Gaussian 09 GINC-KIMIK2028 CBGUSER 000036872 EM64L-G09RevD.01 4-May-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 151.38909999999998 0 1 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24076.inp" -scrdir="/scratch/" chk=000036872.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 000036872 1 2 3 4 5 6 7 8 9 10 11 79 35 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 5 5 5 4 4 4 5 6 7 8 9 10 11 1.9529 1.7753 1.5254 1.5232 1.0974 1.0975 1.0938 1.0949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 113.0725 110.6776 109.4306 108.9487 108.165 106.2923 108.279 109.283 106.2972 112.5139 108.5241 111.7012 109.9582 111.8246 110.9693 107.5115 107.9547 108.4802 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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 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 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 11 177.2155 -62.472 59.8792 -60.2352 60.0773 -177.5715 56.579 176.8915 -60.7572 -174.7286 65.9132 -55.3619 61.7639 -57.5943 -178.8693 -53.3751 -172.7333 65.9917 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 56 100 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 11 11 11 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= 1035 NPrTT= 4667 LenC2= 1023 LenP2D= 3722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 6.67D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00487 0.03732 0.04143 0.04982 0.05539 0.05728 0.07626 0.08453 0.12191 0.13487 0.15045 0.16005 0.16036 0.16180 0.21263 0.22842 0.24444 0.26402 0.30534 0.31145 0.34032 0.34086 0.34257 0.34307 0.34502 0.35671 RFO step: Lambda=-2.40190102D-06. 1 2 3 0.00246724 0.00000458 0.00000000 0.00000484 0.00000286 0.00000286 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 3.83329 3.55163 2.88267 2.92164 2.08717 2.09251 2.07602 2.08657 2.08411 2.08942 1.96832 1.90537 1.86953 1.93152 1.91707 1.86839 1.91334 1.93285 1.82852 1.94318 1.83981 2.00016 1.91377 1.93985 1.94626 1.89052 1.88260 1.88906 3.04149 -1.10812 0.97781 -1.08704 1.04653 3.13247 0.93033 3.06390 -1.13335 -3.08047 1.11300 -0.99657 1.06264 -1.02708 -3.13665 -0.99663 -3.08634 1.08728 -0.00036 0.00017 -0.00003 -0.00001 0.00011 0.00005 0.00011 0.00002 0.00011 0.00003 -0.00010 0.00007 0.00009 -0.00001 0.00001 -0.00005 0.00027 0.00008 0.00026 -0.00039 0.00024 -0.00039 -0.00002 0.00014 -0.00001 -0.00007 0.00001 -0.00005 0.00003 0.00016 -0.00010 0.00000 0.00013 -0.00013 0.00002 0.00015 -0.00012 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00005 0.00003 0.00005 0.00002 -0.00110 0.00217 -0.00050 -0.00002 -0.00014 -0.00009 -0.00017 -0.00016 -0.00016 -0.00016 0.00032 -0.00018 0.00027 0.00007 -0.00036 -0.00013 -0.00057 0.00079 0.00058 -0.00034 -0.00118 0.00066 0.00015 -0.00020 -0.00009 -0.00004 0.00002 0.00016 -0.00111 -0.00152 -0.00285 -0.00094 -0.00135 -0.00268 -0.00104 -0.00145 -0.00277 -0.00173 -0.00165 -0.00166 -0.00176 -0.00169 -0.00170 -0.00142 -0.00135 -0.00135 -0.00319 0.00086 0.00002 -0.00013 0.00041 0.00016 0.00039 0.00006 0.00033 0.00010 -0.00030 0.00083 0.00087 -0.00045 -0.00013 -0.00082 0.00151 0.00100 0.00269 -0.00188 -0.00042 -0.00258 -0.00041 0.00095 0.00004 -0.00060 0.00000 -0.00002 0.00267 0.00400 0.00022 0.00249 0.00382 0.00005 0.00242 0.00375 -0.00002 -0.00236 -0.00195 -0.00260 -0.00290 -0.00249 -0.00314 -0.00154 -0.00113 -0.00178 -0.00429 0.00303 -0.00048 -0.00016 0.00027 0.00007 0.00022 -0.00010 0.00017 -0.00006 0.00002 0.00065 0.00114 -0.00039 -0.00049 -0.00095 0.00095 0.00178 0.00326 -0.00222 -0.00160 -0.00193 -0.00025 0.00075 -0.00005 -0.00064 0.00002 0.00013 0.00156 0.00248 -0.00262 0.00156 0.00248 -0.00263 0.00139 0.00230 -0.00280 -0.00409 -0.00361 -0.00426 -0.00466 -0.00418 -0.00484 -0.00297 -0.00248 -0.00314 3.82900 3.55466 2.88219 2.92148 2.08744 2.09258 2.07624 2.08647 2.08429 2.08936 1.96834 1.90602 1.87067 1.93114 1.91658 1.86744 1.91429 1.93464 1.83177 1.94095 1.83820 1.99823 1.91352 1.94060 1.94621 1.88988 1.88262 1.88920 3.04306 -1.10564 0.97519 -1.08548 1.04901 3.12984 0.93171 3.06620 -1.13615 -3.08456 1.10939 -1.00083 1.05797 -1.03126 -3.14148 -0.99959 -3.08882 1.08414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000139 0.006195 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.939111e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 5 5 5 4 4 4 5 6 7 8 9 10 11 2.0285 1.8794 1.5254 1.5461 1.1045 1.1073 1.0986 1.1042 1.1029 1.1057 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 112.7764 109.1697 107.1161 110.6682 109.8399 107.0506 109.6261 110.7444 104.7664 111.3359 105.4132 114.6005 109.6509 111.1451 111.5123 108.3187 107.8649 108.2353 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 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 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 174.2647 -63.4906 56.0247 -62.2828 59.9619 179.4772 53.3037 175.5483 -64.9364 -176.498 63.7701 -57.0992 60.8845 -58.8474 -179.7167 -57.1024 -176.8344 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 151.38909999999998 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.023300 0.000000 2.847480 2.748229 0.000000 1.952864 1.775345 1.525436 0.000000 4.263745 3.221986 1.523196 2.543275 0.000000 3.019186 2.964171 1.097450 2.171088 2.147126 0.000000 2.965774 3.709083 1.097486 2.155293 2.137034 1.756317 0.000000 2.491762 2.362647 2.181113 1.093792 2.819939 3.089081 2.518583 0.000000 5.001509 4.229072 2.158085 3.482613 1.094862 2.490578 2.424754 3.792912 0.000000 4.668394 2.885800 2.180802 2.868262 1.093978 2.491173 3.063010 3.257895 1.765309 0.000000 4.575181 3.556283 2.170659 2.774444 1.094644 3.066351 2.521758 2.606687 1.770839 1.776008 0.000000 3.5639473 1.4534420 1.0718664 -7.01624 -7.00228 -7.00189 -0.83533 -0.74353 -0.71580 -0.61133 -0.54662 -0.45078 -0.42401 -0.40633 -0.38700 -0.34196 -0.33160 -0.31461 -0.28010 -0.27299 -0.25147 -0.24787 -0.05497 -0.00408 0.03390 0.04412 0.05707 0.09917 0.11623 0.13342 0.15362 0.16780 0.17082 0.18363 0.20254 0.25948 0.26874 0.27715 0.30051 0.31032 0.33342 0.37877 0.39316 0.44120 0.45109 0.45722 0.48236 0.61124 0.69890 0.72080 0.73082 0.85729 0.93486 0.95777 1.03185 1.06471 1.08190 1.11047 1.14035 1.28997 5.86566 5.88750 5.91189 6.60082 8.67642 22.44092 22.56969 22.63805 217.54937 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 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 -100.70977 -10.00706 -9.92071 -9.89606 -9.19048 -7.01624 -7.00228 -7.00189 -0.83533 -0.74353 -0.71580 -0.61133 -0.54662 -0.45078 -0.42401 -0.40633 -0.38700 -0.34196 -0.33160 -0.31461 -0.28010 -0.27299 -0.25147 -0.24787 -0.05497 -0.00408 0.03390 0.04412 0.05707 0.09917 0.11623 0.13342 0.15362 0.16780 0.17082 0.18363 0.20254 0.25948 0.26874 0.27715 0.30051 0.31032 0.33342 0.37877 0.39316 0.44120 0.45109 0.45722 0.48236 0.61124 0.69890 0.72080 0.73082 0.85729 0.93486 0.95777 1.03185 1.06471 1.08190 1.11047 1.14035 1.28997 5.86566 5.88750 5.91189 6.60082 8.67642 22.44092 22.56969 22.63805 217.54937 -0.00002 -0.00006 -0.00023 -0.00032 -0.00042 -0.00015 0.00010 0.00002 0.20770 0.46200 -0.22308 0.21785 -0.09431 0.02848 0.12324 -0.09495 0.02143 0.04511 -0.00853 -0.00269 0.00119 0.00275 -0.00396 -0.01214 -0.17928 -0.06691 -0.01902 -0.01368 0.01672 -0.05791 0.01888 0.04266 -0.01608 -0.02400 -0.02797 0.01673 0.00997 0.05700 -0.04358 -0.00629 0.00859 -0.03926 0.04201 0.18770 -0.02141 -0.00821 0.02416 0.00996 -0.00147 0.00156 0.01692 -0.08471 -0.05963 -0.06306 -0.05499 -0.03257 0.01470 0.02238 -0.01813 0.00511 -0.00970 0.08013 -0.39706 -0.05004 -0.04058 -2.17310 0.19091 0.03017 0.02971 -0.00877 0.00998 0.00002 0.00227 0.00049 0.00132 0.00032 0.00044 0.00045 0.00040 0.09608 0.29160 -0.14981 0.18340 -0.09111 0.04074 0.15626 -0.12044 0.02486 0.07366 -0.02831 -0.00877 0.01316 0.01836 -0.01907 -0.01772 -0.51307 -0.23517 -0.10629 -0.09667 0.17179 -0.19055 -0.11285 0.15196 0.11544 -0.08533 -0.13106 0.00391 0.07407 0.10982 -0.04653 -0.09825 -0.26057 -0.11810 0.43300 1.21854 0.20650 0.44372 -0.10014 0.24358 -0.48683 0.03712 -0.39744 -0.23202 -0.12649 -0.41783 -0.28647 -0.20938 0.04619 0.18971 -0.09584 0.08084 -0.05386 0.27621 0.67588 0.01940 0.04012 3.60389 -0.28934 -0.13240 -0.02045 0.05011 -0.01095 0.00000 0.00064 -0.00018 0.00002 -0.00012 -0.00002 0.00005 0.00006 0.05822 0.06739 -0.00971 -0.06178 0.04323 -0.04458 -0.18882 0.25535 -0.07675 -0.15294 0.07672 0.01741 0.31792 0.14378 -0.22563 0.19693 -0.40158 -0.10764 -0.04868 -0.16812 0.20179 -0.06929 -0.05134 -0.12903 -0.03992 -0.01280 -0.00394 -0.01654 -0.00811 -0.09412 0.06062 -0.10250 0.16095 0.03992 -0.01563 -0.56373 -0.04215 0.35004 0.28256 -0.19280 -0.92291 0.19822 -0.07734 -0.09961 -0.12025 -0.28100 -0.17432 -0.24582 -0.02257 0.07268 -0.04382 0.11086 -0.14221 0.19878 -0.01762 -0.00960 -0.00197 -0.09635 0.01567 -0.01973 0.02279 0.01240 0.00210 0.00001 -0.00028 0.00000 -0.00003 0.00025 0.00016 -0.00010 -0.00002 -0.03480 -0.02150 0.01753 0.01549 -0.04430 0.06008 0.15198 -0.05067 -0.03418 0.21987 -0.06379 -0.01431 0.12183 0.03796 -0.00832 0.60633 0.22298 -0.01767 0.02552 -0.11002 -0.19422 -0.01077 0.01178 0.01636 -0.00710 0.02801 0.01647 0.02545 -0.01635 0.06867 -0.01292 -0.04360 0.02541 -0.02405 0.06633 0.24028 -0.33147 -0.28492 -0.65453 -0.81519 -0.39259 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2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21500 0.76539 1.04171 1.27726 1.34187 0.25092 0.44981 0.51322 0.02615 0.02763 0.02576 0.74383 1.22403 0.97402 1.01178 1.08744 0.91205 1.80285 1.78416 1.80133 0.22721 0.22855 0.22731 0.92569 0.69017 0.90719 0.95172 0.53226 0.90664 1.17427 0.81426 0.72923 0.57209 0.84416 0.90397 0.92726 0.01819 0.15433 0.16395 1.17453 0.81397 0.73116 0.84927 0.81557 0.76268 0.96799 0.13893 0.10707 0.31179 1.17420 0.81438 0.72627 0.67327 0.87131 0.93097 0.92643 0.12917 0.21369 0.20511 0.51208 0.23318 0.51295 0.24984 0.51120 0.14893 0.51334 0.25613 0.51209 0.25078 0.51414 0.27290 2.1871 0.9939 0.6574 2.4907 -48.8528 -48.9978 -46.2372 0.6195 -0.1974 -0.1806 -0.8235 -0.9685 1.7921 0.6195 -0.1974 -0.1806 57.4383 7.9703 5.5313 20.1404 5.5105 -1.8745 19.6508 2.5813 -0.6212 0.5679 -695.2509 -369.8671 -82.8899 20.5512 0.3706 29.7378 2.2356 -3.3874 -3.0238 -177.0097 -134.9499 -79.5458 -4.5938 -0.5125 10.5165 0 0 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.195016 0.000000 2.938330 2.818777 0.000000 2.028491 1.879444 1.525443 0.000000 4.369381 3.279133 1.546063 2.557998 0.000000 3.104900 2.989889 1.104481 2.157160 2.194448 0.000000 2.987172 3.782285 1.107309 2.132456 2.185979 1.778545 0.000000 2.541189 2.415930 2.220162 1.098584 2.846314 3.109861 2.559685 0.000000 5.113734 4.274994 2.181206 3.502701 1.104167 2.535098 2.499679 3.846427 0.000000 4.769375 2.878957 2.199269 2.860223 1.102865 2.544105 3.108617 3.227864 1.789128 0.000000 4.675515 3.664684 2.206023 2.815441 1.105675 3.119925 2.561888 2.658486 1.786268 1.789409 0.000000 3.3640251 1.3483872 0.9977746 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= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1035 NPrTT= 4667 LenC2= 1022 LenP2D= 3693. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 7.17D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 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= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -590.991024153229 -591.020797381848 -0.029773228618 -591.090971665283 -0.070174283436 -591.092427038484 -0.001455373201 -591.096071757137 -0.003644718653 -591.096097959359 -0.000026202222 -591.096100636981 -0.000002677622 -591.096100762851 -0.000000125870 -591.096100768487 -0.000000005636 -591.096100768581 -0.000000000094 -591.096100768593 -0.000000000012 -591.096100768596 -0.000000000003 -591.096100769 12 5.805600642117e+02 -1.801302070713e+03 4.250791519943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192733. IVT= 34547 IEndB= 34547 NGot= 939524096 MDV= 936221704 LenX= 936221704 LenY= 936216222 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.60477149e-01 3.91017731e-01 2.58653693e-01 1 2 3 4 5 6 7 8 9 10 11 35 17 6 6 6 1 1 1 1 1 1 -0.023917149 0.015828140 -0.002745597 0.003814169 -0.038995635 -0.009023706 0.002713854 0.000613590 -0.003272847 0.013945228 0.025930368 0.007349454 0.005108986 -0.003100005 0.001406272 -0.004649672 -0.000899458 -0.004780997 -0.004765765 0.004991091 0.003298052 0.000129763 -0.001076765 0.003746224 0.004459893 0.003911451 -0.001876603 0.000467523 -0.006214002 -0.001284852 0.002693170 -0.000988775 0.007184600 0.038995635 0.010562634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.102901784333 -591.102970140967 -0.000068356634 -591.102969468503 0.000000672464 -591.102970885939 -0.000001417437 -591.102970892296 -0.000000006356 -591.102970897025 -0.000000004729 -591.102970897268 -0.000000000243 -591.102970897273 -0.000000000005 -591.102970897276 -0.000000000003 -591.102970897 9 5.802356995397e+02 -1.790564735532e+03 4.199599831023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4192733. IVT= 34547 IEndB= 34547 NGot= 939524096 MDV= 936221704 LenX= 936221704 LenY= 936216222 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= 2556 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 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 -100.705903 -10.017623 -9.929336 -9.903919 -9.184653 -7.010605 -6.996850 -6.996367 -0.808457 -0.735472 -0.713191 -0.615682 -0.547830 -0.443772 -0.417232 -0.401980 -0.377846 -0.338392 -0.332803 -0.318244 -0.276333 -0.270123 -0.253963 -0.251122 -0.079357 -0.035993 0.034371 0.043186 0.054652 0.092277 0.112491 0.130464 0.148186 0.157202 0.166273 0.181887 0.197521 0.257999 0.267117 0.273882 0.294578 0.313381 0.333803 0.375124 0.391896 0.427907 0.444607 0.455591 0.490720 0.610788 0.701273 0.718948 0.726344 0.847264 0.924302 0.953823 1.018096 1.059043 1.067982 1.101359 1.131439 1.270022 5.866791 5.888634 5.915534 6.364860 8.650797 22.425146 22.562333 22.621660 217.520490 137.017037 15.960768 15.957836 15.957541 21.398167 20.479235 20.497284 20.497899 1.798532 1.621548 1.464196 1.532500 1.419598 1.181481 1.036148 1.159881 1.441340 1.150231 1.258637 1.174598 1.844298 2.237249 0.827946 1.203900 1.695554 2.229735 0.340610 0.389855 0.383836 1.003097 0.970566 1.015259 0.909613 1.058134 1.317457 1.055913 1.166210 1.393187 1.354331 1.326137 1.305880 1.333094 1.395825 1.381098 2.352951 2.454534 1.454329 1.091018 1.162726 3.173802 3.174767 2.703013 3.219505 3.039011 3.131881 3.160145 2.995957 2.551614 2.559970 2.746349 2.626482 2.612221 15.759573 16.515567 16.512452 3.941508 34.693400 57.401320 57.396132 57.375870 561.715923 5.802356995397D+02 PT162.900S Thu May 4 19:43:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl C C C H H H H H H 0.065279 0.061747 -0.301713 -0.672968 -0.664787 0.254743 0.237207 0.339877 0.230535 0.237124 0.212955 0.00000 -7.01061 -6.99685 -6.99637 -0.80846 -0.73547 -0.71319 -0.61568 -0.54783 -0.44377 -0.41723 -0.40198 -0.37785 -0.33839 -0.33280 -0.31824 -0.27633 -0.27012 -0.25396 -0.25112 -0.07936 -0.03599 0.03437 0.04319 0.05465 0.09228 0.11249 0.13046 0.14819 0.15720 0.16627 0.18189 0.19752 0.25800 0.26712 0.27388 0.29458 0.31338 0.33380 0.37512 0.39190 0.42791 0.44461 0.45559 0.49072 0.61079 0.70127 0.71895 0.72634 0.84726 0.92430 0.95382 1.01810 1.05904 1.06798 1.10136 1.13144 1.27002 5.86679 5.88863 5.91553 6.36486 8.65080 22.42515 22.56233 22.62166 217.52049 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 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 -100.70590 -10.01762 -9.92934 -9.90392 -9.18465 -7.01061 -6.99685 -6.99637 -0.80846 -0.73547 -0.71319 -0.61568 -0.54783 -0.44377 -0.41723 -0.40198 -0.37785 -0.33839 -0.33280 -0.31824 -0.27633 -0.27012 -0.25396 -0.25112 -0.07936 -0.03599 0.03437 0.04319 0.05465 0.09228 0.11249 0.13046 0.14819 0.15720 0.16627 0.18189 0.19752 0.25800 0.26712 0.27388 0.29458 0.31338 0.33380 0.37512 0.39190 0.42791 0.44461 0.45559 0.49072 0.61079 0.70127 0.71895 0.72634 0.84726 0.92430 0.95382 1.01810 1.05904 1.06798 1.10136 1.13144 1.27002 5.86679 5.88863 5.91553 6.36486 8.65080 22.42515 22.56233 22.62166 217.52049 -0.00002 -0.00005 -0.00023 -0.00032 -0.00034 -0.00015 0.00010 0.00001 0.22682 0.45990 -0.23638 0.20430 -0.09303 0.01209 0.10727 -0.08252 0.02106 0.04122 0.02600 -0.00270 0.00111 0.00258 -0.00264 -0.01122 -0.15417 -0.08471 -0.01281 -0.00774 -0.00043 -0.05072 0.00837 0.04750 -0.00358 0.00155 -0.03596 -0.01159 -0.00310 0.05283 -0.04298 0.00989 -0.01186 -0.03433 0.04495 0.19631 0.01825 0.00934 0.00888 0.00698 -0.00299 -0.01326 0.00514 -0.09356 -0.03993 -0.06541 -0.05422 -0.02723 0.01402 0.02668 -0.00307 -0.00455 -0.01068 0.07242 -0.50914 -0.05768 -0.07459 -2.12288 0.12819 0.02962 0.02878 -0.00823 0.00746 0.00002 0.00175 0.00050 0.00123 0.00031 0.00032 0.00044 0.00034 0.11647 0.29383 -0.15964 0.16890 -0.08797 0.01780 0.13274 -0.10557 0.02650 0.06107 0.05265 -0.00449 0.01426 0.01742 -0.01543 -0.01550 -0.39298 -0.26868 -0.08274 -0.06899 0.08020 -0.12763 -0.13689 0.16249 0.12375 0.01275 -0.13311 -0.01370 -0.03630 0.08516 -0.05660 -0.01198 -0.28138 -0.02158 0.34661 1.09435 -0.13110 -0.35646 0.22212 0.06353 -0.50951 -0.07748 -0.36550 -0.19057 -0.06873 -0.33777 -0.20534 -0.10923 0.02391 0.15398 -0.00426 0.01373 0.01163 0.19711 0.83775 0.03796 0.09544 3.38062 -0.18678 -0.11370 -0.03085 0.04234 -0.00855 0.00000 0.00057 -0.00020 0.00000 -0.00010 -0.00006 0.00009 0.00005 0.05566 0.05493 -0.00831 -0.05573 0.04568 -0.02242 -0.18948 0.23501 -0.09155 -0.16458 -0.16765 0.01211 0.31007 0.14634 -0.19135 0.20172 -0.39427 -0.18229 -0.05201 -0.17894 0.15496 -0.05446 -0.05911 -0.11756 -0.03684 -0.00609 -0.02520 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-0.14259 -0.00918 -0.01414 -0.01762 0.00440 -0.01957 0.02121 0.11591 0.19172 -0.16812 -0.65160 -0.43234 -0.64790 0.28799 1.22999 -0.40117 1.67744 -0.80482 -0.06372 -0.26835 0.07839 -0.48513 0.07267 0.74554 -0.30030 -0.03652 -0.68385 -0.16245 0.12933 -0.17156 -0.20590 0.03857 -0.30332 -0.38581 -0.98531 0.99445 1.00141 -1.16948 0.24923 -1.31500 -1.02151 -0.71711 -0.25674 -0.04738 0.01649 0.07439 -0.07509 -0.02395 -0.05574 -0.11859 0.09926 -0.00711 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21660 0.76670 1.03343 1.26214 1.35080 0.26872 0.45711 0.53445 0.02422 0.02738 0.02699 0.74385 1.22401 0.97431 1.01194 1.08794 0.92009 1.80254 1.78339 1.80113 0.22754 0.22916 0.22769 0.91799 0.67312 0.90028 0.96737 0.58122 0.92731 1.17431 0.81428 0.73000 0.58820 0.83668 0.89840 0.92557 0.01733 0.15043 0.16489 1.17474 0.81392 0.73736 0.85229 0.78502 0.71777 0.95065 0.13847 0.13113 0.27464 1.17424 0.81440 0.72540 0.68587 0.85901 0.92709 0.92067 0.13152 0.21305 0.20306 0.50831 0.23631 0.50805 0.25732 0.50855 0.16152 0.50930 0.26160 0.50783 0.25415 0.50952 0.27775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl C C C H H H H H H 0.031463 -0.000857 -0.300089 -0.575979 -0.654311 0.255378 0.234631 0.329923 0.229094 0.238022 0.212726 0.00000 9.28657059e-01 4.79609324e-01 2.80520555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3604 1.2190 0.7130 2.7506 -48.8178 -49.3282 -46.3484 0.3978 -0.2123 -0.3112 -0.6530 -1.1634 1.8164 0.3978 -0.2123 -0.3112 60.3065 7.7094 5.5101 20.8502 5.6838 -1.3710 20.6718 2.2516 -0.5372 0.5118 -723.0660 -401.5326 -84.3375 27.4542 2.6811 37.2516 -3.4132 -0.0299 -9.2290 -186.9282 -141.1829 -85.4317 -6.2224 0.3691 14.0538 0 -591.1029709 3.948E-9 2.433E-4 -0.4854832,-0.8649741,1.3504573,0.2957906,-0.1578457,-0.231398 C01 [X(C3H6Br1Cl1)] 0.9286571 0.4796093 0.2805206 @ 0.000334712 -0.000153793 0.000031882 0.000247902 -0.000182285 -0.000057795 0.000049579 -0.000201775 0.000328715 -0.001057764 0.000420270 -0.000173911 -0.000172534 0.000038143 0.000000615 0.000031912 0.000087595 -0.000115918 0.000041255 0.000076479 -0.000057311 0.000380841 -0.000017502 0.000085812 0.000010016 -0.000006007 -0.000046838 0.000118528 -0.000084098 -0.000018872 0.000015552 0.000022973 0.000023620 151.38909999999998 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036872 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.38909999999998 0 1 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24416.inp" -scrdir="/scratch/" chk=000036872-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 000036872 1 2 3 4 5 6 7 8 9 10 11 79 35 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001066 0.000241 0.007143 0.002147 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.952486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 199.2660717818 71 151 71 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.195015 0.000000 2.938330 2.818778 0.000000 2.028490 1.879444 1.525444 0.000000 4.369381 3.279133 1.546064 2.557998 0.000000 3.104900 2.989889 1.104481 2.157160 2.194448 0.000000 2.987172 3.782286 1.107309 2.132456 2.185980 1.778545 0.000000 2.541188 2.415929 2.220162 1.098584 2.846314 3.109861 2.559685 0.000000 5.113734 4.274995 2.181206 3.502701 1.104167 2.535098 2.499679 3.846427 0.000000 4.769375 2.878958 2.199270 2.860224 1.102865 2.544105 3.108617 3.227865 1.789127 0.000000 4.675515 3.664685 2.206024 2.815442 1.105674 3.119925 2.561889 2.658487 1.786267 1.789409 0.000000 C3H6BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 151.38909999999998 AuxInfo=1/0/N:5,3,4,1,2/rA:11BrClCCCHHHHHH/rB:;;s1s2s3;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 3.3640240 1.3483876 0.9977747 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= 1035 NPrTT= 4667 LenC2= 1022 LenP2D= 3693. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 71 RedAO= T EigKep= 7.17D-03 NBF= 71 NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 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= 71 71 71 71 71 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -591.005546600479 -591.029831432583 -0.024284832104 -591.096016660418 -0.066185227835 -591.096838635497 -0.000821975079 -591.102964022212 -0.006125386715 -591.102990635103 -0.000026612891 -591.102995534765 -0.000004899661 -591.102995758528 -0.000000223764 -591.102995770480 -0.000000011952 -591.102995771206 -0.000000000726 -591.102995771249 -0.000000000043 -591.102995771243 0.000000000006 -591.102995771 12 5.802357079280e+02 -1.790564752131e+03 4.199599766500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4192849. IVT= 34663 IEndB= 34663 NGot= 939524096 MDV= 936221588 LenX= 936221588 LenY= 936216106 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523911 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4159964. 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 34 vectors produced by pass 0 Test12= 3.13D-15 2.78D-09 XBig12= 1.05D+02 4.42D+00. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.13D-15 2.78D-09 XBig12= 1.93D+01 1.37D+00. 33 vectors produced by pass 2 Test12= 3.13D-15 2.78D-09 XBig12= 1.31D-01 6.90D-02. 33 vectors produced by pass 3 Test12= 3.13D-15 2.78D-09 XBig12= 2.28D-05 7.90D-04. 18 vectors produced by pass 4 Test12= 3.13D-15 2.78D-09 XBig12= 2.36D-09 8.30D-06. 3 vectors produced by pass 5 Test12= 3.13D-15 2.78D-09 XBig12= 7.49D-14 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.371 -4.537 54.796 -2.240 -1.027 36.485 126.458 -18.400 91.355 -5.600 -4.797 56.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT121.500S Thu May 4 19:44:36 2017 -100.70590 -10.01762 -9.92934 -9.90392 -9.18465 -7.01060 -6.99684 -6.99636 -0.80846 -0.73547 -0.71319 -0.61568 -0.54783 -0.44377 -0.41723 -0.40198 -0.37785 -0.33839 -0.33280 -0.31825 -0.27633 -0.27013 -0.25397 -0.25113 -0.07936 -0.03600 0.03439 0.04321 0.05467 0.09228 0.11249 0.13046 0.14819 0.15720 0.16628 0.18189 0.19752 0.25800 0.26712 0.27388 0.29458 0.31338 0.33381 0.37514 0.39189 0.42790 0.44462 0.45558 0.49068 0.61081 0.70122 0.71896 0.72635 0.84726 0.92430 0.95383 1.01810 1.05904 1.06798 1.10137 1.13144 1.27002 5.86678 5.88861 5.91554 6.36484 8.65081 22.42515 22.56233 22.62166 217.52050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl C C C H H H H H H 0.031445 -0.000877 -0.300166 -0.575897 -0.654289 0.255395 0.234646 0.329913 0.229093 0.238013 0.212724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Cl C C C 0.031445 -0.000877 0.189875 -0.245984 0.025541 0.00000 -6.77923234e-01 -8.06405358e-01 2.47613244e-01 7.83713674e+01 -4.53732870e+00 5.47961393e+01 -2.24014356e+00 -1.02701148e+00 3.64850582e+01 -2.6188 -0.0032 -0.0022 -0.0018 8.5173 13.2570 108.1676 187.4531 203.6530 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 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 108.1446 187.4502 203.6527 224.3574 294.1796 369.2100 581.4732 634.7649 806.5906 904.8751 1034.1845 1070.3786 1112.1395 1174.1020 1220.8336 1282.5313 1332.9142 1393.6250 1452.9490 1473.7514 1485.7534 2990.9911 3004.5032 3065.1882 3088.3302 3104.6508 3123.4166 1.9715 3.8933 6.9765 1.2926 4.6961 2.8269 4.1189 4.7824 1.2315 1.9695 1.9942 1.6009 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