Gaussian 09 GINC-KIMIK2066 CBGUSER 000096125 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 143.9495 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26843.inp" -scrdir="/scratch/" chk=000096125.chk nprocshared=4 mem=3GB #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 000096125 1 2 3 4 5 6 7 8 9 79 14 14 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 1 1 1 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 1 2 2 2 3 3 4 5 6 4 4 6 7 5 6 5 8 9 1.8788 1.3666 1.3672 1.0112 1.3724 1.3146 1.3751 1.0808 1.0806 estimate D2E/DX2|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 4 4 6 5 1 1 2 3 3 4 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 6 2 5 5 4 8 8 3 9 9 107.4412 126.2465 126.3123 104.7554 127.0118 128.1553 104.8328 111.1681 120.9878 127.8441 111.8024 122.0927 126.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 6 6 5 5 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 1 5 1 5 3 9 3 9 4 8 2 9 3 8 3 8 179.9046 -0.0124 -0.0611 -179.9782 -0.0154 -179.9767 179.9503 -0.011 -0.0444 -179.9812 0.0361 179.9955 -179.8803 0.0511 0.0354 179.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 100 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 9 9 9 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= 861 NPrTT= 4306 LenC2= 861 LenP2D= 3540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 2.77D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02130 0.02217 0.02257 0.02335 0.02385 0.02813 0.10721 0.15926 0.16001 0.17408 0.19919 0.23544 0.30742 0.35922 0.36127 0.42667 0.45559 0.46064 0.51187 0.52536 0.62569 RFO step: Lambda=-8.47781945D-07. 1 2 3 0.00088901 0.00000129 0.00000000 0.00000151 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.63705 2.64943 2.62985 1.92649 2.65587 2.54901 2.63417 2.05224 2.05387 1.86341 2.19289 2.22689 1.85072 2.11783 2.30571 1.85964 1.91025 2.12895 2.24398 1.94075 2.15101 2.19142 -3.14134 -0.00016 -0.00001 3.14117 -0.00128 -3.14147 3.14058 0.00039 -0.00224 3.14064 0.00216 -3.14088 -3.14058 -0.00039 0.00148 -3.14151 0.00001 0.00021 -0.00030 -0.00001 -0.00009 -0.00018 0.00013 0.00000 0.00003 0.00010 -0.00006 -0.00004 0.00011 0.00013 0.00006 -0.00018 -0.00004 -0.00004 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00008 0.00000 0.00006 -0.00002 0.00013 0.00005 -0.00013 -0.00005 -0.00006 0.00002 -0.00009 0.00000 -0.00002 -0.00006 0.00034 -0.00003 0.00033 0.00024 -0.00046 -0.00002 -0.00001 0.00010 -0.00023 0.00012 -0.00001 -0.00067 0.00056 0.00011 0.00007 0.00019 -0.00026 -0.00027 0.00029 -0.00002 -0.00007 0.00007 0.00000 0.00014 0.00045 -0.00005 0.00038 -0.00012 0.00081 0.00033 -0.00077 -0.00026 -0.00038 0.00013 -0.00054 -0.00003 -0.00004 0.00055 -0.00127 -0.00003 -0.00048 -0.00067 0.00053 0.00002 0.00005 0.00021 -0.00012 -0.00010 0.00030 0.00023 0.00029 -0.00052 -0.00020 -0.00069 0.00089 0.00021 -0.00012 -0.00009 -0.00039 0.00011 0.00000 0.00050 0.00181 -0.00010 0.00141 -0.00050 0.00297 0.00130 -0.00293 -0.00096 -0.00132 0.00049 -0.00190 -0.00009 -0.00005 0.00049 -0.00094 -0.00006 -0.00015 -0.00043 0.00007 -0.00001 0.00004 0.00032 -0.00034 0.00003 0.00028 -0.00044 0.00085 -0.00042 -0.00013 -0.00050 0.00063 -0.00006 0.00017 -0.00011 -0.00046 0.00018 0.00000 0.00064 0.00225 -0.00015 0.00179 -0.00062 0.00378 0.00164 -0.00370 -0.00122 -0.00170 0.00062 -0.00244 -0.00011 3.63700 2.64991 2.62891 1.92644 2.65572 2.54859 2.63424 2.05223 2.05391 1.86373 2.19255 2.22691 1.85100 2.11740 2.30657 1.85922 1.91012 2.12845 2.24461 1.94070 2.15118 2.19131 3.14139 0.00002 -0.00001 -3.14138 0.00097 3.14156 -3.14082 -0.00023 0.00153 -3.14091 -0.00154 3.14108 3.14090 0.00023 -0.00096 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000096 0.003850 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488080e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 4 5 6 4 4 6 7 5 6 5 8 9 1.9246 1.402 1.3917 1.0195 1.4054 1.3489 1.3939 1.086 1.0869 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 4 4 6 5 1 1 2 3 3 4 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 6 2 5 5 4 8 8 3 9 9 106.7656 125.6432 127.5912 106.0385 121.343 132.1076 106.5494 109.4493 121.98 128.5706 111.1971 123.2439 125.559 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 4 4 7 7 6 6 5 5 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 1 5 1 5 3 9 3 9 4 8 2 9 3 8 3 180.0143 -0.0092 -0.0006 -180.0241 -0.0736 180.0071 -180.0583 0.0224 -0.1285 -180.0547 0.1239 180.041 180.0578 -0.0223 0.0848 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 143.9495 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; 0.000000 2.913555 0.000000 4.097759 2.220902 0.000000 1.878843 1.366566 2.266561 0.000000 2.934828 2.172679 1.372392 1.375099 0.000000 4.039637 1.367189 1.314590 2.203793 2.128522 0.000000 3.170297 1.011167 3.188408 2.126970 3.156893 2.128146 0.000000 3.259221 3.229777 2.139880 2.209707 1.080841 3.155103 4.189935 0.000000 5.009831 2.146314 2.137737 3.232877 3.183521 1.080579 2.542082 4.172289 0.000000 9.6200597 1.2810906 1.1305385 -0.97578 -0.83295 -0.78758 -0.68538 -0.58504 -0.56092 -0.51235 -0.42356 -0.41626 -0.40475 -0.37868 -0.30195 -0.28383 -0.26819 -0.22470 -0.21122 -0.04954 -0.02382 0.01218 0.02034 0.04744 0.04762 0.07366 0.11797 0.14649 0.15813 0.16892 0.21296 0.26552 0.27493 0.29928 0.33086 0.33382 0.35237 0.36248 0.38633 0.41227 0.44211 0.44728 0.46109 0.47933 0.51853 0.52461 0.57661 0.59024 0.63769 0.75073 0.77358 0.80995 0.82261 0.89639 1.02870 1.09857 1.17171 1.30744 1.42366 7.94216 22.36157 22.46041 22.62903 31.41809 31.50155 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 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 -14.07496 -13.99588 -9.98365 -9.96175 -9.92273 -0.97578 -0.83295 -0.78758 -0.68538 -0.58504 -0.56092 -0.51235 -0.42356 -0.41626 -0.40475 -0.37868 -0.30195 -0.28383 -0.26819 -0.22470 -0.21122 -0.04954 -0.02382 0.01218 0.02034 0.04744 0.04762 0.07366 0.11797 0.14649 0.15813 0.16892 0.21296 0.26552 0.27493 0.29928 0.33086 0.33382 0.35237 0.36248 0.38633 0.41227 0.44211 0.44728 0.46109 0.47933 0.51853 0.52461 0.57661 0.59024 0.63769 0.75073 0.77358 0.80995 0.82261 0.89639 1.02870 1.09857 1.17171 1.30744 1.42366 7.94216 22.36157 22.46041 22.62903 31.41809 31.50155 -0.00026 0.00003 -0.00012 -0.00042 -0.00038 0.03528 -0.13620 0.50526 0.25073 -0.01210 -0.04088 0.17490 -0.01181 -0.00042 0.13775 0.00430 -0.00001 0.00570 0.00001 0.00866 -0.00003 -0.21298 -0.00060 0.00016 -0.04305 0.02165 -0.00107 -0.02651 -0.02059 0.09294 -0.00089 -0.06844 0.06338 -0.01448 0.00007 0.13233 0.00005 -0.17188 0.06997 -0.00061 -0.03430 -0.01404 -0.00858 0.00000 -0.07078 -0.06541 -0.06124 0.00088 0.02632 -0.00001 0.09398 0.06505 -0.07461 -0.02958 0.06685 0.03456 -0.06706 -0.03211 0.01952 -0.02342 0.06220 2.34197 0.04030 0.05276 0.03010 0.02779 -0.01667 0.00232 -0.00075 0.00115 0.00303 0.00142 -0.00795 -0.07013 0.32208 0.21697 -0.01794 -0.05016 0.18335 -0.01984 -0.00031 0.12719 0.03258 0.00008 0.00738 0.00000 0.01933 -0.00011 -0.54462 -0.00150 0.00019 -0.21493 0.11499 -0.00551 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-0.04437 -0.01306 0.08553 -0.00014 0.02977 0.02174 -0.00003 0.69717 0.00104 0.14842 -0.00041 0.01604 -0.00008 0.00007 0.17326 0.07790 -0.00354 -0.08608 0.03695 0.07134 -0.00608 -0.02841 -0.09021 0.14642 0.00002 -0.01596 -0.00019 0.07489 0.11989 0.00010 0.33853 -0.63438 -0.59773 -0.00106 0.51368 -0.55287 0.01839 -0.00040 0.08860 -0.00076 0.22025 -0.05284 0.03516 0.10929 -0.14825 0.11466 0.13080 -0.00585 0.03883 -0.03034 0.06673 0.01147 0.00163 0.00333 0.00367 -0.00399 0.00509 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00008 0.00001 -0.00001 -0.00002 0.00017 0.00002 0.10846 0.00079 -0.00001 0.58759 0.00023 -0.18742 -0.00073 -0.35779 0.00086 -0.10438 0.02389 -0.00002 -0.01102 -0.23843 -0.00001 -0.00010 0.00005 0.00002 0.00008 0.00010 -0.00017 0.12228 0.00031 -0.05039 -0.00011 0.00067 -0.04935 0.00030 0.00032 0.00115 -1.23980 -0.00026 0.00090 0.00004 -0.02623 -0.00038 -0.03907 0.00001 -0.00046 0.00012 0.00013 -0.00011 -0.00012 0.00011 0.00004 -0.00004 -0.00007 -0.00013 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00105 0.00018 -0.00080 -0.00094 -0.00040 0.01247 -0.00493 -0.01096 -0.01924 0.00024 0.00330 0.01490 -0.00803 -0.00037 0.13387 -0.00054 -0.00031 -0.00143 0.00004 -0.06724 0.00035 0.71159 0.00195 -0.00037 0.30423 -0.51383 0.02413 -0.08509 -0.00568 -0.38722 0.07030 0.40255 -0.20143 0.06545 -0.00061 -1.26401 -0.00195 2.09270 -1.05800 0.00854 0.43013 0.12190 0.56880 -0.00117 0.02309 -0.33250 -0.29872 0.00223 0.12080 -0.00064 0.04210 -0.04480 0.03453 -0.10115 0.07123 -0.05056 0.08540 0.03564 -0.06537 0.20280 -0.22650 2.26708 0.06412 0.06801 0.01330 0.06455 -0.04457 0.00056 -0.00010 0.00013 0.00018 -0.00058 -0.00335 0.00238 0.00175 -0.00609 0.00253 -0.00588 -0.00843 0.02596 -0.00005 0.01262 0.00392 -0.00001 0.30725 0.00047 0.07737 -0.00021 0.02780 -0.00001 0.00025 0.31755 0.13282 -0.00609 -0.09589 0.12783 0.09015 0.33939 -0.08113 -0.61403 0.08896 -0.00032 -0.01340 -0.00006 -0.10454 0.14792 -0.00026 -0.79532 1.23324 1.03183 0.00167 -0.89050 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0.23114 -1.56362 2.83639 -1.51038 -0.41348 0.25577 0.32402 -0.44318 0.53860 -0.68687 0.58987 0.04832 0.07856 -0.01754 0.00867 -0.05914 0.00019 -0.00038 -0.00048 -0.00023 -0.00021 0.01603 0.02260 0.02258 -0.05661 -0.04635 -0.12921 -0.03484 -0.12775 0.00007 0.01391 0.24096 0.00004 -0.02245 0.00000 0.06591 -0.00005 -0.02285 -0.00009 0.00015 0.01634 0.00576 -0.00031 0.04904 -0.04270 0.06679 -0.06411 -0.06459 -0.11740 -0.02947 0.00008 0.08181 -0.00022 0.04830 -0.05977 0.00000 -0.06764 -0.21364 0.09702 0.00003 -0.08011 0.04122 0.02750 -0.00048 -0.05246 0.00051 0.06024 0.03691 -0.01931 0.09716 0.14566 0.17147 0.04199 -0.34225 -1.22042 -0.27496 0.88661 -0.14204 0.03089 0.00721 0.00108 -0.00584 0.02523 -0.00137 0.00205 0.00131 0.00290 0.00089 0.00300 -0.00185 -0.01242 -0.01340 0.01456 -0.02630 -0.01548 -0.04172 -0.00018 0.03409 0.15292 0.00008 0.00736 0.00014 0.09709 -0.00013 -0.08134 -0.00038 0.00060 -0.00787 -0.17807 0.00818 0.23304 -0.46268 0.16999 -0.30237 -0.45979 -0.76592 -0.33277 0.00223 1.68589 -0.00412 1.57401 -2.15255 0.00356 -0.23446 -2.00660 0.24261 0.00004 -0.21807 1.09384 0.78349 -0.00901 -1.93597 0.00772 -0.92515 -0.34336 -0.39718 -2.04700 -0.82962 -0.28819 -1.59914 0.65066 3.12245 0.77892 -3.12407 0.74847 -0.07944 -0.11096 -0.00115 0.04474 -0.14666 -0.00024 -0.00033 -0.00034 -0.00043 -0.00038 0.02813 0.01229 -0.01435 0.07966 0.06197 -0.05969 -0.15690 -0.16867 -0.00014 0.08269 -0.15673 0.00000 0.01038 0.00005 0.06615 -0.00012 -0.03306 -0.00002 0.00009 -0.01038 0.02337 -0.00112 0.03158 -0.11426 -0.06995 -0.03918 0.05642 -0.01260 0.08915 -0.00013 -0.11921 0.00034 -0.09801 -0.00056 -0.00010 -0.07497 -0.16987 0.08101 -0.00010 -0.14249 -0.00660 0.01431 -0.00011 -0.06927 0.00051 0.12097 0.13536 -0.00623 -0.02669 -0.04495 -0.05274 0.20346 -1.26120 0.35887 0.74964 0.08446 -0.10755 0.02206 0.03053 0.00266 0.01783 0.01303 0.00092 0.00099 0.00319 0.00099 0.00312 -0.00702 0.00510 -0.01192 0.00167 0.00843 -0.00500 -0.02939 -0.12371 -0.00014 0.06434 -0.11577 -0.00004 0.00478 0.00010 0.08972 -0.00017 0.01487 0.00024 0.00013 -0.08004 0.16028 -0.00761 0.16125 -0.54364 -0.51596 -0.44260 0.56828 -0.63039 2.17105 -0.00209 -1.97605 0.00422 -1.53691 -0.90394 0.00211 -0.14746 -0.52498 0.40253 -0.00102 -0.45391 0.25477 0.14661 -0.00206 0.10827 -0.00018 1.14497 -0.90242 2.45768 0.82191 0.45175 -0.31133 -1.16165 2.99895 -0.94513 -2.40240 -0.35497 0.77366 -0.17739 -0.04405 -0.01525 -0.06346 -0.05061 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21354 0.79708 0.91434 1.38046 1.37676 0.14868 0.52364 0.54020 0.01094 0.02187 0.01593 1.15914 0.83111 0.84224 0.67481 0.99983 1.01023 1.13262 0.05991 0.14406 0.43783 1.15979 0.83034 0.89562 0.72525 1.06410 0.99688 0.86828 0.16787 0.03971 0.29407 1.17432 0.81429 0.74783 0.52209 0.80732 0.86735 0.92085 -0.11821 0.08472 0.27776 1.17431 0.81426 0.76242 0.45049 0.83177 0.96587 0.83873 0.03088 0.16684 0.22414 1.17430 0.81436 0.77694 0.39064 0.85467 0.90782 0.85536 0.09427 0.13851 0.21747 0.49189 0.17894 0.51598 0.21568 0.51479 0.22324 1.1731 -3.2075 0.0011 3.4153 -46.5002 -37.2078 -46.1757 4.2262 0.0033 -0.0026 -3.2056 6.0867 -2.8811 4.2262 0.0033 -0.0026 -55.2468 -8.5562 -0.0165 -21.9524 -10.4593 0.0078 -23.3531 -0.0543 -0.0046 0.0066 -755.1024 -148.1628 -54.6759 20.7801 0.0109 -2.2606 -0.0023 -0.0394 0.0028 -169.6405 -150.2245 -43.7029 -0.0125 -0.0160 -2.5599 0 0 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; 0.000000 2.911542 0.000000 4.185374 2.261343 0.000000 1.924643 1.402016 2.285374 0.000000 3.040585 2.240999 1.405424 1.393943 0.000000 4.089480 1.391656 1.348880 2.242316 2.200505 0.000000 3.106123 1.019456 3.243812 2.161190 3.226909 2.169543 0.000000 3.411025 3.303354 2.184336 2.238333 1.085998 3.233484 4.263086 0.000000 5.058279 2.185481 2.169303 3.284817 3.256996 1.086861 2.611331 4.250730 0.000000 9.1364602 1.2401296 1.0919190 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 861 NPrTT= 4306 LenC2= 861 LenP2D= 3515. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 2.99D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -238.594494515144 -238.514987222649 0.079507292495 -238.651525608455 -0.136538385806 -238.665491643678 -0.013966035223 -238.675343648990 -0.009852005312 -238.675889158875 -0.000545509885 -238.675936725083 -0.000047566208 -238.675939426445 -0.000002701362 -238.675939700660 -0.000000274215 -238.675939705951 -0.000000005292 -238.675939706075 -0.000000000124 -238.675939706077 -0.000000000002 -238.675939706077 0.000000000000 -238.675939706 13 2.292390051030e+02 -9.467710063553e+02 2.809878082047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 402653184 MDV= 400024565 LenX= 400024565 LenY= 400019635 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.61537677e-01 -1.26193464e+00 4.40566859e-04 1 2 3 4 5 6 7 8 9 35 7 7 6 6 6 1 1 1 0.015874011 -0.005073177 -0.000021948 0.007855023 -0.032694512 0.000009515 -0.018773256 0.022699124 -0.000098110 0.007988302 0.015618478 -0.000018341 0.009773141 0.036923656 0.000089176 -0.023321010 -0.031852187 0.000072921 0.002442605 -0.006863894 -0.000012133 0.002413472 0.004000583 -0.000013713 -0.004252289 -0.002758070 -0.000007369 0.036923656 0.014531846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -238.682191902927 -238.682206599739 -0.000014696812 -238.682205146965 0.000001452774 -238.682207159694 -0.000002012729 -238.682207184545 -0.000000024852 -238.682207200366 -0.000000015821 -238.682207201332 -0.000000000966 -238.682207201414 -0.000000000082 -238.682207201419 -0.000000000005 -238.682207201422 -0.000000000003 -238.682207201 10 2.288104876768e+02 -9.387653008868e+02 2.772757667707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 402653184 MDV= 400024565 LenX= 400024565 LenY= 400019635 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= 2278 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 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 -14.077645 -14.003720 -9.991718 -9.969715 -9.933401 -0.955653 -0.820688 -0.778087 -0.681256 -0.580584 -0.555200 -0.507687 -0.422201 -0.404730 -0.399902 -0.384421 -0.297196 -0.282886 -0.264649 -0.226938 -0.213584 -0.061738 -0.033986 0.002096 0.017925 0.046600 0.047002 0.073499 0.109503 0.129290 0.149991 0.156029 0.212270 0.259507 0.276278 0.294963 0.329548 0.330116 0.355538 0.365248 0.372091 0.406962 0.416872 0.437236 0.449053 0.457035 0.506187 0.518936 0.558038 0.584892 0.632927 0.739300 0.770818 0.807418 0.815313 0.896440 1.028884 1.086685 1.164047 1.299804 1.405168 7.817185 22.349072 22.438992 22.607903 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0.08948 -0.11404 0.00001 0.00993 0.00023 0.08157 -0.00033 0.01363 0.00028 0.00045 -0.09268 0.14401 0.00286 0.13479 -0.73743 -0.38795 -0.23342 0.40499 -0.48080 1.90736 -0.00826 2.37352 -0.08509 -1.27936 -0.82620 0.00228 -0.09177 -0.35534 -0.05573 -0.06741 0.00080 0.50327 -0.09193 0.00037 -0.02468 -0.00184 -1.27028 -1.07955 -2.14905 1.34646 0.11928 -0.10612 -0.80178 3.06401 -0.80909 -2.45162 -0.32835 0.76280 -0.17668 -0.03611 -0.00481 -0.07782 -0.04742 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21512 0.79309 0.91065 1.37672 1.37461 0.16203 0.53226 0.54747 0.00967 0.02259 0.01660 1.15920 0.83113 0.83995 0.69690 0.98686 0.99614 1.12754 0.08166 0.16054 0.44651 1.15990 0.83028 0.89891 0.75892 1.04657 0.97338 0.86535 0.19147 0.05226 0.30510 1.17446 0.81427 0.75229 0.53443 0.77994 0.84710 0.90834 -0.09649 0.06814 0.27807 1.17437 0.81430 0.76249 0.47796 0.81585 0.95837 0.83069 0.02343 0.15823 0.23106 1.17438 0.81442 0.77763 0.40282 0.84317 0.89337 0.84247 0.08723 0.12369 0.22618 0.48733 0.18126 0.51168 0.22160 0.51045 0.22563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br N N C C C H H H 0.039185 -0.326425 -0.082137 -0.060556 -0.246762 -0.185358 0.331414 0.266715 0.263924 0.00000 4.09374796e-01 -1.21925307e+00 -7.33976753e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0405 -3.0990 -0.0019 3.2691 -46.8060 -36.8584 -46.5891 4.1411 0.0034 -0.0037 -3.3881 6.5594 -3.1713 4.1411 0.0034 -0.0037 -57.2864 -4.4548 -0.0117 -22.5232 -11.2492 -0.0117 -23.7722 1.0632 -0.0081 0.0034 -781.7873 -152.6238 -55.5700 28.1618 0.0589 8.6469 -0.0119 0.0512 0.0004 -174.9301 -155.3643 -45.4327 -0.0117 0.0207 1.1636 0 -238.6822072 3.823E-9 1.731E-4 -2.5190012,4.8767644,-2.3577632,3.0787847,0.0024974,-0.0027708 C01 [X(C3H3Br1N2)] 0.4093748 -1.2192531 -0.000734 @ 0.000007858 -0.000002901 -0.000009276 -0.000549088 0.000046650 -0.000065448 0.000153988 -0.000177138 -0.000314333 0.000377789 -0.000019175 -0.000081062 -0.000155822 0.000063135 0.000224537 0.000246938 0.000064945 0.000224573 -0.000013401 0.000011902 -0.000011650 -0.000034901 0.000011101 0.000016655 -0.000033363 0.000001481 0.000016003 143.9495 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000096125 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.9495 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9309.inp" -scrdir="/scratch/" chk=000096125-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 000096125 1 2 3 4 5 6 7 8 9 79 14 14 12 12 12 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 1 1 1 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| 0.000550 0.000173 0.002157 0.000660 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.888773e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 193.9968302051 67 151 67 21 21 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; 0.000000 2.911542 0.000000 4.185374 2.261343 0.000000 1.924644 1.402015 2.285374 0.000000 3.040585 2.241000 1.405424 1.393943 0.000000 4.089479 1.391656 1.348881 2.242315 2.200505 0.000000 3.106122 1.019457 3.243813 2.161190 3.226909 2.169544 0.000000 3.411025 3.303355 2.184337 2.238334 1.085998 3.233484 4.263086 0.000000 5.058278 2.185481 2.169303 3.284816 3.256996 1.086860 2.611331 4.250730 0.000000 C3H3BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:1.3,2.3,3.3,5.2/rA:9BrNN2C3C3C3HHH/rB:;;s1s2;s3s4;s2s3;s2;s5;s6;/rC:;;;;;;;;; 9.1364572 1.2401296 1.0919190 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= 861 NPrTT= 4306 LenC2= 861 LenP2D= 3515. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 2.99D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -238.608575668341 -238.474845923391 0.133729744950 -238.617269540098 -0.142423616707 -238.674945004997 -0.057675464899 -238.679954693697 -0.005009688699 -238.682063938906 -0.002109245209 -238.682183041138 -0.000119102232 -238.682204647720 -0.000021606582 -238.682205888977 -0.000001241257 -238.682206092162 -0.000000203185 -238.682206119895 -0.000000027733 -238.682206120108 -0.000000000213 -238.682206120112 -0.000000000004 -238.682206120 13 2.288104883445e+02 -9.387652814809e+02 2.772757568112e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3514784. IVT= 32947 IEndB= 32947 NGot= 939524096 MDV= 936895369 LenX= 936895369 LenY= 936890439 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523935 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3483080. 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 28 vectors produced by pass 0 Test12= 3.22D-15 3.33D-09 XBig12= 1.62D+02 7.83D+00. AX will form 28 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.22D-15 3.33D-09 XBig12= 4.33D+01 1.60D+00. 27 vectors produced by pass 2 Test12= 3.22D-15 3.33D-09 XBig12= 7.16D-01 3.71D-01. 27 vectors produced by pass 3 Test12= 3.22D-15 3.33D-09 XBig12= 1.11D-03 5.60D-03. 23 vectors produced by pass 4 Test12= 3.22D-15 3.33D-09 XBig12= 3.57D-07 9.74D-05. 5 vectors produced by pass 5 Test12= 3.22D-15 3.33D-09 XBig12= 1.47D-11 6.97D-07. 1 vectors produced by pass 6 Test12= 3.22D-15 3.33D-09 XBig12= 1.32D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 138 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.308 -0.304 51.615 -0.009 0.000 22.664 165.240 -7.871 102.089 -0.017 0.009 31.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.400S 2017-06-29T14:38:45.000+02:00 -14.07765 -14.00372 -9.99172 -9.96971 -9.93340 -0.95565 -0.82069 -0.77809 -0.68126 -0.58058 -0.55520 -0.50769 -0.42220 -0.40473 -0.39990 -0.38442 -0.29720 -0.28289 -0.26465 -0.22694 -0.21358 -0.06174 -0.03399 0.00210 0.01792 0.04660 0.04700 0.07350 0.10950 0.12929 0.14999 0.15603 0.21227 0.25951 0.27628 0.29496 0.32955 0.33011 0.35554 0.36525 0.37209 0.40696 0.41687 0.43724 0.44905 0.45704 0.50619 0.51894 0.55804 0.58489 0.63293 0.73930 0.77082 0.80742 0.81531 0.89644 1.02888 1.08668 1.16405 1.29980 1.40517 7.81718 22.34907 22.43899 22.60790 31.40718 31.48740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br N N C C C H H H 0.039184 -0.326423 -0.082138 -0.060555 -0.246763 -0.185359 0.331414 0.266716 0.263924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br N N C C C 0.039184 0.004990 -0.082138 -0.060555 0.019953 0.078566 0.00000 4.12308913e-01 -1.21826428e+00 -7.33934050e-04 8.83078708e+01 -3.04191677e-01 5.16151066e+01 -8.55077584e-03 -4.08873264e-04 2.26635338e+01 -10.2328 -2.9957 0.0001 0.0003 0.0006 6.0204 193.1352 240.3613 339.6110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 193.1338 240.3604 339.6110 603.3248 638.5317 656.2403 769.5521 811.3249 863.8372 940.1194 1069.7718 1101.5749 1156.7921 1224.4739 1305.6804 1358.7048 1416.2138 1485.6446 3244.3075 3252.5715 3587.1256 7.2661 5.3352 12.7749 4.3437 1.5526 1.9066 1.4207 1.3550 6.2329 7.2242 1.8228 1.7871 5.0402 1.3797 3.0007 3.3282 3.7592 3.3456 1.0971 1.1018 1.0824 0.1597 0.1816 0.8681 0.9316 0.3730 0.4838 0.4957 0.5255 2.7403 3.7619 1.2290 1.2777 3.9739 1.2188 3.0140 3.6200 4.4422 4.3507 6.8037 6.8677 8.2060 0.0142 1.8480 3.5732 0.6890 138.9045 7.4114 36.1838 36.6125 45.6224 24.2246 7.5961 14.4640 11.4502 1.3107 3.2962 16.4303 18.5750 67.8702 1.6095 1.3182 52.1590 35 7 7 6 6 6 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 0.27 0.00 0.00 -0.51 0.00 0.00 -0.23 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 -0.26 0.00 0.00 0.54 0.01 0.08 0.00 -0.21 -0.20 0.00 0.12 0.11 0.00 0.00 -0.33 0.00 0.21 -0.18 0.00 -0.14 0.09 0.00 -0.43 -0.28 0.00 0.45 -0.23 0.00 -0.28 0.26 0.00 0.27 -0.01 0.00 -0.32 0.03 0.00 -0.37 0.00 0.00 -0.20 0.03 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 -0.37 0.01 0.00 -0.42 0.01 0.00 -0.32 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.58 0.00 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.92 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 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