Gaussian 09 GINC-KIMIK2124 CBGUSER 000078528 EM64L-G09RevD.01 13-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 183.3879 0 1 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20446.inp" -scrdir="/scratch/" chk=000078528.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 000078528 1 2 3 4 5 6 7 8 9 10 11 79 35 16 16 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 4 5 5 5 6 6 6 7 5 7 7 6 8 9 10 11 1.9512 1.7441 1.422 1.3756 1.2275 1.5139 1.0959 1.0967 1.0926 1.0934 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 5 3 3 3 6 6 8 1 1 1 5 5 10 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 8 9 9 5 10 11 10 11 11 3 4 4 116.4353 109.6395 109.2315 109.463 109.1618 110.435 108.8879 110.1776 106.9504 105.4833 111.9896 111.7739 110.1541 112.7936 124.3397 122.8668 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 7 7 7 4 5 5 3 3 3 8 8 8 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 6 8 9 2 2 4 1 10 11 1 10 11 1 10 11 -179.9904 60.432 -58.7057 179.9886 179.982 -0.0066 61.9648 -179.1294 -54.9749 -178.4149 -59.5091 64.6454 -58.7324 60.1734 -175.6721 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 51 100 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= 1431 NPrTT= 6813 LenC2= 1378 LenP2D= 4931. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 6.35D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00538 0.02020 0.03363 0.04539 0.05562 0.05840 0.06142 0.10919 0.13362 0.14956 0.15807 0.17005 0.18764 0.21573 0.22635 0.24151 0.26221 0.26751 0.32447 0.33734 0.34187 0.34961 0.35334 0.38248 0.47079 1.03112 RFO step: Lambda=-4.56451211D-07. 1 2 3 0.00194552 0.00000325 0.00000000 0.00000263 0.00000052 0.00000052 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.81371 3.48440 2.83913 2.59049 2.32917 2.86477 2.09282 2.08442 2.08067 2.07823 2.00854 1.86835 1.87551 1.90729 1.92722 1.97460 1.90792 1.95305 1.84408 1.84934 1.92750 1.95436 1.93118 1.87845 2.16160 2.24313 -2.91558 1.29726 -0.77119 -3.13742 -3.13644 0.00097 1.25122 -2.98289 -0.82229 -2.99549 -0.94642 1.21418 -0.85080 1.19828 -2.92431 0.00008 0.00010 -0.00019 0.00024 -0.00038 -0.00010 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00006 0.00007 0.00002 0.00000 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00005 0.00000 -0.00002 0.00005 0.00088 0.00068 -0.00022 0.00083 -0.00039 -0.00029 0.00010 -0.00003 -0.00004 -0.00015 0.00008 0.00047 0.00001 -0.00004 -0.00024 0.00010 -0.00029 -0.00010 -0.00074 -0.00099 0.00063 0.00042 0.00067 -0.00053 0.00042 0.00011 0.00224 0.00227 0.00263 -0.00049 -0.00003 0.00046 0.00212 0.00154 0.00316 0.00227 0.00169 0.00331 0.00178 0.00120 0.00283 0.00030 -0.00020 -0.00048 0.00001 -0.00016 -0.00014 -0.00009 0.00001 -0.00016 0.00003 0.00027 -0.00020 0.00003 0.00003 0.00006 -0.00013 0.00021 -0.00007 0.00013 -0.00015 0.00014 -0.00012 0.00008 -0.00014 -0.00003 0.00017 0.00080 0.00082 0.00054 0.00003 -0.00064 -0.00067 -0.00012 0.00008 0.00020 -0.00016 0.00004 0.00016 0.00006 0.00026 0.00038 0.00118 0.00049 -0.00070 0.00084 -0.00055 -0.00043 0.00001 -0.00003 -0.00020 -0.00012 0.00035 0.00027 0.00004 -0.00001 -0.00018 -0.00003 -0.00008 -0.00017 -0.00062 -0.00114 0.00077 0.00030 0.00074 -0.00067 0.00039 0.00028 0.00304 0.00309 0.00317 -0.00045 -0.00066 -0.00021 0.00200 0.00162 0.00337 0.00211 0.00173 0.00347 0.00184 0.00146 0.00321 3.81489 3.48489 2.83843 2.59133 2.32862 2.86434 2.09283 2.08439 2.08047 2.07811 2.00889 1.86862 1.87554 1.90728 1.92704 1.97457 1.90783 1.95288 1.84347 1.84820 1.92827 1.95466 1.93193 1.87778 2.16199 2.24341 -2.91254 1.30035 -0.76801 -3.13787 -3.13711 0.00076 1.25322 -2.98127 -0.81892 -2.99338 -0.94469 1.21765 -0.84895 1.19974 -2.92110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000085 0.006561 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.805310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 5 5 6 6 6 7 5 7 7 6 8 9 10 11 2.0181 1.8439 1.5024 1.3708 1.2325 1.516 1.1075 1.103 1.101 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 3 3 3 6 6 8 1 1 1 5 5 10 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 8 9 9 5 10 11 10 11 11 3 4 4 115.0809 107.0486 107.4585 109.2796 110.4216 113.136 109.3156 111.9017 105.6581 105.9594 110.4378 111.9768 110.6487 107.6272 123.8506 128.5217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 7 7 4 5 5 3 3 3 8 8 8 9 9 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 9 2 2 4 1 10 11 1 10 11 1 10 -167.0505 74.3273 -44.1857 -179.7609 -179.705 0.0558 71.6897 -170.9071 -47.1138 -171.629 -54.2258 69.5675 -48.747 68.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 183.3879 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 5.323219 0.000000 3.153369 2.606346 0.000000 5.087416 2.638992 2.287304 0.000000 2.852508 3.937934 1.422042 2.685761 0.000000 1.951179 4.983720 2.400263 4.178558 1.513907 0.000000 4.389865 1.744121 1.375561 1.227545 2.378243 3.678421 0.000000 3.834286 4.276688 2.061550 2.663591 1.095946 2.140608 2.658582 0.000000 3.010070 4.273628 2.064989 2.643496 1.096683 2.157309 2.649987 1.783808 0.000000 2.498801 5.967591 3.361308 4.813669 2.173584 1.092621 4.529385 2.498950 2.522724 0.000000 2.478216 5.044094 2.647910 4.622347 2.171485 1.093357 3.962262 2.529272 3.077165 1.792333 0.000000 3.1454037 0.5411937 0.4838989 -9.97096 -9.22099 -7.04680 -7.03345 -7.03159 -1.07249 -0.98912 -0.82825 -0.78764 -0.71114 -0.61664 -0.55098 -0.49410 -0.48452 -0.44500 -0.42642 -0.41524 -0.40112 -0.35776 -0.34013 -0.31259 -0.30447 -0.29356 -0.26970 -0.25492 -0.25076 -0.07411 -0.05238 -0.02969 0.03228 0.03658 0.04987 0.07137 0.10814 0.11188 0.14376 0.16342 0.17408 0.19306 0.20469 0.23197 0.26770 0.27099 0.29661 0.30579 0.32684 0.33818 0.40115 0.41609 0.45052 0.45756 0.47010 0.55392 0.59698 0.59760 0.63287 0.68845 0.69467 0.72817 0.79566 0.81917 0.84622 0.90601 0.91160 0.97577 1.06419 1.07979 1.12130 1.18884 1.57086 1.65294 5.84021 5.85326 5.86429 6.33865 8.74814 22.29754 22.44447 22.56973 41.45672 41.46320 217.64866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74078 -18.84634 -18.80266 -10.09260 -9.99179 -9.97096 -9.22099 -7.04680 -7.03345 -7.03159 -1.07249 -0.98912 -0.82825 -0.78764 -0.71114 -0.61664 -0.55098 -0.49410 -0.48452 -0.44500 -0.42642 -0.41524 -0.40112 -0.35776 -0.34013 -0.31259 -0.30447 -0.29356 -0.26970 -0.25492 -0.25076 -0.07411 -0.05238 -0.02969 0.03228 0.03658 0.04987 0.07137 0.10814 0.11188 0.14376 0.16342 0.17408 0.19306 0.20469 0.23197 0.26770 0.27099 0.29661 0.30579 0.32684 0.33818 0.40115 0.41609 0.45052 0.45756 0.47010 0.55392 0.59698 0.59760 0.63287 0.68845 0.69467 0.72817 0.79566 0.81917 0.84622 0.90601 0.91160 0.97577 1.06419 1.07979 1.12130 1.18884 1.57086 1.65294 5.84021 5.85326 5.86429 6.33865 8.74814 22.29754 22.44447 22.56973 41.45672 41.46320 217.64866 -0.00001 0.00009 -0.00001 -0.00004 -0.00028 -0.00003 -0.00015 0.00001 -0.00001 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-0.00022 -0.00041 -0.00030 -0.00030 0.00005 0.00000 0.00004 0.01306 -0.01417 -0.01943 0.03652 -0.07223 -0.02779 -0.15249 0.00459 0.11705 0.00503 -0.04185 -0.00667 0.12674 0.10725 0.09618 0.00494 0.02854 -0.13717 0.00344 -0.00383 0.00582 0.03806 -0.03799 0.01677 0.03443 0.00185 0.00174 0.03434 -0.05728 0.02671 -0.02603 -0.05569 0.10292 -0.07043 0.04441 -0.08006 -0.04648 -0.02584 0.01802 -0.07838 -0.01011 -0.03072 0.03155 -0.07956 0.00619 -0.03386 -0.04104 -0.10983 -0.03980 -0.09186 0.09592 -0.11706 0.00932 -0.19263 -0.04055 0.13536 0.07802 -0.46077 0.06833 0.34950 -1.07730 -0.04925 0.40692 0.69614 -0.05850 0.25114 0.00065 -0.00700 -0.00882 0.07361 0.02259 0.01244 0.02537 -0.00027 0.01134 0.00179 0.00458 0.00001 -0.00071 -0.00036 -0.00067 0.00392 0.00114 0.00025 0.00004 0.00028 -0.00027 -0.00072 0.00483 0.00486 -0.00511 0.00298 0.00226 -0.05011 -0.00230 0.03649 -0.00312 -0.02589 0.01671 0.06674 0.07942 0.09981 0.00001 0.02933 -0.16633 -0.00289 -0.00831 0.05964 0.16069 -0.07273 0.16746 0.30553 -0.11946 -0.25052 0.22010 -1.10885 -0.35671 -0.30735 0.13776 1.86104 -0.86727 0.20168 -1.14670 -0.32443 -0.14859 0.13551 -0.23591 -0.36068 -0.90564 0.33974 -0.62424 -0.03779 -0.19414 -0.64094 -0.03068 0.09612 -0.08356 -0.07250 -0.45006 0.16559 -0.57125 1.07866 -0.85856 -0.88822 0.85416 -0.99537 -0.43315 2.35117 -0.24248 -0.36638 -0.94926 0.22387 0.47603 -0.02827 0.02804 0.00354 -0.06498 -0.02224 0.01905 -0.17862 0.05867 0.04627 0.04081 -0.00415 -0.00001 0.00006 0.00002 0.00000 -0.00026 -0.00035 -0.00019 0.00002 0.00001 0.00002 0.00099 -0.00321 -0.01233 0.06394 -0.02645 0.12896 0.02999 0.06419 0.03114 -0.03092 -0.12293 0.19493 -0.09359 0.04303 -0.02900 0.02926 0.00224 0.00504 0.02450 -0.01682 -0.08877 0.00247 -0.00019 0.04783 -0.00910 -0.02249 -0.01439 0.09681 -0.02612 0.00292 0.12312 -0.04110 -0.04100 -0.02926 -0.02124 -0.01249 0.01449 0.03050 0.08216 -0.13221 0.02162 0.04494 -0.05518 -0.02305 0.01443 0.02016 -0.01015 -0.12268 -0.01266 -0.01214 0.00909 0.00579 0.07702 -0.29380 0.01839 -0.16140 -0.09006 0.05249 0.21047 0.65512 -0.09306 0.93215 0.40263 -0.80539 -0.02369 -0.08685 0.00015 -0.00602 -0.00551 0.11010 0.01307 0.00077 0.02038 0.00900 -0.00097 -0.00213 0.00291 0.00001 -0.00040 -0.00007 -0.00102 0.00065 0.00358 0.00019 -0.00008 -0.00009 -0.00012 0.00416 0.00915 0.00338 -0.01750 -0.00885 0.01789 0.03030 0.00779 0.01105 -0.00375 -0.05580 0.12230 -0.07626 0.08194 0.01430 0.04180 0.00089 0.00519 0.05896 -0.01257 -0.14788 0.00603 -0.00247 0.15104 -0.07136 -0.51748 -0.01492 0.23636 -0.35824 -0.23142 1.98778 -1.01080 -0.78785 -0.35712 -0.49889 -0.12982 -0.21153 0.46104 0.77247 -1.11537 0.42235 0.30690 -0.24539 0.14868 -0.13590 0.19465 0.08871 -0.11210 -0.08371 0.14081 0.03709 -0.03026 0.12744 -0.55250 -0.15533 0.33583 1.34210 -0.08750 -1.05012 -1.16885 0.11826 -2.15174 -1.30661 0.79436 -0.00786 0.13119 0.00526 0.02150 0.02039 -0.24310 -0.01635 0.03710 -0.11055 -0.11708 0.00489 0.00503 -0.00339 -0.00001 0.00003 0.00001 -0.00011 -0.00022 -0.00036 -0.00020 0.00003 0.00000 0.00001 0.00286 -0.00468 -0.01312 0.06202 -0.02647 0.10919 0.09729 0.02023 -0.05577 -0.07453 0.14152 -0.02976 0.13597 0.13042 0.02104 -0.00685 0.01323 -0.04248 -0.00979 -0.06600 0.06667 -0.00306 -0.02109 -0.02191 -0.03022 -0.00961 -0.02091 -0.07190 0.00694 -0.05155 0.05992 0.13443 -0.03881 0.03950 -0.00241 0.03314 0.10919 -0.04350 -0.02296 0.03045 -0.01462 0.01960 -0.07418 -0.03539 0.02716 0.05091 0.04250 -0.12627 -0.03789 -0.05829 -0.01241 0.01056 0.02850 -0.18256 0.08000 0.07457 -0.22820 0.00660 0.08760 0.59348 -0.10402 -1.15217 -0.02497 -0.70139 0.00829 -0.09457 0.00107 -0.00385 -0.00651 0.09082 0.01374 0.00624 0.02027 0.00986 -0.00148 -0.00143 0.00299 0.00004 0.00034 0.00005 0.00145 0.00053 0.00396 0.00113 -0.00010 0.00021 -0.00014 -0.00776 -0.00084 0.00037 -0.01612 -0.00290 0.02203 0.01705 0.02722 -0.03406 -0.02302 0.05777 -0.00755 0.06893 0.10255 0.00905 -0.01153 0.03199 -0.08891 -0.01224 -0.09910 0.11979 0.06748 -0.04843 -0.05019 -0.32974 -0.06340 -0.37431 -0.36170 -0.50250 -0.81892 0.93929 2.06199 0.30921 0.30205 -0.13360 0.01846 0.86008 -0.33000 -0.72891 0.38614 -0.24882 -0.50843 -0.47274 -0.11302 0.48337 0.37992 0.14109 -0.38070 -0.10087 -0.16209 -0.00854 -0.16483 -0.09052 -0.03939 -0.12065 0.50783 0.45888 -0.81210 -0.53083 -1.65750 -0.14497 2.44844 0.63254 0.37186 0.03547 0.00863 -0.02059 0.01106 0.01059 -0.00728 -0.07589 -0.06794 -0.11469 -0.13307 -0.01154 -0.00373 -0.01592 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21285 0.76884 1.33285 1.10958 1.22147 0.51307 0.31450 0.41983 0.02695 0.02381 0.02096 0.74386 1.22397 0.97493 1.00980 1.10417 0.89569 1.79574 1.79069 1.80116 0.22722 0.22761 0.22727 0.84121 0.77639 0.90470 0.79103 0.68110 0.92851 1.13231 0.85937 0.95163 0.85595 0.99786 1.19252 1.26202 0.13146 0.34953 0.43886 1.13255 0.85913 0.98220 0.84276 1.27108 1.07367 1.03248 0.38924 0.23217 0.34545 1.17433 0.81425 0.75242 0.57053 0.81703 0.81610 0.99343 -0.01046 0.07860 0.20775 1.17434 0.81415 0.72366 0.82055 0.89496 0.84452 0.90129 0.14540 0.17825 0.21634 1.17453 0.81422 0.81500 0.28408 0.82662 0.86499 0.79623 0.11066 0.07880 0.16785 0.51415 0.23634 0.51210 0.22254 0.50967 0.20251 0.51030 0.18999 1.7004 -1.7602 -1.4402 2.8396 -61.3027 -57.5764 -55.4282 -7.6387 -1.0330 2.3560 -3.2003 0.5260 2.6742 -7.6387 -1.0330 2.3560 -41.3735 -48.9615 -10.8366 -6.7951 -19.4199 -13.0222 -11.0623 -16.4203 -3.4621 -0.1360 -1679.2718 -374.0170 -126.7238 -55.2280 -56.7119 -18.6998 -3.4523 -54.5827 -10.3930 -325.3932 -288.4762 -82.2982 7.9448 -6.3635 0.3865 0 0 0 0 0 0 0 0 0 0 0 183.3879 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 5.438852 0.000000 3.349534 2.609573 0.000000 5.065654 2.729627 2.345836 0.000000 2.941670 4.038158 1.502401 2.803507 0.000000 2.018127 4.991965 2.427113 4.260099 1.515971 0.000000 4.431857 1.843867 1.370831 1.232542 2.425377 3.679687 0.000000 3.934295 4.420644 2.117092 2.961350 1.107473 2.167091 2.790124 0.000000 3.054820 4.346151 2.137337 2.586683 1.103027 2.197468 2.600536 1.803133 0.000000 2.546484 6.000414 3.396214 4.934618 2.162445 1.101044 4.550155 2.473753 2.603525 0.000000 2.550057 4.961956 2.591699 4.738609 2.180700 1.099753 3.949131 2.594729 3.108556 1.809905 0.000000 2.8912490 0.5177608 0.4736130 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= 85 85 85 85 85 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 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 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= 1431 NPrTT= 6813 LenC2= 1376 LenP2D= 4892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 6.98D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -739.994554750864 -739.630773130586 0.363781620278 -739.974222577446 -0.343449446860 -740.171990263230 -0.197767685784 -740.179976746330 -0.007986483100 -740.183201426722 -0.003224680392 -740.184096326697 -0.000894899975 -740.184107975780 -0.000011649083 -740.184111879017 -0.000003903237 -740.184112084146 -0.000000205129 -740.184112091200 -0.000000007053 -740.184112093495 -0.000000002296 -740.184112093496 0.000000000000 -740.184112093499 -0.000000000003 -740.184112093 14 7.292515202253e+02 -2.410028547760e+03 6.078187577904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278183. IVT= 42497 IEndB= 42497 NGot= 4160749568 MDV= 4153378366 LenX= 4153378366 LenY= 4153370356 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.68972195e-01 -6.92507481e-01 -5.66614843e-01 1 2 3 4 5 6 7 8 9 10 11 35 17 8 8 6 6 6 1 1 1 1 0.010830181 0.017508594 0.013736508 -0.012746097 0.026196822 -0.006641940 -0.018688135 0.040312731 -0.012904023 -0.011937990 -0.015800331 0.007795096 0.019846562 -0.025381351 0.005882559 -0.007246483 -0.001641793 -0.009738626 0.023034120 -0.023196231 0.004115877 -0.002408707 -0.007996078 -0.002766651 -0.000764265 -0.003938257 0.004989810 0.000563976 -0.005629300 0.000915374 -0.000483163 -0.000434806 -0.005383984 0.040312731 0.014129446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.191451969516 -740.193132940036 -0.001680970521 -740.193145175299 -0.000012235263 -740.193145490806 -0.000000315507 -740.193147342563 -0.000001851757 -740.193147512494 -0.000000169931 -740.193147518823 -0.000000006329 -740.193147519642 -0.000000000819 -740.193147519735 -0.000000000093 -740.193147519741 -0.000000000006 -740.193147520 10 7.288637239857e+02 -2.395513077724e+03 6.008890561272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278183. IVT= 42497 IEndB= 42497 NGot= 4160749568 MDV= 4153378366 LenX= 4153378366 LenY= 4153370356 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724489 -18.856133 -18.813408 -10.096362 -10.004346 -9.982590 -9.203168 -7.029162 -7.015827 -7.014222 -1.062981 -0.989277 -0.797989 -0.776985 -0.714037 -0.613625 -0.554870 -0.480772 -0.477661 -0.448628 -0.423561 -0.414143 -0.404592 -0.354243 -0.349234 -0.302920 -0.300562 -0.291929 -0.272652 -0.259963 -0.255889 -0.077276 -0.074369 -0.056462 0.026391 0.030442 0.036113 0.046055 0.097112 0.105297 0.133390 0.153016 0.159042 0.171539 0.206074 0.238660 0.249987 0.267076 0.287238 0.303356 0.334228 0.343078 0.394131 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5.164555 16.509094 16.476498 16.558998 3.054294 34.805790 57.397754 57.402839 57.379348 105.848800 105.848420 561.825314 7.288637239857D+02 PT412.100S 2017-06-13T09:45:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O O C C C H H H H 0.035280 0.054977 -0.171511 -0.160730 -0.213965 -0.713455 0.067015 0.249508 0.265357 0.287819 0.299706 0.00000 -9.98259 -9.20317 -7.02916 -7.01583 -7.01422 -1.06298 -0.98928 -0.79799 -0.77699 -0.71404 -0.61362 -0.55487 -0.48077 -0.47766 -0.44863 -0.42356 -0.41414 -0.40459 -0.35424 -0.34923 -0.30292 -0.30056 -0.29193 -0.27265 -0.25996 -0.25589 -0.07728 -0.07437 -0.05646 0.02639 0.03044 0.03611 0.04605 0.09711 0.10530 0.13339 0.15302 0.15904 0.17154 0.20607 0.23866 0.24999 0.26708 0.28724 0.30336 0.33423 0.34308 0.39413 0.41520 0.44541 0.45144 0.46780 0.54408 0.59077 0.61282 0.63239 0.68938 0.70332 0.72783 0.77835 0.81637 0.83509 0.87237 0.90512 0.95714 1.05428 1.06945 1.11463 1.17024 1.56866 1.62208 5.85424 5.86791 5.88020 6.11938 8.71240 22.28716 22.42499 22.55426 41.43831 41.45329 217.60147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72449 -18.85613 -18.81341 -10.09636 -10.00435 -9.98259 -9.20317 -7.02916 -7.01583 -7.01422 -1.06298 -0.98928 -0.79799 -0.77699 -0.71404 -0.61362 -0.55487 -0.48077 -0.47766 -0.44863 -0.42356 -0.41414 -0.40459 -0.35424 -0.34923 -0.30292 -0.30056 -0.29193 -0.27265 -0.25996 -0.25589 -0.07728 -0.07437 -0.05646 0.02639 0.03044 0.03611 0.04605 0.09711 0.10530 0.13339 0.15302 0.15904 0.17154 0.20607 0.23866 0.24999 0.26708 0.28724 0.30336 0.33423 0.34308 0.39413 0.41520 0.44541 0.45144 0.46780 0.54408 0.59077 0.61282 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0.00095 -0.00028 0.00003 0.00016 -0.00021 0.00154 0.00669 0.00451 -0.00086 0.00208 -0.00612 -0.04563 0.03368 0.02868 0.00705 0.02062 -0.00691 -0.08833 0.06624 0.11937 -0.11351 -0.05696 0.04847 0.01401 0.00951 -0.05364 0.14887 -0.07437 0.13301 -0.16381 0.27176 -0.25597 -0.20681 -0.67461 -0.74024 -0.53640 1.03201 0.80035 1.63535 0.23578 -1.16783 0.25517 -0.05122 0.26923 0.26334 -0.86310 0.15319 0.37054 -0.37339 0.35243 -0.30749 -0.61343 0.04610 0.02158 0.21401 -0.01169 -0.33241 0.25832 0.59376 -1.32482 -0.22748 -0.61554 0.04227 -1.39987 -0.19216 2.00160 -1.59820 -0.13375 0.40855 -0.00616 0.26872 -0.02021 0.03089 0.00778 -0.18162 0.01781 0.02722 -0.16353 0.06948 0.04097 0.01580 0.00371 -0.00001 0.00005 0.00002 -0.00001 -0.00025 -0.00038 -0.00017 0.00002 -0.00001 0.00003 0.00087 -0.00308 -0.03688 0.05715 -0.03044 0.13244 0.01306 0.05864 -0.05738 -0.00206 0.12471 0.20784 0.00411 0.06768 -0.02519 -0.00767 0.02889 -0.00261 0.00888 -0.02450 0.08065 -0.00239 0.00105 0.04976 0.05556 -0.00940 -0.07324 -0.02230 -0.01769 -0.02684 0.11767 -0.02971 -0.06355 0.03614 -0.01636 -0.00940 0.01216 0.00575 0.09736 0.12694 0.05251 -0.02030 -0.04900 -0.03183 -0.01023 0.00804 -0.01815 -0.13741 0.02071 0.00637 0.03371 0.07922 0.08645 0.26219 -0.02283 -0.13709 -0.15886 0.10629 0.09776 0.65488 0.54641 0.86833 0.23402 0.75701 -0.02482 -0.08246 0.00389 -0.01003 -0.00807 0.12029 0.01201 0.00119 0.02063 0.00870 -0.00094 -0.00221 0.00260 0.00001 -0.00038 -0.00008 -0.00082 0.00048 0.00354 0.00022 -0.00009 0.00000 -0.00016 0.00439 0.00943 0.00788 -0.01416 -0.00882 0.02225 0.02297 0.01009 -0.01868 0.01310 0.06753 0.14824 0.01228 0.08706 0.02874 0.00014 0.04124 -0.00599 0.02913 -0.02697 0.14051 -0.04245 0.00775 0.11702 -0.09266 -0.29085 -0.50596 0.03673 -0.24340 -0.47319 1.83002 -0.36687 -1.26424 0.40950 -0.41303 -0.12156 0.00474 -0.35299 0.89010 1.05835 0.32840 -0.11222 -0.29345 0.12749 0.05728 0.29325 0.03038 -0.16604 -0.14912 0.02430 0.13531 0.12811 0.18913 0.53579 0.25135 -0.46435 1.37273 -0.24292 -0.47543 -1.35351 -1.13753 -2.06646 -0.78583 -0.70034 0.00303 0.09742 -0.00559 0.03224 0.02517 -0.24259 -0.01996 0.02880 -0.10882 -0.11412 0.00292 0.00420 -0.00386 -0.00001 0.00004 0.00003 -0.00007 -0.00025 -0.00037 -0.00018 0.00003 -0.00001 0.00002 0.00253 -0.00478 -0.03663 0.05359 -0.02948 0.11431 0.08743 -0.02794 -0.04678 -0.07897 -0.15355 -0.08114 -0.12094 0.10662 0.05144 -0.02052 -0.02780 0.01325 -0.00946 -0.05138 -0.06382 0.00285 -0.02669 -0.02762 -0.05028 -0.04709 0.04354 -0.01127 0.02628 -0.03374 0.06142 -0.09522 0.11389 -0.03825 -0.01503 0.03578 -0.00206 0.10955 -0.03384 -0.02308 0.01038 0.00324 -0.07116 -0.04699 -0.05000 0.01912 0.01296 -0.14170 0.06878 -0.02348 0.01945 0.01790 0.04427 0.20447 -0.11538 0.07108 -0.05209 -0.00471 -0.02531 0.64719 -0.61115 -0.89586 0.44333 0.63218 -0.00948 -0.11756 0.00374 -0.00782 -0.00884 0.09755 0.01316 0.00457 0.02199 0.00858 -0.00216 -0.00239 0.00276 0.00003 0.00022 -0.00001 0.00116 0.00064 0.00378 0.00093 -0.00014 0.00015 -0.00017 -0.00470 -0.00139 0.00523 -0.01268 -0.00364 0.02054 0.02292 -0.01043 -0.03675 -0.02900 -0.06635 -0.04091 -0.06727 0.09399 0.04344 -0.05183 -0.04598 0.04069 -0.00817 -0.07608 -0.12115 0.08120 -0.03351 -0.07136 -0.21716 -0.40192 0.22967 -0.31818 -0.07509 -0.79088 0.84341 -0.74459 2.07360 0.05519 -0.26604 -0.09697 -0.18598 0.91786 -0.55046 -0.31051 -0.43430 0.38732 -0.54460 -0.23007 -0.48956 -0.14346 -0.13272 -0.31527 0.17627 -0.11619 -0.03085 -0.21332 -0.02369 0.09493 0.24688 0.24446 0.53910 -0.80538 0.11169 -1.71392 1.16917 2.08584 -0.43881 -0.28374 0.07139 0.07607 -0.01489 0.01464 0.01635 0.00045 -0.06412 -0.05564 -0.11996 -0.12057 -0.00719 0.00291 -0.01312 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21472 0.76929 1.32490 1.14516 1.18018 0.51918 0.36249 0.39766 0.02667 0.02343 0.02123 0.74387 1.22396 0.97502 1.01040 1.10048 0.90754 1.79612 1.78993 1.80054 0.22775 0.22837 0.22767 0.83924 0.75840 0.89271 0.83545 0.72222 0.93456 1.13246 0.85921 0.96186 0.87504 0.99474 1.17510 1.23517 0.15490 0.37370 0.42178 1.13259 0.85908 0.98641 0.84379 1.23795 1.07998 1.04536 0.38278 0.26984 0.31558 1.17445 0.81419 0.75452 0.60398 0.78700 0.80483 0.98694 0.00486 0.08704 0.20328 1.17440 0.81419 0.72573 0.81486 0.89100 0.84569 0.87007 0.13890 0.18236 0.20449 1.17465 0.81421 0.81217 0.30583 0.81362 0.83171 0.78936 0.10423 0.09317 0.15181 0.50862 0.23896 0.50647 0.21822 0.50606 0.21337 0.50553 0.19281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O O C C C H H H H 0.015089 -0.014215 -0.183965 -0.153363 -0.221060 -0.661707 0.109254 0.252420 0.275312 0.280572 0.301662 0.00000 9.38190028e-01 -9.68328212e-01 -6.42951368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3846 -2.4612 -1.6342 3.7967 -62.3694 -56.7038 -56.5219 -6.0418 -1.0877 2.9111 -3.8377 1.8279 2.0098 -6.0418 -1.0877 2.9111 -37.3727 -52.3297 -14.0843 -6.7966 -22.2203 -16.1021 -8.4790 -15.3475 -5.3341 -0.5265 -1719.5600 -370.0172 -171.4076 -33.2515 -83.5820 -6.2212 2.0736 -79.3558 -2.8882 -330.4589 -301.9293 -88.0905 12.1152 -14.8678 4.4784 0 -740.1931475 7.198E-9 1.645E-4 -2.8532397,1.3589971,1.4942426,-4.4919567,-0.8086788,2.1643316 C01 [X(C3H4Br1Cl1O2)] 0.93819 -0.9683282 -0.6429514 @ 0.000024171 0.000079032 0.000045576 -0.000034578 0.000073838 -0.000038318 0.000311138 -0.000087793 -0.000051243 0.000137047 0.000276000 -0.000207217 -0.000028209 0.000205699 -0.000064769 -0.000111203 -0.000302804 -0.000131733 -0.000326529 -0.000471416 0.000323318 0.000025176 0.000007052 0.000019492 -0.000005409 0.000027406 -0.000012589 0.000006340 0.000097286 0.000036598 0.000002058 0.000095699 0.000080885 183.3879 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000078528 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.3879 0 1 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9313.inp" -scrdir="/scratch/" chk=000078528-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 000078528 1 2 3 4 5 6 7 8 9 10 11 79 35 16 16 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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| 0.000443 0.000173 0.046724 0.014714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 325.5671426336 87 191 87 31 31 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 0 183.3879 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 5.438852 0.000000 3.349534 2.609573 0.000000 5.065654 2.729627 2.345836 0.000000 2.941670 4.038158 1.502401 2.803507 0.000000 2.018128 4.991965 2.427113 4.260099 1.515970 0.000000 4.431857 1.843867 1.370830 1.232542 2.425376 3.679687 0.000000 3.934296 4.420644 2.117092 2.961350 1.107474 2.167091 2.790124 0.000000 3.054820 4.346152 2.137338 2.586684 1.103027 2.197467 2.600536 1.803133 0.000000 2.546484 6.000414 3.396214 4.934618 2.162445 1.101044 4.550155 2.473754 2.603525 0.000000 2.550057 4.961956 2.591699 4.738609 2.180700 1.099753 3.949130 2.594729 3.108556 1.809905 0.000000 C3H4BrClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 183.3879 AuxInfo=1/0/N:6,5,7,1,2,4,3/CRV:3.3,6.1/rA:11BrClOO1CCC3HHHH/rB:;;;s3;s1s5;s2s3s4;s5;s5;s6;s6;/rC:;;;;;;;;;;; 2.8912485 0.5177607 0.4736129 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= 1431 NPrTT= 6813 LenC2= 1376 LenP2D= 4892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 6.98D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -740.020673450277 -739.649093966398 0.371579483879 -739.981587858286 -0.332493891888 -740.187975348527 -0.206387490241 -740.190579319305 -0.002603970778 -740.191959010084 -0.001379690779 -740.193045284680 -0.001086274595 -740.193121288453 -0.000076003774 -740.193137814394 -0.000016525940 -740.193138331447 -0.000000517054 -740.193138417714 -0.000000086267 -740.193138422104 -0.000000004390 -740.193138422167 -0.000000000062 -740.193138422163 0.000000000003 -740.193138422 14 7.288637408090e+02 -2.395512992924e+03 6.008889710588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278149. IVT= 42463 IEndB= 42463 NGot= 939524096 MDV= 932152928 LenX= 932152928 LenY= 932144918 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= 3828 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= 939523895 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8240403. 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= 3828 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= 4.82D-15 2.78D-09 XBig12= 1.01D+02 4.38D+00. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.82D-15 2.78D-09 XBig12= 4.41D+01 1.31D+00. 33 vectors produced by pass 2 Test12= 4.82D-15 2.78D-09 XBig12= 3.89D-01 1.42D-01. 33 vectors produced by pass 3 Test12= 4.82D-15 2.78D-09 XBig12= 3.61D-04 2.63D-03. 25 vectors produced by pass 4 Test12= 4.82D-15 2.78D-09 XBig12= 5.41D-08 3.08D-05. 4 vectors produced by pass 5 Test12= 4.82D-15 2.78D-09 XBig12= 4.84D-12 3.50D-07. 2 vectors produced by pass 6 Test12= 4.82D-15 2.78D-09 XBig12= 9.09D-16 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.037 2.261 66.205 -2.550 1.777 44.826 100.908 1.679 128.477 -4.272 -6.578 82.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT160.800S 2017-06-13T09:46:44.000+02:00 -100.72449 -18.85613 -18.81341 -10.09636 -10.00435 -9.98259 -9.20317 -7.02917 -7.01583 -7.01423 -1.06298 -0.98928 -0.79799 -0.77698 -0.71404 -0.61363 -0.55487 -0.48077 -0.47766 -0.44863 -0.42356 -0.41414 -0.40459 -0.35424 -0.34924 -0.30292 -0.30056 -0.29193 -0.27265 -0.25996 -0.25589 -0.07728 -0.07437 -0.05646 0.02639 0.03046 0.03611 0.04606 0.09712 0.10529 0.13339 0.15302 0.15904 0.17154 0.20607 0.23863 0.24998 0.26708 0.28724 0.30335 0.33425 0.34309 0.39413 0.41520 0.44544 0.45150 0.46785 0.54409 0.59078 0.61282 0.63239 0.68937 0.70336 0.72783 0.77834 0.81637 0.83509 0.87237 0.90512 0.95715 1.05428 1.06945 1.11462 1.17024 1.56866 1.62207 5.85424 5.86794 5.88018 6.11938 8.71239 22.28716 22.42499 22.55426 41.43831 41.45329 217.60147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl O O C C C H H H H 0.015069 -0.014240 -0.183957 -0.153372 -0.221099 -0.661671 0.109295 0.252428 0.275332 0.280562 0.301653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Cl O O C C C 0.015069 -0.014240 -0.183957 -0.153372 0.306661 -0.079455 0.109295 0.00000 7.97687799e-01 1.05831613e+00 6.89150922e-01 7.20372011e+01 2.26142279e+00 6.62046314e+01 -2.55003450e+00 1.77659122e+00 4.48261943e+01 -7.0435 -0.0033 -0.0032 -0.0031 5.4105 9.6465 22.8982 45.8096 146.3760 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 20.8760 45.7850 146.3754 157.4437 248.7360 343.1288 410.5887 431.3024 542.2731 612.7218 761.3449 793.7044 907.6158 961.8985 1062.4643 1073.2054 1164.7491 1209.3130 1277.4019 1357.4480 1429.6692 1451.9174 1691.4388 3002.4402 3063.1497 3091.3101 3147.6811 10.8079 13.1852 11.5791 4.1320 2.3640 6.9507 4.2978 8.6964 3.9289 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