Gaussian 09 GINC-KIMIK2077 CBGUSER 000270812 EM64L-G09RevD.01 16-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 159.94559999999996 0 1 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18343.inp" -scrdir="/scratch/" chk=000270812.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 4 15 6 16 5 6 8 7 9 10 11 12 13 14 1.9694 1.4316 0.9783 1.4295 0.9795 1.5346 1.5453 1.1153 1.5177 1.1143 1.1094 1.1046 1.1059 1.1061 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 2 2 5 5 6 4 4 4 7 7 9 3 3 3 4 4 11 1 1 1 5 5 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 16 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 111.4643 110.5163 111.6949 108.3667 102.1349 111.7507 111.7352 110.7252 110.7335 108.889 110.4233 111.0832 110.8339 104.7081 109.7978 110.7341 103.1661 110.8641 112.8802 109.1603 110.7412 106.9842 106.5685 111.7507 112.3172 108.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 8 4 4 4 9 9 9 10 10 10 2 2 2 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 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 6 8 4 11 12 7 9 10 7 9 10 7 9 10 3 11 12 3 11 12 3 11 12 1 13 14 1 13 14 1 13 14 -50.1703 73.3556 -169.7215 -72.6911 50.0613 166.7387 -63.5502 174.0348 59.594 174.8594 52.4445 -61.9963 50.163 -72.2519 173.3072 166.3322 43.6567 -79.1692 -70.1755 167.149 44.3232 55.0818 -67.5937 169.5804 175.1693 56.0006 -65.8145 -63.7044 177.1269 55.3118 52.2628 -66.9059 171.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 1770 NPrTT= 8544 LenC2= 1751 LenP2D= 6507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.52D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00311 0.00490 0.00551 0.01302 0.03727 0.04203 0.04582 0.04720 0.05136 0.05300 0.05681 0.06050 0.07576 0.08149 0.11979 0.12065 0.14062 0.14278 0.15953 0.16125 0.16667 0.17389 0.17596 0.20155 0.22032 0.22299 0.22721 0.27970 0.29064 0.30980 0.32050 0.32091 0.32699 0.32982 0.33094 0.33246 0.33484 0.39864 0.43353 0.51511 0.51725 RFO step: Lambda=-4.75720131D-07. 1 2 3 0.00199302 0.00000505 0.00000000 0.00000511 0.00000189 0.00000189 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.84752 2.79522 1.87522 2.77805 1.87152 2.91929 2.92395 2.09188 2.88909 2.08900 2.09500 2.09517 2.08862 2.07849 2.08070 1.89491 1.90534 1.95249 1.91653 1.79727 1.95645 1.92612 1.90828 1.94015 1.89716 1.90529 1.93057 1.92086 1.86815 1.95927 1.95411 1.82335 1.89890 1.92705 1.89966 1.93729 1.83280 1.82245 1.96673 1.96701 1.92755 -1.02585 1.15805 -3.09410 -1.26252 0.87928 2.93226 -1.14988 3.00440 0.97232 2.97166 0.84276 -1.18932 0.84011 -1.28879 2.96231 3.00417 0.83149 -1.25220 -1.09740 3.01311 0.92943 1.04430 -1.12838 3.07112 3.05916 1.00907 -1.18681 -1.11466 3.11843 0.92255 0.94608 -1.10401 2.98329 -0.00017 -0.00014 -0.00003 -0.00017 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00006 0.00002 0.00003 0.00004 0.00007 0.00004 -0.00003 0.00008 0.00001 -0.00006 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00006 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00006 -0.00001 -0.00006 0.00003 -0.00028 0.00000 -0.00030 -0.00016 -0.00028 -0.00004 -0.00009 -0.00002 0.00025 0.00009 0.00001 0.00002 0.00013 0.00006 0.00006 0.00081 0.00041 -0.00020 0.00069 -0.00003 0.00005 -0.00025 -0.00027 0.00021 0.00012 -0.00006 0.00006 0.00041 -0.00078 0.00044 0.00021 -0.00030 0.00000 -0.00006 -0.00032 0.00037 0.00060 0.00044 -0.00044 -0.00006 -0.00081 -0.00378 -0.00335 -0.00337 -0.00054 -0.00007 -0.00053 0.00225 0.00197 0.00286 0.00145 0.00117 0.00207 0.00193 0.00165 0.00255 -0.00104 -0.00161 -0.00118 -0.00075 -0.00132 -0.00089 -0.00122 -0.00179 -0.00135 0.00015 -0.00058 0.00090 0.00047 -0.00025 0.00123 -0.00019 -0.00092 0.00056 -0.00116 -0.00040 0.00008 -0.00041 0.00008 -0.00008 -0.00012 0.00005 -0.00033 0.00013 0.00005 0.00016 0.00000 0.00005 0.00008 -0.00006 0.00021 -0.00004 0.00006 0.00049 -0.00034 0.00010 -0.00021 -0.00001 0.00017 0.00016 -0.00015 -0.00028 0.00013 -0.00037 0.00026 0.00030 -0.00032 0.00008 0.00009 0.00007 0.00041 0.00041 -0.00025 -0.00040 -0.00013 -0.00349 -0.00392 -0.00388 0.00046 -0.00004 0.00037 0.00062 0.00070 0.00036 0.00083 0.00091 0.00057 0.00126 0.00134 0.00101 0.00227 0.00242 0.00246 0.00201 0.00217 0.00221 0.00176 0.00192 0.00196 0.00021 -0.00019 0.00051 0.00031 -0.00008 0.00062 0.00021 -0.00019 0.00051 -0.00144 -0.00039 -0.00022 -0.00057 -0.00019 -0.00012 -0.00022 0.00002 -0.00008 0.00022 0.00006 0.00019 0.00013 0.00011 0.00014 0.00075 0.00062 -0.00025 0.00075 0.00046 -0.00029 -0.00014 -0.00048 0.00020 0.00029 0.00010 -0.00010 0.00013 -0.00065 0.00008 0.00046 0.00000 -0.00032 0.00002 -0.00024 0.00043 0.00101 0.00085 -0.00068 -0.00045 -0.00093 -0.00728 -0.00727 -0.00726 -0.00008 -0.00010 -0.00015 0.00287 0.00267 0.00323 0.00228 0.00208 0.00264 0.00320 0.00300 0.00356 0.00123 0.00081 0.00129 0.00126 0.00085 0.00132 0.00054 0.00013 0.00061 0.00036 -0.00077 0.00142 0.00079 -0.00034 0.00185 0.00001 -0.00111 0.00107 3.84607 2.79483 1.87500 2.77749 1.87132 2.91917 2.92373 2.09190 2.88901 2.08922 2.09506 2.09536 2.08875 2.07861 2.08084 1.89566 1.90597 1.95225 1.91728 1.79773 1.95616 1.92598 1.90780 1.94035 1.89744 1.90539 1.93047 1.92099 1.86750 1.95934 1.95457 1.82335 1.89858 1.92707 1.89942 1.93772 1.83382 1.82330 1.96604 1.96656 1.92662 -1.03312 1.15078 -3.10135 -1.26260 0.87918 2.93211 -1.14701 3.00707 0.97555 2.97394 0.84484 -1.18668 0.84331 -1.28579 2.96587 3.00539 0.83230 -1.25091 -1.09613 3.01396 0.93075 1.04484 -1.12825 3.07172 3.05952 1.00830 -1.18540 -1.11388 3.11810 0.92440 0.94609 -1.10513 2.98436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000046 0.007387 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088408e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 4 15 6 16 5 6 8 7 9 10 11 12 13 14 2.036 1.4792 0.9923 1.4701 0.9904 1.5448 1.5473 1.107 1.5288 1.1055 1.1086 1.1087 1.1053 1.0999 1.1011 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 6 2 2 2 5 5 6 4 4 4 7 7 9 3 3 3 4 4 11 1 1 1 5 5 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 16 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 108.5705 109.1682 111.8697 109.8088 102.9761 112.0964 110.3587 109.3366 111.1621 108.699 109.1651 110.6135 110.0574 107.037 112.2578 111.9622 104.4702 108.7988 110.4116 108.8425 110.9985 105.0119 104.4186 112.6851 112.7013 110.4405 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 15 15 15 16 16 16 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 8 4 4 4 9 9 9 10 10 2 2 2 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 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 8 4 11 12 7 9 10 7 9 10 7 9 10 3 11 12 3 11 12 3 11 12 1 13 14 1 13 14 1 13 -58.7767 66.3514 -177.2787 -72.337 50.3792 168.0062 -65.8832 172.1396 55.71 170.2638 48.2866 -68.1431 48.1347 -73.8424 169.7279 172.1261 47.6408 -71.7456 -62.8762 172.6385 53.2521 59.8338 -64.6515 175.9621 175.2771 57.8156 -67.9994 -63.8653 178.6732 52.8582 54.2062 -63.2553 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.753375 0.000000 5.731523 3.655105 0.000000 4.281196 1.431603 2.434726 0.000000 2.880811 2.455326 3.048055 1.534572 0.000000 5.426166 2.414857 1.429534 1.545287 2.549573 0.000000 1.969404 2.977892 4.368264 2.511454 1.517707 3.889250 0.000000 4.611417 1.991179 2.677253 1.115347 2.206029 2.202675 2.716389 0.000000 3.101626 3.398408 2.668576 2.168843 1.114344 2.723546 2.182191 2.616787 0.000000 2.990035 2.730817 3.504481 2.184898 1.109385 2.821580 2.175278 3.121667 1.760752 0.000000 6.369066 2.567731 2.093273 2.196341 3.500343 1.104602 4.698571 2.603363 3.787184 3.759762 0.000000 5.449185 2.872449 1.996662 2.222538 2.731900 1.105860 4.196051 3.135854 2.887339 2.561832 1.801366 0.000000 2.524820 2.644391 4.981577 2.751631 2.184294 4.223473 1.106122 2.982491 3.113200 2.585990 4.854410 4.525042 0.000000 2.517198 3.454605 4.479285 2.837665 2.189446 4.230548 1.103673 2.593130 2.525842 3.105732 4.976384 4.756846 1.789971 0.000000 4.701996 0.978254 4.056135 2.007832 2.598796 2.719773 3.199500 2.840450 3.602121 2.456574 2.943778 2.791679 2.786478 3.925408 0.000000 6.164118 3.908215 0.979498 2.726621 3.547456 1.996114 4.662793 2.562980 3.190372 4.202783 2.318276 2.832570 5.254240 4.555183 4.497369 0.000000 3.7809835 0.5728025 0.5167767 -9.91518 -0.96127 -0.94774 -0.76863 -0.71184 -0.65466 -0.58517 -0.56249 -0.47032 -0.46038 -0.44282 -0.41484 -0.40870 -0.36442 -0.35802 -0.33872 -0.32251 -0.30166 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-0.00415 -0.01827 0.00058 0.00033 0.00080 0.00008 -0.00025 0.00013 0.00801 -0.01024 -0.00612 0.02174 -0.02277 0.04484 -0.06006 0.00980 -0.11482 -0.00535 -0.05658 -0.00315 -0.02679 -0.02124 0.04500 -0.05274 -0.08048 -0.08749 -0.01646 0.02188 -0.00555 -0.03309 -0.08510 0.69906 -0.45632 0.38585 0.37900 -0.46761 -0.75015 -0.58862 -0.12063 -0.02723 0.34465 0.36009 -0.36404 0.55426 -0.16938 0.07596 0.29570 -0.38813 0.13461 -0.06962 0.05483 0.06879 0.42789 -0.19347 -0.05637 -0.01419 0.00327 0.63138 -0.02609 -0.12556 0.16394 0.07206 0.02525 0.07376 0.06981 -0.06656 0.20973 0.40206 1.12697 -1.05840 -1.13075 -0.49101 0.71516 0.20896 -0.64271 0.26062 -0.24560 0.00112 0.15399 0.04145 0.39467 -0.02965 0.03133 -0.49547 0.00662 -0.01820 0.01627 -0.02427 0.00533 -0.02593 -0.00419 -0.00005 0.00019 -0.00017 0.00003 -0.00007 0.00007 0.06806 0.11696 -0.00967 0.04877 -0.09159 -0.10605 0.02770 0.18562 -0.04228 -0.02798 0.01080 -0.05471 -0.03899 0.00714 0.00487 -0.00346 0.12375 -0.08121 0.03938 0.00297 0.00665 -0.00850 0.00732 -0.09365 -0.06518 0.05068 -0.00039 -0.06148 0.05785 -0.06921 0.02483 0.04410 -0.01522 0.03986 -0.02649 -0.01582 0.00712 -0.05285 -0.06214 0.02675 -0.06102 -0.00552 0.04084 -0.03209 -0.03687 -0.02995 -0.05793 0.07594 -0.02935 -0.04459 -0.06700 -0.04019 -0.00465 0.02203 -0.00299 -0.29375 -0.37942 -0.02340 -0.04830 -0.20379 0.04203 0.40287 -0.12958 -0.23827 0.92432 -0.17849 -0.23004 -0.50400 0.44662 -0.07287 0.10408 -0.20243 -0.18470 0.19551 -0.38044 -0.34428 0.00108 0.00608 -0.00136 0.00311 -0.00835 -0.01312 0.01387 0.00025 0.00078 -0.00026 0.00090 0.00019 -0.00001 0.00449 0.00879 -0.00444 0.01765 -0.03480 -0.05093 0.01591 0.12436 -0.03018 -0.01389 0.01644 -0.04443 -0.06192 0.00566 -0.00090 -0.01672 0.08590 -0.06997 0.03250 0.01219 0.00288 -0.04291 0.02399 -0.62514 -0.56087 0.45878 0.11770 -0.55847 0.55841 -0.49101 -0.12515 0.77030 0.16264 0.23753 -0.17178 -0.52500 0.10103 -0.46894 -0.02444 -0.27783 -0.39233 0.17588 0.00360 -0.22021 -0.33169 -0.13630 0.22710 0.11083 -0.04617 -0.05142 -0.17019 -0.00621 0.00286 0.03443 -0.06948 -0.02044 0.02317 0.03289 0.29109 0.34605 -1.27455 -1.18102 -0.30334 0.47272 -0.95128 -0.05522 -0.25375 0.11816 -0.30762 0.13153 0.32875 0.11735 -0.27857 0.09873 0.01090 0.33675 -0.08460 -0.01253 0.01433 0.03427 -0.00581 -0.04062 -0.00169 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21200 0.76935 1.04885 1.25491 1.36106 0.27183 0.45901 0.55548 0.02823 0.02437 0.02715 1.13228 0.85955 0.94276 0.89244 1.31606 1.13064 1.01981 0.51086 0.40093 0.22285 1.13229 0.85956 0.94413 0.89028 1.28614 1.14249 1.03336 0.47990 0.40734 0.24654 1.17447 0.81409 0.75082 0.51410 0.89697 0.79690 0.85236 0.03526 0.07813 0.17229 1.17427 0.81422 0.72716 0.60383 0.85109 0.90438 0.92146 0.02787 0.14730 0.18338 1.17441 0.81419 0.74779 0.61999 0.91444 0.85693 0.82356 0.17124 0.14533 0.11871 1.17440 0.81416 0.72380 0.81740 0.75664 0.89393 0.96028 0.09144 0.17575 0.28309 0.51418 0.27048 0.50325 0.23718 0.50933 0.26613 0.51506 0.25813 0.51555 0.27554 0.50731 0.20342 0.51025 0.21134 0.49285 0.17158 0.49365 0.16450 2.0786 0.9566 -0.3059 2.3085 -59.6945 -61.4683 -46.0991 -0.0681 3.9173 1.7598 -3.9405 -5.7143 9.6548 -0.0681 3.9173 1.7598 140.7757 44.3657 -17.3017 18.4187 22.1358 -0.4768 42.6654 15.2988 -4.4832 0.2904 -1691.2178 -342.4644 -154.6839 -0.1787 147.0590 -11.5665 48.5165 114.2714 30.3576 -349.3498 -297.8460 -73.9707 11.9429 36.9453 -20.6020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.881100 0.000000 5.759444 3.785083 0.000000 4.367754 1.479169 2.505671 0.000000 2.951878 2.505349 3.055256 1.544824 0.000000 5.510930 2.476537 1.470083 1.547286 2.564929 0.000000 2.036018 3.054213 4.378059 2.535564 1.528841 3.910635 0.000000 4.664004 2.036828 2.760071 1.106974 2.191286 2.180312 2.700822 0.000000 3.156090 3.439775 2.621138 2.168752 1.105450 2.703821 2.179308 2.605166 0.000000 3.056887 2.722437 3.535204 2.177158 1.108626 2.870233 2.174624 3.094243 1.780227 0.000000 6.451745 2.618782 2.146986 2.174620 3.508396 1.108716 4.704337 2.532162 3.756871 3.814953 0.000000 5.574183 2.833908 2.048105 2.192838 2.768961 1.105252 4.238718 3.099899 2.927400 2.634474 1.800658 0.000000 2.552495 2.747581 5.042008 2.802071 2.200945 4.288692 1.099892 2.992652 3.112199 2.570448 4.916348 4.581187 0.000000 2.544429 3.571656 4.483701 2.884144 2.202040 4.242541 1.101058 2.614088 2.514481 3.106909 4.962225 4.792634 1.807753 0.000000 4.927409 0.992324 4.082958 2.026712 2.676187 2.699206 3.374027 2.872714 3.637966 2.469998 2.927206 2.649754 3.028039 4.118192 0.000000 6.142596 4.059362 0.990365 2.789901 3.523575 2.024363 4.629794 2.642379 3.099619 4.210149 2.364175 2.875722 5.287794 4.509446 4.555169 0.000000 3.5116076 0.5589916 0.5001527 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= 89 89 89 89 89 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1770 NPrTT= 8544 LenC2= 1750 LenP2D= 6491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.82D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.081408157839 -321.106041132591 -0.024632974753 -321.237568088477 -0.131526955886 -321.239442879590 -0.001874791113 -321.241292250577 -0.001849370987 -321.241361309857 -0.000069059280 -321.241366196830 -0.000004886972 -321.241366241995 -0.000000045165 -321.241366256596 -0.000000014601 -321.241366256947 -0.000000000351 -321.241366257100 -0.000000000153 -321.241366257104 -0.000000000004 -321.241366257 12 3.111553742605e+02 -1.341509836671e+03 4.116884539654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976818. IVT= 43413 IEndB= 43413 NGot= 402653184 MDV= 394587757 LenX= 394587757 LenY= 394579395 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.17776637e-01 3.76363620e-01 -1.20355382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016116288 -0.007166060 0.000145461 -0.001964072 0.030512045 -0.008188507 0.005622223 -0.025243653 0.013545419 0.007205757 -0.007857283 -0.000744177 0.004343476 -0.012439461 0.006558593 -0.001593671 0.001974447 -0.000995522 0.007876724 0.013994070 0.002164094 0.000218707 -0.007696194 -0.001942052 -0.000876641 0.004984074 -0.000646170 0.000596061 0.003558445 -0.001530564 -0.001304475 0.005978720 -0.003141556 -0.003500354 0.005536140 -0.002733051 -0.000630240 -0.003237682 0.000769687 -0.000339184 -0.001884732 -0.000556048 -0.002975366 -0.004395608 -0.009317496 0.003437342 0.003382733 0.006611891 0.030512045 0.008121083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -321.247341630233 -321.247376115190 -0.000034484957 -321.247375627387 0.000000487804 -321.247376674943 -0.000001047556 -321.247376688225 -0.000000013282 -321.247376690275 -0.000000002050 -321.247376690347 -0.000000000072 -321.247376690356 -0.000000000009 -321.247376690360 -0.000000000004 -321.247376690 9 3.108786473262e+02 -1.332524027140e+03 4.073585396261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976818. IVT= 43413 IEndB= 43413 NGot= 402653184 MDV= 394587757 LenX= 394587757 LenY= 394579395 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= 4005 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 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 -18.777908 -18.777221 -9.971064 -9.959468 -9.954271 -9.917329 -0.949349 -0.938388 -0.758674 -0.712477 -0.657918 -0.583894 -0.558712 -0.467068 -0.456939 -0.442127 -0.414937 -0.401546 -0.363121 -0.354814 -0.334634 -0.322247 -0.311310 -0.282189 -0.255137 -0.241649 -0.238870 -0.224513 -0.054411 0.007209 0.030660 0.041264 0.044950 0.062304 0.090885 0.097821 0.117175 0.131392 0.139731 0.147998 0.159825 0.161125 0.176365 0.204236 0.207808 0.236849 0.260054 0.283107 0.292652 0.318481 0.332435 0.352116 0.355717 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-0.37975 -0.06105 0.01097 0.09500 0.01750 0.01404 -0.00966 0.00311 0.00023 0.00116 0.00050 0.00003 -0.00024 0.00049 0.00384 0.00057 -0.00465 0.00507 -0.01130 -0.00342 -0.01101 0.02382 -0.02593 -0.00589 -0.03847 -0.01591 0.06350 -0.02313 0.07559 0.04942 0.00053 -0.13260 -0.01269 0.00099 0.02106 -0.06118 -0.13555 -0.00458 -0.03290 -0.09741 0.15785 0.35432 -0.08624 0.29353 0.04701 0.41428 -0.79130 -0.02708 -0.27711 -1.23505 -0.48439 0.84673 -0.41641 -0.32848 -1.25031 0.98995 0.39434 0.48391 -0.88093 0.55805 0.32862 0.70787 0.16466 -0.74779 0.55449 -0.89210 -0.03829 0.34882 0.09099 -0.19765 -0.50521 0.19771 -0.20919 -0.28363 -0.13158 0.11125 -0.40305 0.26601 -0.81446 -0.05230 -1.53575 -0.59923 -0.88498 -0.52691 0.62346 -1.72764 0.37598 1.16937 0.40320 0.57628 -0.16755 0.34593 -0.21972 -0.07920 -0.12063 0.09190 0.03759 -0.02210 -0.04378 0.00020 -0.00004 0.00004 -0.00018 0.00003 -0.00018 0.10227 -0.08852 -0.03286 0.06677 -0.03774 0.07494 0.11029 0.03254 -0.16530 0.04198 -0.07610 -0.03953 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0.02603 0.08569 0.07115 -0.04941 0.34701 0.17757 -0.05120 -0.00328 -0.08748 0.73490 -0.15201 -0.05667 0.13398 0.05929 0.00702 0.00351 0.13982 -0.02160 0.29213 0.32116 1.28051 -0.96325 -0.85080 -0.86321 -0.15498 0.06879 0.62389 0.30798 0.26225 -0.01732 0.33924 -0.09543 0.32059 -0.05871 -0.00664 -0.44673 -0.00772 -0.01740 0.01641 -0.01792 0.00996 -0.02580 -0.01108 -0.00005 0.00019 -0.00015 0.00001 -0.00005 0.00006 0.08328 0.10909 -0.01390 0.04755 -0.07982 -0.08948 -0.04689 0.19561 -0.01836 0.03141 0.02393 -0.05033 -0.02740 0.01980 -0.00279 0.00714 0.12580 -0.08761 0.02368 0.00248 0.00309 0.00534 0.00643 -0.09778 -0.06430 0.03423 0.00829 -0.07122 -0.07802 0.05869 0.00503 -0.04294 -0.01100 0.05109 -0.02460 -0.00867 -0.00599 -0.07157 -0.05019 0.02493 -0.05295 0.00829 0.03862 -0.03445 -0.04479 -0.00634 -0.07970 0.06184 -0.01011 -0.04145 -0.05764 -0.04241 0.00018 0.02121 -0.00140 -0.30426 -0.36653 -0.05169 -0.14240 -0.17499 -0.03210 0.39440 -0.20716 -0.88363 0.15739 -0.25498 0.27461 -0.65078 -0.30197 0.01172 0.08060 -0.04024 -0.20204 0.15254 -0.38087 -0.32501 0.00029 0.00547 -0.00174 0.00222 -0.00685 -0.01406 0.01235 0.00022 0.00081 -0.00020 0.00083 0.00016 0.00000 0.00727 0.00989 -0.00533 0.01702 -0.03034 -0.04250 -0.02618 0.13331 -0.01465 0.01687 0.02651 -0.04127 -0.04972 0.01989 0.00253 -0.00761 0.09034 -0.07738 0.01656 0.01457 0.00055 0.03792 0.01716 -0.61246 -0.59082 0.36745 0.00046 -0.58268 -0.61516 0.36744 -0.37036 -0.71208 -0.01175 0.42194 -0.26428 -0.25816 -0.14267 -0.04928 -0.43392 -0.18526 -0.32838 -0.27942 -0.01455 -0.17421 -0.45501 0.12528 0.18005 0.11002 -0.00819 -0.04901 -0.13208 0.02312 0.01271 0.02993 -0.04699 0.01886 0.09646 0.05860 0.32236 0.48668 -1.05635 -1.29349 -0.15767 1.03885 0.11632 0.05460 0.10418 0.18608 0.35363 0.09272 0.33281 0.15219 -0.25558 0.11849 0.01688 0.31150 -0.07455 -0.01274 0.01227 0.03008 -0.00567 -0.04059 0.00010 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21334 0.76767 1.04358 1.25036 1.35853 0.28943 0.47003 0.56598 0.02811 0.02533 0.02901 1.13238 0.85945 0.94881 0.91151 1.33333 1.10517 0.99017 0.53082 0.40438 0.21821 1.13238 0.85948 0.94882 0.90628 1.29927 1.11338 1.01807 0.50113 0.40593 0.24743 1.17451 0.81408 0.74850 0.52891 0.88899 0.79745 0.84156 0.03555 0.08338 0.17849 1.17428 0.81423 0.72796 0.60441 0.84635 0.90453 0.92205 0.02459 0.13934 0.17752 1.17444 0.81420 0.74467 0.62843 0.91386 0.83674 0.82822 0.16262 0.13211 0.13612 1.17447 0.81415 0.72860 0.81364 0.73879 0.88055 0.95948 0.11185 0.18472 0.26229 0.51745 0.26525 0.50593 0.23722 0.50958 0.26888 0.51224 0.25997 0.51504 0.27712 0.50912 0.19656 0.51103 0.21415 0.48832 0.17922 0.48938 0.16910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C H H H H H H H H H -0.041370 -0.434240 -0.432165 -0.091422 -0.335261 -0.371425 -0.668545 0.217298 0.256843 0.221534 0.227789 0.207843 0.294324 0.274815 0.332457 0.341525 0.00000 9.74347278e-01 3.74219289e-01 -8.68403826e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4765 0.9512 -0.2207 2.6621 -60.5973 -62.2206 -45.6592 -0.2164 4.1031 1.8529 -4.4383 -6.0615 10.4998 -0.2164 4.1031 1.8529 144.6660 46.8496 -21.6976 19.7569 23.9143 -2.6414 45.1848 14.9058 -3.6318 -0.9349 -1743.2171 -362.0424 -168.5196 -9.6076 168.1558 -18.2105 58.4638 133.6457 38.0730 -357.4549 -307.8131 -80.8608 12.7408 45.0006 -24.3854 0 -321.2473767 3.999E-9 1.158E-4 -3.2997583,-4.5066085,7.8063668,-0.1609154,3.0505407,1.3776211 C01 [X(C4H9Br1O2)] 0.9743473 0.3742193 -0.0868404 @ 0.000149795 0.000083710 0.000006018 -0.000132143 -0.000165325 0.000080271 -0.000045914 0.000145833 -0.000102453 0.000041371 0.000273230 -0.000178621 0.000098354 0.000155848 0.000031813 0.000003136 -0.000269751 0.000214949 -0.000371193 -0.000270146 -0.000036150 0.000047847 -0.000078682 0.000028205 -0.000022636 -0.000042121 0.000013058 -0.000004076 -0.000038647 -0.000014680 0.000012033 0.000077866 -0.000040293 0.000000047 -0.000008403 -0.000018841 0.000086664 0.000062855 0.000025807 0.000082277 0.000069758 0.000015039 0.000068441 0.000045977 0.000004584 -0.000014003 -0.000042003 -0.000028704 159.94559999999996 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000270812 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.94559999999996 0 1 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4233.inp" -scrdir="/scratch/" chk=000270812-Freq.chk nprocshared=4 mem=3GB #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 000270812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000418 0.000129 0.021315 0.007590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.328560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 293.0394668106 89 199 89 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.881100 0.000000 5.759445 3.785083 0.000000 4.367754 1.479168 2.505671 0.000000 2.951879 2.505349 3.055256 1.544824 0.000000 5.510931 2.476537 1.470082 1.547287 2.564929 0.000000 2.036018 3.054213 4.378059 2.535564 1.528842 3.910636 0.000000 4.664005 2.036828 2.760070 1.106973 2.191286 2.180312 2.700823 0.000000 3.156090 3.439775 2.621138 2.168751 1.105450 2.703821 2.179308 2.605165 0.000000 3.056888 2.722436 3.535204 2.177157 1.108626 2.870233 2.174624 3.094242 1.780227 0.000000 6.451746 2.618782 2.146986 2.174621 3.508397 1.108716 4.704338 2.532162 3.756871 3.814953 0.000000 5.574183 2.833907 2.048104 2.192837 2.768960 1.105251 4.238718 3.099898 2.927399 2.634473 1.800658 0.000000 2.552495 2.747580 5.042008 2.802070 2.200945 4.288693 1.099892 2.992652 3.112199 2.570448 4.916348 4.581186 0.000000 2.544430 3.571656 4.483702 2.884144 2.202041 4.242542 1.101059 2.614088 2.514482 3.106910 4.962226 4.792633 1.807753 0.000000 4.927410 0.992323 4.082958 2.026711 2.676187 2.699206 3.374027 2.872714 3.637965 2.469997 2.927206 2.649753 3.028039 4.118192 0.000000 6.142596 4.059361 0.990365 2.789901 3.523574 2.024363 4.629794 2.642379 3.099618 4.210149 2.364175 2.875722 5.287793 4.509446 4.555168 0.000000 C4H9BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,7,6,4,1,3,2/rA:16BrOOCCCCHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s4;s5;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;; 3.5116087 0.5589914 0.5001527 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= 1770 NPrTT= 8544 LenC2= 1750 LenP2D= 6491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.82D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.097173451898 -321.116930217543 -0.019756765646 -321.242721504810 -0.125791287267 -321.245157866552 -0.002436361742 -321.247297589544 -0.002139722992 -321.247416592154 -0.000119002610 -321.247421710282 -0.000005118129 -321.247421791959 -0.000000081676 -321.247421814906 -0.000000022948 -321.247421816797 -0.000000001890 -321.247421817042 -0.000000000245 -321.247421817056 -0.000000000014 -321.247421817 12 3.108785591747e+02 -1.332523825540e+03 4.073583777380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8976966. IVT= 43561 IEndB= 43561 NGot= 402653184 MDV= 394587609 LenX= 394587609 LenY= 394579247 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652931 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8966689. 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 3.35D-15 1.96D-09 XBig12= 9.03D+01 4.69D+00. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.35D-15 1.96D-09 XBig12= 1.25D+01 1.10D+00. 48 vectors produced by pass 2 Test12= 3.35D-15 1.96D-09 XBig12= 5.97D-02 6.20D-02. 48 vectors produced by pass 3 Test12= 3.35D-15 1.96D-09 XBig12= 1.94D-05 7.83D-04. 24 vectors produced by pass 4 Test12= 3.35D-15 1.96D-09 XBig12= 9.11D-10 5.29D-06. 3 vectors produced by pass 5 Test12= 3.35D-15 1.96D-09 XBig12= 5.05D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 220 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.410 5.650 55.160 6.453 0.285 52.724 122.491 14.718 90.234 17.018 2.325 86.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT251.200S 2018-03-16T13:50:19.000+01:00 -18.77790 -18.77722 -9.97107 -9.95947 -9.95428 -9.91733 -0.94935 -0.93839 -0.75868 -0.71248 -0.65792 -0.58390 -0.55871 -0.46707 -0.45694 -0.44213 -0.41494 -0.40155 -0.36312 -0.35482 -0.33464 -0.32225 -0.31131 -0.28219 -0.25513 -0.24166 -0.23889 -0.22451 -0.05442 0.00721 0.03066 0.04126 0.04495 0.06230 0.09088 0.09782 0.11717 0.13139 0.13973 0.14800 0.15983 0.16112 0.17636 0.20424 0.20780 0.23685 0.26005 0.28310 0.29266 0.31849 0.33244 0.35212 0.35570 0.37735 0.40028 0.41392 0.43032 0.44819 0.46626 0.47539 0.55164 0.63822 0.65572 0.71467 0.74774 0.77676 0.80883 0.83435 0.86964 0.93579 0.94276 0.96879 1.02287 1.05088 1.08322 1.10111 1.13259 1.15695 1.18819 1.33463 1.57941 1.65182 6.44581 22.42420 22.53311 22.57901 22.63611 41.45039 41.48016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C H H H H H H H H H -0.041381 -0.434231 -0.432131 -0.091540 -0.335185 -0.371477 -0.668526 0.217329 0.256827 0.221546 0.227807 0.207855 0.294322 0.274813 0.332450 0.341522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O C C C C -0.041381 -0.101781 -0.090609 0.125789 0.143188 0.064185 -0.099391 0.00000 9.94144223e-01 2.54219186e-01 2.10047630e-01 8.74100463e+01 5.64985446e+00 5.51596353e+01 6.45275032e+00 2.84859734e-01 5.27242803e+01 -5.0134 -0.0006 -0.0005 -0.0004 7.5677 12.9731 58.4686 99.8698 110.7629 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 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 58.4580 99.8626 110.7469 139.1259 192.6341 264.0649 310.9958 342.8393 403.5787 442.9851 489.1099 627.8559 766.3562 842.9978 909.7439 961.5603 988.5388 1032.2730 1067.6881 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