Gaussian 09 GINC-KIMIK2076 CBGUSER 000230403 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.85909999999996 0 1 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19370.inp" -scrdir="/scratch/" chk=000230403.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000230403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 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 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 7 8 10 16 11 17 10 11 8 9 10 11 12 13 14 15 1.9958 1.9582 1.3662 1.0011 1.3698 0.9993 1.2052 1.204 1.5321 1.5099 1.5333 1.5145 1.1321 1.1063 1.1028 1.1014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 10 11 1 1 1 8 8 9 2 2 2 7 7 11 7 7 7 13 13 14 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 16 17 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 5 7 7 6 8 8 112.188 112.7879 106.2195 109.4494 104.0771 114.8132 108.949 112.5984 110.8729 107.4518 105.1768 112.6098 110.4516 109.9767 111.9344 111.9349 112.2968 107.3477 106.6452 106.3115 121.498 110.522 127.9691 121.4457 108.1222 130.4297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 17 17 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 7 7 12 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 6 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 3 5 3 5 3 5 4 6 4 6 4 6 0.9879 -177.9015 -0.4259 179.0727 179.4832 -60.0863 63.3003 -59.4163 61.0142 -175.5992 67.9096 -171.6599 -48.2734 64.9656 -55.611 -175.1082 -54.3497 -174.9263 65.5765 -179.7964 59.627 -59.8703 84.7952 -94.0035 -162.2156 18.9857 -33.6426 147.5587 -101.2396 78.1984 136.3822 -44.1798 12.7316 -167.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2807 LenP2D= 10145. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00347 0.00624 0.01142 0.02075 0.02137 0.02712 0.04003 0.04372 0.04505 0.05788 0.05996 0.06136 0.07446 0.09705 0.11256 0.12244 0.15137 0.15642 0.16006 0.16018 0.16059 0.16316 0.18354 0.20121 0.21412 0.23519 0.24262 0.25016 0.25270 0.26893 0.28837 0.30317 0.30713 0.31152 0.32862 0.33375 0.33545 0.38526 0.47523 0.47751 0.50611 0.51675 0.90659 1.02578 RFO step: Lambda=-3.87180863D-07. 1 2 3 0.00167112 0.00000190 0.00000000 0.00000143 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.96372 3.88299 2.62626 1.88105 2.63436 1.88215 2.35948 2.35794 2.90430 2.88621 2.91456 2.88220 2.07649 2.07867 2.07708 2.08897 1.90882 1.91444 1.80193 1.88069 1.76738 2.05731 1.90419 2.01570 1.90592 1.84246 1.79650 2.02928 1.93645 1.93580 1.92308 1.92343 1.90716 1.92605 1.89347 1.88999 2.14954 1.94857 2.18505 2.14909 1.90419 2.22978 0.03605 -3.09792 -0.02033 3.10541 3.13117 -1.07055 1.16290 -1.08184 0.99962 -3.05011 1.26211 -2.93961 -0.70615 1.09434 -1.03527 -3.11004 -0.93370 -3.06331 1.14511 3.05480 0.92519 -1.14958 1.60559 -1.52819 -2.78511 0.36429 -0.42017 2.72923 -1.64984 1.47496 2.51779 -0.64059 0.28401 -2.87437 -0.00014 0.00002 0.00006 0.00002 0.00012 0.00000 0.00006 0.00008 0.00001 0.00002 0.00005 0.00017 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00010 0.00005 0.00011 -0.00008 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00002 -0.00006 0.00004 0.00006 0.00005 0.00006 -0.00002 -0.00004 0.00003 -0.00007 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00047 -0.00037 0.00006 -0.00003 0.00008 -0.00002 -0.00002 -0.00001 0.00027 0.00001 0.00011 0.00033 -0.00004 0.00000 0.00003 0.00001 0.00002 0.00008 0.00013 0.00012 0.00011 0.00005 -0.00020 -0.00014 0.00013 -0.00002 -0.00005 0.00010 -0.00006 -0.00010 -0.00004 0.00006 -0.00002 -0.00006 0.00005 0.00002 0.00017 -0.00009 -0.00008 0.00000 -0.00009 0.00009 0.00003 -0.00001 0.00005 -0.00009 -0.00024 -0.00010 -0.00022 0.00004 0.00018 0.00006 -0.00034 -0.00021 -0.00033 0.00017 0.00023 0.00019 -0.00013 -0.00006 -0.00011 0.00030 0.00037 0.00032 -0.00053 -0.00058 -0.00040 -0.00045 -0.00068 -0.00073 -0.00014 -0.00028 -0.00035 -0.00049 -0.00025 -0.00039 -0.00082 0.00038 0.00008 0.00005 0.00018 -0.00002 0.00001 0.00003 -0.00013 -0.00001 0.00022 0.00034 -0.00001 0.00000 -0.00005 -0.00001 0.00009 -0.00019 -0.00005 0.00045 -0.00013 0.00003 -0.00059 0.00028 0.00063 -0.00042 0.00006 -0.00022 0.00001 -0.00002 -0.00033 -0.00013 -0.00021 0.00012 0.00028 0.00030 0.00017 -0.00008 -0.00010 0.00023 -0.00032 0.00010 0.00044 0.00030 -0.00116 -0.00082 -0.00050 -0.00071 -0.00092 0.00005 -0.00016 -0.00037 -0.00012 -0.00034 -0.00055 -0.00064 -0.00048 -0.00063 -0.00093 -0.00077 -0.00092 -0.00036 -0.00019 -0.00035 0.00286 0.00272 0.00256 0.00241 0.00227 0.00213 0.00323 0.00359 0.00288 0.00324 0.00307 0.00344 -0.00129 0.00002 0.00014 0.00002 0.00027 -0.00004 -0.00001 0.00002 0.00014 0.00000 0.00032 0.00068 -0.00005 0.00000 -0.00002 0.00000 0.00011 -0.00011 0.00008 0.00057 -0.00002 0.00008 -0.00079 0.00014 0.00076 -0.00044 0.00001 -0.00012 -0.00006 -0.00012 -0.00038 -0.00007 -0.00023 0.00005 0.00033 0.00031 0.00034 -0.00017 -0.00017 0.00023 -0.00041 0.00019 0.00047 0.00029 -0.00111 -0.00090 -0.00073 -0.00081 -0.00114 0.00010 0.00002 -0.00032 -0.00047 -0.00055 -0.00088 -0.00047 -0.00024 -0.00044 -0.00106 -0.00083 -0.00103 -0.00006 0.00017 -0.00002 0.00233 0.00214 0.00215 0.00196 0.00159 0.00140 0.00309 0.00332 0.00253 0.00275 0.00283 0.00305 3.96243 3.88301 2.62640 1.88107 2.63462 1.88210 2.35946 2.35796 2.90444 2.88621 2.91488 2.88287 2.07644 2.07866 2.07706 2.08897 1.90893 1.91433 1.80202 1.88126 1.76736 2.05739 1.90340 2.01583 1.90668 1.84202 1.79651 2.02916 1.93640 1.93568 1.92270 1.92336 1.90692 1.92611 1.89380 1.89031 2.14988 1.94840 2.18487 2.14932 1.90378 2.22997 0.03652 -3.09764 -0.02144 3.10451 3.13044 -1.07137 1.16176 -1.08174 0.99964 -3.05042 1.26165 -2.94015 -0.70703 1.09387 -1.03551 -3.11048 -0.93476 -3.06414 1.14408 3.05474 0.92537 -1.14960 1.60792 -1.52606 -2.78295 0.36625 -0.41857 2.73063 -1.64675 1.47828 2.52031 -0.63784 0.28684 -2.87132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.007021 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.348477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 7 8 10 16 11 17 10 11 8 9 10 11 12 13 14 15 2.0975 2.0548 1.3898 0.9954 1.394 0.996 1.2486 1.2478 1.5369 1.5273 1.5423 1.5252 1.0988 1.1 1.0991 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 10 11 1 1 1 8 8 9 2 2 2 7 7 11 7 7 7 13 13 14 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 16 17 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 5 7 7 6 8 8 109.3675 109.6893 103.2432 107.7553 101.2636 117.8749 109.1019 115.4908 109.2013 105.5654 102.9317 116.2692 110.9505 110.9132 110.1842 110.2046 109.272 110.3547 108.4877 108.2887 123.1595 111.6449 125.194 123.1336 109.1022 127.7569 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 16 16 17 17 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 7 7 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 5 7 6 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 3 5 3 5 3 5 4 6 4 6 4 2.0655 -177.4979 -1.1648 177.9271 179.4027 -61.3382 66.6293 -61.9848 57.2742 -174.7583 72.3138 -168.4272 -40.4597 62.7011 -59.3165 -178.192 -53.4971 -175.5147 65.6098 175.0272 53.0096 -65.8659 91.9937 -87.5591 -159.5749 20.8723 -24.0738 156.3734 -94.529 84.5092 144.2585 -36.7033 16.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.669167 0.000000 3.342671 4.319574 0.000000 3.812857 3.538677 5.877263 0.000000 3.539176 3.404010 2.244912 4.871619 0.000000 3.589953 3.455173 5.351993 2.246503 5.203116 0.000000 1.995790 2.884370 2.384553 3.572070 2.465214 3.049607 0.000000 2.835235 1.958190 3.683260 2.336767 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-0.04262 -0.05642 0.10229 0.85333 0.84000 -0.23724 -0.08725 -0.20142 0.06915 -0.44583 0.54044 -0.07945 -0.18894 -0.21168 0.34804 -0.33677 0.43428 -0.09422 0.27228 -0.35706 -0.47072 -0.11264 0.00935 -0.25224 0.12403 -0.28805 -0.39381 -0.26997 -0.37805 -0.06479 0.35141 -0.35732 -0.07176 0.21492 -0.09696 -0.22950 0.06500 -0.28101 -0.00936 -0.31052 -0.11285 0.31695 -0.18100 -0.09717 0.00221 -0.05306 -0.05964 0.00329 0.13720 -0.38499 -0.66653 0.21023 -1.32522 0.58082 -0.10693 0.21933 -0.28948 -1.21918 -0.69187 -0.35278 0.20533 0.25203 -0.57957 -0.30158 0.10859 -0.24786 0.25645 0.21647 0.23022 -0.05574 -0.36875 -0.04435 0.06860 -0.01960 -0.03688 -0.07049 0.05542 -0.00169 -0.00317 0.00447 0.00531 -0.00684 0.00001 0.00034 0.00000 -0.00004 0.00031 0.00004 0.00005 0.00007 0.00000 0.01388 0.07056 -0.00390 0.09904 -0.02103 -0.01972 0.00542 0.09911 -0.01684 -0.15209 -0.13312 -0.01149 0.03196 -0.03876 -0.00872 -0.05445 0.04858 0.04217 -0.01019 -0.02319 -0.11492 0.03488 -0.08234 -0.01146 -0.00958 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-0.00047 -0.00264 -0.07619 0.01746 -0.07453 -0.01336 -0.01199 -0.00560 0.02052 -0.01246 0.00164 -0.01596 -0.00696 -0.02877 0.00062 -0.03907 0.06459 -0.32413 -0.53716 0.96341 -0.30270 -0.06978 0.12745 0.20727 0.71145 -0.19631 -0.08663 -0.18164 0.12582 -0.56075 -0.23058 0.29922 0.25396 0.05872 0.47611 -0.24422 -0.37675 0.13668 -0.01537 0.37775 0.00115 0.05052 0.12648 0.34745 -0.32236 0.15761 0.38740 0.11508 0.13947 -0.18351 -0.07776 -0.10834 0.26912 -0.03037 0.29683 0.14302 0.25543 -0.03128 0.09910 0.18668 0.04076 0.08175 0.07801 0.13266 -0.06471 -0.83475 -0.70196 0.70628 0.69842 -0.96771 -0.28913 -0.58408 0.80317 -0.86281 -0.44920 -0.35353 0.10650 -0.19752 -0.12509 0.18059 0.44038 -0.39744 0.24807 -0.25019 -0.19332 0.24427 -0.03061 0.10478 -0.00999 0.03246 -0.04701 -0.06307 -0.00113 -0.00390 -0.00288 0.00814 0.00568 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21684 0.77022 1.36634 0.90445 1.37461 0.52160 0.15057 0.51997 0.02791 0.01915 0.03241 1.21535 0.77353 1.37035 0.90535 1.37908 0.52387 0.14380 0.51878 0.02511 0.01982 0.02765 1.13230 0.85943 0.95038 0.88055 1.00197 1.25796 1.20772 0.20802 0.49413 0.40336 1.13232 0.85941 0.95291 0.87975 1.06523 1.20890 1.18797 0.27602 0.44364 0.38864 1.13246 0.85919 0.97581 0.83691 1.29187 1.02371 1.09262 0.41303 0.34411 0.19997 1.13246 0.85920 0.97615 0.82991 1.22105 1.07579 1.11381 0.37132 0.36599 0.22815 1.17453 0.81385 0.72534 0.69903 0.86928 0.72326 0.92688 0.12597 0.12647 0.07563 1.17443 0.81395 0.71647 0.81904 0.87503 0.74818 0.95771 0.13041 0.11496 0.26944 1.17417 0.81430 0.72043 0.70468 0.96940 0.92468 0.84486 0.21186 0.17632 0.11820 1.17456 0.81393 0.80654 0.16541 0.87498 0.74349 0.85283 0.10237 0.15335 0.06757 1.17457 0.81394 0.80750 0.17746 0.88291 0.75447 0.83428 0.11201 0.13563 0.04837 0.48789 0.12259 0.50103 0.20905 0.50498 0.22469 0.50555 0.25108 0.46542 0.14121 0.46716 0.14352 0.5484 -0.2143 -0.5956 0.8375 -68.4319 -81.0302 -89.3522 5.3196 -6.6384 -2.8979 11.1729 -1.4254 -9.7474 5.3196 -6.6384 -2.8979 24.0932 6.2586 -4.9641 -1.6380 -8.1683 14.5413 1.6779 2.0078 1.5727 0.6178 -929.4656 -899.9918 -520.2013 133.6580 -25.7944 33.9069 -89.1511 42.4879 -105.7702 -366.2401 -359.6910 -254.7402 -55.1840 12.7329 5.8852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.807377 0.000000 3.487065 4.370551 0.000000 3.999535 3.532722 6.016221 0.000000 3.497373 3.544585 2.321338 4.847788 0.000000 3.617330 3.547764 5.444724 2.324180 5.220782 0.000000 2.097509 2.943034 2.427220 3.696726 2.481423 3.083831 0.000000 2.870289 2.054791 3.719751 2.379322 2.832950 2.492733 1.536891 0.000000 2.947219 3.419521 2.770124 4.545340 3.747167 3.102379 1.527314 2.624817 0.000000 2.835850 3.399329 1.389755 4.766698 1.248581 4.577465 1.542319 2.508424 2.595956 0.000000 3.257253 2.868849 5.007912 1.394041 4.309762 1.247769 2.600608 1.525194 3.202866 3.908987 0.000000 3.060886 2.537750 3.983180 2.413928 2.450593 3.342194 2.185670 1.098832 3.553201 2.613060 2.174881 0.000000 3.106315 3.762124 3.830352 4.240553 4.608218 2.363717 2.168409 2.852311 1.099983 3.532136 2.860157 3.874564 0.000000 3.071883 4.405697 2.470569 5.489007 4.053090 4.029803 2.168036 3.549234 1.099141 2.807588 4.178726 4.347957 1.805312 0.000000 3.956793 2.981194 2.977616 4.938911 3.940311 3.541479 2.160826 2.929105 1.105437 2.893416 3.616139 3.878490 1.789726 1.786803 0.000000 4.215875 4.949514 0.995411 6.725964 2.405407 6.358279 3.296249 4.443517 3.754830 1.959537 5.822841 4.523892 4.822072 3.430578 3.864286 0.000000 4.603587 4.290799 6.863077 0.995988 5.820538 2.414093 4.479016 3.259598 5.136911 5.666838 1.967469 3.401570 4.641658 6.074138 5.549079 7.619228 0.000000 0.7375990 0.4599870 0.3405206 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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2801 LenP2D= 10085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -520.916747932082 -520.804671411333 0.112076520749 -521.084948750280 -0.280277338947 -521.085175558447 -0.000226808167 -521.191885470506 -0.106709912059 -521.197683144797 -0.005797674291 -521.197961186901 -0.000278042104 -521.198017084599 -0.000055897698 -521.198024674665 -0.000007590066 -521.198026305056 -0.000001630392 -521.198026336451 -0.000000031394 -521.198026340798 -0.000000004347 -521.198026341211 -0.000000000413 -521.198026341235 -0.000000000024 -521.198026341243 -0.000000000008 -521.198026341 15 5.018354857178e+02 -2.401165777530e+03 7.837135682479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 402653184 MDV= 372551860 LenX= 372551860 LenY= 372536043 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.15741009e-01 -8.43209900e-02 -2.34326989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.000304050 -0.020140115 -0.000420737 -0.002443665 0.024182082 0.003531576 0.020973334 0.001471558 -0.021450687 -0.011970068 -0.010518816 0.026128726 0.002474883 0.009651218 0.069181133 -0.021469324 0.005750980 -0.067318591 0.002128834 0.019341249 0.002853342 0.008468400 -0.024245221 0.018018001 -0.003263189 0.000414427 -0.026478970 -0.005082201 -0.010264341 -0.044975316 0.013737858 -0.003618633 0.048420641 -0.003729149 0.006407972 -0.018242881 0.001871159 -0.000736366 0.004442481 0.000793277 -0.000996629 0.004112338 0.000658709 0.002094591 0.004279111 -0.007505255 -0.001515740 0.000297314 0.004660446 0.002721784 -0.002377480 0.069181133 0.019846958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.212525921188 -521.212594294695 -0.000068373507 -521.212590193257 0.000004101438 -521.212595302202 -0.000005108946 -521.212595399445 -0.000000097243 -521.212595466904 -0.000000067459 -521.212595468074 -0.000000001171 -521.212595468415 -0.000000000341 -521.212595468454 -0.000000000040 -521.212595468458 -0.000000000003 -521.212595468 10 5.012401577040e+02 -2.378828639087e+03 7.728840641978e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 402653184 MDV= 372551860 LenX= 372551860 LenY= 372536043 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= 7750 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839516 -18.835872 -18.795423 -18.794047 -10.071276 -10.070977 -10.021865 -10.003180 -9.910560 -1.048507 -1.044506 -0.967978 -0.964945 -0.819262 -0.763708 -0.711402 -0.687398 -0.635622 -0.601350 -0.537898 -0.488321 -0.456664 -0.455404 -0.443861 -0.434465 -0.425395 -0.403263 -0.386523 -0.372715 -0.362936 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0.00773 0.08855 -0.00275 -0.09086 -0.02159 -0.02185 0.00495 0.09002 -0.02867 0.14807 -0.13422 -0.02325 -0.04691 0.04735 0.00302 0.07967 -0.02024 0.03835 0.01218 -0.03378 -0.10735 -0.08270 0.03097 -0.01923 -0.00572 -0.00121 0.01324 -0.00372 0.00479 0.00333 0.00475 -0.00774 0.00162 -0.01290 0.01108 -0.03527 -0.08692 0.13771 0.02885 -0.02334 0.00738 -0.07105 0.10713 -0.01451 -0.00487 -0.05759 -0.03416 -0.00807 -0.03431 0.01310 0.05431 0.00874 0.05181 0.00004 -0.05465 0.02360 -0.01817 0.05877 -0.00493 -0.01163 -0.03288 -0.01070 0.02564 -0.01960 0.06248 -0.03386 0.02075 -0.04499 -0.01387 -0.06740 0.05785 -0.07196 0.03163 0.02789 0.08551 0.13130 -0.04599 0.05638 0.14171 0.23210 -0.06919 0.05571 -0.15607 0.40977 0.06549 -0.22453 -0.09366 0.26098 0.19677 -0.34663 -0.54356 0.41768 0.03109 0.72230 -0.27991 -0.41799 -0.17186 0.03119 0.14907 -0.07887 -0.34926 0.36106 0.40397 -0.14452 0.00756 -0.02145 -0.01142 -0.00831 0.00144 0.00353 0.00081 -0.02219 0.01541 0.01078 -0.00466 0.00008 0.00041 -0.00004 -0.00007 -0.00087 0.00059 0.00015 0.00142 0.00010 0.00174 0.00887 0.00096 0.00546 -0.01554 -0.01170 0.00108 0.03252 -0.00950 0.06631 -0.07083 -0.00989 -0.03915 0.02467 0.00295 0.04581 0.00239 0.02935 0.00694 -0.00912 -0.07027 -0.05912 0.03515 -0.02605 -0.00787 -0.00636 0.01730 -0.00298 -0.00155 0.00811 -0.00434 -0.02770 0.00294 -0.03633 0.03771 -0.17921 -0.57593 0.96890 0.19095 -0.16030 0.06609 -0.41538 0.61834 -0.04477 0.07141 -0.33632 -0.43491 -0.30110 -0.37640 -0.00638 0.40896 0.04566 0.33346 -0.24439 -0.26444 0.23129 0.02095 0.43097 0.09231 0.13331 0.16794 -0.32042 -0.29084 0.02015 0.42539 0.46324 -0.11970 -0.03091 -0.16269 -0.02804 0.04951 -0.27040 0.26690 -0.06406 0.09214 0.33361 0.03925 0.26166 -0.00348 -0.07970 0.04154 0.10276 -0.12325 -0.91605 -0.34877 0.80542 0.35169 -0.78669 -0.69709 0.10111 1.16093 -0.81211 -0.36660 -0.34312 -0.36104 -0.35389 -0.08650 0.21211 0.43138 -0.37301 0.22538 -0.22608 -0.23447 0.22231 -0.04756 0.03897 -0.01283 0.03854 -0.04500 -0.05994 0.01400 -0.00779 0.00009 0.00593 0.00469 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21877 0.76548 1.35933 0.90011 1.36946 0.53769 0.18226 0.53470 0.02716 0.01848 0.03142 1.21759 0.77033 1.36306 0.90124 1.37210 0.53618 0.17480 0.53513 0.02509 0.01921 0.02814 1.13236 0.85937 0.95492 0.88987 1.00299 1.25521 1.18958 0.21415 0.49306 0.40126 1.13238 0.85935 0.95663 0.89189 1.05451 1.22539 1.16224 0.26535 0.46239 0.38091 1.13255 0.85911 0.97930 0.85875 1.29205 1.02338 1.05491 0.43073 0.36281 0.20461 1.13255 0.85913 0.97970 0.85365 1.23310 1.05497 1.08325 0.39152 0.37381 0.24023 1.17466 0.81383 0.73376 0.69395 0.86213 0.68044 0.92272 0.09645 0.18752 0.05017 1.17451 0.81393 0.72500 0.80028 0.87031 0.71124 0.96773 0.11071 0.14918 0.23655 1.17419 0.81430 0.72410 0.71136 0.97251 0.92418 0.83418 0.20068 0.17125 0.11443 1.17466 0.81396 0.80685 0.20300 0.85858 0.72491 0.84440 0.09859 0.15931 0.06203 1.17466 0.81398 0.80762 0.21192 0.87202 0.73554 0.81872 0.11734 0.14519 0.03988 0.49916 0.10932 0.50261 0.21040 0.50599 0.22838 0.50304 0.25661 0.46944 0.13563 0.47006 0.13827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O O O C C C C C H H H H H H 0.055135 0.057115 -0.392759 -0.391040 -0.198202 -0.201906 -0.215630 -0.559448 -0.641177 0.253707 0.263119 0.391523 0.286993 0.265628 0.240344 0.394926 0.391671 0.00000 2.37409043e-01 3.95772211e-02 -2.45665679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6034 0.1006 -0.6244 0.8742 -68.1651 -82.1748 -89.8420 5.2824 -6.7067 -2.5895 11.8955 -2.1142 -9.7813 5.2824 -6.7067 -2.5895 23.2909 10.2502 -6.3301 -0.0276 -4.4426 17.9630 1.7513 3.7668 2.4490 3.3134 -953.6085 -943.4413 -557.3014 140.0769 -15.2325 38.8716 -94.5229 53.5929 -111.0637 -384.5091 -372.8291 -267.4958 -54.1374 17.2807 9.8486 0 -521.2125955 6.754E-9 8.058E-5 8.844046,-1.5718533,-7.2721927,3.9273321,-4.9862756,-1.9252565 C01 [X(C5H6Br2O4)] 0.237409 0.0395772 -0.2456657 @ 0.000003475 0.000134191 0.000048770 -0.000053417 0.000014481 0.000032786 0.000000362 0.000023658 -0.000082563 -0.000014895 -0.000045590 0.000150549 -0.000025788 -0.000002131 0.000054484 -0.000023524 -0.000045188 -0.000072343 -0.000088724 -0.000238414 -0.000183373 0.000267699 0.000070547 0.000127906 0.000007009 0.000083715 -0.000131592 0.000020312 -0.000008885 0.000075582 -0.000112375 0.000068779 -0.000121678 0.000009822 -0.000001700 -0.000010883 -0.000004582 -0.000041376 0.000043547 -0.000008919 -0.000024484 0.000024636 -0.000002341 -0.000008475 0.000046603 0.000023152 -0.000006880 -0.000004255 0.000002734 0.000027751 0.000001825 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230403 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.85909999999996 0 1 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9897.inp" -scrdir="/scratch/" chk=000230403-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 000230403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 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| 0.000480 0.000099 0.027457 0.008367 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.865680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.4918017384 124 278 124 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.807377 0.000000 3.487065 4.370552 0.000000 3.999534 3.532722 6.016221 0.000000 3.497372 3.544585 2.321338 4.847788 0.000000 3.617330 3.547765 5.444724 2.324180 5.220783 0.000000 2.097509 2.943035 2.427220 3.696726 2.481423 3.083832 0.000000 2.870289 2.054791 3.719751 2.379321 2.832951 2.492733 1.536891 0.000000 2.947219 3.419521 2.770124 4.545339 3.747167 3.102379 1.527314 2.624816 0.000000 2.835850 3.399330 1.389755 4.766698 1.248581 4.577466 1.542319 2.508424 2.595956 0.000000 3.257253 2.868849 5.007912 1.394040 4.309762 1.247770 2.600608 1.525193 3.202865 3.908987 0.000000 3.060886 2.537750 3.983180 2.413928 2.450592 3.342195 2.185671 1.098833 3.553201 2.613060 2.174881 0.000000 3.106316 3.762124 3.830352 4.240553 4.608219 2.363718 2.168410 2.852311 1.099983 3.532136 2.860158 3.874565 0.000000 3.071883 4.405698 2.470568 5.489006 4.053090 4.029803 2.168036 3.549234 1.099141 2.807588 4.178726 4.347957 1.805312 0.000000 3.956793 2.981195 2.977616 4.938911 3.940311 3.541480 2.160827 2.929105 1.105437 2.893417 3.616140 3.878490 1.789726 1.786803 0.000000 4.215874 4.949514 0.995411 6.725964 2.405406 6.358279 3.296248 4.443517 3.754831 1.959537 5.822840 4.523891 4.822072 3.430578 3.864286 0.000000 4.603586 4.290799 6.863077 0.995988 5.820539 2.414093 4.479016 3.259597 5.136910 5.666838 1.967469 3.401570 4.641658 6.074138 5.549079 7.619228 0.000000 C5H6Br2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.7375990 0.4599870 0.3405206 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= 2926 NPrTT= 14415 LenC2= 2801 LenP2D= 10085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -520.924731442471 -520.331435228352 0.593296214119 -520.811385056998 -0.479949828646 -521.110425144690 -0.299040087692 -521.159656349471 -0.049231204780 -521.208608001107 -0.048951651636 -521.212143256737 -0.003535255630 -521.212613063863 -0.000469807126 -521.212633511690 -0.000020447827 -521.212638731215 -0.000005219526 -521.212639724439 -0.000000993224 -521.212639759951 -0.000000035512 -521.212639781639 -0.000000021687 -521.212639782142 -0.000000000503 -521.212639782216 -0.000000000074 -521.212639782218 -0.000000000003 -521.212639782221 -0.000000000003 -521.212639782 17 5.012400988973e+02 -2.378828667285e+03 7.728841268671e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078025. IVT= 66400 IEndB= 66400 NGot= 939524096 MDV= 909422572 LenX= 909422572 LenY= 909406755 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523798 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31055997. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.30D-15 1.85D-09 XBig12= 2.34D+02 8.67D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.30D-15 1.85D-09 XBig12= 1.08D+02 2.01D+00. 51 vectors produced by pass 2 Test12= 6.30D-15 1.85D-09 XBig12= 4.65D-01 1.34D-01. 51 vectors produced by pass 3 Test12= 6.30D-15 1.85D-09 XBig12= 3.15D-04 2.33D-03. 43 vectors produced by pass 4 Test12= 6.30D-15 1.85D-09 XBig12= 6.95D-08 2.88D-05. 4 vectors produced by pass 5 Test12= 6.30D-15 1.85D-09 XBig12= 5.50D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 6.30D-15 1.85D-09 XBig12= 1.20D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.286 16.069 102.003 -1.001 -4.621 79.876 227.711 60.467 168.317 0.892 -8.622 169.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.800S Thu Jan 4 11:49:29 2018 -18.83951 -18.83587 -18.79542 -18.79405 -10.07128 -10.07097 -10.02187 -10.00318 -9.91055 -1.04851 -1.04451 -0.96798 -0.96494 -0.81926 -0.76371 -0.71140 -0.68740 -0.63562 -0.60135 -0.53790 -0.48832 -0.45666 -0.45540 -0.44386 -0.43446 -0.42539 -0.40326 -0.38652 -0.37271 -0.36293 -0.35752 -0.35101 -0.32881 -0.30348 -0.30131 -0.27550 -0.27210 -0.26684 -0.26335 -0.25876 -0.25404 -0.13270 -0.11259 -0.05691 -0.02062 0.00079 0.02224 0.03703 0.03880 0.05333 0.06005 0.06169 0.06334 0.09504 0.11100 0.11721 0.13082 0.14558 0.16369 0.17031 0.18472 0.20310 0.21732 0.22986 0.25368 0.25649 0.28071 0.30926 0.32054 0.33684 0.35301 0.36948 0.38135 0.39655 0.39897 0.40365 0.42221 0.43536 0.44617 0.44767 0.46957 0.47433 0.48793 0.49321 0.50342 0.54535 0.58074 0.60323 0.61085 0.62597 0.66152 0.70953 0.73803 0.75801 0.77565 0.79778 0.81691 0.84734 0.86249 0.88750 0.92852 0.95944 0.98097 1.02212 1.06797 1.11724 1.13764 1.21576 1.27409 1.53755 1.56217 1.66294 1.69099 6.04054 7.59131 22.31364 22.40512 22.50300 22.59084 22.61309 41.42694 41.43314 41.50376 41.51729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O O O C C C C C H H H H H H 0.055190 0.057148 -0.392776 -0.391054 -0.198220 -0.201890 -0.215817 -0.559453 -0.641101 0.253797 0.263111 0.391528 0.286987 0.265612 0.240336 0.394931 0.391672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O O O C C C C C 0.055190 0.057148 0.002155 0.000618 -0.198220 -0.201890 -0.215817 -0.167925 0.151834 0.253797 0.263111 0.00000 1.69475280e-01 -2.00331317e-01 2.22286648e-01 1.21285857e+02 1.60687163e+01 1.02002673e+02 -1.00132941e+00 -4.62083220e+00 7.98763858e+01 -3.9519 -0.0008 -0.0007 -0.0001 4.8874 8.0720 49.3275 57.1647 65.0777 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 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 49.3197 57.1572 65.0714 100.0382 121.6672 150.3053 175.5837 182.4070 227.4378 261.4394 270.6906 319.4334 337.4361 446.2912 496.0273 539.2654 550.4797 622.5117 624.3350 648.9070 709.8464 722.1634 788.2844 856.6390 963.8481 1032.2597 1045.6823 1061.6360 1138.0256 1173.5792 1236.1215 1264.3978 1312.6990 1362.0855 1400.1547 1458.7789 1469.4524 1643.5500 1662.4456 3008.5914 3108.4084 3125.1301 3147.3437 3517.6911 3523.1952 8.7660 9.6015 12.0777 15.0817 15.0544 9.4010 9.7786 7.7045 1.3214 5.4675 2.5762 3.2511 7.5964 4.7012 4.0539 3.0277 3.6789 2.8121 1.3817 1.9102 6.1363 5.6936 4.3559 5.6216 2.5338 2.0582 2.6305 1.6774 1.8176 1.2828 3.1534 1.5815 2.4949 1.9209 1.1919 1.0586 1.0553 10.1398 8.8911 1.0394 1.0935 1.0866 1.1024 1.0642 1.0642 0.0126 0.0185 0.0301 0.0889 0.1313 0.1251 0.1776 0.1510 0.0403 0.2202 0.1112 0.1955 0.5096 0.5517 0.5877 0.5188 0.6568 0.6421 0.3173 0.4739 1.8217 1.7495 1.5948 2.4305 1.3869 1.2922 1.6947 1.1139 1.3869 1.0410 2.8389 1.4897 2.5330 2.0997 1.3767 1.3273 1.3426 16.1379 14.4777 5.5431 6.2252 6.2526 6.4337 7.7586 7.7831 3.4045 0.2283 1.0990 0.2738 0.0955 1.4143 0.5048 3.1693 0.9060 0.5632 2.2948 3.6217 0.8604 8.7802 15.6622 10.5648 106.2892 26.2562 290.4141 40.8126 22.1998 0.2843 4.9832 0.9786 73.7267 52.3404 304.2764 110.2645 61.5921 23.9024 3.1770 1.4040 68.9976 42.3564 31.0939 25.1590 11.9249 255.4710 138.3545 3.5672 4.6619 6.5074 0.4958 48.6328 48.3105 35 35 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.05 0.03 0.00 -0.04 0.01 0.05 0.22 0.06 -0.09 0.53 0.08 -0.12 -0.08 -0.07 0.01 -0.27 -0.10 0.03 -0.01 -0.04 -0.02 -0.03 -0.05 -0.01 -0.01 -0.06 -0.02 0.03 -0.02 -0.03 0.04 -0.03 -0.02 -0.05 -0.07 -0.01 -0.08 -0.07 0.00 0.02 -0.01 -0.02 0.02 -0.11 -0.03 0.25 0.08 -0.10 0.61 0.10 -0.15 -0.01 -0.01 0.10 -0.06 0.07 0.02 0.44 0.14 -0.19 -0.19 -0.12 -0.07 -0.16 -0.12 0.03 0.27 0.06 -0.15 -0.02 -0.06 -0.02 -0.01 -0.05 -0.04 -0.08 -0.12 -0.03 0.06 -0.02 -0.05 0.05 -0.03 -0.09 -0.03 -0.09 -0.03 -0.14 -0.14 0.00 -0.08 -0.10 -0.01 -0.07 -0.17 -0.09 0.50 0.17 -0.22 -0.18 -0.11 -0.09 -0.02 0.04 0.10 -0.01 0.00 0.16 -0.26 -0.16 -0.12 0.05 -0.11 -0.25 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