Gaussian 09 GINC-KIMIK2125 CBGUSER 000093282 EM64L-G09RevD.01 19-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 159.94559999999996 0 1 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18658.inp" -scrdir="/scratch/" chk=000093282.chk nprocshared=8 mem=31GB #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 000093282 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 2 3 4 4 5 6 6 6 7 5 4 6 7 5 8 7 9 10 11 12 1.8597 1.3699 1.4178 1.2253 1.3382 1.0842 1.483 1.0959 1.0957 1.0941 1.1035 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 4 2 2 5 1 1 4 2 2 2 9 9 10 3 3 5 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 6 5 8 8 4 7 7 9 10 11 10 11 11 5 12 12 111.16 125.5159 112.4678 122.0118 124.2592 118.8173 116.9235 111.2113 111.0327 108.1197 110.3445 108.0511 107.95 123.5606 120.6808 115.7585 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 6 6 4 4 4 2 2 8 8 1 1 4 4 2 2 2 2 2 4 4 4 4 5 5 5 5 4 4 6 6 6 5 5 5 5 7 7 7 7 5 8 9 10 11 1 7 1 7 3 12 3 12 -149.9986 30.7654 57.0108 -66.2726 175.4825 -0.0092 179.9801 179.1581 -0.8526 0.0536 -179.9971 -179.9364 0.0129 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 50 100 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= 1326 NPrTT= 6588 LenC2= 1284 LenP2D= 4879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.49D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.01015 0.01149 0.02051 0.02859 0.03676 0.07017 0.10297 0.10823 0.13613 0.15848 0.16060 0.16215 0.16335 0.19214 0.21639 0.22054 0.23485 0.25001 0.25691 0.32446 0.33366 0.34121 0.34167 0.34421 0.36191 0.38732 0.52535 0.56151 0.90144 RFO step: Lambda=-2.48912841D-07. 1 2 3 0.00305228 0.00000665 0.00000000 0.00000637 0.00000017 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.66149 2.58839 2.79659 2.37653 2.59629 2.08330 2.77956 2.08801 2.08833 2.07569 2.12125 2.03082 2.15021 2.05347 2.07951 2.11868 2.07869 2.08582 1.92667 1.92938 1.83487 1.93020 1.92054 1.92010 2.21152 2.11085 1.96082 -3.13532 0.00742 1.10948 -1.03177 -3.10317 0.00070 -3.14030 3.14112 0.00012 0.00034 -3.14116 3.14135 -0.00015 0.00004 0.00000 -0.00016 0.00011 0.00009 0.00000 -0.00001 0.00004 0.00005 0.00000 0.00004 0.00002 -0.00011 0.00006 0.00005 0.00003 -0.00003 0.00001 0.00005 0.00002 -0.00006 -0.00005 0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00002 0.00000 -0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00045 -0.00056 0.00009 0.00011 0.00020 0.00050 0.00017 0.00020 0.00015 0.00010 0.00027 -0.00039 0.00020 0.00019 0.00054 -0.00017 -0.00038 0.00035 0.00025 0.00005 -0.00038 -0.00013 -0.00012 0.00004 0.00035 -0.00039 -0.00031 0.00056 -0.00186 -0.00179 -0.00180 0.00041 0.00037 -0.00047 -0.00051 0.00035 0.00069 0.00039 0.00073 0.00001 -0.00014 -0.00029 0.00001 0.00005 -0.00013 -0.00016 0.00007 0.00003 -0.00009 0.00005 0.00000 -0.00024 0.00006 0.00018 -0.00003 -0.00005 0.00008 0.00029 0.00006 -0.00026 -0.00020 0.00005 0.00007 0.00010 -0.00012 0.00002 -0.00131 -0.00173 -0.00359 -0.00357 -0.00353 -0.00021 -0.00035 0.00022 0.00007 -0.00010 -0.00058 0.00004 -0.00044 0.00010 0.00031 -0.00084 0.00010 0.00016 0.00008 0.00035 0.00024 0.00023 0.00006 0.00015 0.00026 -0.00063 0.00026 0.00037 0.00052 -0.00022 -0.00030 0.00064 0.00031 -0.00021 -0.00058 -0.00008 -0.00005 0.00014 0.00023 -0.00037 -0.00162 -0.00117 -0.00545 -0.00536 -0.00534 0.00020 0.00002 -0.00026 -0.00044 0.00025 0.00011 0.00043 0.00029 3.66159 2.58870 2.79575 2.37663 2.59645 2.08338 2.77991 2.08825 2.08857 2.07575 2.12140 2.03109 2.14958 2.05373 2.07988 2.11920 2.07847 2.08552 1.92731 1.92968 1.83465 1.92962 1.92046 1.92005 2.21165 2.11108 1.96045 -3.13695 0.00625 1.10403 -1.03714 -3.10851 0.00090 -3.14028 3.14086 -0.00031 0.00059 -3.14105 -3.14141 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000048 0.008271 0.003052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.160073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 5 6 6 6 7 5 4 6 7 5 8 7 9 10 11 12 1.9376 1.3697 1.4799 1.2576 1.3739 1.1024 1.4709 1.1049 1.1051 1.0984 1.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 2 2 5 1 1 4 2 2 2 9 9 10 3 3 5 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 6 5 8 8 4 7 7 9 10 11 10 11 11 5 12 12 116.3576 123.1978 117.6552 119.1469 121.3914 119.1002 119.5084 110.3902 110.5452 105.1302 110.5922 110.0388 110.0136 126.7105 120.9429 112.3466 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 6 6 4 4 4 2 2 8 8 1 1 4 2 2 2 2 2 4 4 4 4 5 5 5 4 4 6 6 6 5 5 5 5 7 7 7 5 8 9 10 11 1 7 1 7 3 12 3 -179.6407 0.4254 63.5687 -59.1163 -177.7986 0.0399 -179.9259 179.9729 0.0071 0.0196 -179.9754 -180.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.94559999999996 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; 0.000000 3.208740 0.000000 3.116763 4.778266 0.000000 2.837446 1.369855 3.543324 0.000000 1.859710 2.407700 2.389533 1.338174 0.000000 4.509643 1.417784 5.783379 2.299729 3.535441 0.000000 2.883871 3.716326 1.225303 2.405680 1.483029 4.637491 0.000000 3.846299 2.046265 3.840364 1.084209 2.122358 2.397286 2.615699 0.000000 4.680224 2.082136 5.715762 2.566093 3.654367 1.095858 4.607573 2.574437 0.000000 5.206497 2.079814 6.071845 2.634724 3.970925 1.095662 4.864295 2.313609 1.798958 0.000000 5.026496 2.042562 6.704874 3.230446 4.375374 1.094113 5.602342 3.461037 1.772298 1.771004 0.000000 3.880165 3.943752 2.024622 2.576250 2.199920 4.600770 1.103546 2.304153 4.528491 4.608312 5.652163 0.000000 2.4110638 1.1688383 0.7991497 -9.96386 -1.02774 -0.97793 -0.80081 -0.72395 -0.67067 -0.58052 -0.53086 -0.48780 -0.47781 -0.45025 -0.41204 -0.38367 -0.37843 -0.36871 -0.33541 -0.30967 -0.28205 -0.25531 -0.22274 -0.21463 -0.09723 -0.03144 -0.00226 0.03276 0.05274 0.05496 0.06446 0.08802 0.09606 0.13132 0.15484 0.16050 0.18728 0.20163 0.21056 0.24240 0.25936 0.26789 0.30359 0.32054 0.33751 0.34647 0.38387 0.38925 0.40477 0.42741 0.46013 0.46416 0.51318 0.51695 0.54786 0.63484 0.69773 0.70397 0.75853 0.76748 0.80340 0.83056 0.84308 0.89733 0.94874 0.99801 1.03896 1.06678 1.16640 1.24752 1.60845 1.74348 7.95734 22.29313 22.48790 22.49875 22.66635 41.47213 41.54650 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 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 -18.82856 -18.76594 -9.99450 -9.99436 -9.97028 -9.96386 -1.02774 -0.97793 -0.80081 -0.72395 -0.67067 -0.58052 -0.53086 -0.48780 -0.47781 -0.45025 -0.41204 -0.38367 -0.37843 -0.36871 -0.33541 -0.30967 -0.28205 -0.25531 -0.22274 -0.21463 -0.09723 -0.03144 -0.00226 0.03276 0.05274 0.05496 0.06446 0.08802 0.09606 0.13132 0.15484 0.16050 0.18728 0.20163 0.21056 0.24240 0.25936 0.26789 0.30359 0.32054 0.33751 0.34647 0.38387 0.38925 0.40477 0.42741 0.46013 0.46416 0.51318 0.51695 0.54786 0.63484 0.69773 0.70397 0.75853 0.76748 0.80340 0.83056 0.84308 0.89733 0.94874 0.99801 1.03896 1.06678 1.16640 1.24752 1.60845 1.74348 7.95734 22.29313 22.48790 22.49875 22.66635 41.47213 41.54650 0.00004 0.00009 -0.00031 -0.00054 -0.00009 0.00015 0.01012 0.02029 0.39727 0.39003 -0.13074 -0.05282 0.16775 -0.02948 0.10395 -0.00021 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-0.27096 0.07361 -0.43682 0.72551 0.22419 -0.70577 1.51503 0.54063 1.46323 -0.11630 -1.21918 0.16736 -0.54179 0.34450 -0.51957 -0.05230 -0.02418 -0.14716 -0.29757 -0.00018 -0.10581 -0.44355 -0.12140 5.47524 -0.16663 -0.05790 0.00234 0.21006 -0.03586 0.02152 -0.00007 -0.00001 -0.00024 0.00013 -0.00010 -0.00014 -0.00253 0.00023 -0.02615 -0.00299 0.00665 0.02141 0.05074 -0.01745 -0.05183 -0.00230 -0.09090 -0.08541 0.01462 0.00671 -0.02945 0.06785 0.00985 0.70253 0.02056 0.01636 0.01426 0.11083 -0.01160 -0.09332 -0.01227 -0.03559 -0.10894 0.07075 -0.01458 0.13230 0.01324 0.01778 -0.04251 0.01365 0.00301 -0.00795 -0.00203 0.03244 -0.10268 0.07068 -0.06109 -0.08324 0.15916 0.05933 -0.23061 0.38338 0.09882 -0.91877 0.00798 -0.47211 0.17842 -0.36902 -0.10648 -0.12534 0.09179 -0.04372 0.21773 0.00927 0.01726 -0.05709 -0.31503 0.02173 -0.07247 0.07602 -0.11451 0.10363 0.03748 0.05449 -0.00276 0.00401 0.01017 -0.00470 0.00773 0.00393 -0.00318 0.00004 -0.00005 0.00010 0.00011 0.00003 0.00031 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21282 0.80624 1.38284 0.93457 1.35457 0.49062 0.15931 0.52500 0.03192 0.01662 0.01989 1.13229 0.85941 0.94843 0.88072 0.98913 1.21056 1.25323 0.13057 0.36447 0.43092 1.13252 0.85914 0.98030 0.85021 1.10500 1.33182 0.94097 0.21408 0.41275 0.34030 1.17444 0.81412 0.77707 0.39749 0.85233 0.91439 0.79656 -0.04630 0.10060 0.21562 1.17440 0.81400 0.74502 0.63267 0.94066 0.80741 0.85492 0.08786 -0.14576 0.27587 1.17427 0.81431 0.75057 0.67253 0.82503 0.90801 0.94063 0.12121 0.17394 0.16011 1.17457 0.81404 0.79774 0.42898 0.87298 0.95045 0.69447 0.08045 0.11189 0.16639 0.51877 0.25415 0.51616 0.24902 0.51672 0.25930 0.51469 0.22755 0.51641 0.31008 -5.3206 2.9794 -0.3763 6.1096 -53.5168 -46.7429 -50.5956 -4.2279 2.5432 0.7184 -3.2317 3.5422 -0.3105 -4.2279 2.5432 0.7184 -80.6572 43.4875 2.9875 -0.9048 17.7940 -1.6433 -3.0229 16.4130 1.7799 -0.2848 -1015.2307 -415.7934 -71.0610 22.7975 14.9944 40.5711 -0.3062 -1.8767 -6.2597 -241.1299 -177.9316 -90.4508 1.6688 -3.1376 16.5348 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; 0.000000 3.173994 0.000000 3.238202 4.842936 0.000000 2.900863 1.369717 3.641879 0.000000 1.937577 2.413393 2.440608 1.373899 0.000000 4.653007 1.479891 6.063847 2.422002 3.721810 0.000000 2.947842 3.741620 1.257606 2.458013 1.470881 4.868775 0.000000 3.921046 2.119726 3.911943 1.102434 2.139711 2.562411 2.654352 0.000000 5.151443 2.133161 6.260195 2.750087 4.053983 1.104928 5.047484 2.637246 0.000000 5.162648 2.135232 6.231387 2.720865 4.035583 1.105099 5.013271 2.576822 1.816875 0.000000 5.024724 2.060374 6.888541 3.297069 4.470567 1.098407 5.748050 3.617841 1.805299 1.805161 0.000000 3.940188 3.948910 2.072041 2.579199 2.163112 4.790670 1.122519 2.282866 4.836719 4.786014 5.788992 0.000000 2.3032470 1.1163553 0.7556538 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= 80 80 80 80 80 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 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= 1326 NPrTT= 6588 LenC2= 1282 LenP2D= 4839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.68D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -318.688428804169 -318.631906515801 0.056522288368 -318.775322725471 -0.143416209670 -318.791474574175 -0.016151848704 -318.803494859180 -0.012020285004 -318.804948991274 -0.001454132094 -318.805089003341 -0.000140012068 -318.805101575826 -0.000012572484 -318.805102247739 -0.000000671913 -318.805102339340 -0.000000091602 -318.805102341482 -0.000000002142 -318.805102341666 -0.000000000184 -318.805102341688 -0.000000000022 -318.805102341692 -0.000000000004 -318.805102342 14 3.090373110640e+02 -1.257495012532e+03 3.714903941590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458330. IVT= 39391 IEndB= 39391 NGot= 4160749568 MDV= 4155193997 LenX= 4155193997 LenY= 4155186995 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.09327302e+00 1.17218954e+00 -1.48041997e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 8 8 6 6 6 6 1 1 1 1 1 0.004166888 -0.028132390 -0.002423367 0.020497742 -0.022243912 0.005638322 0.047048267 -0.009347497 -0.005103117 -0.025805906 0.002977851 0.004814498 0.020544872 0.021719078 0.002239351 -0.031638732 0.007873756 -0.008269438 -0.029762406 -0.003957736 0.004438066 0.006384554 0.014344809 -0.000777906 0.000554957 0.003289966 -0.005902539 -0.001850526 0.008580023 0.003183623 -0.002275954 -0.004097716 0.001344015 -0.007863758 0.008993769 0.000818491 0.047048267 0.015170507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -318.817382801555 -318.817403229369 -0.000020427814 -318.817400743475 0.000002485894 -318.817403531555 -0.000002788080 -318.817403596290 -0.000000064735 -318.817403625071 -0.000000028781 -318.817403626380 -0.000000001309 -318.817403626412 -0.000000000032 -318.817403626419 -0.000000000006 -318.817403626419 0.000000000000 -318.817403626 10 3.085543612528e+02 -1.245740486496e+03 3.659603288516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458330. IVT= 39391 IEndB= 39391 NGot= 4160749568 MDV= 4155193997 LenX= 4155193997 LenY= 4155186995 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= 3321 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 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 -18.840335 -18.762417 -10.005614 -9.993883 -9.983616 -9.968326 -1.017654 -0.953731 -0.783344 -0.718546 -0.675729 -0.583579 -0.523327 -0.490585 -0.466594 -0.447799 -0.409495 -0.376989 -0.371439 -0.360512 -0.333655 -0.321407 -0.276479 -0.249818 -0.219102 -0.210651 -0.101466 -0.048905 -0.001953 0.008437 0.049019 0.057134 0.059409 0.076912 0.085429 0.124300 0.145776 0.148507 0.181019 0.201119 0.205676 0.228336 0.252957 0.268231 0.274207 0.334263 0.334896 0.343115 0.375431 0.381880 0.394657 0.428786 0.463528 0.466226 0.482814 0.503725 0.520304 0.628171 0.692112 0.715918 0.743493 0.770155 0.805838 0.826013 0.831372 0.891183 0.977282 1.000587 1.008317 1.051159 1.162908 1.226836 1.601083 1.737933 7.551421 22.276149 22.473557 22.493466 22.650982 41.457629 41.545252 29.116694 29.117383 15.956952 15.956751 15.958243 15.955781 2.575961 2.665323 1.192737 1.174199 1.572548 1.826743 1.286540 1.781231 1.228471 1.210851 1.289107 1.570721 1.260379 1.969418 1.775540 2.068700 1.208420 0.772621 1.504412 2.281453 1.984967 1.451357 1.722007 1.869058 0.700250 0.209609 0.493737 1.454559 0.906691 1.172838 1.242901 1.204275 1.740273 1.886499 1.091700 1.521077 1.087289 1.295439 2.271234 1.329864 1.413549 1.445099 2.794090 1.214938 1.494591 1.760781 1.335207 1.013971 3.037139 2.032529 2.997216 1.740062 2.702574 2.321750 2.717423 2.403947 2.606109 2.947187 2.964585 2.946803 2.721357 2.657134 2.502935 2.659894 2.750071 2.707462 5.092399 5.252338 3.404884 57.398117 57.391382 57.395042 57.378451 105.847519 105.842087 3.085543612528D+02 PT399.900S 2017-06-19T12:08:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.065609 -0.199721 -0.167102 0.003680 -0.187046 -0.540613 -0.091968 0.227075 0.234825 0.223981 0.257765 0.173516 0.00000 -9.96833 -1.01765 -0.95373 -0.78334 -0.71855 -0.67573 -0.58358 -0.52333 -0.49059 -0.46659 -0.44780 -0.40950 -0.37699 -0.37144 -0.36051 -0.33365 -0.32141 -0.27648 -0.24982 -0.21910 -0.21065 -0.10147 -0.04891 -0.00195 0.00844 0.04902 0.05713 0.05941 0.07691 0.08543 0.12430 0.14578 0.14851 0.18102 0.20112 0.20568 0.22834 0.25296 0.26823 0.27421 0.33426 0.33490 0.34312 0.37543 0.38188 0.39466 0.42879 0.46353 0.46623 0.48281 0.50372 0.52030 0.62817 0.69211 0.71592 0.74349 0.77016 0.80584 0.82601 0.83137 0.89118 0.97728 1.00059 1.00832 1.05116 1.16291 1.22684 1.60108 1.73793 7.55142 22.27615 22.47356 22.49347 22.65098 41.45763 41.54525 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 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 -18.84033 -18.76242 -10.00561 -9.99388 -9.98362 -9.96833 -1.01765 -0.95373 -0.78334 -0.71855 -0.67573 -0.58358 -0.52333 -0.49059 -0.46659 -0.44780 -0.40950 -0.37699 -0.37144 -0.36051 -0.33365 -0.32141 -0.27648 -0.24982 -0.21910 -0.21065 -0.10147 -0.04891 -0.00195 0.00844 0.04902 0.05713 0.05941 0.07691 0.08543 0.12430 0.14578 0.14851 0.18102 0.20112 0.20568 0.22834 0.25296 0.26823 0.27421 0.33426 0.33490 0.34312 0.37543 0.38188 0.39466 0.42879 0.46353 0.46623 0.48281 0.50372 0.52030 0.62817 0.69211 0.71592 0.74349 0.77016 0.80584 0.82601 0.83137 0.89118 0.97728 1.00059 1.00832 1.05116 1.16291 1.22684 1.60108 1.73793 7.55142 22.27615 22.47356 22.49347 22.65098 41.45763 41.54525 0.00005 0.00008 -0.00050 -0.00034 -0.00014 0.00024 0.00944 0.01762 0.36968 0.41850 -0.16289 0.04605 0.15852 -0.02356 0.08909 -0.00001 -0.03134 -0.10205 -0.00110 -0.05813 0.00026 0.02391 -0.00002 0.00362 0.00005 0.00146 -0.00015 -0.19946 -0.00042 0.03890 -0.01827 0.00007 0.00100 -0.01683 -0.02898 -0.01568 -0.00102 0.01660 -0.02427 0.02512 0.00246 0.02692 0.14538 -0.00465 -0.05997 0.00068 0.00947 0.09313 -0.05695 0.16494 -0.00444 -0.00939 -0.01538 -0.00024 -0.00826 -0.00069 0.00482 0.11987 -0.00587 0.08509 0.00792 0.09367 0.01619 0.01206 -0.02100 -0.00470 -0.01931 0.05052 -0.00310 0.02565 0.01734 -0.01431 0.00066 0.00512 -2.31458 0.03733 0.01249 0.00559 -0.07148 -0.00234 -0.00424 0.00034 -0.00011 0.00254 0.00189 0.00109 -0.00064 0.00477 0.01655 0.20171 0.30183 -0.14766 0.04570 0.15116 -0.02157 0.09431 -0.00023 -0.03212 -0.12918 -0.00129 -0.03638 0.00023 0.01590 -0.00003 0.00016 0.00014 0.01080 -0.00040 -0.55789 -0.00133 0.04018 -0.03258 -0.00275 -0.11511 -0.04596 -0.19960 -0.11500 -0.01859 0.11999 -0.12879 0.08276 0.01498 -0.00751 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-0.13166 -0.03701 0.06258 -0.00295 0.06380 0.00925 0.11868 -0.24386 -0.06464 0.27393 -0.45333 -0.45086 0.44379 -0.00768 0.54444 0.30008 1.01349 0.24836 0.27575 0.10470 0.02398 0.00010 0.00410 -0.00664 0.00937 0.01747 -0.00024 0.00119 0.00243 0.00182 0.00002 -0.00073 0.00202 -0.01410 -0.00850 0.00439 0.00755 -0.02958 0.06552 0.02268 0.07798 0.00037 0.02831 -0.01638 0.00007 0.15119 -0.00028 -0.03770 0.00006 0.01700 -0.00078 -0.30749 0.00028 0.22210 -0.00030 -0.11218 -0.09751 -0.00100 -0.10588 -0.63841 0.04672 -0.80518 0.02039 0.00707 -0.34318 1.14827 0.05150 -0.38553 -0.10949 -0.00153 0.59409 -0.71257 -2.19994 0.50138 -0.60536 -0.07070 0.01660 -0.62671 -0.09227 -0.00110 0.75765 -1.43761 -0.08175 0.50208 -0.04402 0.65762 0.07965 1.73180 -0.73777 0.46284 -1.16057 1.40493 0.91476 -0.69015 -0.00914 -0.98341 -0.43826 -2.69814 -0.94185 -1.31887 0.17861 -0.09379 0.00808 -0.02716 0.11119 -0.03901 -0.12240 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21476 0.79412 1.38523 0.91290 1.35564 0.51214 0.17075 0.54304 0.03256 0.01518 0.02218 1.13236 0.85935 0.95308 0.88839 0.96627 1.18205 1.27360 0.13405 0.36308 0.45751 1.13258 0.85910 0.98251 0.86521 1.07739 1.32764 0.94644 0.22584 0.42312 0.34990 1.17449 0.81420 0.77852 0.41019 0.84281 0.90894 0.78506 -0.03621 0.09225 0.22231 1.17450 0.81401 0.74645 0.62958 0.92205 0.77061 0.85736 0.06741 -0.08509 0.27456 1.17437 0.81431 0.75255 0.68997 0.74242 0.91426 0.97327 0.08914 0.18232 0.18028 1.17460 0.81409 0.79362 0.43254 0.86818 0.93863 0.69253 0.07607 0.10864 0.18024 0.50856 0.26489 0.51082 0.25253 0.51090 0.25493 0.51125 0.22777 0.50916 0.33523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.041506 -0.209743 -0.189720 0.007450 -0.171429 -0.512888 -0.079142 0.226542 0.236653 0.234176 0.260983 0.155612 0.00000 -2.55679003e+00 1.30703946e+00 -2.13002290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4987 3.3222 -0.5414 7.3187 -52.3401 -46.9700 -50.9781 -4.2636 0.0669 -0.4144 -2.2440 3.1260 -0.8820 -4.2636 0.0669 -0.4144 -101.3413 46.0563 -0.6897 -4.2154 19.0948 -6.4312 -5.8492 17.6769 0.0818 0.1708 -1068.8205 -437.7819 -70.0246 23.2749 -37.4061 44.0084 5.7255 -36.3512 6.6438 -254.8784 -185.8301 -94.2689 0.1410 -12.3234 15.6988 0 -318.8174036 2.766E-9 6.319E-5 -1.6683681,2.3241401,-0.655772,-3.169892,0.0497426,-0.3080683 C01 [X(C4H5Br1O2)] -2.55679 1.3070395 -0.2130023 @ 0.000022493 -0.000037915 0.000006903 -0.000122592 0.000012396 0.000111885 0.000106543 -0.000016994 -0.000004551 -0.000080811 0.000137844 -0.000119188 0.000008715 -0.000021067 0.000007209 0.000139427 -0.000149831 -0.000024145 -0.000056412 -0.000053553 0.000031451 0.000005901 0.000005702 0.000002252 -0.000004330 0.000074245 -0.000003469 -0.000018784 0.000039154 0.000026333 0.000030809 -0.000025185 -0.000019047 -0.000030959 0.000035205 -0.000015634 159.94559999999996 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000093282 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.94559999999996 0 1 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19571.inp" -scrdir="/scratch/" chk=000093282-Freq.chk nprocshared=8 mem=31GB #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 000093282 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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| 0.000181 0.000068 0.061487 0.022258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.650500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 252.4083938733 81 183 81 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 0 159.94559999999996 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; 0.000000 3.173995 0.000000 3.238202 4.842937 0.000000 2.900863 1.369717 3.641879 0.000000 1.937577 2.413394 2.440608 1.373898 0.000000 4.653006 1.479891 6.063847 2.422002 3.721810 0.000000 2.947841 3.741620 1.257606 2.458012 1.470881 4.868775 0.000000 3.921046 2.119726 3.911944 1.102434 2.139711 2.562410 2.654352 0.000000 5.151443 2.133161 6.260195 2.750088 4.053983 1.104929 5.047484 2.637246 0.000000 5.162649 2.135233 6.231387 2.720865 4.035583 1.105100 5.013272 2.576822 1.816875 0.000000 5.024724 2.060373 6.888541 3.297069 4.470567 1.098406 5.748050 3.617840 1.805299 1.805161 0.000000 3.940189 3.948911 2.072042 2.579199 2.163113 4.790670 1.122520 2.282866 4.836719 4.786014 5.788992 0.000000 C4H5BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:6,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.1/rA:12BrOO1C3C3CC3HHHHH/rB:;;s2;s1s4;s2;s3s5;s4;s6;s6;s6;s7;/rC:;;;;;;;;;;;; 2.3032473 1.1163552 0.7556538 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= 1326 NPrTT= 6588 LenC2= 1282 LenP2D= 4839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.68D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -318.699474050758 -318.199384207074 0.500089843684 -318.538353996416 -0.338969789342 -318.808079908593 -0.269725912177 -318.809827411945 -0.001747503352 -318.816019728601 -0.006192316656 -318.817387620704 -0.001367892104 -318.817411147144 -0.000023526440 -318.817416923746 -0.000005776602 -318.817417006478 -0.000000082731 -318.817417046004 -0.000000039526 -318.817417048691 -0.000000002687 -318.817417049056 -0.000000000365 -318.817417049058 -0.000000000002 -318.817417049 14 3.085543230197e+02 -1.245740442154e+03 3.659603082123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6458462. IVT= 39523 IEndB= 39523 NGot= 4160749568 MDV= 4155193865 LenX= 4155193865 LenY= 4155186863 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= 3321 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= 4160749363 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6425144. 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= 3321 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= 3.67D-15 2.56D-09 XBig12= 3.73D+02 1.68D+01. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 1.96D+02 3.71D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 8.45D-01 1.58D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 7.50D-04 4.52D-03. 27 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 1.10D-07 4.61D-05. 4 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 7.81D-12 4.16D-07. 1 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 9.63D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.026 -1.471 74.151 0.038 -0.018 29.954 243.430 -13.857 128.775 -0.027 -0.017 41.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT135.900S 2017-06-19T12:11:31.000+02:00 -18.84033 -18.76242 -10.00561 -9.99388 -9.98362 -9.96833 -1.01765 -0.95373 -0.78335 -0.71855 -0.67573 -0.58358 -0.52333 -0.49058 -0.46659 -0.44780 -0.40950 -0.37699 -0.37144 -0.36051 -0.33365 -0.32141 -0.27648 -0.24983 -0.21910 -0.21065 -0.10147 -0.04891 -0.00195 0.00844 0.04900 0.05702 0.05940 0.07691 0.08542 0.12429 0.14577 0.14851 0.18103 0.20112 0.20569 0.22834 0.25295 0.26825 0.27421 0.33428 0.33490 0.34312 0.37543 0.38185 0.39462 0.42879 0.46348 0.46619 0.48281 0.50372 0.52030 0.62814 0.69212 0.71592 0.74349 0.77015 0.80583 0.82601 0.83135 0.89117 0.97726 1.00058 1.00831 1.05116 1.16291 1.22685 1.60109 1.73794 7.55144 22.27615 22.47355 22.49347 22.65098 41.45763 41.54525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.041549 -0.209742 -0.189722 0.007471 -0.171495 -0.512910 -0.079127 0.226535 0.236661 0.234173 0.260989 0.155618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O C C C C 0.041549 -0.209742 -0.189722 0.234006 -0.171495 0.218913 0.076491 0.00000 2.82941477e+00 5.34025699e-01 1.80581789e-03 1.07026275e+02 -1.47059030e+00 7.41512273e+01 3.75563965e-02 -1.84532159e-02 2.99543160e+01 -5.5405 -0.0007 0.0003 0.0008 5.1621 6.8632 57.5947 105.1820 115.6504 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 57.5894 105.1801 115.6459 163.7888 164.7365 306.9219 332.9191 431.3064 431.4644 525.4365 684.3789 837.5032 911.3782 944.4759 1106.9237 1109.3609 1168.3865 1205.1487 1300.7346 1386.3691 1433.4341 1459.1892 1469.9915 1608.9463 1628.2804 2841.0986 2984.7831 3071.6665 3085.8693 3148.2314 1.4171 2.5314 5.8349 3.1115 11.5070 4.1960 2.5817 7.5728 3.4160 5.7894 6.0638 1.4260 7.7778 1.7239 1.4885 1.5372 3.5119 3.9555 1.2783 1.1839 1.1642 1.0501 1.0497 8.8288 5.9786 1.0827 1.0315 1.0897 1.1058 1.1016 0.0028 0.0165 0.0460 0.0492 0.1840 0.2329 0.1686 0.8300 0.3747 0.9417 1.6733 0.5893 3.8063 0.9060 1.0745 1.1146 2.8246 3.3848 1.2742 1.3407 1.4094 1.3174 1.3364 13.4660 9.3391 5.1493 5.4145 6.0578 6.2039 6.4327 1.5790 0.9425 0.5723 18.8930 4.3610 7.4249 1.3294 4.3729 24.4644 42.4077 2.5126 15.9242 33.1693 3.9230 71.5179 75.8089 59.9671 262.9712 47.6078 11.3176 6.2217 32.1786 16.4333 265.3826 276.6929 100.3005 68.9072 13.6972 35.1303 10.6605 35 8 8 6 6 6 6 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.04 -0.50 0.40 0.04 0.46 0.44 0.00 0.02 -0.38 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.01 0.17 0.00 0.00 -0.07 0.00 0.00 -0.23 -0.22 0.36 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0.260900 0.600745 6 0.129431e+01 0.112038 0.257976 7 0.125090e+01 0.097223 0.223864 8 0.114255e+01 0.057874 0.133260 9 0.114242e+01 0.057827 0.133151 10 0.108603e+01 0.035842 0.082529 0.100000e+01 0.000000 0.000000 0.825109e+08 7.916512 18.228442 0.622638e+06 5.794236 13.341721 000093282 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1917 1.3574 0.0046 7.3186 -43.9650 -48.1921 -50.9979 9.5780 0.0228 -0.0083 3.7533 -0.4738 -3.2795 9.5780 0.0228 -0.0083 52.1127 -42.0520 0.1253 2.2325 -27.0953 0.0106 -9.8083 -12.8940 -0.1198 0.0249 -929.0949 -446.9975 -64.5181 82.3990 -0.0493 67.0148 -0.0926 0.4373 0.0366 -277.4588 -186.9869 -90.5977 0.1252 -0.4138 12.0544 (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 -318.817417 7.701E-9 6.839E-5 0.0820622 0.090351 C01 [X(C4H5Br1O2)] -2.5567869 1.3070149 -0.2129019 -0.0148046 0.0280273 -0.0034832 0.09517 -0.5074022 0.0163525 -0.0046938 0.0114227 0.0258539 -1.9156166 0.2117088 -0.1275539 -0.6982672 -0.1735118 -0.0540011 -0.0967359 0.0108962 -0.2780936 -1.2456058 -0.1419416 -0.0649839 0.115992 -0.3069762 0.0081131 -0.0686854 -0.0105853 -0.3316341 1.6997248 -0.0765565 0.1246109 0.7166078 -0.1313005 0.0563891 0.1036446 -0.0006064 0.0238878 -1.1863424 -0.2898397 -0.0672359 -0.4392462 0.7629838 -0.0493669 -0.0643322 -0.0376979 -0.2102329 0.9704383 -0.2013675 0.0577691 -0.3210312 0.2919474 -0.021277 0.0525323 -0.0129096 0.3263257 1.7057402 0.337351 0.1095814 0.3414675 0.4384509 0.0200689 0.1086467 0.0189899 0.1386855 0.0472133 0.0553974 -0.0118207 -0.0298419 -0.1048525 0.002987 -0.0098392 0.0081928 0.1987322 -0.0164927 0.0045805 0.0272471 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