Gaussian 09 GINC-KIMIK2100 CBGUSER 000137665 EM64L-G09RevD.01 11-Jul-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 223.85019999999997 0 1 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9038.inp" -scrdir="/scratch/" chk=000137665.chk nprocshared=8 mem=21GB #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 000137665 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 16 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 6 6 6 7 7 7 4 4 5 5 6 7 8 9 10 11 12 13 1.954 1.9586 1.2345 1.5253 1.5193 1.5092 1.0964 1.0967 1.0961 1.0925 1.0924 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 5 3 3 4 4 4 4 8 8 9 5 5 5 11 11 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 5 6 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 111.6674 105.1744 109.0896 106.6032 108.1364 116.1937 122.1212 119.3577 118.4631 111.2388 111.8255 111.9119 107.525 107.022 107.0466 110.1308 109.8719 109.53 110.4715 108.3624 108.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 6 6 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 7 3 7 3 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 -86.4856 90.7253 32.2043 -150.5848 152.78 -30.0091 -176.1302 63.6272 -56.4698 62.236 -58.0065 -178.1036 -57.5145 -177.757 62.146 122.1487 -115.9423 3.069 -55.1411 66.7679 -174.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 13 13 13 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= 1378 NPrTT= 6463 LenC2= 1370 LenP2D= 5215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 4.52D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00460 0.00549 0.03100 0.05094 0.05690 0.05819 0.07016 0.07249 0.08449 0.12575 0.14751 0.15686 0.15831 0.16009 0.16033 0.16220 0.16324 0.17591 0.20551 0.24788 0.25316 0.29511 0.30174 0.31021 0.33639 0.34057 0.34185 0.34380 0.34469 0.34518 0.35242 0.91617 RFO step: Lambda=-6.26431052D-07. 1 2 3 0.00172178 0.00000213 0.00000000 0.00000394 0.00000345 0.00000345 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.90471 3.79960 2.36127 2.95532 2.89382 2.88387 2.08967 2.08093 2.08483 2.08264 2.09213 2.07994 1.89254 1.82505 1.89170 1.93280 1.90832 2.00844 2.12926 2.13065 2.02288 1.91202 1.92707 1.93566 1.89105 1.90506 1.89224 1.96423 1.90947 1.89523 1.88602 1.91875 1.88879 -1.86704 1.30407 0.16803 -2.94404 2.34308 -0.76899 -3.13690 1.06499 -1.03288 1.08641 -0.99488 -3.09275 -1.10139 3.10050 1.00264 2.45385 -1.73252 0.32552 -0.71729 1.37952 -2.84562 -0.00023 0.00017 -0.00023 -0.00004 -0.00009 -0.00008 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00010 0.00007 -0.00005 -0.00008 0.00015 0.00008 0.00011 -0.00019 -0.00005 -0.00005 -0.00003 0.00005 0.00005 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00250 0.00217 -0.00002 0.00005 -0.00002 -0.00018 -0.00018 -0.00005 0.00003 0.00001 -0.00002 0.00005 0.00005 -0.00028 0.00090 -0.00077 -0.00095 0.00109 0.00034 0.00002 -0.00035 -0.00020 -0.00060 -0.00026 0.00023 0.00054 0.00033 -0.00022 -0.00019 0.00028 -0.00016 0.00001 0.00027 0.00101 0.00025 0.00056 -0.00020 -0.00051 -0.00127 -0.00295 -0.00273 -0.00258 -0.00300 -0.00279 -0.00263 -0.00202 -0.00180 -0.00165 0.00166 0.00117 0.00158 0.00243 0.00194 0.00235 -0.00013 0.00006 -0.00025 -0.00011 -0.00022 -0.00001 -0.00004 0.00004 0.00007 0.00005 -0.00003 -0.00006 -0.00022 0.00027 0.00030 -0.00008 -0.00014 -0.00010 0.00009 0.00040 -0.00049 -0.00012 0.00008 0.00004 0.00014 -0.00004 -0.00010 0.00011 0.00013 0.00008 0.00001 -0.00023 -0.00011 -0.00006 0.00000 -0.00021 -0.00015 -0.00055 -0.00049 0.00056 0.00041 0.00046 0.00074 0.00059 0.00064 0.00104 0.00089 0.00094 0.00080 0.00097 0.00097 0.00073 0.00091 0.00090 -0.00263 0.00223 -0.00028 -0.00007 -0.00023 -0.00018 -0.00022 -0.00001 0.00010 0.00006 -0.00004 -0.00001 -0.00017 -0.00001 0.00120 -0.00085 -0.00109 0.00099 0.00043 0.00042 -0.00083 -0.00033 -0.00052 -0.00022 0.00038 0.00050 0.00022 -0.00011 -0.00005 0.00037 -0.00015 -0.00022 0.00018 0.00096 0.00025 0.00035 -0.00035 -0.00106 -0.00176 -0.00239 -0.00233 -0.00212 -0.00226 -0.00220 -0.00199 -0.00097 -0.00091 -0.00071 0.00245 0.00215 0.00254 0.00315 0.00285 0.00325 3.90209 3.80183 2.36099 2.95525 2.89359 2.88369 2.08945 2.08092 2.08493 2.08270 2.09209 2.07993 1.89237 1.82504 1.89290 1.93195 1.90723 2.00943 2.12969 2.13108 2.02204 1.91169 1.92655 1.93543 1.89143 1.90556 1.89246 1.96412 1.90941 1.89559 1.88586 1.91853 1.88896 -1.86609 1.30433 0.16838 -2.94439 2.34201 -0.77076 -3.13929 1.06267 -1.03500 1.08415 -0.99708 -3.09474 -1.10236 3.09959 1.00193 2.45630 -1.73037 0.32806 -0.71414 1.38237 -2.84238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000073 0.005752 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.745960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 6 6 6 7 7 7 4 4 5 5 6 7 8 9 10 11 12 13 2.0663 2.0107 1.2495 1.5639 1.5313 1.5261 1.1058 1.1012 1.1032 1.1021 1.1071 1.1007 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 1 1 1 2 2 5 3 3 4 4 4 4 8 8 9 5 5 5 11 11 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 5 6 5 6 6 4 7 7 8 9 10 9 10 10 11 12 13 12 13 13 108.4343 104.5678 108.3865 110.7414 109.3386 115.0754 121.9979 122.0774 115.9022 109.5507 110.4129 110.905 108.3492 109.1518 108.4172 112.5421 109.4043 108.5884 108.0607 109.9362 108.2196 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 6 6 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 7 3 7 3 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 -106.9737 74.7179 9.6276 -168.6808 134.2483 -44.0601 -179.7312 61.0196 -59.1795 62.2469 -57.0023 -177.2014 -63.1049 177.6458 57.4468 140.5952 -99.2663 18.651 -41.0978 79.0407 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.237322 0.000000 3.414811 2.968110 0.000000 1.954031 1.958561 2.419231 0.000000 2.775778 2.805278 1.234479 1.525260 0.000000 2.840446 2.827815 3.690763 1.519250 2.584617 0.000000 3.602211 4.181492 2.372424 2.607347 1.509198 2.997383 0.000000 3.840632 3.019556 3.864642 2.171898 2.849852 1.096431 3.120548 0.000000 3.059518 2.987867 4.542983 2.179379 3.529221 1.096678 4.071305 1.768904 0.000000 2.993442 3.837039 4.114118 2.179992 2.893916 1.096080 2.794062 1.762715 1.763194 0.000000 3.284741 4.685881 3.096183 2.846227 2.146164 3.089300 1.092459 3.487795 4.062072 2.559046 0.000000 4.259708 4.360040 3.059282 2.926691 2.142866 2.827903 1.092414 2.607447 3.912207 2.616628 1.794885 0.000000 4.388715 4.890508 2.481192 3.518786 2.139739 4.067925 1.094021 4.106730 5.143828 3.880396 1.772956 1.773728 0.000000 1.3389582 0.9438376 0.7191167 -0.99333 -0.82611 -0.74677 -0.71569 -0.68140 -0.60891 -0.49039 -0.45147 -0.44845 -0.42764 -0.40750 -0.37889 -0.37624 -0.35939 -0.35564 -0.33133 -0.28161 -0.26858 -0.25438 -0.25186 -0.22397 -0.10857 -0.07605 -0.02027 0.02365 0.03194 0.03735 0.06414 0.06621 0.07508 0.09371 0.10468 0.12062 0.12698 0.13686 0.14723 0.17999 0.19116 0.20566 0.23989 0.24851 0.26619 0.28031 0.31841 0.34598 0.35657 0.37056 0.39314 0.39351 0.41975 0.43422 0.43937 0.45119 0.47444 0.47799 0.48892 0.53023 0.56517 0.64865 0.70705 0.75763 0.84042 0.85440 0.92495 0.95392 1.04011 1.06440 1.08521 1.09838 1.13013 1.27631 1.62278 6.66368 7.22359 22.35471 22.51668 22.58250 22.61453 41.51305 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 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 -18.77990 -10.02590 -10.01929 -9.92698 -9.91658 -0.99333 -0.82611 -0.74677 -0.71569 -0.68140 -0.60891 -0.49039 -0.45147 -0.44845 -0.42764 -0.40750 -0.37889 -0.37624 -0.35939 -0.35564 -0.33133 -0.28161 -0.26858 -0.25438 -0.25186 -0.22397 -0.10857 -0.07605 -0.02027 0.02365 0.03194 0.03735 0.06414 0.06621 0.07508 0.09371 0.10468 0.12062 0.12698 0.13686 0.14723 0.17999 0.19116 0.20566 0.23989 0.24851 0.26619 0.28031 0.31841 0.34598 0.35657 0.37056 0.39314 0.39351 0.41975 0.43422 0.43937 0.45119 0.47444 0.47799 0.48892 0.53023 0.56517 0.64865 0.70705 0.75763 0.84042 0.85440 0.92495 0.95392 1.04011 1.06440 1.08521 1.09838 1.13013 1.27631 1.62278 6.66368 7.22359 22.35471 22.51668 22.58250 22.61453 41.51305 0.00009 0.00006 -0.00047 -0.00029 -0.00006 0.01769 0.30570 -0.40937 -0.23475 -0.11694 0.15719 -0.12050 -0.11618 0.04838 -0.01331 0.05490 0.02157 0.03786 0.02376 -0.00628 0.02145 0.00113 0.00022 0.00131 -0.02152 -0.00368 -0.11588 -0.06839 0.12657 0.04274 -0.01616 0.01816 0.00262 0.01717 -0.05020 -0.06480 -0.00878 -0.00061 -0.02962 0.03153 0.02200 -0.01041 -0.00663 0.02129 0.00845 -0.02945 0.01996 -0.04032 0.06921 -0.08431 0.11152 -0.02729 -0.11359 0.03573 -0.00014 0.02031 -0.02945 -0.00534 -0.00635 -0.00294 0.00276 0.02260 0.04226 -0.09826 -0.03893 -0.01213 -0.00702 0.09316 0.02355 -0.03208 0.02869 0.01797 -0.04022 0.01204 -0.01871 0.00041 0.04815 -1.55301 -1.65265 0.04630 -0.02060 0.01451 -0.03400 -0.01325 -0.00020 0.00177 0.00120 0.00079 0.00006 0.00203 0.16430 -0.26578 -0.16567 -0.08649 0.13758 -0.13639 -0.14424 0.06128 -0.01517 0.07917 0.03665 0.05322 0.03909 -0.00690 0.04540 0.03282 -0.01332 0.00572 -0.06437 0.01555 -0.33687 -0.15536 0.45020 0.09320 0.01785 0.03302 0.11274 0.01357 -0.20909 -0.31005 0.08503 -0.09798 -0.08898 -0.05481 0.15402 -0.20123 0.08987 0.26932 0.25593 -0.03440 0.08944 0.29432 0.53928 -0.28304 0.66994 0.07046 -0.97259 0.11112 -0.10167 -0.06553 0.04704 0.06784 -0.32555 -0.48996 0.01588 0.24200 0.99622 -0.02627 0.04893 0.54361 -0.07013 0.36787 0.21469 -0.10511 0.23346 -0.13879 -0.13991 0.04407 -0.30800 -0.00988 0.00112 2.63800 2.71623 -0.13470 -0.00923 0.00898 0.04722 0.02672 0.00001 0.00023 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0.11938 0.98125 0.97596 -0.23508 0.70824 -0.53774 0.71501 0.98263 -0.24443 -0.02397 -0.03071 -0.08460 0.16491 -0.04663 0.11548 0.45946 -0.05170 0.09396 0.22142 0.60486 0.17491 -0.31610 -0.36570 -0.39199 -0.36598 -0.21513 -0.21671 -0.85109 -0.03789 -1.52981 0.20827 0.97720 -1.06649 -0.90112 0.74805 1.51847 -0.64744 0.17632 -0.46744 0.48846 -0.04393 -0.08775 -0.10751 0.08998 0.01580 0.00001 -0.00018 -0.00025 -0.00004 -0.00036 0.00508 0.01041 -0.00701 0.07721 -0.07662 0.05144 0.06467 0.00910 -0.13870 0.02314 0.15021 -0.00126 0.13839 -0.06830 -0.06745 -0.10174 -0.00407 0.01693 -0.00467 -0.00792 0.04459 -0.06580 0.03134 -0.05313 0.00233 -0.01283 0.01170 0.00844 0.01447 0.00559 0.06299 -0.02253 -0.02516 -0.03733 -0.01324 0.11781 -0.06150 0.00747 -0.07991 -0.01960 -0.03985 0.03332 0.00475 -0.03720 -0.00207 -0.01120 -0.00251 -0.04422 0.02584 -0.04362 -0.03379 -0.04227 -0.00723 -0.04629 0.02056 -0.02187 0.00135 0.16528 -0.15555 -0.11306 -0.08028 0.24916 -0.03483 0.05641 -0.33605 -0.51094 -0.04649 -0.45177 -0.85636 0.83059 -0.45611 -0.01161 0.10040 -0.03404 0.01849 -0.00297 0.00493 0.01076 -0.00020 0.00012 0.00063 0.00041 -0.00030 0.00365 -0.01474 -0.00852 -0.00542 0.00892 -0.01040 0.02141 0.01911 0.00539 -0.07246 0.00916 0.09791 -0.00770 0.09943 -0.03389 -0.03580 -0.08722 0.02528 0.01829 -0.01956 -0.00061 0.03680 -0.11731 0.06141 -0.12877 -0.22517 -0.23840 0.05687 0.00473 0.01210 0.09908 0.65478 0.49833 -0.39888 -0.13840 -0.19464 1.58647 -0.90577 0.13437 -1.39549 -0.57400 -0.25830 0.14590 0.16484 -0.32740 0.02159 -0.17348 0.43211 -0.15918 0.29719 -0.43408 -0.55759 0.15053 -0.20722 -0.62784 -0.29714 -0.26967 0.63241 0.10133 -0.32614 -0.13871 0.34624 -0.98270 -0.60402 0.49381 0.88211 1.19805 0.42934 1.06255 1.53118 -1.22770 0.04559 0.00529 -0.33988 -0.09837 -0.07144 0.02489 -0.06971 -0.12046 -0.01102 0.00004 -0.00006 -0.00028 -0.00020 -0.00035 0.00460 0.00921 -0.00425 0.07967 -0.07438 0.05685 0.05548 -0.13302 -0.03566 -0.06018 -0.15634 -0.07714 0.00866 -0.10276 0.09723 0.09433 0.02839 0.00619 0.00539 -0.00039 0.04013 0.06857 -0.02342 0.06439 -0.02317 -0.00886 0.02051 0.00554 -0.03637 0.00137 0.00744 0.00473 -0.04879 -0.08389 -0.03327 0.00438 0.04378 -0.09707 0.03811 -0.02459 0.09683 -0.02019 0.03757 -0.01502 0.01943 0.00939 -0.02775 0.00142 -0.04959 -0.04882 -0.03764 -0.05642 -0.01431 0.04201 0.04460 0.00056 -0.04723 0.04493 -0.20555 -0.13463 -0.03508 0.22359 -0.12259 -0.26034 -0.20426 0.80377 0.22326 0.41601 -0.61447 -0.50022 -0.79050 -0.06076 0.07056 -0.02658 0.01838 -0.00397 0.01168 0.00387 -0.00296 -0.00003 0.00009 0.00080 0.00018 0.00369 -0.01251 -0.00692 -0.00280 0.00896 -0.00717 0.02306 0.01543 -0.07749 -0.01842 -0.04261 -0.09285 -0.05386 -0.00291 -0.07115 0.08729 0.06811 0.04018 -0.01510 0.01306 0.00356 0.03434 0.10970 -0.04242 0.12941 -0.16618 -0.29378 0.13243 0.17662 -0.48848 0.21274 0.24213 0.92768 -0.73485 -1.12293 -0.55863 -0.09056 0.64295 -1.18036 0.45104 -0.36628 0.85278 0.08331 0.29617 -0.16563 -0.17302 -0.09138 0.04209 0.35604 -0.50546 -0.48203 -0.53062 -0.10239 0.08421 0.09987 0.10444 0.09389 0.24804 -0.34714 -0.41564 -0.03595 -0.18180 -1.03110 -0.54006 1.01913 0.70674 -1.29843 -0.27375 -0.53089 0.97291 1.54371 0.81578 0.16816 -0.40788 -0.07500 -0.07572 0.03931 -0.09132 -0.09856 0.00256 -0.00004 -0.00014 -0.00010 -0.00016 -0.00028 0.00741 0.00448 -0.00546 0.06688 -0.07442 0.06738 0.08574 -0.01456 0.00831 0.08538 -0.01354 0.17326 -0.11223 0.16182 0.03886 -0.00381 -0.02252 -0.00854 -0.02533 0.00849 -0.01553 -0.00828 -0.02426 -0.01433 -0.00188 -0.01359 -0.02084 -0.01404 0.00656 0.01454 -0.00861 0.04553 -0.04848 0.07245 0.07607 -0.10136 -0.07542 -0.04401 -0.02118 -0.02702 -0.05031 -0.05288 -0.02338 0.03541 0.05120 0.04654 0.02390 -0.01293 -0.14628 -0.03944 -0.05324 -0.00951 0.00912 -0.00835 0.00317 0.01214 -0.02703 0.07370 -0.08075 0.05094 0.04639 -0.03977 0.18444 0.02612 -0.44430 -0.27834 0.19808 0.80297 0.73493 0.52039 -0.71132 0.03906 0.06932 -0.04618 0.01350 0.00300 0.00997 0.00801 0.00233 0.00015 0.00080 -0.00019 0.00057 0.00347 -0.00068 -0.01077 0.00074 0.00298 0.00297 0.02949 0.03418 -0.00456 -0.01104 0.02353 0.00098 0.10897 -0.07392 0.11077 0.00702 0.01014 -0.02321 -0.00062 -0.04644 0.00727 0.01694 -0.00639 -0.02701 -0.02479 -0.07191 -0.10952 -0.12711 -0.15689 -0.00859 0.17868 0.04066 0.80504 -0.52458 0.93733 0.98396 -0.65716 -1.02288 -0.58638 0.06993 0.86019 -0.16924 -0.35146 -0.21784 0.06727 0.72484 -0.03001 -0.29832 -0.47714 -1.07429 -0.74835 -0.41004 -0.71624 -0.10756 0.24139 0.29963 0.08280 -0.49742 0.96810 -0.19223 -0.04247 0.22015 -0.99246 -0.75848 0.87911 0.80359 0.67654 -0.21857 -1.13798 -2.06100 -0.62957 1.20161 -0.10718 -0.34743 0.07356 -0.06191 -0.01869 -0.09040 -0.11478 -0.01476 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21759 0.77007 1.33394 1.31756 0.99748 0.50335 0.46569 0.20318 0.02250 0.02934 0.01846 1.21671 0.76585 1.26679 1.04783 1.33247 0.43851 0.24278 0.48469 0.02660 0.01928 0.02884 1.13254 0.85911 0.98171 0.85855 1.32605 1.09754 0.94758 0.39846 0.22318 0.31348 1.17468 0.81379 0.72355 0.87735 0.86035 0.82107 0.79413 0.16630 0.22140 0.18887 1.17465 0.81394 0.79817 0.27022 0.90092 0.86425 0.69223 -0.02980 0.02569 0.13535 1.17421 0.81431 0.72743 0.66995 0.95046 0.88998 0.88890 0.21580 0.14584 0.14548 1.17415 0.81428 0.72927 0.70715 0.90930 0.91578 0.93354 0.19110 0.18814 0.19299 0.50948 0.23584 0.50708 0.21588 0.51109 0.23764 0.50804 0.23898 0.50917 0.24484 0.50677 0.22232 0.4561 -3.6956 -2.0727 4.2616 -60.3775 -62.6118 -59.2400 -2.9396 -0.3752 -0.0730 0.3656 -1.8687 1.5032 -2.9396 -0.3752 -0.0730 74.0453 -9.8412 -21.8341 16.0422 -8.0444 -10.9173 21.9822 -6.4480 -11.4360 -1.1768 -681.6076 -501.1206 -413.3584 37.1471 27.3310 26.5813 41.5818 12.5529 42.9937 -198.4970 -186.8177 -154.9064 12.7259 12.0561 18.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.307538 0.000000 3.728091 3.059719 0.000000 2.066285 2.010662 2.465358 0.000000 2.888053 2.952238 1.249530 1.563886 0.000000 2.934397 2.902931 3.655615 1.531345 2.611643 0.000000 3.464194 4.375077 2.432199 2.619117 1.526078 3.059980 0.000000 3.941533 3.071598 3.727909 2.168218 2.886512 1.105807 3.351646 0.000000 3.088579 3.032278 4.535160 2.175757 3.555273 1.101182 4.091452 1.789439 0.000000 3.078291 3.908963 4.060364 2.183534 2.862561 1.103245 2.732033 1.800122 1.788125 0.000000 3.010478 4.740850 3.262800 2.789799 2.198416 3.081525 1.102083 3.661278 3.960978 2.485660 0.000000 4.217768 4.710765 3.017966 3.025245 2.162693 2.970265 1.107108 2.964599 4.046994 2.551837 1.787964 0.000000 4.197033 5.097862 2.563292 3.525486 2.147376 4.138071 1.100658 4.358411 5.171141 3.825858 1.803676 1.788607 0.000000 1.2999656 0.8973317 0.6681364 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= 84 84 84 84 84 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1378 NPrTT= 6463 LenC2= 1370 LenP2D= 5190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 5.31D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -257.505743736686 -257.085238573286 0.420505163400 -257.495513045274 -0.410274471988 -257.675449739756 -0.179936694482 -257.679668087694 -0.004218347938 -257.682028346124 -0.002360258430 -257.682108965468 -0.000080619344 -257.682165440342 -0.000056474874 -257.682174477042 -0.000009036700 -257.682174848219 -0.000000371177 -257.682174913446 -0.000000065227 -257.682174916297 -0.000000002851 -257.682174916342 -0.000000000045 -257.682174916348 -0.000000000006 -257.682174916350 -0.000000000002 -257.682174916 15 2.391014808338e+02 -1.112552636359e+03 3.548405461228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322059. IVT= 40920 IEndB= 40920 NGot= 2818572288 MDV= 2812157134 LenX= 2812157134 LenY= 2812149637 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.79435111e-01 -1.45395543e+00 -8.15450589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 8 6 6 6 6 1 1 1 1 1 1 -0.007989570 -0.009095017 0.025968606 -0.016721487 0.018666198 -0.003967950 0.005462597 0.027812856 0.007915764 0.000125478 -0.004333852 -0.020902684 0.017764692 -0.011918794 0.001218314 -0.000024403 -0.008382803 -0.005588643 -0.000048760 -0.001962032 0.000188255 0.001209398 0.004578695 -0.004768523 -0.003615589 0.001654173 0.001845156 0.003204864 -0.004306100 0.003498202 -0.001391992 -0.009650611 0.000429354 -0.000529610 -0.006636237 -0.007036656 0.002554382 0.003573526 0.001200805 0.027812856 0.009695693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -257.690143318999 -257.690513238111 -0.000369919112 -257.690514993451 -0.000001755340 -257.690515657363 -0.000000663911 -257.690515760348 -0.000000102985 -257.690515765526 -0.000000005178 -257.690515767122 -0.000000001596 -257.690515767135 -0.000000000013 -257.690515767135 0.000000000000 -257.690515767138 -0.000000000002 -257.690515767 10 2.387258409430e+02 -1.101910921071e+03 3.497549412958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322059. IVT= 40920 IEndB= 40920 NGot= 2818572288 MDV= 2812157134 LenX= 2812157134 LenY= 2812149637 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= 3570 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 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 -18.789665 -10.035446 -10.028876 -9.933613 -9.924638 -0.988889 -0.805966 -0.737240 -0.713683 -0.684117 -0.602890 -0.488255 -0.447734 -0.442187 -0.427301 -0.403987 -0.382530 -0.378225 -0.358373 -0.348318 -0.332317 -0.278153 -0.267509 -0.256258 -0.249659 -0.231382 -0.122682 -0.082933 -0.048296 0.022570 0.032262 0.036703 0.061021 0.066478 0.072298 0.092848 0.098851 0.113699 0.118422 0.135714 0.140707 0.173937 0.177901 0.193150 0.234534 0.246733 0.266282 0.276203 0.309703 0.341315 0.352735 0.361652 0.385489 0.391502 0.405262 0.414385 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57.382789 57.383310 105.845693 2.387258409430D+02 PT386.400S 2017-07-11T21:52:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O C C C C H H H H H H 0.120838 0.129641 -0.138196 -0.641491 0.354386 -0.622359 -0.755710 0.254682 0.277042 0.251276 0.252985 0.245993 0.270912 0.00000 -0.98889 -0.80597 -0.73724 -0.71368 -0.68412 -0.60289 -0.48826 -0.44773 -0.44219 -0.42730 -0.40399 -0.38253 -0.37822 -0.35837 -0.34832 -0.33232 -0.27815 -0.26751 -0.25626 -0.24966 -0.23138 -0.12268 -0.08293 -0.04830 0.02257 0.03226 0.03670 0.06102 0.06648 0.07230 0.09285 0.09885 0.11370 0.11842 0.13571 0.14071 0.17394 0.17790 0.19315 0.23453 0.24673 0.26628 0.27620 0.30970 0.34131 0.35274 0.36165 0.38549 0.39150 0.40526 0.41438 0.43827 0.45323 0.48125 0.48489 0.49224 0.50274 0.57994 0.64809 0.72188 0.75246 0.83035 0.86021 0.90143 0.95264 1.04141 1.06613 1.06826 1.08899 1.11821 1.23640 1.60973 6.38957 6.94218 22.34803 22.49850 22.57592 22.58975 41.49711 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 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 -18.78967 -10.03545 -10.02888 -9.93361 -9.92464 -0.98889 -0.80597 -0.73724 -0.71368 -0.68412 -0.60289 -0.48826 -0.44773 -0.44219 -0.42730 -0.40399 -0.38253 -0.37822 -0.35837 -0.34832 -0.33232 -0.27815 -0.26751 -0.25626 -0.24966 -0.23138 -0.12268 -0.08293 -0.04830 0.02257 0.03226 0.03670 0.06102 0.06648 0.07230 0.09285 0.09885 0.11370 0.11842 0.13571 0.14071 0.17394 0.17790 0.19315 0.23453 0.24673 0.26628 0.27620 0.30970 0.34131 0.35274 0.36165 0.38549 0.39150 0.40526 0.41438 0.43827 0.45323 0.48125 0.48489 0.49224 0.50274 0.57994 0.64809 0.72188 0.75246 0.83035 0.86021 0.90143 0.95264 1.04141 1.06613 1.06826 1.08899 1.11821 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-0.14129 0.14313 0.17102 -0.22282 -1.33180 0.65059 0.85177 0.53692 -0.07305 -0.69652 2.18986 0.02426 1.33931 -0.11580 -0.31091 -0.13181 -0.05430 -0.02327 -0.03386 -0.13222 -0.01353 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21891 0.76549 1.34316 1.28836 0.99968 0.53755 0.47557 0.24487 0.02274 0.02870 0.01817 1.21754 0.76584 1.21366 1.06733 1.35542 0.40829 0.27321 0.51820 0.02722 0.01944 0.02723 1.13259 0.85907 0.98472 0.86613 1.32216 1.09962 0.93208 0.40372 0.21412 0.33200 1.17489 0.81374 0.73166 0.88014 0.83568 0.79201 0.75613 0.16851 0.21872 0.19538 1.17473 0.81394 0.79900 0.30507 0.88582 0.87922 0.65887 -0.02114 0.00076 0.15274 1.17424 0.81433 0.72858 0.68543 0.94851 0.88817 0.87916 0.21146 0.14762 0.13622 1.17419 0.81432 0.72758 0.71485 0.90684 0.90104 0.93072 0.19972 0.17794 0.20359 0.50432 0.23966 0.50464 0.21784 0.50799 0.23905 0.50428 0.23829 0.50192 0.24744 0.50376 0.22765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O C C C C H H H H H H 0.056804 0.106623 -0.146217 -0.566860 0.350998 -0.613714 -0.750781 0.256014 0.277516 0.252961 0.257424 0.250643 0.268589 0.00000 2.55106500e-01 -1.44950719e+00 -7.87800841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6484 -3.6843 -2.0024 4.2431 -60.2592 -63.3140 -59.4806 -3.6064 1.0163 1.5724 0.7587 -2.2960 1.5373 -3.6064 1.0163 1.5724 75.1989 -7.6533 -28.0969 15.6118 -6.5658 -11.4584 23.9446 -4.8526 -10.6712 0.1767 -718.9325 -543.0378 -416.1115 41.1786 38.7227 33.7389 58.7927 22.9474 52.4553 -208.7171 -195.5959 -160.6000 21.2989 13.3731 23.3452 0 -257.6905158 3.606E-9 1.3E-4 0.5641006,-1.7070388,1.1429382,-2.6812852,0.7555649,1.1690112 C01 [X(C4H6Br2O1)] 0.2551065 -1.4495072 -0.7878008 @ 0.000054698 0.000129443 -0.000181716 -0.000083214 0.000149217 -0.000017079 -0.000077019 -0.000218793 0.000006325 0.000159146 -0.000543388 0.000135174 0.000120886 0.000342649 0.000034382 -0.000069551 0.000093253 -0.000120007 -0.000071022 0.000054709 -0.000030678 -0.000004139 0.000042048 0.000063750 0.000000812 0.000028816 0.000042053 0.000020547 -0.000001055 0.000028330 -0.000021014 -0.000026583 0.000002977 -0.000026149 -0.000015403 0.000016656 -0.000003982 -0.000034913 0.000019831 223.85019999999997 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000137665 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.85019999999997 0 1 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17874.inp" -scrdir="/scratch/" chk=000137665-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 000137665 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 16 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (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| 0.000370 0.000125 0.023153 0.008462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.327991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 255.7396056784 84 182 84 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 3.307539 0.000000 3.728092 3.059719 0.000000 2.066285 2.010662 2.465359 0.000000 2.888053 2.952238 1.249529 1.563886 0.000000 2.934398 2.902932 3.655615 1.531345 2.611644 0.000000 3.464194 4.375077 2.432199 2.619117 1.526078 3.059980 0.000000 3.941533 3.071597 3.727909 2.168218 2.886512 1.105808 3.351646 0.000000 3.088579 3.032278 4.535160 2.175757 3.555273 1.101182 4.091453 1.789439 0.000000 3.078291 3.908963 4.060364 2.183534 2.862561 1.103244 2.732033 1.800122 1.788125 0.000000 3.010478 4.740850 3.262800 2.789799 2.198416 3.081525 1.102083 3.661278 3.960978 2.485660 0.000000 4.217768 4.710765 3.017966 3.025246 2.162693 2.970265 1.107108 2.964599 4.046994 2.551838 1.787964 0.000000 4.197034 5.097862 2.563291 3.525487 2.147376 4.138071 1.100658 4.358411 5.171141 3.825859 1.803676 1.788608 0.000000 C4H6Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:7,6,5,4,1,2,3/E:(5,6)/CRV:3.3,7.1/rA:13BrBrO1CC3CCHHHHHH/rB:;;s1s2;s3s4;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 1.2999654 0.8973313 0.6681361 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= 1378 NPrTT= 6463 LenC2= 1370 LenP2D= 5190. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 5.31D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -257.521006822083 -257.066941646200 0.454065175883 -257.503742662207 -0.436801016007 -257.680689006011 -0.176946343804 -257.686817847436 -0.006128841425 -257.689981760926 -0.003163913490 -257.690307940646 -0.000326179720 -257.690515970015 -0.000208029369 -257.690520624306 -0.000004654290 -257.690521780757 -0.000001156451 -257.690521863763 -0.000000083005 -257.690521865585 -0.000000001823 -257.690521865705 -0.000000000120 -257.690521865714 -0.000000000009 -257.690521865710 0.000000000004 -257.690521866 15 2.387257761389e+02 -1.101910879985e+03 3.497549763022e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322027. IVT= 40888 IEndB= 40888 NGot= 939524096 MDV= 933108974 LenX= 933108974 LenY= 933101477 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523878 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7292688. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.59D-15 2.38D-09 XBig12= 1.66D+02 5.36D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.59D-15 2.38D-09 XBig12= 4.39D+01 1.50D+00. 39 vectors produced by pass 2 Test12= 3.59D-15 2.38D-09 XBig12= 2.90D-01 8.25D-02. 39 vectors produced by pass 3 Test12= 3.59D-15 2.38D-09 XBig12= 1.59D-04 2.42D-03. 26 vectors produced by pass 4 Test12= 3.59D-15 2.38D-09 XBig12= 1.73D-08 2.01D-05. 3 vectors produced by pass 5 Test12= 3.59D-15 2.38D-09 XBig12= 1.60D-12 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.641 3.634 77.076 -3.644 3.018 62.234 177.292 25.488 131.062 -15.236 4.107 104.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.400S 2017-07-11T21:53:27.000+02:00 -18.78966 -10.03545 -10.02888 -9.93361 -9.92463 -0.98889 -0.80597 -0.73724 -0.71368 -0.68411 -0.60289 -0.48825 -0.44773 -0.44219 -0.42730 -0.40398 -0.38253 -0.37822 -0.35837 -0.34832 -0.33232 -0.27815 -0.26751 -0.25627 -0.24966 -0.23138 -0.12268 -0.08293 -0.04830 0.02257 0.03226 0.03669 0.06102 0.06648 0.07229 0.09285 0.09884 0.11370 0.11843 0.13572 0.14071 0.17394 0.17790 0.19315 0.23454 0.24673 0.26629 0.27620 0.30970 0.34132 0.35274 0.36165 0.38549 0.39152 0.40525 0.41435 0.43823 0.45324 0.48121 0.48481 0.49221 0.50274 0.57992 0.64808 0.72188 0.75246 0.83033 0.86021 0.90144 0.95263 1.04140 1.06613 1.06825 1.08899 1.11821 1.23640 1.60972 6.38957 6.94218 22.34803 22.49850 22.57592 22.58975 41.49711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O C C C C H H H H H H 0.056845 0.106673 -0.146207 -0.566996 0.350987 -0.613681 -0.750740 0.256012 0.277519 0.252960 0.257417 0.250639 0.268572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br O C C C C 0.056845 0.106673 -0.146207 -0.566996 0.350987 0.172810 0.025888 0.00000 -8.65545958e-01 3.56438008e-01 1.38209118e+00 9.56406781e+01 3.63380906e+00 7.70755332e+01 -3.64388146e+00 3.01780408e+00 6.22338494e+01 -10.5921 -2.7465 -0.0002 0.0002 0.0003 9.4831 53.2155 115.1434 149.0133 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 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 53.1782 115.1273 149.0117 150.9313 201.1587 257.9067 281.8197 306.7770 314.8472 405.6353 527.4592 559.8064 631.4691 752.7970 950.0239 1005.8024 1054.8183 1075.3006 1087.4320 1189.3153 1371.0698 1395.8144 1437.0639 1450.7340 1460.1142 1468.5873 1639.4993 2992.1926 2995.2401 3086.8437 3092.6153 3119.1772 3131.4571 5.4619 1.2375 4.3558 6.5904 7.3434 3.1954 1.7166 2.7545 1.8088 5.2912 3.8088 3.3869 3.5373 3.4821 1.9705 1.7137 1.8288 1.9642 2.5735 3.3074 1.2081 1.1779 1.0515 1.0530 1.0509 1.0491 10.1636 1.0387 1.0367 1.0934 1.0986 1.0996 1.1016 0.0091 0.0097 0.0570 0.0885 0.1751 0.1252 0.0803 0.1527 0.1056 0.5129 0.6243 0.6254 0.8310 1.1627 1.0478 1.0214 1.1989 1.3381 1.7930 2.7563 1.3380 1.3522 1.2794 1.3058 1.3201 1.3331 16.0961 5.4791 5.4796 6.1382 6.1909 6.3035 6.3646 4.2592 0.5818 0.7684 0.9366 0.2805 3.2187 1.1482 4.5782 2.0420 25.0065 31.3705 19.5236 58.4900 6.4731 18.9324 12.3101 36.9218 70.1653 28.8848 40.1599 41.0248 26.0930 31.3849 3.7494 10.9444 16.3089 100.2720 0.3118 7.4831 6.1541 8.2430 6.4254 5.9794 35 35 8 6 6 6 6 1 1 1 1 1 1 0.00 0.01 -0.04 0.02 0.03 0.05 -0.22 -0.25 -0.27 0.00 -0.01 0.02 -0.02 -0.04 -0.01 -0.03 -0.06 0.02 0.17 0.16 0.23 -0.05 -0.06 0.06 -0.01 -0.07 -0.01 -0.04 -0.10 0.01 0.05 0.26 0.18 0.36 -0.06 0.32 0.23 0.35 0.39 0.01 -0.03 0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 -0.02 0.01 -0.01 0.02 0.03 0.00 -0.03 0.01 -0.01 0.03 0.05 -0.01 -0.07 0.04 -0.01 0.00 0.02 -0.01 -0.05 -0.03 -0.03 -0.14 0.07 -0.54 -0.12 -0.43 0.32 0.33 0.45 0.22 -0.10 0.07 0.00 0.11 0.03 0.02 -0.04 -0.08 -0.03 0.06 -0.05 0.01 -0.01 -0.09 -0.02 0.09 -0.10 0.01 -0.10 -0.21 -0.08 0.09 -0.11 0.02 0.10 -0.11 -0.03 0.09 -0.11 0.03 -0.15 -0.29 -0.52 -0.32 -0.54 0.17 0.09 0.04 0.07 0.12 0.10 -0.02 -0.04 -0.13 0.02 -0.22 0.05 -0.06 0.02 0.08 0.04 -0.11 0.03 0.01 0.07 0.16 0.04 -0.19 -0.13 0.04 0.06 0.21 -0.04 0.13 0.20 0.09 0.07 0.14 0.06 -0.20 -0.23 -0.33 -0.36 -0.44 0.26 -0.08 0.09 0.20 0.09 0.08 0.01 -0.11 0.05 -0.06 0.13 -0.32 0.03 0.00 -0.04 0.20 0.04 -0.11 0.08 -0.03 -0.21 0.20 0.00 -0.03 -0.18 0.05 -0.34 0.33 -0.17 -0.30 0.08 -0.02 -0.12 0.18 -0.06 0.00 -0.28 -0.16 0.02 -0.18 0.16 -0.07 -0.30 0.03 0.03 0.06 0.05 -0.03 -0.02 -0.08 0.10 -0.05 -0.02 0.02 -0.06 -0.03 0.07 -0.03 -0.22 -0.21 -0.06 -0.05 0.06 -0.04 -0.14 -0.44 0.24 -0.51 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