000000365 -562.319014473097 -0.000000000086 -562.319014473095 0.000000000001 -562.319014473107 -0.000000000012 -562.319014473 10 5.419533964551e+02 -2.973480335988e+03 1.032624228920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000783. IVT= 95382 IEndB= 95382 NGot= 939524096 MDV= 860533074 LenX= 860533074 LenY= 860507669 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797583 -18.797583 -10.034559 -10.031341 -10.031330 -9.949060 -9.948993 -9.940711 -9.940710 -9.925350 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0.80862 -0.71021 0.06255 -0.07666 0.49973 0.16203 0.61396 -0.09079 -0.59756 -0.16358 -0.32123 0.11981 -0.59387 -1.11357 0.41167 -0.10619 0.33362 0.61933 1.01984 0.63572 0.94895 -2.37300 -0.93381 -0.33254 1.68422 -1.52408 -0.55796 0.45409 0.23236 -0.70980 -0.35739 0.18088 0.07866 -0.20971 0.27407 -0.34541 -0.35317 1.31054 0.04389 -0.45493 -1.00925 -0.13608 0.38901 3.01510 0.97083 0.44452 -2.38755 0.93187 0.67009 -2.13951 1.31503 0.26817 -0.10000 -0.11815 0.11132 -0.05049 -0.02694 0.04480 -0.03859 -0.02904 0.06346 0.00794 -0.04092 0.02438 0.02014 0.02058 -0.00407 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.22086 0.76479 1.23004 1.38024 1.00628 0.43203 0.53344 0.24225 0.01822 0.02095 0.02096 1.21813 0.77712 1.18041 1.39393 1.05917 0.37393 0.51576 0.26034 0.02269 0.02908 0.02038 1.13257 0.85906 0.98491 0.86063 1.27906 1.08802 0.99085 0.38802 0.21934 0.31469 1.13257 0.85906 0.98491 0.86063 1.27907 1.08802 0.99085 0.38803 0.21932 0.31470 1.17435 0.81399 0.72409 0.61948 0.84401 0.86201 0.91304 0.05364 0.04456 0.20129 1.17435 0.81399 0.72409 0.61948 0.84401 0.86200 0.91305 0.05364 0.04453 0.20131 1.17439 0.81407 0.72886 0.62978 0.83100 0.93034 0.83689 0.01999 0.22477 0.04877 1.17439 0.81407 0.72886 0.62978 0.83100 0.93035 0.83688 0.01999 0.22478 0.04875 1.17436 0.81411 0.72725 0.66016 0.93686 0.81757 0.88647 0.34196 0.06836 0.09976 1.17448 0.81407 0.75574 0.52418 0.83876 0.92434 0.80905 0.13491 0.03955 0.20391 1.17448 0.81407 0.75574 0.52418 0.83877 0.92434 0.80906 0.13492 0.03954 0.20392 1.17468 0.81377 0.79301 0.33318 0.87713 0.85575 0.70626 0.04567 0.01967 0.15210 1.17468 0.81377 0.79301 0.33318 0.87713 0.85576 0.70625 0.04567 0.01966 0.15211 1.17482 0.81360 0.71668 1.00172 0.78401 0.92817 0.70907 0.15544 0.21274 0.27108 0.51018 0.17628 0.51018 0.17628 0.51477 0.19837 0.51477 0.19837 0.51558 0.24580 0.51282 0.22172 0.51225 0.23592 0.51226 0.23592 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 Br Br O O C C C C C C C C C C H H H H H H H H 0.129937 0.149063 -0.117148 -0.117151 -0.250452 -0.250454 -0.238852 -0.238854 -0.526871 -0.218990 -0.218989 0.228766 0.228769 -0.767330 0.313543 0.313542 0.286862 0.286863 0.238623 0.265465 0.251829 0.251829 0.00000 -1.66642294e+00 -5.99586124e-05 6.07011827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2356 -0.0002 1.5429 4.5079 -99.5717 -110.4669 -94.4336 0.0002 -0.3956 -0.0009 1.9191 -8.9762 7.0571 0.0002 -0.3956 -0.0009 -160.7862 -0.0071 1.1153 -81.6952 -0.0008 7.3876 -43.2847 -0.0001 10.7603 -0.0023 -2830.5814 -892.2692 -739.7607 -0.0096 -34.6291 -0.0131 -0.0031 20.7789 -0.0001 -617.5801 -546.1545 -260.1993 -0.0047 10.7031 -0.0032 0 -562.3190145 4.366E-9 6.764E-5 1.4267717,-6.6735766,5.246805,0.0001335,-0.294126,-0.0006957 C01 [X(C10H8Br2O2)] -1.6664229 -0.00006 0.6070118 @ 0.000009593 0.000000229 0.000024264 0.000006843 0.000000110 -0.000000035 0.000017677 -0.000167784 -0.000073390 0.000018273 0.000166808 -0.000070633 -0.000080105 -0.000055107 -0.000058978 -0.000078593 0.000055908 -0.000057904 0.000121470 0.000005627 0.000051340 0.000120150 -0.000005384 0.000049722 -0.000106738 0.000000056 -0.000024351 -0.000004598 0.000025339 -0.000023216 -0.000002683 -0.000025485 -0.000019475 0.000053066 0.000235863 0.000098175 0.000050664 -0.000235586 0.000092070 -0.000132467 -0.000000280 -0.000051378 0.000030038 -0.000008965 0.000008488 0.000029388 0.000008953 0.000008621 -0.000023284 -0.000008492 -0.000000582 -0.000023158 0.000008473 -0.000000747 -0.000010672 -0.000000210 0.000026976 -0.000016342 0.000000044 0.000008655 0.000010723 -0.000014781 0.000006029 0.000010755 0.000014663 0.000006349 311.91379999999987 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000275616 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.91379999999987 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1149.inp" -scrdir="/scratch/" chk=000275616-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 000275616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000239 0.000080 0.002887 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.119944e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.5836797181 158 358 158 49 49 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 22 22 22 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 0 311.91379999999987 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328384 0.000000 3.587433 3.289002 0.000000 3.587473 3.288991 4.773233 0.000000 3.549296 4.229475 2.481252 3.692183 0.000000 3.549305 4.229476 3.692186 2.481253 1.566153 0.000000 5.086593 5.048824 3.106247 4.535234 1.593185 2.474086 0.000000 5.086599 5.048813 4.535242 3.106226 2.474090 1.593186 2.287690 0.000000 5.385503 4.641486 3.765983 3.765969 2.422116 2.422118 1.562112 1.562111 0.000000 5.935934 6.367377 4.504153 5.178043 2.483501 2.882470 1.531799 2.339579 2.375210 0.000000 5.935950 6.367376 5.178063 4.504137 2.882488 2.483505 2.339580 1.531798 2.375203 1.366979 0.000000 2.866308 2.981901 1.245946 3.654696 1.533570 2.494998 2.593892 3.519349 3.085691 3.875394 4.289444 0.000000 2.866313 2.981902 3.654703 1.245947 2.494999 1.533573 3.519358 2.593893 3.085705 4.289438 3.875398 2.473050 0.000000 2.058392 1.970311 2.493961 2.493960 2.498956 2.498957 3.694657 3.694651 3.635256 4.822941 4.822946 1.552431 1.552429 0.000000 3.623610 5.009856 2.878857 4.483644 1.102493 2.256589 2.236132 3.265432 3.391972 2.685080 3.254758 2.163458 3.286653 3.178828 0.000000 3.623626 5.009859 4.483642 2.878872 2.256588 1.102492 3.265423 2.236135 3.391973 3.254729 2.685085 3.286655 2.163458 3.178831 2.475302 0.000000 5.543505 5.288693 2.849785 5.381232 2.261761 3.457204 1.098486 3.345605 2.294392 2.260294 3.328087 2.807239 4.321596 4.155717 2.710935 4.260814 0.000000 5.543511 5.288668 5.381234 2.849752 3.457204 2.261762 3.345605 1.098485 2.294392 3.328089 2.260293 4.321580 2.807233 4.155702 4.260822 2.710943 4.365278 0.000000 5.034172 3.700168 3.367056 3.367045 2.685581 2.685587 2.252488 2.252486 1.106916 3.392471 3.392466 2.764831 2.764851 3.075265 3.769526 3.769531 2.730684 2.730680 0.000000 6.483588 5.501869 4.629674 4.629658 3.435342 3.435345 2.227260 2.227260 1.101335 2.675102 2.675089 4.106116 4.106131 4.690824 4.317997 4.317997 2.704478 2.704481 1.801815 0.000000 6.632124 7.285191 5.072215 6.213891 3.237022 3.834849 2.334112 3.409350 3.394849 1.092815 2.210066 4.604422 5.279833 5.698892 3.115578 4.048303 2.688099 4.360035 4.392987 3.550827 0.000000 6.632150 7.285189 6.213914 5.072199 3.834871 3.237029 3.409352 2.334111 3.394841 2.210066 1.092816 5.279844 4.604425 5.698899 4.048343 3.115590 4.360033 2.688095 4.392980 3.550810 2.699491 0.000000 C10H8Br2O2 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 0 311.91379999999987 AuxInfo=1/0/N:10,11,9,7,8,5,6,12,13,14,1,2,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,8.3,9.3,13.1,14.1/rA:22BrBrO1O1CCCCCC3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s3s5;s4s6;s1s2s12s13;s5;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6412790 0.3089143 0.2748321 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= 4851 NPrTT= 24159 LenC2= 4713 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 1.43D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -562.060143039581 -561.390692221444 0.669450818137 -561.999192783723 -0.608500562279 -562.307520705299 -0.308327921576 -562.313735393936 -0.006214688637 -562.318580678038 -0.004845284102 -562.318905723194 -0.000325045156 -562.319001889593 -0.000096166399 -562.319004935620 -0.000003046027 -562.319005274910 -0.000000339290 -562.319005290632 -0.000000015722 -562.319005291090 -0.000000000458 -562.319005291773 -0.000000000683 -562.319005291804 -0.000000000032 -562.319005291801 0.000000000003 -562.319005292 15 5.419534439790e+02 -2.973480426536e+03 1.032624297547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001039. IVT= 95638 IEndB= 95638 NGot= 939524096 MDV= 860532818 LenX= 860532818 LenY= 860507413 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523714 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912202. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 7.74D-15 1.45D-09 XBig12= 2.84D+02 7.69D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.74D-15 1.45D-09 XBig12= 9.91D+01 2.08D+00. 66 vectors produced by pass 2 Test12= 7.74D-15 1.45D-09 XBig12= 5.26D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 7.74D-15 1.45D-09 XBig12= 5.86D-04 3.16D-03. 58 vectors produced by pass 4 Test12= 7.74D-15 1.45D-09 XBig12= 1.70D-07 4.22D-05. 7 vectors produced by pass 5 Test12= 7.74D-15 1.45D-09 XBig12= 1.46D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 7.74D-15 1.45D-09 XBig12= 3.29D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.940 -6.717 130.016 -0.002 0.003 118.662 269.465 -16.616 260.324 0.002 0.003 260.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.400S 2018-03-20T06:45:05.000+01:00 -18.79758 -18.79758 -10.03456 -10.03134 -10.03133 -9.94906 -9.94899 -9.94071 -9.94071 -9.92535 -9.92487 -9.92159 -0.99826 -0.99400 -0.84669 -0.81372 -0.75360 -0.74467 -0.69163 -0.67055 -0.65072 -0.60757 -0.53822 -0.52564 -0.50484 -0.49093 -0.48710 -0.46868 -0.42865 -0.42421 -0.42258 -0.40091 -0.38852 -0.38416 -0.38023 -0.35142 -0.34375 -0.34299 -0.33396 -0.32624 -0.31936 -0.31477 -0.28971 -0.27823 -0.26581 -0.26291 -0.25513 -0.23538 -0.22667 -0.15036 -0.09387 -0.09355 -0.05231 -0.02117 0.02118 0.03680 0.04652 0.05427 0.06809 0.07088 0.07947 0.08899 0.09433 0.10463 0.10534 0.11380 0.11438 0.12175 0.12585 0.14008 0.15861 0.16369 0.16389 0.18393 0.19208 0.19515 0.19713 0.23993 0.24739 0.25248 0.25919 0.28846 0.29083 0.29760 0.30568 0.31984 0.32478 0.33212 0.34785 0.34888 0.37314 0.37786 0.38989 0.39247 0.39713 0.39922 0.40444 0.41167 0.42436 0.43731 0.44631 0.45432 0.45761 0.46674 0.46985 0.47759 0.48680 0.49220 0.51674 0.52080 0.52484 0.54395 0.56470 0.57704 0.61559 0.62726 0.66318 0.68507 0.69583 0.74247 0.77558 0.81594 0.81869 0.83667 0.88022 0.89674 0.91573 0.93752 0.93846 1.00123 1.02080 1.05200 1.08662 1.10413 1.14016 1.17416 1.20082 1.21942 1.25184 1.33221 1.37011 1.47576 1.66896 1.68094 6.88411 7.27081 22.32890 22.44878 22.46021 22.54021 22.57432 22.59862 22.61066 22.63328 22.64549 22.68834 41.50912 41.52038 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 Br Br O O C C C C C C C C C C H H H H H H H H 0.129954 0.149069 -0.117147 -0.117149 -0.250443 -0.250445 -0.238848 -0.238850 -0.526906 -0.218988 -0.218987 0.228750 0.228753 -0.767337 0.313545 0.313545 0.286860 0.286861 0.238628 0.265482 0.251826 0.251826 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 Br Br O O C C C C C C C C C C 0.129954 0.149069 -0.117147 -0.117149 0.063103 0.063100 0.048013 0.048011 -0.022796 0.032838 0.032839 0.228750 0.228753 -0.767337 0.00000 -1.67683562e+00 5.77362097e-01 -1.04578992e-05 1.70940358e+02 -6.71687672e+00 1.30015874e+02 -2.33034174e-03 3.10930014e-03 1.18661582e+02 -11.4413 -0.0002 0.0004 0.0005 3.2046 13.3555 32.2496 75.5289 108.1547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1648 75.3400 108.1541 119.2101 141.4914 156.0896 172.6180 212.4949 232.0978 308.4311 414.6067 421.4215 476.6047 508.4210 536.8043 567.9390 588.1542 668.5901 686.5406 732.6608 753.3650 789.2042 795.4528 844.8372 895.5662 897.6087 900.1624 906.3879 925.1770 942.5885 955.3316 997.0380 1002.0316 1022.5048 1087.3925 1090.7627 1096.8904 1111.6826 1127.4049 1138.5668 1205.5503 1211.2934 1233.6418 1257.2232 1262.3809 1265.5588 1274.2718 1316.4717 1479.9918 1571.0756 1641.6894 1674.6601 3002.2949 3053.4685 3064.9487 3098.9624 3107.7631 3113.9683 3164.1642 3195.4549 10.5396 3.9741 18.6289 19.2836 14.2489 8.0587 6.5810 7.5541 17.3031 5.1484 4.1217 7.1209 2.2531 4.9784 5.4780 8.1811 4.2226 6.2576 3.6846 2.0169 5.1069 4.9165 4.6542 3.4983 2.7582 2.4671 3.6442 4.1150 1.6736 2.2040 3.0946 1.7925 1.7520 1.5950 2.0247 1.2348 1.5966 1.8188 4.4548 1.6649 1.2742 1.2886 1.5716 1.7438 1.3683 1.4230 1.6391 1.7609 1.1042 5.6208 13.0561 12.9621 1.0654 1.0846 1.0864 1.1002 1.0889 1.0937 1.0878 1.1095 0.0064 0.0133 0.1284 0.1615 0.1681 0.1157 0.1155 0.2010 0.5492 0.2886 0.4174 0.7451 0.3015 0.7582 0.9301 1.5548 0.8606 1.6481 1.0232 0.6379 1.7077 1.8042 1.7351 1.4711 1.3034 1.1712 1.7398 1.9918 0.8440 1.1537 1.6641 1.0499 1.0365 0.9825 1.4105 0.8656 1.1318 1.3244 3.3361 1.2716 1.0911 1.1140 1.4092 1.6240 1.2847 1.3428 1.5682 1.7981 1.4250 8.1741 20.7322 21.4180 5.6579 5.9579 6.0131 6.2251 6.1965 6.2487 6.4170 6.6747 1.3994 0.0093 0.8380 0.9676 3.2964 0.0083 2.1280 0.4111 0.6815 4.6499 0.1924 30.5510 3.1857 0.0158 37.4033 31.9228 0.5828 3.0338 48.1043 71.2044 14.1523 23.1850 0.0253 14.1010 7.3923 12.1807 1.0637 58.9383 0.4126 3.6837 0.8796 0.0432 0.1329 14.2377 3.9643 8.9880 1.0798 1.8539 134.3645 0.0657 11.0160 0.0492 1.2199 0.3564 2.4460 0.5139 2.9077 15.8919 12.8209 0.0317 264.2644 19.1567 31.8119 1.6541 4.9489 25.1395 17.9695 6.1985 3.0554 16.1585 35 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.15 0.01 0.00 0.17 0.03 0.00 -0.04 -0.28 -0.04 -0.04 -0.28 0.04 0.06 -0.02 0.00 0.06 -0.02 0.00 -0.05 0.11 0.00 -0.05 0.11 0.00 -0.17 0.10 0.00 0.04 0.26 0.00 0.04 0.26 0.00 0.01 -0.15 -0.01 0.01 -0.15 0.01 0.02 -0.10 0.00 0.17 -0.01 -0.01 0.17 -0.01 0.01 -0.09 0.11 0.00 -0.09 0.11 0.00 -0.23 -0.01 0.00 -0.25 0.19 0.00 0.10 0.34 0.00 0.10 0.34 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 -0.06 -0.04 -0.04 0.06 0.04 -0.04 0.01 0.08 -0.05 -0.01 -0.08 -0.05 -0.02 0.18 0.08 0.02 -0.18 0.08 0.00 0.00 0.25 -0.01 0.12 -0.07 0.01 -0.12 -0.07 -0.02 0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 -0.02 0.10 0.14 -0.15 -0.10 -0.14 -0.15 -0.05 0.34 0.13 0.05 -0.34 0.13 0.00 0.00 0.36 0.00 0.00 0.34 -0.02 0.23 -0.17 0.02 -0.23 -0.17 0.00 0.00 0.20 0.00 0.00 -0.17 0.15 0.58 0.12 -0.15 -0.58 0.12 -0.01 0.02 -0.06 0.01 -0.02 -0.06 0.02 -0.03 -0.07 -0.02 0.03 -0.07 0.00 0.00 -0.10 0.01 -0.02 -0.03 -0.01 0.02 -0.03 0.04 0.17 0.01 -0.04 -0.17 0.01 0.00 0.00 -0.02 -0.10 0.02 -0.09 0.10 -0.02 -0.09 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