Gaussian 09 GINC-KIMIK2034 CBGUSER 000137228 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.86149999999992 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6782.inp" -scrdir="/scratch/" chk=000137228.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 4 5 4 5 8 9 6 10 7 11 12 13 14 15 16 17 1.9683 1.9679 1.5321 1.5321 1.099 1.0992 1.5208 1.0941 1.5206 1.0944 1.0943 1.0958 1.0957 1.0943 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 1 1 1 3 3 6 2 2 2 3 3 7 4 4 4 12 12 13 5 5 5 15 15 16 3 3 3 3 3 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 5 8 9 8 9 9 3 6 10 6 10 10 3 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 114.4877 109.5191 108.7471 109.0431 109.1195 105.5434 108.0779 108.0086 104.2865 114.0342 111.3514 110.5297 108.0805 108.0126 104.7254 114.0226 111.0921 110.4084 111.0913 111.1855 111.5208 107.2741 107.9877 107.5909 111.2338 111.512 111.1783 108.0609 107.0988 107.557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 1 1 1 3 3 3 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 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 1 6 10 1 6 10 1 6 10 2 7 11 2 7 11 2 7 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 177.3743 -62.5163 63.4004 -59.8161 60.2934 -173.7899 55.0533 175.1627 -58.9205 -177.4682 -57.3593 68.1688 59.4651 179.574 -54.8979 -55.35 64.759 -169.7129 -174.9928 -55.5981 64.4845 64.8589 -175.7465 -55.6638 -61.4885 57.9061 177.9888 -173.6041 65.688 -54.3409 66.2489 -54.459 -174.488 -59.6397 179.6525 59.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 1830 NPrTT= 8403 LenC2= 1823 LenP2D= 6735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.03D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00370 0.00438 0.00492 0.03221 0.03603 0.03725 0.04879 0.05128 0.05203 0.05570 0.05586 0.05720 0.05743 0.08229 0.10344 0.10358 0.12059 0.14540 0.15054 0.15318 0.16000 0.16000 0.16010 0.16019 0.16381 0.17161 0.17187 0.22514 0.22887 0.24026 0.29230 0.29645 0.30269 0.32427 0.33810 0.33877 0.34142 0.34149 0.34160 0.34251 0.34322 0.34331 0.34372 0.36908 RFO step: Lambda=-1.86028270D-07. 1 2 0.00117259 0.00000099 0.00000258 0.00000244 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.89358 3.89388 2.92065 2.92087 2.08712 2.08716 2.89440 2.08290 2.89426 2.08306 2.09449 2.08300 2.08568 2.09443 2.08571 2.08298 1.95887 1.90267 1.91162 1.91172 1.90227 1.87482 1.86920 1.89003 1.77576 2.01330 1.94824 1.94885 1.86888 1.89033 1.77567 2.01312 1.94857 1.94882 1.92013 1.94050 1.93750 1.88117 1.89071 1.89215 1.91963 1.93773 1.94046 1.89092 1.88124 1.89219 3.08354 -1.09472 1.15408 -1.07855 1.02638 -3.00800 0.96820 3.07313 -0.96125 3.08244 -1.09578 1.15312 0.96653 3.07149 -0.96280 -1.08005 1.02492 -3.00937 -3.04407 -0.96145 1.14652 1.14558 -3.05499 -0.94703 -1.10293 0.97969 3.08765 -3.04132 1.14918 -0.95897 1.14863 -0.94406 -3.05221 -1.10015 3.09035 0.98221 0.00003 0.00003 -0.00005 -0.00010 0.00007 0.00006 -0.00007 0.00005 -0.00005 0.00003 0.00003 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00004 -0.00004 0.00005 0.00003 0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00018 0.00015 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 0.00005 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00013 0.00009 0.00010 -0.00002 -0.00014 -0.00014 0.00017 0.00008 0.00012 -0.00009 -0.00011 -0.00013 0.00016 0.00000 -0.00002 -0.00006 -0.00005 -0.00003 0.00013 -0.00003 0.00005 -0.00007 -0.00005 -0.00003 0.00029 0.00049 0.00017 0.00036 0.00055 0.00024 0.00032 0.00052 0.00020 0.00054 0.00071 0.00036 0.00049 0.00066 0.00032 0.00050 0.00067 0.00033 -0.00002 0.00000 -0.00005 -0.00024 -0.00022 -0.00027 0.00007 0.00010 0.00004 -0.00031 -0.00028 -0.00026 -0.00053 -0.00050 -0.00048 -0.00019 -0.00017 -0.00014 0.00012 0.00006 -0.00011 -0.00028 0.00023 0.00021 -0.00022 0.00017 -0.00013 0.00013 0.00010 0.00020 0.00020 0.00012 0.00020 0.00018 -0.00002 0.00030 -0.00013 -0.00017 0.00035 -0.00035 -0.00021 -0.00016 -0.00001 0.00011 0.00004 0.00018 0.00009 -0.00018 0.00010 0.00002 -0.00015 0.00012 0.00018 0.00010 0.00038 -0.00017 -0.00026 -0.00026 0.00034 0.00026 0.00007 -0.00035 -0.00010 -0.00024 0.00003 -0.00026 0.00013 0.00001 -0.00028 0.00012 -0.00031 -0.00060 -0.00021 0.00071 0.00057 0.00062 0.00046 0.00031 0.00036 0.00078 0.00063 0.00068 -0.00052 -0.00056 -0.00056 -0.00020 -0.00024 -0.00024 -0.00053 -0.00056 -0.00057 -0.00211 -0.00206 -0.00198 -0.00211 -0.00206 -0.00198 -0.00202 -0.00197 -0.00189 0.00030 0.00021 -0.00018 -0.00036 0.00015 0.00015 -0.00030 0.00009 -0.00021 0.00005 0.00004 0.00014 0.00013 0.00006 0.00013 0.00011 0.00003 0.00029 -0.00017 -0.00013 0.00033 -0.00036 -0.00009 -0.00007 0.00009 0.00010 -0.00009 0.00005 0.00025 -0.00010 0.00022 -0.00006 -0.00026 0.00000 0.00034 0.00010 0.00037 -0.00023 -0.00031 -0.00030 0.00046 0.00023 0.00012 -0.00042 -0.00016 -0.00026 0.00032 0.00023 0.00030 0.00037 0.00028 0.00035 0.00000 -0.00009 -0.00001 0.00125 0.00127 0.00098 0.00095 0.00098 0.00068 0.00128 0.00130 0.00101 -0.00055 -0.00055 -0.00061 -0.00045 -0.00046 -0.00051 -0.00045 -0.00046 -0.00052 -0.00242 -0.00234 -0.00224 -0.00263 -0.00256 -0.00245 -0.00221 -0.00214 -0.00203 3.89388 3.89409 2.92047 2.92051 2.08727 2.08731 2.89411 2.08300 2.89406 2.08311 2.09453 2.08314 2.08581 2.09450 2.08584 2.08310 1.95890 1.90297 1.91144 1.91158 1.90259 1.87446 1.86911 1.88996 1.77585 2.01340 1.94816 1.94890 1.86913 1.89024 1.77589 2.01306 1.94831 1.94882 1.92047 1.94060 1.93787 1.88093 1.89040 1.89186 1.92010 1.93796 1.94058 1.89050 1.88108 1.89193 3.08385 -1.09449 1.15439 -1.07818 1.02666 -3.00765 0.96821 3.07304 -0.96126 3.08369 -1.09450 1.15410 0.96748 3.07247 -0.96212 -1.07877 1.02622 -3.00837 -3.04461 -0.96200 1.14591 1.14513 -3.05545 -0.94754 -1.10338 0.97922 3.08713 -3.04374 1.14684 -0.96121 1.14599 -0.94662 -3.05466 -1.10236 3.08821 0.98017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000031 0.003888 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.335986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 4 5 4 5 8 9 6 10 7 11 12 13 14 15 16 17 2.0604 2.0606 1.5455 1.5457 1.1045 1.1045 1.5317 1.1022 1.5316 1.1023 1.1084 1.1023 1.1037 1.1083 1.1037 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 4 4 4 5 5 8 1 1 1 3 3 6 2 2 2 3 3 7 4 4 4 12 12 13 5 5 5 15 15 16 3 3 3 3 3 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 5 8 9 8 9 9 3 6 10 6 10 10 3 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 112.2351 109.0152 109.5275 109.5332 108.9919 107.4192 107.0972 108.2907 101.7438 115.3535 111.6262 111.6611 107.0788 108.3081 101.7384 115.3432 111.6448 111.6591 110.0156 111.1825 111.0106 107.783 108.3296 108.4125 109.987 111.0238 111.1803 108.3416 107.787 108.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 1 1 1 3 3 3 10 10 10 2 2 2 3 3 3 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 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 1 6 10 1 6 10 1 6 10 2 7 11 2 7 11 2 7 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 176.6736 -62.7229 66.1242 -61.7962 58.8072 -172.3457 55.474 176.0774 -55.0755 176.611 -62.7834 66.0689 55.3779 175.9834 -55.1643 -61.8822 58.7234 -172.4243 -174.4121 -55.087 65.6906 65.6366 -175.0382 -54.2607 -63.1932 56.1319 176.9095 -174.255 65.8429 -54.9448 65.8114 -54.0907 -174.8785 -63.0339 177.064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.86149999999992 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.626770 0.000000 2.844827 2.844559 0.000000 1.968283 4.286273 1.532106 0.000000 4.286554 1.967900 1.532126 2.576960 0.000000 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0.01676 0.21667 0.12692 -0.41494 0.06224 0.02412 -0.83168 -0.19056 -0.33300 0.41783 -0.13469 -0.17050 0.09654 0.80187 -0.27671 0.56552 0.06772 -0.70378 -0.07255 0.93628 0.52950 -0.50266 -1.06502 -0.86299 0.37416 0.33336 0.14414 1.56417 0.60501 0.68938 -1.27850 -0.39118 1.48209 -0.11081 0.95573 -0.38496 -0.07657 -0.41509 -0.06656 -0.07409 -0.12236 0.03226 -0.04441 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 C 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 17 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 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 C 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|17 H 1S|2S 1.21262 0.76980 1.11829 1.19227 1.35444 0.32793 0.38897 0.53873 0.02632 0.02780 0.03390 1.21263 0.76991 1.11112 1.19697 1.35687 0.32163 0.39327 0.54005 0.02637 0.02765 0.03363 1.17429 0.81415 0.72865 0.59830 0.83244 0.89282 0.94872 -0.01788 0.13720 0.15934 1.17446 0.81407 0.72475 0.74864 0.78914 0.83448 0.93864 0.09799 0.13550 0.24854 1.17446 0.81408 0.72465 0.74621 0.78603 0.83840 0.93804 0.09753 0.14066 0.24417 1.17421 0.81433 0.72707 0.67286 0.93395 0.90403 0.89094 0.22253 0.16651 0.14933 1.17421 0.81433 0.72692 0.67380 0.93573 0.90585 0.88765 0.22595 0.17015 0.14400 0.51219 0.23127 0.51170 0.22956 0.51836 0.17327 0.51808 0.17581 0.51456 0.26049 0.51136 0.23801 0.51078 0.24304 0.51464 0.26044 0.51087 0.24279 0.51121 0.23760 -0.0203 2.7827 0.0302 2.7829 -73.2301 -62.9269 -62.6927 -0.0854 -2.8290 -0.0317 -6.9469 3.3564 3.5905 -0.0854 -2.8290 -0.0317 -1.0850 50.3800 1.0290 -0.1150 24.4572 0.1798 -0.3089 17.5903 0.1827 0.8459 -1897.6665 -442.9315 -240.3461 -2.3971 -67.8668 -1.1780 -0.6760 -64.9164 -1.1377 -362.7216 -359.8856 -115.2796 -0.2714 -16.8830 -0.1725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.768346 0.000000 2.916560 2.916447 0.000000 2.060391 4.363029 1.545544 0.000000 4.363205 2.060551 1.545658 2.566264 0.000000 2.927797 4.999591 2.600380 1.531652 3.148184 0.000000 5.000268 2.928190 2.600266 3.148574 1.531578 3.840632 0.000000 3.054625 2.997377 1.104459 2.172757 2.179553 2.840612 3.532909 0.000000 2.998474 3.054959 1.104479 2.179394 2.172571 3.533009 2.839482 1.780465 0.000000 2.526772 4.778129 2.204378 1.102225 2.888729 2.192524 2.896436 3.099126 2.509786 0.000000 4.777922 2.526883 2.204775 2.888617 1.102308 2.895767 2.192497 2.510838 3.099306 3.350807 0.000000 3.938073 4.773547 2.907683 2.176354 2.869856 1.108357 3.387387 3.274785 3.903504 2.558159 2.365282 0.000000 3.036554 6.073295 3.547471 2.186567 4.164689 1.102278 4.643980 3.821843 4.351796 2.528414 3.935762 1.785981 0.000000 3.139205 5.022995 2.834613 2.185474 3.473639 1.103693 4.497704 2.629291 3.825919 3.109230 3.076295 1.793320 1.789324 0.000000 4.775825 3.938047 2.908459 2.871440 2.175901 3.387470 1.108327 3.904229 3.275129 2.367837 2.556629 2.872453 3.993651 4.244688 0.000000 5.022054 3.141401 2.833419 3.472223 2.185590 4.496220 1.103710 3.824757 2.626916 3.074646 3.109413 4.243582 5.242035 5.170132 1.793445 0.000000 6.074158 3.035635 3.547294 4.165677 2.186467 4.645199 1.102267 4.351628 3.820114 3.937159 2.529192 3.995007 5.455774 5.244832 1.785993 1.789352 0.000000 2.4153548 0.3412749 0.3207941 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1830 NPrTT= 8403 LenC2= 1823 LenP2D= 6711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -222.841892600766 -222.877117950287 -0.035225349521 -223.001856389158 -0.124738438871 -223.006634677924 -0.004778288766 -223.008697994668 -0.002063316744 -223.008720349347 -0.000022354679 -223.008720546313 -0.000000196966 -223.008720594942 -0.000000048629 -223.008720597451 -0.000000002509 -223.008720597517 -0.000000000066 -223.008720597539 -0.000000000022 -223.008720597542 -0.000000000003 -223.008720598 12 2.043803290437e+02 -1.048121587444e+03 3.497016646243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113413. IVT= 45080 IEndB= 45080 NGot= 939524096 MDV= 930326236 LenX= 930326236 LenY= 930317331 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.99699110e-03 1.09479324e+00 1.18641783e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018142762 -0.016001849 -0.005140211 0.018154450 -0.015447390 0.005343364 0.000070455 -0.008118159 -0.000943807 0.012118162 0.011828575 0.006167113 -0.013304312 0.012547575 -0.005086286 -0.003905730 0.003187264 0.002457503 0.004226265 0.003131784 -0.003160982 -0.001999815 -0.001551459 0.004490155 0.001838064 -0.001784345 -0.004344561 0.000691623 0.001805778 -0.005104484 0.000294621 0.002012326 0.005247741 0.006780729 0.005777337 0.000516372 -0.004257413 0.002337968 -0.001136133 -0.000046007 -0.003718172 0.004294908 -0.006668641 0.005610240 -0.000192967 -0.000163235 -0.003756723 -0.004352831 0.004313545 0.002139250 0.000945107 0.018154450 0.006878250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -223.014126140936 -223.014134084492 -0.000007943556 -223.014133946089 0.000000138403 -223.014134249456 -0.000000303367 -223.014134263696 -0.000000014241 -223.014134265195 -0.000000001499 -223.014134265221 -0.000000000026 -223.014134265235 -0.000000000015 -223.014134265231 0.000000000004 -223.014134265 9 2.040443562786e+02 -1.039017785739e+03 3.453476987297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113413. IVT= 45080 IEndB= 45080 NGot= 939524096 MDV= 930326236 LenX= 930326236 LenY= 930317331 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= 4278 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 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 -9.976467 -9.976445 -9.925750 -9.913602 -9.913591 -0.787242 -0.754550 -0.700615 -0.678375 -0.646919 -0.569872 -0.524078 -0.453223 -0.427706 -0.407157 -0.401910 -0.387986 -0.360513 -0.343607 -0.342460 -0.321629 -0.310282 -0.309016 -0.248785 -0.244590 -0.244398 -0.240539 -0.078187 -0.048014 0.023917 0.025924 0.042735 0.049555 0.051432 0.056144 0.089976 0.098286 0.103340 0.109246 0.133145 0.146213 0.150171 0.152838 0.153281 0.168265 0.182479 0.204473 0.211828 0.224645 0.252256 0.273177 0.279682 0.294357 0.295050 0.313594 0.318477 0.336458 0.381554 0.393874 0.407562 0.424465 0.437769 0.440049 0.444694 0.460212 0.479070 0.488883 0.490246 0.498862 0.667982 0.735600 0.875321 0.883234 0.956204 0.979738 1.007024 1.047587 1.054304 1.072695 1.096975 1.107134 1.170662 1.207047 1.231142 1.309617 6.282760 7.071489 22.428268 22.513104 22.604598 22.610847 22.627851 15.960421 15.961095 15.956876 15.956649 15.956654 1.110281 0.846883 0.782595 1.143574 1.385505 1.292225 1.258009 0.936766 0.895553 1.021392 1.094423 0.979596 1.099676 1.081230 1.108164 1.148753 1.076932 1.012485 0.717850 0.730592 0.728485 0.779511 1.327757 1.338912 0.362779 0.405751 0.400963 0.314602 0.400723 0.357652 1.093637 0.864481 0.811873 0.880260 1.284531 1.037814 0.985842 1.004108 0.898583 1.089210 1.027413 1.234424 1.210953 1.444729 1.470477 1.304593 1.414817 1.542524 1.183513 1.411060 1.373707 1.210342 1.857591 1.929986 1.837803 1.757452 2.061540 2.015311 1.328936 1.459373 1.040509 1.652247 1.191387 1.129844 1.736595 2.265478 2.950921 3.053796 3.017720 2.929605 2.988991 2.604236 2.642017 2.557442 2.562020 2.652085 2.725484 2.594345 2.593630 2.729607 3.068142 3.268347 57.402723 57.408270 57.380858 57.377607 57.383532 2.040443562786D+02 PT301.200S 2017-07-12T03:21:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H 0.008917 0.009898 -0.268010 -0.506210 -0.504211 -0.655775 -0.658607 0.256540 0.258740 0.308370 0.306118 0.224949 0.250628 0.246180 0.224926 0.246348 0.251199 0.00000 -0.78724 -0.75455 -0.70062 -0.67837 -0.64692 -0.56987 -0.52408 -0.45322 -0.42771 -0.40716 -0.40191 -0.38799 -0.36051 -0.34361 -0.34246 -0.32163 -0.31028 -0.30902 -0.24878 -0.24459 -0.24440 -0.24054 -0.07819 -0.04801 0.02392 0.02592 0.04274 0.04955 0.05143 0.05614 0.08998 0.09829 0.10334 0.10925 0.13315 0.14621 0.15017 0.15284 0.15328 0.16826 0.18248 0.20447 0.21183 0.22464 0.25226 0.27318 0.27968 0.29436 0.29505 0.31359 0.31848 0.33646 0.38155 0.39387 0.40756 0.42446 0.43777 0.44005 0.44469 0.46021 0.47907 0.48888 0.49025 0.49886 0.66798 0.73560 0.87532 0.88323 0.95620 0.97974 1.00702 1.04759 1.05430 1.07269 1.09697 1.10713 1.17066 1.20705 1.23114 1.30962 6.28276 7.07149 22.42827 22.51310 22.60460 22.61085 22.62785 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 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 -9.97647 -9.97644 -9.92575 -9.91360 -9.91359 -0.78724 -0.75455 -0.70062 -0.67837 -0.64692 -0.56987 -0.52408 -0.45322 -0.42771 -0.40716 -0.40191 -0.38799 -0.36051 -0.34361 -0.34246 -0.32163 -0.31028 -0.30902 -0.24878 -0.24459 -0.24440 -0.24054 -0.07819 -0.04801 0.02392 0.02592 0.04274 0.04955 0.05143 0.05614 0.08998 0.09829 0.10334 0.10925 0.13315 0.14621 0.15017 0.15284 0.15328 0.16826 0.18248 0.20447 0.21183 0.22464 0.25226 0.27318 0.27968 0.29436 0.29505 0.31359 0.31848 0.33646 0.38155 0.39387 0.40756 0.42446 0.43777 0.44005 0.44469 0.46021 0.47907 0.48888 0.49025 0.49886 0.66798 0.73560 0.87532 0.88323 0.95620 0.97974 1.00702 1.04759 1.05430 1.07269 1.09697 1.10713 1.17066 1.20705 1.23114 1.30962 6.28276 7.07149 22.42827 22.51310 22.60460 22.61085 22.62785 -0.00029 -0.00002 -0.00019 -0.00008 -0.00028 0.19138 0.31322 0.37611 0.26489 -0.02000 0.14300 -0.05930 -0.02459 -0.10110 -0.00738 0.01390 0.05342 -0.02749 0.02042 0.02945 -0.00615 0.02588 -0.03767 0.00110 0.00094 -0.00019 0.00253 -0.11236 0.12780 0.01252 -0.00056 0.01878 0.03244 0.00749 0.01294 -0.05121 -0.01021 -0.04610 0.02531 0.01258 0.02065 0.00932 -0.02504 0.00364 0.02897 -0.01922 0.01341 -0.02240 0.01073 0.02277 -0.03982 -0.03752 0.01345 0.04013 0.00517 0.03927 0.06046 0.12490 0.04343 -0.10903 -0.06566 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0.05140 -0.00130 0.03113 0.00772 0.03211 -0.04889 -0.01764 -0.18637 0.17733 -0.11559 0.22625 0.00330 0.00413 0.33779 0.21503 0.53525 0.27592 -0.63780 0.84781 0.80184 0.15212 -1.04948 0.51033 -0.40972 -0.47223 1.17945 0.52529 -0.03004 -0.18852 -0.14787 0.04929 -0.41369 -0.34982 0.70780 -0.02944 -0.24793 -0.47019 0.06958 0.53504 -0.00556 -0.01126 0.65270 0.45572 0.08680 -0.45481 -0.61295 0.81021 0.38682 -0.43299 -1.04551 -0.87225 0.35213 -0.36820 0.22253 1.59527 0.28764 0.67781 0.73961 -1.14355 1.40654 0.39631 0.71317 -0.46262 -0.06341 0.37129 -0.06667 0.07222 -0.09991 0.08552 -0.01434 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 C 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 17 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 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 C 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|17 H 1S|2S 1.21430 0.76735 1.11629 1.18679 1.34636 0.35247 0.40869 0.55152 0.02640 0.02814 0.03503 1.21431 0.76735 1.11114 1.19521 1.34307 0.34797 0.41610 0.54874 0.02625 0.02823 0.03509 1.17432 0.81417 0.72906 0.61342 0.82216 0.88782 0.95022 -0.01635 0.12568 0.17498 1.17458 0.81406 0.72927 0.74686 0.76244 0.81447 0.93262 0.11434 0.14714 0.21676 1.17458 0.81406 0.72927 0.74687 0.75962 0.82048 0.92930 0.11541 0.15168 0.21111 1.17424 0.81436 0.72667 0.68404 0.92968 0.89900 0.88479 0.21676 0.16740 0.14876 1.17424 0.81436 0.72668 0.68402 0.92977 0.90238 0.88135 0.21693 0.17217 0.14380 0.50901 0.23461 0.50901 0.23473 0.51458 0.18905 0.51454 0.18917 0.50803 0.27230 0.50809 0.24056 0.50734 0.24706 0.50804 0.27224 0.50734 0.24713 0.50808 0.24051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H -0.033347 -0.033471 -0.275469 -0.452532 -0.452378 -0.645699 -0.645698 0.256385 0.256261 0.296368 0.296290 0.219674 0.251348 0.245605 0.219726 0.245531 0.251406 0.00000 -7.98812861e-03 1.21367120e+00 -2.41842854e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0203 3.0848 -0.0615 3.0855 -74.7742 -63.0385 -62.8110 -0.1625 -3.5518 0.0121 -7.8996 3.8360 4.0636 -0.1625 -3.5518 0.0121 0.7697 52.8882 -2.9742 0.4017 27.3374 -1.2563 0.1498 18.1980 -0.9460 0.6143 -1988.4379 -454.1932 -264.4830 -7.8243 -87.7897 -6.1095 1.9434 -84.8164 1.9178 -377.4689 -376.2967 -120.3583 -0.0047 -22.1623 -2.5819 0 -223.0141343 2.218E-9 6.399E-5 -5.8731484,2.8519961,3.0211523,-0.1207832,-2.6406585,0.0089897 C01 [X(C5H10Br2)] -0.0079881 1.2136712 -0.0241843 @ -0.000017789 -0.000032031 0.000017983 0.000031381 -0.000011474 -0.000028015 0.000016708 0.000250002 -0.000002929 0.000009571 0.000011152 0.000064324 -0.000005328 -0.000082358 -0.000040964 0.000097403 -0.000118491 -0.000158042 -0.000098390 -0.000070326 0.000159087 0.000028099 -0.000062994 0.000044514 -0.000020548 -0.000067975 -0.000029196 0.000017505 0.000032346 -0.000028848 -0.000029301 0.000028644 0.000015343 0.000009456 0.000026341 0.000038587 -0.000048852 0.000030490 0.000021761 -0.000011417 0.000003506 0.000073165 -0.000025825 0.000021453 -0.000063108 0.000012685 0.000001044 -0.000067376 0.000034644 0.000040669 -0.000016284 219.86149999999992 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000137228 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 219.86149999999992 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3131.inp" -scrdir="/scratch/" chk=000137228-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 000137228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000483 0.000085 0.024118 0.010450 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.185826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 266.6115898920 92 198 92 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.768346 0.000000 2.916560 2.916447 0.000000 2.060391 4.363030 1.545544 0.000000 4.363206 2.060550 1.545659 2.566264 0.000000 2.927797 4.999591 2.600379 1.531651 3.148184 0.000000 5.000268 2.928191 2.600265 3.148574 1.531578 3.840632 0.000000 3.054626 2.997377 1.104460 2.172758 2.179553 2.840612 3.532909 0.000000 2.998474 3.054960 1.104479 2.179394 2.172571 3.533009 2.839482 1.780465 0.000000 2.526772 4.778129 2.204378 1.102226 2.888730 2.192524 2.896436 3.099126 2.509786 0.000000 4.777923 2.526883 2.204775 2.888618 1.102307 2.895767 2.192496 2.510838 3.099306 3.350808 0.000000 3.938073 4.773547 2.907683 2.176353 2.869856 1.108357 3.387387 3.274786 3.903503 2.558159 2.365283 0.000000 3.036554 6.073295 3.547470 2.186566 4.164689 1.102278 4.643979 3.821843 4.351795 2.528415 3.935761 1.785980 0.000000 3.139206 5.022995 2.834614 2.185474 3.473639 1.103692 4.497704 2.629291 3.825919 3.109231 3.076295 1.793321 1.789324 0.000000 4.775826 3.938047 2.908459 2.871440 2.175902 3.387470 1.108327 3.904229 3.275129 2.367838 2.556629 2.872453 3.993650 4.244689 0.000000 5.022054 3.141401 2.833419 3.472224 2.185590 4.496220 1.103710 3.824757 2.626916 3.074647 3.109412 4.243582 5.242034 5.170133 1.793445 0.000000 6.074158 3.035634 3.547294 4.165677 2.186467 4.645200 1.102267 4.351628 3.820114 3.937159 2.529192 3.995007 5.455774 5.244832 1.785993 1.789352 0.000000 C5H10Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.86149999999992 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:17BrBrCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.4153553 0.3412748 0.3207940 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= 1830 NPrTT= 8403 LenC2= 1823 LenP2D= 6711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 92 RedAO= T EigKep= 4.04D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -222.864189619401 -222.894303942422 -0.030114323021 -223.004043690632 -0.109739748211 -223.011297942284 -0.007254251651 -223.014144665611 -0.002846723327 -223.014168324592 -0.000023658981 -223.014168588526 -0.000000263935 -223.014168642644 -0.000000054118 -223.014168646805 -0.000000004161 -223.014168647038 -0.000000000233 -223.014168647051 -0.000000000013 -223.014168647052 -0.000000000001 -223.014168647 12 2.040443205266e+02 -1.039017721322e+03 3.453476422569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113565. IVT= 45232 IEndB= 45232 NGot= 402653184 MDV= 393455172 LenX= 393455172 LenY= 393446267 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652918 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10104654. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.25D-15 1.85D-09 XBig12= 1.44D+02 7.16D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.25D-15 1.85D-09 XBig12= 2.07D+01 1.27D+00. 51 vectors produced by pass 2 Test12= 3.25D-15 1.85D-09 XBig12= 1.33D-01 6.69D-02. 51 vectors produced by pass 3 Test12= 3.25D-15 1.85D-09 XBig12= 4.04D-05 9.91D-04. 25 vectors produced by pass 4 Test12= 3.25D-15 1.85D-09 XBig12= 2.20D-09 7.68D-06. 2 vectors produced by pass 5 Test12= 3.25D-15 1.85D-09 XBig12= 1.01D-13 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.507 0.000 81.621 3.266 0.003 58.892 179.979 -0.011 138.199 10.108 0.006 88.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.900S 2017-07-12T03:23:22.000+02:00 -9.97647 -9.97645 -9.92575 -9.91360 -9.91359 -0.78724 -0.75455 -0.70062 -0.67837 -0.64692 -0.56987 -0.52408 -0.45323 -0.42771 -0.40716 -0.40191 -0.38798 -0.36051 -0.34361 -0.34246 -0.32163 -0.31028 -0.30902 -0.24879 -0.24459 -0.24440 -0.24054 -0.07819 -0.04801 0.02390 0.02593 0.04273 0.04956 0.05142 0.05615 0.08997 0.09829 0.10334 0.10925 0.13314 0.14621 0.15017 0.15284 0.15327 0.16827 0.18248 0.20447 0.21182 0.22465 0.25226 0.27319 0.27968 0.29435 0.29506 0.31361 0.31846 0.33645 0.38156 0.39387 0.40756 0.42447 0.43778 0.44005 0.44472 0.46021 0.47910 0.48889 0.49026 0.49890 0.66802 0.73559 0.87530 0.88323 0.95621 0.97976 1.00703 1.04759 1.05431 1.07270 1.09697 1.10712 1.17066 1.20706 1.23114 1.30964 6.28275 7.07148 22.42826 22.51311 22.60460 22.61085 22.62784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br C C C C C H H H H H H H H H H -0.033369 -0.033480 -0.275233 -0.452552 -0.452436 -0.645790 -0.645742 0.256340 0.256218 0.296367 0.296295 0.219706 0.251355 0.245629 0.219744 0.245543 0.251407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br C C C C C -0.033369 -0.033480 0.237324 -0.156185 -0.156141 0.070899 0.070952 0.00000 -3.03369034e-05 1.21402555e+00 5.37481420e-05 1.19507459e+02 -2.36210463e-04 8.16211621e+01 3.26553891e+00 2.77831702e-03 5.88918096e+01 -5.3961 -0.0004 -0.0003 0.0002 6.7632 16.0753 53.9084 86.1381 94.1689 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 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 53.9070 86.1303 94.1684 184.5142 231.0081 233.0750 256.3578 287.7064 295.4449 396.5938 422.6372 528.3128 633.0648 857.2647 859.3697 905.3379 985.8358 996.5488 1025.0003 1112.7497 1122.3553 1142.4195 1193.1790 1208.4102 1251.9097 1309.3863 1330.1693 1344.7573 1390.1322 1392.6818 1458.2682 1459.1317 1463.8924 1472.0719 1479.0626 2977.1991 2977.3643 3020.1839 3061.1194 3063.4108 3072.3604 3079.4909 3092.2378 3109.6625 3111.6702 3.4200 2.8560 11.1719 3.7849 1.2052 1.2534 3.6770 2.4816 2.4759 2.7741 1.9971 3.6374 3.1794 1.7531 2.8338 1.5746 1.4463 1.2835 1.5033 2.0167 2.5517 2.0987 1.2435 1.2673 1.2798 1.3150 1.4094 1.2824 1.2170 1.2085 1.0747 1.0456 1.0456 1.0472 1.0565 1.0399 1.0400 1.0602 1.0896 1.0897 1.0937 1.0907 1.1013 1.1006 1.1002 0.0059 0.0125 0.0584 0.0759 0.0379 0.0401 0.1424 0.1210 0.1273 0.2571 0.2102 0.5982 0.7508 0.7591 1.2330 0.7604 0.8281 0.7510 0.9306 1.4713 1.8938 1.6138 1.0431 1.0903 1.1818 1.3283 1.4692 1.3664 1.3857 1.3810 1.3465 1.3116 1.3201 1.3370 1.3618 5.4309 5.4316 5.6975 6.0158 6.0252 6.0829 6.0940 6.2047 6.2708 6.2764 0.2499 0.6595 0.6829 0.9873 0.0360 2.9491 12.4008 2.2323 0.4096 0.0418 5.8015 34.7850 12.4818 13.3035 6.4444 1.4637 27.1357 4.7934 12.1335 2.3789 2.0714 56.1643 33.6892 7.6468 9.9902 22.7123 20.3263 3.2471 32.9379 15.4268 1.9820 9.3718 10.0335 10.6404 18.5304 20.0748 16.5817 3.9510 1.0600 0.2914 35.0872 8.1828 20.4806 18.4674 28.3515 35 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 -0.03 0.04 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.00 0.01 -0.11 0.00 0.01 0.11 -0.03 0.16 -0.23 0.03 0.16 0.23 -0.07 0.01 0.00 0.07 0.01 0.00 0.00 -0.11 -0.18 0.00 -0.11 0.18 -0.04 0.18 -0.32 -0.04 0.14 -0.30 -0.02 0.29 -0.15 0.04 0.18 0.32 0.02 0.29 0.15 0.04 0.14 0.30 -0.02 -0.01 0.04 -0.02 0.01 0.04 -0.01 0.00 -0.28 -0.01 0.00 -0.09 -0.01 0.00 -0.09 0.13 -0.09 0.00 0.13 0.09 0.00 -0.01 -0.17 -0.40 -0.01 0.17 -0.40 -0.13 0.06 -0.04 -0.13 -0.06 -0.04 0.06 -0.02 -0.09 0.08 -0.17 0.20 0.34 -0.14 -0.04 0.07 0.02 -0.09 0.34 0.14 -0.04 0.08 0.17 0.20 0.21 -0.07 0.00 -0.21 -0.07 0.00 0.00 0.27 0.00 -0.03 0.20 0.08 0.03 0.20 -0.07 -0.11 0.07 0.15 0.11 0.07 -0.15 0.04 0.26 0.00 -0.04 0.26 0.01 -0.11 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