Gaussian 09 GINC-KIMIK2065 CBGUSER 000085798 EM64L-G09RevD.01 14-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 225.84619999999995 0 1 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24018.inp" -scrdir="/scratch/" chk=000085798.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 000085798 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 14 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 4 4 5 5 5 6 6 5 6 7 7 11 12 6 7 8 9 10 1.9606 1.9516 1.2289 1.3785 1.0149 1.0146 1.5159 1.5177 1.0943 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 1 1 1 6 6 7 2 2 2 5 5 9 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 12 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 122.7145 120.7834 116.502 108.2295 104.3485 106.1675 113.7587 111.7907 111.9075 109.8346 106.6997 105.5954 112.3254 112.9152 109.0731 123.3934 123.4226 113.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 1 1 1 7 7 7 8 8 8 1 1 6 6 8 8 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 5 3 5 2 9 10 2 9 10 2 9 10 3 4 3 4 3 4 -179.5836 -0.5291 0.5705 179.6249 176.6348 -64.7873 59.069 61.1638 179.7417 -56.402 -66.7889 51.7891 175.6454 -65.8766 115.0692 51.8593 -127.1948 179.7518 0.6977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 12 12 12 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= 1275 NPrTT= 6018 LenC2= 1267 LenP2D= 4848. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 5.73D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00597 0.01380 0.01988 0.03588 0.04483 0.04885 0.06230 0.06471 0.10919 0.15310 0.15486 0.15997 0.16109 0.16404 0.17094 0.19185 0.22454 0.23759 0.24902 0.25754 0.31092 0.33808 0.34323 0.34481 0.34872 0.45197 0.45379 0.49690 0.87237 RFO step: Lambda=-9.60609381D-08. 1 2 3 0.00234698 0.00000354 0.00000000 0.00000413 0.00000242 0.00000242 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.89945 3.84965 2.38491 2.60680 1.92499 1.92740 2.86863 2.91801 2.08094 2.07396 2.07709 2.13853 2.06575 2.07771 1.86778 1.86548 1.80439 1.96712 1.96513 1.97963 1.88222 1.83555 1.84458 1.97417 1.94394 1.97276 2.15511 2.12601 2.00206 3.12071 -0.02016 0.03204 -3.10883 -2.90801 -0.88577 1.35872 1.32939 -2.93155 -0.68706 -0.93708 1.08516 -2.95353 -1.58655 1.55434 0.46060 -2.68170 2.71964 -0.42266 -0.00006 -0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00006 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00072 -0.00011 0.00001 -0.00004 0.00009 0.00006 0.00027 0.00000 0.00013 -0.00007 -0.00029 0.00013 0.00002 -0.00021 0.00029 -0.00009 -0.00002 0.00014 -0.00012 0.00004 0.00026 0.00010 0.00007 -0.00004 -0.00038 0.00005 -0.00005 -0.00002 -0.00208 -0.00304 0.00062 -0.00034 0.00018 0.00056 0.00005 -0.00004 0.00033 -0.00017 0.00002 0.00040 -0.00010 -0.00264 -0.00170 -0.00272 -0.00178 -0.00265 -0.00171 -0.00009 0.00011 0.00006 -0.00011 0.00006 -0.00012 0.00012 -0.00017 -0.00006 -0.00016 0.00007 -0.00007 -0.00020 0.00024 -0.00004 0.00011 0.00000 -0.00009 0.00013 -0.00010 0.00007 -0.00005 0.00002 -0.00007 -0.00012 0.00016 0.00011 -0.00005 -0.00006 -0.00104 -0.00089 -0.00039 -0.00023 0.00072 0.00066 0.00072 0.00065 0.00060 0.00065 0.00076 0.00070 0.00076 -0.00082 -0.00098 -0.00085 -0.00100 -0.00084 -0.00100 -0.00009 -0.00061 -0.00005 -0.00010 0.00001 -0.00003 0.00017 0.00010 -0.00006 -0.00003 0.00001 -0.00035 -0.00007 0.00027 -0.00025 0.00041 -0.00009 -0.00011 0.00027 -0.00022 0.00011 0.00021 0.00013 0.00000 -0.00017 -0.00022 0.00017 -0.00009 -0.00007 -0.00313 -0.00393 0.00022 -0.00057 0.00090 0.00122 0.00077 0.00061 0.00094 0.00049 0.00078 0.00110 0.00066 -0.00346 -0.00268 -0.00357 -0.00279 -0.00349 -0.00271 3.89937 3.84904 2.38486 2.60669 1.92500 1.92738 2.86880 2.91811 2.08088 2.07393 2.07709 2.13818 2.06568 2.07797 1.86754 1.86589 1.80430 1.96702 1.96540 1.97941 1.88233 1.83576 1.84471 1.97417 1.94378 1.97254 2.15528 2.12592 2.00199 3.11758 -0.02409 0.03226 -3.10941 -2.90711 -0.88455 1.35949 1.33001 -2.93062 -0.68657 -0.93629 1.08627 -2.95287 -1.59001 1.55166 0.45703 -2.68449 2.71615 -0.42537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000027 0.009017 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.354410e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 4 4 5 5 5 6 6 5 6 7 7 11 12 6 7 8 9 10 2.0635 2.0371 1.262 1.3795 1.0187 1.0199 1.518 1.5441 1.1012 1.0975 1.0991 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 7 7 11 1 1 1 6 6 7 2 2 2 5 5 9 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 12 12 6 7 8 7 8 8 5 9 10 9 10 10 4 5 5 122.529 118.359 119.0439 107.0161 106.8843 103.3839 112.7079 112.5936 113.4242 107.8435 105.1694 105.6867 113.1115 111.3798 113.0309 123.4788 121.8114 114.7098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 11 11 12 12 1 1 1 7 7 7 8 8 8 1 1 6 6 8 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 5 3 5 2 9 10 2 9 10 2 9 10 3 4 3 4 3 178.8036 -1.1552 1.8357 -178.123 -166.6167 -50.7509 77.849 76.1685 -167.9657 -39.3658 -53.6905 62.1752 -169.2248 -90.9024 89.057 26.3903 -153.6502 155.8237 -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 0 225.84619999999995 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.632072 0.000000 3.201999 3.727595 0.000000 3.706281 3.820471 2.296800 0.000000 1.960621 2.848607 2.422526 2.418801 0.000000 2.828720 1.951612 3.014904 3.576466 1.515940 0.000000 2.760884 3.259131 1.228945 1.378478 1.517747 2.540780 0.000000 2.497246 3.100194 3.307691 2.481422 1.094267 2.174184 2.177226 0.000000 3.059840 2.496521 4.048299 4.438816 2.180556 1.093983 3.497432 2.499875 0.000000 3.014100 2.481071 2.821072 4.064805 2.188282 1.094647 2.813760 3.099496 1.782608 0.000000 3.914551 3.951460 3.211194 1.014893 2.581734 3.786524 2.107702 2.191174 4.468870 4.494859 0.000000 4.523627 4.499969 2.578776 1.014590 3.371083 4.443625 2.088343 3.495666 5.371424 4.803687 1.725794 0.000000 1.9004436 0.5580674 0.4709593 -0.98440 -0.85234 -0.80867 -0.76513 -0.68186 -0.61922 -0.54707 -0.50505 -0.48408 -0.43539 -0.40850 -0.39665 -0.36942 -0.36185 -0.33762 -0.26720 -0.26307 -0.25760 -0.25262 -0.24580 -0.22540 -0.08439 -0.04732 -0.00795 0.00974 0.02577 0.04514 0.05608 0.05817 0.06416 0.08197 0.09339 0.11836 0.12588 0.14809 0.17094 0.18419 0.22975 0.26148 0.28444 0.29913 0.32775 0.34279 0.35442 0.37259 0.38062 0.39721 0.42258 0.42878 0.44513 0.45193 0.46641 0.48436 0.49806 0.51378 0.53240 0.61973 0.66799 0.76940 0.79758 0.86272 0.90613 0.93163 0.93897 1.03804 1.06505 1.09451 1.15794 1.30720 1.66394 5.67969 7.51615 22.37563 22.51533 22.58849 31.42214 41.54036 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 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 -18.75106 -14.03909 -10.02652 -9.98661 -9.96864 -0.98440 -0.85234 -0.80867 -0.76513 -0.68186 -0.61922 -0.54707 -0.50505 -0.48408 -0.43539 -0.40850 -0.39665 -0.36942 -0.36185 -0.33762 -0.26720 -0.26307 -0.25760 -0.25262 -0.24580 -0.22540 -0.08439 -0.04732 -0.00795 0.00974 0.02577 0.04514 0.05608 0.05817 0.06416 0.08197 0.09339 0.11836 0.12588 0.14809 0.17094 0.18419 0.22975 0.26148 0.28444 0.29913 0.32775 0.34279 0.35442 0.37259 0.38062 0.39721 0.42258 0.42878 0.44513 0.45193 0.46641 0.48436 0.49806 0.51378 0.53240 0.61973 0.66799 0.76940 0.79758 0.86272 0.90613 0.93163 0.93897 1.03804 1.06505 1.09451 1.15794 1.30720 1.66394 5.67969 7.51615 22.37563 22.51533 22.58849 31.42214 41.54036 0.00008 -0.00006 -0.00050 0.00000 -0.00028 0.02077 0.04505 0.28727 -0.35669 0.37219 0.05495 0.08764 -0.06043 -0.02562 -0.13052 -0.06803 -0.01058 0.00033 0.00833 -0.05025 0.00267 0.00573 -0.00200 0.00070 0.00549 0.00385 0.16275 -0.00443 -0.06377 -0.05299 0.02343 0.02212 -0.00574 -0.05028 0.00374 0.00517 0.01207 0.05184 -0.03299 0.01509 -0.00346 -0.00017 0.03290 0.05757 -0.01392 0.08878 0.01144 -0.06972 0.05487 0.01136 -0.06713 -0.04189 -0.11344 0.01921 0.00698 -0.00393 -0.00451 -0.01189 0.03993 -0.01411 0.02255 -0.10897 -0.04185 -0.01139 0.01032 0.05107 -0.00037 0.03640 -0.06755 -0.04497 0.00069 0.00404 0.05720 0.01758 0.04924 -1.38305 -1.76598 0.05475 -0.01055 -0.02613 0.00759 -0.01252 -0.00001 0.00001 0.00135 0.00233 0.00067 0.00169 0.02333 0.15456 -0.21848 0.27262 0.04499 0.07952 -0.06448 -0.03324 -0.16489 -0.08206 -0.00593 0.01193 0.01888 -0.08849 0.02036 0.02325 0.02970 0.00374 -0.00930 0.02281 0.44936 -0.06435 -0.19821 -0.21362 0.10660 -0.03121 0.00327 -0.27204 0.02076 -0.08924 0.14286 0.34694 -0.05026 0.08709 -0.06085 0.03445 0.14232 -0.01303 -0.00060 -0.07289 0.01754 -0.64119 0.65071 -0.34857 -0.79514 0.11779 -0.24182 0.08924 0.11488 -0.12284 0.27090 -0.01504 -0.15644 -0.27365 0.44916 -0.33568 0.37401 -0.13136 0.02492 0.36985 -0.05895 0.17142 -0.48538 -0.00526 0.05201 0.08095 0.31152 0.21236 -0.16469 1.95305 2.91777 -0.15187 -0.01485 -0.02019 -0.00623 0.00498 -0.00001 0.00007 -0.00001 -0.00051 0.00015 -0.00381 -0.01031 -0.05561 0.04111 0.01357 -0.01256 0.04086 -0.05871 -0.00914 -0.12119 -0.20905 -0.00151 0.03458 0.02695 -0.26088 0.40883 -0.02763 -0.32762 0.01760 0.01462 -0.08320 -0.30802 -0.06382 0.10527 0.02672 -0.09571 0.17013 0.07192 0.08456 0.09573 0.01489 -0.04857 -0.05137 -0.06131 -0.06124 -0.02499 0.01220 0.00544 0.02399 -0.09637 -0.06274 -0.05368 -0.19623 0.02315 0.03604 -0.19588 -0.08024 -0.61445 0.57098 -0.11239 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-0.03051 -0.00578 -0.00002 0.00018 0.00013 -0.00003 -0.00004 0.02514 0.10768 -0.04081 0.01163 0.04875 0.10370 -0.06508 0.16888 0.15172 0.02365 -0.09851 0.01670 -0.02307 0.05244 -0.02718 -0.01007 -0.00318 0.01349 0.00057 -0.00105 0.02058 0.01124 -0.01012 -0.03596 0.01376 0.03335 0.00115 0.00780 0.00403 -0.00926 -0.12918 -0.09712 -0.02205 -0.03157 0.02728 -0.05373 -0.01860 -0.10547 -0.02390 -0.06151 0.03527 0.06083 -0.03794 0.00786 0.08244 -0.10197 0.14188 0.09430 0.04740 -0.04818 0.10360 0.00848 -0.09811 0.05730 0.01890 -0.02114 0.01906 -0.06935 -0.05573 0.30726 -0.29592 -0.81577 0.29014 0.14644 -0.77187 -0.15496 -0.11456 0.39552 -0.68308 0.03230 0.01768 0.06122 -0.00284 0.00467 0.00073 -0.01036 -0.00092 -0.00003 0.00070 0.00040 0.00149 0.00019 0.01384 -0.00221 -0.01607 0.00720 0.01405 0.04064 -0.04039 0.07612 0.06143 0.01808 -0.07654 0.02904 -0.02844 0.07331 -0.04773 -0.04281 0.00443 0.02200 -0.00127 -0.00945 0.01732 0.02500 -0.03263 -0.17451 0.16542 0.32862 0.04908 0.11143 0.15806 -0.02075 -1.18006 -1.41153 -0.01693 -0.29095 0.95200 -0.33996 -0.17782 -0.21287 -0.29293 -0.70672 -0.02331 0.01748 0.01972 -0.30976 0.05750 -0.45175 0.22116 0.28202 0.00313 -0.27854 0.49698 -0.00186 0.00860 0.24030 -0.06740 -0.19343 0.65522 -1.17208 0.00640 -1.84955 0.33553 1.55413 0.36602 -0.57899 0.36821 -0.32043 -0.24548 0.11133 0.65951 -0.20867 -0.04415 -0.10432 -0.04446 -0.02647 -0.04648 -0.03733 -0.01576 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.21533 0.76962 1.17021 1.12410 1.36047 0.36814 0.32357 0.51025 0.02491 0.02305 0.02659 1.21327 0.76801 1.17995 1.12415 1.36295 0.38517 0.31730 0.54186 0.02380 0.02195 0.02543 1.13247 0.85921 0.97480 0.83724 1.07700 1.25803 1.06460 0.36869 0.41680 0.20311 1.15914 0.83129 0.82921 0.72016 1.14333 1.01879 0.98115 0.47879 0.26081 0.17877 1.17445 0.81397 0.73021 0.75238 0.82625 0.81144 0.94939 0.09458 0.16451 0.27894 1.17439 0.81414 0.72859 0.79265 0.80801 0.84151 0.97704 0.09112 0.16895 0.26440 1.17451 0.81418 0.79168 0.17823 0.77969 0.85585 0.86419 0.13763 0.09453 -0.00008 0.51510 0.17192 0.51054 0.18278 0.50563 0.15871 0.49499 0.18443 0.48927 0.16582 0.0245 0.4843 -3.8738 3.9040 -63.8988 -55.2401 -59.7774 5.1635 -3.7235 -5.5867 -4.2601 4.3987 -0.1386 5.1635 -3.7235 -5.5867 49.2532 58.1191 -4.0148 18.5610 15.9343 1.8245 11.6609 15.7251 -2.3897 -5.7371 -1002.3988 -621.3270 -179.2768 85.0188 10.3615 115.1991 -19.3150 -5.2929 -17.6078 -235.9852 -203.6339 -141.6492 -9.4669 -2.7968 37.9427 0 0 0 0 0 0 0 0 0 0 0 0 225.84619999999995 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.758099 0.000000 3.606197 3.714821 0.000000 3.575865 4.342461 2.327305 0.000000 2.063502 2.889548 2.455937 2.463358 0.000000 2.897542 2.037150 2.869632 3.742072 1.518013 0.000000 2.914328 3.459347 1.262041 1.379457 1.544145 2.549215 0.000000 2.553939 3.006641 3.340033 2.613034 1.101184 2.191213 2.224617 0.000000 2.984643 2.554319 3.908231 4.621081 2.194709 1.097494 3.512403 2.592349 0.000000 3.233284 2.562990 2.490254 4.028155 2.174626 1.099147 2.673299 3.099926 1.832075 0.000000 3.584582 4.607829 3.245870 1.018659 2.629664 4.046659 2.109927 2.372377 4.766391 4.555503 0.000000 4.405115 5.048430 2.564985 1.019938 3.403988 4.573238 2.068762 3.625201 5.519127 4.697507 1.756911 0.000000 1.7110969 0.5264594 0.4384664 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= 82 82 82 82 82 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1275 NPrTT= 6018 LenC2= 1266 LenP2D= 4820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 6.09D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -273.591574585556 -273.087241861903 0.504332723653 -273.498208198493 -0.410966336591 -273.742776117984 -0.244567919491 -273.746260805870 -0.003484687885 -273.748172278160 -0.001911472290 -273.748518649324 -0.000346371164 -273.748629438346 -0.000110789022 -273.748633455345 -0.000004016999 -273.748633989798 -0.000000534453 -273.748634028219 -0.000000038421 -273.748634031012 -0.000000002793 -273.748634031064 -0.000000000053 -273.748634031065 -0.000000000001 -273.748634031 14 2.551450870408e+02 -1.150577583686e+03 3.611344564580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734438. IVT= 39730 IEndB= 39730 NGot= 402653184 MDV= 396821549 LenX= 396821549 LenY= 396814384 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.63464298e-03 1.90554875e-01 -1.52407136e+00 1 2 3 4 5 6 7 8 9 10 11 12 35 35 8 7 6 6 6 1 1 1 1 1 0.014378828 -0.024194433 0.000748966 -0.017911968 0.018109758 -0.005196334 0.006414934 0.005475196 0.043838442 0.002413415 0.002986272 -0.009253519 -0.008901426 0.002993712 -0.003500067 0.006182999 -0.014771637 0.006729700 -0.005495577 0.011575996 -0.031801789 -0.002561152 -0.000623025 -0.004351668 -0.000016323 -0.003439129 -0.003273624 0.005215380 0.001032257 0.003072305 -0.001832871 -0.002025576 -0.002934094 0.002113762 0.002880610 0.005921683 0.043838442 0.012121558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -273.757958817091 -273.758025345091 -0.000066528001 -273.758024132561 0.000001212530 -273.758025809555 -0.000001676994 -273.758025886377 -0.000000076823 -273.758025929867 -0.000000043489 -273.758025930410 -0.000000000543 -273.758025930441 -0.000000000031 -273.758025930447 -0.000000000006 -273.758025930 9 2.547867693288e+02 -1.139637293506e+03 3.558880392848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734438. IVT= 39730 IEndB= 39730 NGot= 402653184 MDV= 396821549 LenX= 396821549 LenY= 396814384 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= 3403 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 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 -18.758631 -14.047229 -10.034697 -9.996584 -9.972168 -0.972645 -0.854494 -0.793712 -0.749993 -0.686398 -0.616871 -0.548626 -0.512066 -0.480580 -0.426206 -0.401367 -0.396598 -0.368381 -0.360535 -0.328789 -0.268721 -0.266386 -0.256977 -0.253833 -0.249020 -0.228767 -0.112390 -0.064070 -0.015189 0.007976 0.027973 0.043225 0.049171 0.058829 0.063508 0.073309 0.086403 0.114860 0.125352 0.151260 0.162864 0.191578 0.218720 0.255552 0.279316 0.299470 0.318511 0.336831 0.356750 0.369717 0.380882 0.395020 0.426089 0.433015 0.441975 0.446363 0.462405 0.478726 0.487872 0.502984 0.530056 0.606921 0.672844 0.761987 0.789197 0.847583 0.885356 0.918704 0.936118 1.036961 1.076618 1.099092 1.158724 1.301388 1.650809 5.479165 7.086555 22.361446 22.493419 22.577100 31.419596 41.527947 29.117461 22.045955 15.959135 15.958392 15.957876 2.491278 2.128429 1.017937 0.599553 1.050704 1.453751 1.606432 1.314826 1.254622 1.003600 1.244732 1.569600 1.318280 1.930391 1.059265 0.816878 0.862217 0.763758 1.268861 1.347147 2.252303 1.434612 1.516880 1.632309 0.756192 0.463786 0.268927 0.568967 0.503243 0.251148 0.840260 1.204228 1.284751 1.351589 1.335566 1.206500 1.510391 1.189574 1.246989 1.540166 1.329287 1.907127 1.523644 1.509851 1.689202 1.491359 1.882764 1.455840 1.139423 1.371746 1.341537 1.498981 1.732483 2.746177 2.097445 1.667271 2.281742 2.167921 2.677866 2.853250 2.789301 2.924131 3.061699 3.029393 2.645839 2.797785 2.653187 2.626335 3.362635 5.126241 2.865093 3.269824 57.395214 57.395179 57.373703 80.073939 105.845614 2.547867693288D+02 PT316.200S 2017-06-14T03:11:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O N C C C H H H H H 0.083752 0.036168 -0.191950 -0.601440 -0.596119 -0.660800 0.309594 0.312980 0.306681 0.335651 0.320575 0.344906 0.00000 -0.97265 -0.85449 -0.79371 -0.74999 -0.68640 -0.61687 -0.54863 -0.51207 -0.48058 -0.42621 -0.40137 -0.39660 -0.36838 -0.36053 -0.32879 -0.26872 -0.26639 -0.25698 -0.25383 -0.24902 -0.22877 -0.11239 -0.06407 -0.01519 0.00798 0.02797 0.04322 0.04917 0.05883 0.06351 0.07331 0.08640 0.11486 0.12535 0.15126 0.16286 0.19158 0.21872 0.25555 0.27932 0.29947 0.31851 0.33683 0.35675 0.36972 0.38088 0.39502 0.42609 0.43301 0.44197 0.44636 0.46241 0.47873 0.48787 0.50298 0.53006 0.60692 0.67284 0.76199 0.78920 0.84758 0.88536 0.91870 0.93612 1.03696 1.07662 1.09909 1.15872 1.30139 1.65081 5.47916 7.08655 22.36145 22.49342 22.57710 31.41960 41.52795 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 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 -18.75863 -14.04723 -10.03470 -9.99658 -9.97217 -0.97265 -0.85449 -0.79371 -0.74999 -0.68640 -0.61687 -0.54863 -0.51207 -0.48058 -0.42621 -0.40137 -0.39660 -0.36838 -0.36053 -0.32879 -0.26872 -0.26639 -0.25698 -0.25383 -0.24902 -0.22877 -0.11239 -0.06407 -0.01519 0.00798 0.02797 0.04322 0.04917 0.05883 0.06351 0.07331 0.08640 0.11486 0.12535 0.15126 0.16286 0.19158 0.21872 0.25555 0.27932 0.29947 0.31851 0.33683 0.35675 0.36972 0.38088 0.39502 0.42609 0.43301 0.44197 0.44636 0.46241 0.47873 0.48787 0.50298 0.53006 0.60692 0.67284 0.76199 0.78920 0.84758 0.88536 0.91870 0.93612 1.03696 1.07662 1.09909 1.15872 1.30139 1.65081 5.47916 7.08655 22.36145 22.49342 22.57710 31.41960 41.52795 0.00007 0.00004 -0.00055 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-0.18926 0.10689 -0.07610 -0.20176 0.15675 0.14634 -0.17688 -0.42228 0.72042 -0.44289 -0.09961 1.07175 -2.01170 0.77338 1.15200 -0.38671 0.21283 -0.55878 -0.44144 -0.26848 0.16658 0.22774 -0.65473 0.11898 -0.42969 0.69062 0.01190 -0.12872 -0.19574 0.28312 0.02399 0.06586 -0.47659 -0.11075 -0.28168 0.26984 -0.62121 0.18530 -0.31568 1.38961 -0.06017 1.12732 -2.11397 -1.34480 -0.28361 0.01143 0.11322 0.31874 -0.08756 -0.09206 0.10237 -0.01242 0.00550 -0.00007 0.00007 -0.00021 -0.00012 -0.00015 0.02519 0.11999 -0.02210 0.00934 0.01716 0.05398 -0.17570 -0.18755 -0.05882 -0.00119 0.05407 -0.02582 -0.00358 -0.06860 0.01091 0.01297 0.01243 0.00804 0.00572 -0.00100 0.04667 -0.00082 -0.00259 -0.01692 0.05908 0.00904 -0.00538 -0.08000 0.03941 0.00726 0.06112 0.09616 0.09477 0.02680 -0.01084 -0.00591 -0.01800 0.06272 -0.09551 -0.11131 -0.00991 0.00854 0.01963 -0.06588 -0.06123 -0.11700 0.01876 -0.01356 -0.03362 -0.12519 -0.01427 0.02333 0.06169 -0.09435 -0.20486 -0.17567 -0.08353 -0.08009 -0.01778 -0.26999 -0.12982 0.72702 0.37209 -0.22496 0.97760 0.24282 0.05276 -0.24186 -0.37727 0.24195 -0.03267 -0.06716 0.01512 0.00164 -0.00311 -0.00380 0.00961 0.00024 0.00056 -0.00094 -0.00001 0.00081 -0.01192 0.01253 -0.00101 -0.00375 -0.00341 0.01060 -0.08969 -0.09470 -0.03158 -0.00318 0.03525 -0.03075 -0.01118 -0.08737 -0.00594 0.02630 0.02846 0.01068 -0.00347 -0.00193 0.06753 0.01012 -0.03170 -0.24938 0.69911 -0.07366 0.06503 -0.62886 0.19671 0.10750 0.45173 1.43148 0.92473 -0.03087 -0.12111 -0.25447 -0.58279 -0.49735 -0.49848 -0.81276 0.03182 -0.35584 0.25920 -0.10629 0.27778 -0.40988 0.18039 -0.03911 -0.05710 -0.38064 -0.05324 0.01842 0.20243 -0.24467 -0.49768 -0.41566 -0.17354 0.82354 0.26890 2.13393 0.71499 -1.41030 -1.04137 0.47360 0.04920 -0.45545 -0.05379 0.17672 0.68327 -0.04151 -0.15952 0.05062 0.02108 -0.04323 0.01959 -0.02879 0.00262 -0.00001 0.00021 0.00015 -0.00006 -0.00005 0.02992 0.10858 -0.03247 0.01295 0.04092 0.10769 -0.04772 0.18870 0.13996 0.00918 -0.09162 -0.03045 -0.00763 0.05374 -0.01251 -0.00592 -0.00393 -0.00565 0.00487 0.00016 0.01725 -0.00498 -0.00510 -0.01808 0.04482 0.02544 0.00156 -0.03545 0.03170 -0.01546 0.12988 -0.10156 -0.03931 0.00991 0.02051 -0.02785 -0.05844 -0.09930 -0.04968 -0.02677 0.03688 -0.09510 0.01273 -0.01709 0.09012 -0.13062 -0.10854 0.03156 0.01187 -0.04943 -0.02250 0.05906 0.03858 -0.08805 -0.07539 -0.02952 0.03563 -0.10888 0.06105 0.38181 0.16814 0.71218 0.40299 0.04540 -0.86612 -0.17737 0.08588 -0.04365 -0.76775 0.02387 0.03853 0.00835 -0.00329 0.00638 0.00153 -0.01195 -0.00187 0.00004 0.00061 0.00041 0.00148 0.00071 0.01316 -0.00055 -0.01954 0.00302 0.01593 0.04180 -0.03046 0.08540 0.06095 0.00552 -0.08379 -0.01093 -0.01618 0.06980 -0.03607 -0.02873 -0.00420 -0.00510 0.00045 -0.00046 0.01975 -0.00782 -0.02220 -0.08298 0.29983 0.27667 -0.01589 -0.27670 0.37351 -0.18623 1.05769 -1.36448 -0.27418 0.50554 0.83759 -0.02298 -0.36991 -0.21867 -0.53900 -0.31038 -0.03899 -0.00308 0.10328 -0.40663 0.08465 -0.67570 -0.13268 0.14140 -0.07167 -0.33074 0.01087 0.26366 0.24388 0.00069 -0.01847 0.03502 0.61213 -1.04882 -0.21792 -1.99931 -0.33741 -0.85095 -1.40417 -0.28693 0.12065 -0.42855 -0.04607 -0.05672 0.62713 -0.25635 -0.01577 0.13113 -0.05336 -0.04592 -0.02555 -0.03304 -0.01923 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.21724 0.76810 1.15235 1.11600 1.36818 0.38263 0.34992 0.54444 0.02329 0.02228 0.02860 1.21520 0.76750 1.09253 1.20522 1.35070 0.33416 0.41043 0.54529 0.02376 0.02301 0.02681 1.13254 0.85916 0.97673 0.85740 1.10952 1.22353 1.03899 0.39473 0.41969 0.21612 1.15913 0.83130 0.82712 0.72938 1.11734 1.03960 0.98350 0.43402 0.29035 0.18614 1.17458 0.81396 0.73481 0.75609 0.79342 0.78676 0.95065 0.11910 0.15778 0.25485 1.17448 0.81413 0.73209 0.80178 0.75523 0.86655 0.96364 0.08911 0.20788 0.22421 1.17458 0.81423 0.79286 0.20300 0.77878 0.83567 0.85399 0.12653 0.09376 -0.00450 0.50938 0.16963 0.50755 0.19048 0.50074 0.16604 0.49126 0.17876 0.48567 0.16655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O N C C C H H H H H 0.026957 0.005401 -0.228418 -0.597887 -0.541996 -0.629102 0.331096 0.320989 0.301979 0.333222 0.329976 0.347783 0.00000 4.92527968e-01 1.96509417e-01 -1.41700260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2519 0.4995 -3.6017 3.8456 -62.9796 -56.8842 -59.9772 6.0647 -3.2878 -6.0993 -3.0326 3.0628 -0.0302 6.0647 -3.2878 -6.0993 72.9901 59.8978 14.7485 26.8461 24.6856 5.5023 21.0151 17.4850 4.3407 -4.9179 -1135.3483 -615.6029 -207.1504 51.3867 44.6321 89.3490 -51.5844 28.5960 -59.1378 -254.4716 -225.9784 -150.8891 -23.4955 4.1018 29.7389 0 -273.7580259 6.873E-9 3.317E-5 -2.2546589,2.2771161,-0.0224571,4.5089588,-2.4443786,-4.5346913 C01 [X(C3H5Br2N1O1)] 0.492528 0.1965094 -1.4170026 @ -0.000060303 0.000023946 -0.000017945 0.000051398 -0.000048235 0.000023424 -0.000015108 -0.000023974 -0.000002321 -0.000040951 0.000044004 -0.000005559 0.000051152 0.000030511 -0.000064534 -0.000069860 -0.000023261 0.000022677 0.000066736 0.000029682 -0.000028181 0.000021311 0.000012797 0.000012779 0.000011347 0.000003653 0.000012304 0.000016195 -0.000009146 -0.000001502 0.000000082 -0.000039615 0.000016381 -0.000031999 -0.000000362 0.000032476 225.84619999999995 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000085798 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.84619999999995 0 1 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1438.inp" -scrdir="/scratch/" chk=000085798-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 000085798 1 2 3 4 5 6 7 8 9 10 11 12 79 79 16 14 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 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 (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| 0.000204 0.000060 0.010095 0.004319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 255.2044675260 82 178 82 26 26 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 225.84619999999995 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 0.000000 4.758098 0.000000 3.606197 3.714822 0.000000 3.575864 4.342462 2.327305 0.000000 2.063501 2.889549 2.455937 2.463358 0.000000 2.897541 2.037150 2.869633 3.742072 1.518013 0.000000 2.914328 3.459348 1.262042 1.379457 1.544145 2.549215 0.000000 2.553937 3.006641 3.340033 2.613034 1.101184 2.191212 2.224617 0.000000 2.984643 2.554319 3.908231 4.621081 2.194709 1.097493 3.512403 2.592348 0.000000 3.233284 2.562990 2.490254 4.028156 2.174626 1.099148 2.673299 3.099925 1.832076 0.000000 3.584582 4.607829 3.245869 1.018659 2.629664 4.046659 2.109927 2.372377 4.766390 4.555503 0.000000 4.405115 5.048431 2.564985 1.019938 3.403987 4.573239 2.068762 3.625201 5.519127 4.697507 1.756912 0.000000 C3H5Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 225.84619999999995 AuxInfo=1/0/N:6,5,7,2,1,4,3/CRV:3.3,7.1/rA:12BrBrO1NCCC3HHHHH/rB:;;;s1;s2s5;s3s4s5;s5;s6;s6;s4;s4;/rC:;;;;;;;;;;;; 1.7110968 0.5264594 0.4384664 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= 1275 NPrTT= 6018 LenC2= 1266 LenP2D= 4820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 6.09D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -273.604417181965 -273.070445088857 0.533972093108 -273.512361135479 -0.441916046622 -273.749262212957 -0.236901077478 -273.755619931611 -0.006357718654 -273.757272473955 -0.001652542343 -273.757956852103 -0.000684378149 -273.758023657198 -0.000066805094 -273.758026800672 -0.000003143474 -273.758027537805 -0.000000737133 -273.758027567448 -0.000000029643 -273.758027570750 -0.000000003302 -273.758027570828 -0.000000000079 -273.758027570832 -0.000000000004 -273.758027570834 -0.000000000002 -273.758027571 15 2.547867461150e+02 -1.139637279119e+03 3.558880379073e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734570. IVT= 39862 IEndB= 39862 NGot= 402653184 MDV= 396821417 LenX= 396821417 LenY= 396814252 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652978 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6701851. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 2.03D+02 8.94D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 5.01D+01 1.63D+00. 36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 3.36D-01 1.11D-01. 36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 1.73D-04 2.05D-03. 26 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 1.82D-08 2.98D-05. 3 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 1.59D-12 1.66D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 174 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.770 -10.788 60.912 1.824 -4.483 52.666 197.241 -32.878 89.071 3.538 -7.540 107.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT180.500S 2017-06-14T03:12:43.000+02:00 -18.75863 -14.04723 -10.03470 -9.99658 -9.97217 -0.97264 -0.85449 -0.79371 -0.75000 -0.68640 -0.61687 -0.54863 -0.51207 -0.48058 -0.42621 -0.40137 -0.39660 -0.36838 -0.36053 -0.32879 -0.26872 -0.26639 -0.25697 -0.25384 -0.24902 -0.22877 -0.11239 -0.06407 -0.01519 0.00799 0.02795 0.04322 0.04924 0.05884 0.06347 0.07330 0.08640 0.11486 0.12536 0.15126 0.16286 0.19157 0.21872 0.25554 0.27932 0.29944 0.31849 0.33682 0.35670 0.36974 0.38086 0.39501 0.42610 0.43299 0.44194 0.44637 0.46237 0.47878 0.48787 0.50298 0.53005 0.60694 0.67284 0.76198 0.78920 0.84760 0.88536 0.91871 0.93612 1.03697 1.07662 1.09908 1.15874 1.30136 1.65080 5.47914 7.08653 22.36144 22.49342 22.57710 31.41960 41.52795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O N C C C H H H H H 0.026934 0.005445 -0.228388 -0.597868 -0.541933 -0.629246 0.331072 0.320985 0.301999 0.333243 0.329977 0.347780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br O N C C C 0.026934 0.005445 -0.228388 0.079888 -0.220948 0.005996 0.331072 0.00000 5.27750582e-01 2.64470876e-01 -1.39303110e+00 1.09770321e+02 -1.07880565e+01 6.09118350e+01 1.82447411e+00 -4.48252461e+00 5.26664297e+01 -6.7517 0.0001 0.0002 0.0005 4.8155 7.3127 51.5102 78.4691 126.4295 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 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 51.4838 78.4586 126.4291 151.3381 186.5627 258.2967 433.1480 478.6182 508.2118 569.8374 590.9466 635.6014 743.9865 764.1692 923.3427 1056.3817 1082.3198 1136.0019 1157.7158 1231.9481 1282.2331 1371.3480 1423.0003 1601.0304 1657.6582 3081.4136 3087.1694 3180.0832 3520.4968 3672.2200 4.8887 8.5046 7.1859 6.3295 20.0000 3.1978 3.0418 1.7537 1.7573 3.7618 3.1256 1.7273 4.9385 2.9475 1.5498 1.7047 2.1532 1.1541 1.4932 1.1997 1.5910 2.6378 1.1151 1.4015 3.7511 1.0608 1.0827 1.1126 1.0453 1.1045 0.0076 0.0308 0.0677 0.0854 0.4101 0.1257 0.3362 0.2367 0.2674 0.7197 0.6431 0.4111 1.6105 1.0141 0.7785 1.1208 1.4861 0.8775 1.1791 1.0728 1.5412 2.9227 1.3304 2.1166 6.0730 5.9344 6.0797 6.6290 7.6329 8.7755 12.0841 1.9517 1.9164 5.2017 0.7477 15.8857 24.2384 44.8091 25.4043 41.1816 114.8197 139.8344 0.9626 3.4211 10.9637 1.2573 2.7921 10.0480 9.0034 11.3635 60.5495 83.6553 29.2177 46.9905 286.8381 4.6467 4.8033 0.3353 50.1318 34.2073 35 35 8 7 6 6 6 1 1 1 1 1 -0.02 0.01 -0.05 -0.02 -0.05 0.02 -0.24 0.11 -0.06 0.39 -0.01 0.09 -0.02 0.05 0.03 -0.01 0.06 0.06 0.03 0.05 0.02 -0.05 0.05 0.04 0.03 0.06 0.13 -0.04 0.12 0.05 0.66 -0.07 0.18 0.46 -0.02 0.10 0.07 0.02 0.02 0.03 0.12 0.07 -0.42 -0.18 -0.13 -0.03 -0.10 0.01 0.02 -0.13 -0.11 0.03 -0.22 -0.19 -0.16 -0.14 -0.08 0.11 -0.12 -0.12 -0.08 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2303.52 2385.00 4433.46 4441.74 4575.42 5065.20 5283.50 0.082108 0.090534 0.091478 0.045824 -273.675919 -273.667494 -273.666549 -273.712204 56.811 28.049 96.088 0.000 0.000 0.000 0.889 2.981 42.186 0.889 2.981 31.077 55.033 22.087 22.825 1 0.596 1.977 4.760 2 0.600 1.964 3.929 3 0.611 1.927 3.000 4 0.619 1.901 2.655 5 0.632 1.858 2.262 6 0.667 1.749 1.673 7 0.794 1.398 0.848 8 0.835 1.297 0.714 9 0.863 1.232 0.638 10 0.926 1.096 0.505 11 0.948 1.051 0.465 0.836807e-21 -21.077375 -48.532449 0.489573e+17 16.689818 38.429725 0.445241e-35 -35.351405 -81.399618 1 0.401472e+01 0.603655 1.389968 2 0.262549e+01 0.419210 0.965268 3 0.161391e+01 0.207880 0.478661 4 0.133932e+01 0.126885 0.292163 5 0.107411e+01 0.031048 0.071490 6 0.752600e+00 -0.123436 -0.284222 7 0.401272e+00 -0.396561 -0.913116 8 0.349850e+00 -0.456118 -1.050250 9 0.321031e+00 -0.493454 -1.136219 10 0.270130e+00 -0.568427 -1.308852 11 0.255029e+00 -0.593411 -1.366379 0.260488e+03 2.415787 5.562556 1 0.454574e+01 0.657604 1.514190 2 0.317268e+01 0.501426 1.154576 3 0.218959e+01 0.340363 0.783714 4 0.192961e+01 0.285469 0.657318 5 0.168478e+01 0.226544 0.521636 6 0.140355e+01 0.147228 0.339006 7 0.114111e+01 0.057327 0.131999 8 0.111024e+01 0.045418 0.104578 9 0.109419e+01 0.039092 0.090013 10 0.106830e+01 0.028695 0.066073 11 0.106128e+01 0.025832 0.059479 0.100000e+01 0.000000 0.000000 0.136097e+09 8.133849 18.728880 0.138096e+07 6.140181 14.138289 000085798 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3414 0.6722 -3.5407 3.8455 -65.7100 -53.7499 -60.2057 3.4287 -1.9724 -9.0918 -5.8215 6.1386 -0.3171 3.4287 -1.9724 -9.0918 -4.4550 -6.2574 -16.4419 10.1316 -7.4552 -3.5944 0.2203 -12.7104 -18.7635 -4.9488 -1110.8410 -462.7125 -186.8801 -53.5342 26.4491 14.2261 -43.9909 -2.1629 -23.6990 -287.1352 -226.5844 -135.5844 -5.2749 -10.1383 -0.3058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -273.7580276 1.309E-9 5.983E-5 0.0821085 0.090534 C01 [X(C3H5Br2N1O1)] 0.4924734 0.1965494 -1.4169825 -0.5146474 0.2527171 0.0637118 0.2476578 -0.4038753 -0.0578544 0.0887183 -0.0601513 -0.1153341 -0.5824953 0.2063263 0.058544 0.1972384 -0.2162426 -0.0003954 0.0063557 0.0204065 -0.1236881 -0.4235732 -0.1672936 -0.00468 -0.1099118 -0.5255229 -0.1497655 0.1764206 0.0153779 -0.95123 -0.7068436 -0.0925794 0.2602995 -0.1080556 -0.7339632 0.4502128 0.1733753 0.3110228 -0.6399565 0.6213292 -0.4530095 -0.0351428 -0.3623383 0.2290278 -0.0081907 -0.0942593 -0.0527346 0.0311964 0.5550892 -0.3232852 0.0365876 -0.2772174 0.1780352 -0.0353207 -0.0192183 -0.0155109 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