Gaussian 09 GINC-KIMIK2031 CBGUSER 000020269 EM64L-G09RevD.01 26-Apr-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 233.86819999999994 0 1 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28485.inp" -scrdir="/scratch/" chk=000020269.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 1 1 1 1 1 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 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 R17 R18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 1.9481 1.9479 1.4625 1.4625 1.4624 1.5172 1.0976 1.0984 1.5172 1.0941 1.0982 1.0944 1.0962 1.097 1.0937 1.0919 1.094 1.0925 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 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 A27 A28 A29 A30 A31 A32 A33 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 3 3 3 13 13 14 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 110.452 110.4564 110.4565 109.9304 109.4478 111.0952 109.197 110.1629 106.9427 109.9238 111.4703 111.5778 105.46 110.6603 107.5602 111.9419 112.5477 110.3239 109.2788 104.8149 107.561 109.6528 106.6081 102.4266 112.8052 114.3603 110.2054 109.6533 106.4912 103.6965 112.6189 113.886 109.8646 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 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 D35 D36 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 -56.1834 -176.1146 66.0158 -178.6783 61.3906 -56.479 178.8254 62.2587 -58.0186 -58.6798 -175.2466 64.4761 -165.422 71.0277 -49.1154 72.0857 -51.4645 -171.6076 -178.0904 -59.4442 67.5458 -58.0069 60.6393 -172.3708 59.1589 177.8051 -55.2049 -178.0949 -59.7131 66.2387 -57.8176 60.5641 -173.484 58.2122 176.5939 -57.4542 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 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 19 19 19 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= 2346 NPrTT= 10902 LenC2= 2333 LenP2D= 8446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 104 RedAO= T EigKep= 5.02D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00332 0.00436 0.00597 0.00874 0.01522 0.04571 0.05407 0.05509 0.05570 0.05740 0.05755 0.05829 0.05926 0.06987 0.07384 0.08946 0.09348 0.12418 0.12859 0.15498 0.15606 0.15895 0.15999 0.16005 0.16040 0.16193 0.16220 0.17429 0.20532 0.21115 0.21939 0.22413 0.24212 0.25715 0.30685 0.31247 0.33455 0.33871 0.33990 0.34026 0.34097 0.34332 0.34377 0.34424 0.34514 0.34631 0.35248 0.36555 0.37525 0.40886 RFO step: Lambda=-4.15040404D-08. 1 2 0.00124604 0.00000081 0.00000357 0.00000352 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A27 A28 A29 A30 A31 A32 A33 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 D35 D36 3.85499 3.85618 2.78660 2.78703 2.78464 2.90624 2.08681 2.10114 2.90761 2.08929 2.09934 2.08724 2.10816 2.08616 2.07804 2.08059 2.07856 2.07962 2.04315 2.04067 2.01884 1.90110 1.90752 1.96629 1.90396 1.91645 1.86756 1.90457 1.92068 1.94794 1.90931 1.91497 1.86589 1.91971 1.97378 1.92231 1.88155 1.87311 1.89017 1.92530 1.84724 1.82867 1.95350 1.96751 1.93370 1.92757 1.84187 1.83305 1.95933 1.96459 1.92930 -1.47544 2.72908 0.65547 2.30118 0.22251 -1.85110 2.15684 0.06166 -2.00698 -1.61190 2.57611 0.50747 -2.94523 1.23336 -0.88415 0.82259 -1.28201 2.88367 3.13573 -1.09559 1.09829 -1.06657 0.98530 -3.10401 0.97495 3.02681 -1.06250 3.08652 -1.14636 1.04394 -1.09449 0.95581 -3.13707 0.94725 2.99755 -1.09533 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00010 0.00009 0.00014 0.00020 0.00009 -0.00003 0.00000 -0.00008 -0.00004 0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00028 -0.00004 -0.00009 0.00016 -0.00017 0.00009 0.00008 -0.00006 -0.00003 0.00018 -0.00012 -0.00011 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00011 -0.00008 -0.00003 -0.00004 0.00004 0.00009 0.00002 -0.00008 -0.00001 -0.00015 0.00016 -0.00011 -0.00006 0.00013 0.00002 -0.00056 -0.00071 -0.00063 -0.00012 -0.00027 -0.00019 0.00028 0.00033 0.00025 -0.00025 -0.00020 -0.00028 -0.00025 -0.00041 -0.00035 0.00017 0.00001 0.00007 -0.00030 -0.00027 -0.00033 -0.00011 -0.00007 -0.00014 -0.00008 -0.00005 -0.00011 0.00013 0.00019 0.00028 0.00026 0.00033 0.00041 0.00025 0.00032 0.00041 -0.00012 -0.00004 -0.00002 -0.00006 -0.00006 -0.00004 -0.00001 0.00003 0.00002 -0.00004 -0.00006 0.00000 -0.00005 0.00004 -0.00001 0.00003 0.00002 0.00002 0.00010 0.00008 0.00003 -0.00003 -0.00019 -0.00004 0.00013 0.00004 0.00010 -0.00003 0.00007 0.00002 -0.00009 -0.00003 0.00006 -0.00011 0.00002 0.00008 0.00009 -0.00019 0.00009 0.00022 -0.00002 0.00008 0.00004 -0.00011 -0.00020 0.00018 0.00001 0.00016 -0.00009 -0.00005 -0.00018 -0.00081 -0.00084 -0.00081 -0.00114 -0.00117 -0.00115 -0.00144 -0.00134 -0.00148 -0.00109 -0.00099 -0.00113 0.00061 0.00056 0.00037 0.00025 0.00020 0.00001 -0.00028 -0.00013 -0.00045 -0.00045 -0.00031 -0.00062 -0.00023 -0.00009 -0.00040 0.00020 0.00027 -0.00008 0.00020 0.00027 -0.00008 0.00021 0.00028 -0.00007 -0.00002 0.00004 0.00012 0.00014 0.00004 -0.00007 -0.00001 -0.00005 -0.00002 -0.00002 -0.00010 -0.00001 -0.00011 0.00006 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00019 0.00001 -0.00012 -0.00003 -0.00021 0.00022 0.00012 0.00004 -0.00006 0.00025 -0.00009 -0.00021 0.00003 0.00009 -0.00007 0.00000 0.00007 0.00021 -0.00027 0.00006 0.00018 0.00002 0.00017 0.00006 -0.00019 -0.00021 0.00003 0.00017 0.00005 -0.00015 0.00008 -0.00016 -0.00137 -0.00155 -0.00144 -0.00126 -0.00144 -0.00134 -0.00116 -0.00102 -0.00123 -0.00134 -0.00119 -0.00141 0.00036 0.00015 0.00003 0.00042 0.00021 0.00009 -0.00058 -0.00040 -0.00078 -0.00056 -0.00038 -0.00076 -0.00031 -0.00013 -0.00052 0.00033 0.00046 0.00020 0.00046 0.00060 0.00033 0.00046 0.00060 0.00034 3.85497 3.85623 2.78672 2.78717 2.78468 2.90617 2.08680 2.10109 2.90759 2.08927 2.09924 2.08723 2.10806 2.08621 2.07804 2.08058 2.07856 2.07963 2.04326 2.04048 2.01885 1.90098 1.90749 1.96608 1.90418 1.91657 1.86760 1.90451 1.92093 1.94785 1.90910 1.91499 1.86598 1.91963 1.97378 1.92238 1.88176 1.87284 1.89022 1.92548 1.84726 1.82884 1.95356 1.96732 1.93350 1.92760 1.84204 1.83309 1.95918 1.96467 1.92914 -1.47681 2.72753 0.65403 2.29991 0.22107 -1.85244 2.15568 0.06064 -2.00821 -1.61323 2.57492 0.50607 -2.94487 1.23351 -0.88413 0.82301 -1.28180 2.88376 3.13516 -1.09599 1.09750 -1.06712 0.98492 -3.10478 0.97464 3.02668 -1.06302 3.08685 -1.14589 1.04414 -1.09403 0.95641 -3.13674 0.94771 2.99816 -1.09500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000012 0.003895 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 2.04 2.0406 1.4746 1.4748 1.4736 1.5379 1.1043 1.1119 1.5386 1.1056 1.1109 1.1045 1.1156 1.1039 1.0996 1.101 1.0999 1.1005 -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 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 A27 A28 A29 A30 A31 A32 A33 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 3 3 3 13 13 14 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 117.064 116.9217 115.671 108.9249 109.2929 112.6601 109.0891 109.8047 107.0035 109.124 110.0469 111.6088 109.3952 109.7196 106.9077 109.9911 113.0891 110.1401 107.8051 107.3214 108.2985 110.3115 105.8391 104.7753 111.927 112.7301 110.7931 110.4417 105.5312 105.026 112.2614 112.5625 110.5406 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -84.5365 156.3647 37.5556 131.8478 12.749 -106.0601 123.5777 3.5329 -114.9912 -92.3549 147.6003 29.0762 -168.7491 70.6663 -50.6581 47.131 -73.4536 165.222 179.6643 -62.7726 62.9271 -61.1097 56.4534 -177.8469 55.8603 173.4234 -60.8769 176.8447 -65.6814 59.8135 -62.7098 54.7641 -179.741 54.2733 171.7472 -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 = 0.0|-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 0 0 0 0 0 0 0 233.86819999999994 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.151154 0.000000 4.175078 4.175034 0.000000 2.843381 5.240548 1.462452 0.000000 4.643413 2.843316 1.462549 2.402621 0.000000 5.241199 4.659037 1.462381 2.402545 2.402627 0.000000 1.948052 5.366630 2.439946 1.517193 2.817832 3.744729 0.000000 6.102287 1.947940 2.439952 3.744814 1.517224 2.843157 4.208676 0.000000 2.973651 6.186542 2.100594 1.097635 3.354101 2.657332 2.145194 4.536184 0.000000 2.999470 5.429166 2.121720 1.098439 2.719906 2.643555 2.158084 4.112742 1.764676 0.000000 4.308081 2.913414 2.123084 2.692853 1.094097 3.366144 2.471861 2.093802 3.673841 3.142171 0.000000 4.726355 2.998005 2.127578 2.662806 1.098232 2.714245 3.167349 2.164229 3.687015 2.516288 1.768675 0.000000 6.189821 4.455384 2.128939 3.358047 2.780061 1.094418 4.556042 2.607841 3.583178 3.704734 3.742089 3.248000 0.000000 5.489165 4.666639 2.137672 2.780465 2.627700 1.096209 4.147647 3.126602 3.183967 2.570500 3.672558 2.477965 1.786514 0.000000 5.245497 5.738450 2.111026 2.575720 3.356961 1.097024 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0.70292 -0.57182 0.09807 0.13167 -0.20185 0.21874 0.04846 -0.72876 1.84825 -0.26497 0.43797 -1.18359 -0.40879 -0.53255 0.10261 0.01485 -0.29919 -0.97282 -0.13019 -0.20784 -0.11990 -0.10821 -0.47866 0.43506 0.45877 -0.25225 -0.58034 0.15994 0.59518 -0.28700 -0.01772 0.20608 0.37581 0.26975 0.70440 -0.30395 0.11034 -0.61466 -0.13646 0.07651 -1.60889 -0.16311 -0.13356 -1.13106 0.58380 -0.91815 -0.88034 0.20652 1.70280 0.14929 0.36054 -1.03323 -0.67007 -0.37239 0.23831 -0.34764 0.02923 -0.09428 0.09036 0.07735 0.04447 0.07166 0.01979 0.00005 -0.00036 0.00000 -0.00008 -0.00019 -0.00013 0.01381 0.04682 0.03565 -0.03402 -0.01771 0.08243 -0.09030 -0.07129 0.09184 -0.04467 -0.05239 -0.12020 0.08476 0.09905 0.01763 -0.05105 0.03993 0.03919 0.07837 -0.10830 0.03941 0.03723 0.07915 -0.04517 0.00166 0.00564 -0.01797 0.01803 -0.00071 0.03090 -0.01484 0.01195 0.00936 -0.01651 -0.00492 0.04035 0.00083 -0.03272 0.06866 -0.06780 -0.01539 0.02618 0.03040 -0.02001 -0.09392 0.00100 0.03208 0.01888 0.04623 -0.04874 0.09854 0.11299 0.02986 0.01863 0.00943 -0.01658 -0.01916 -0.00633 0.02383 -0.05658 0.03478 -0.01989 0.01318 -0.01401 -0.00744 -0.00235 0.05743 0.06915 -0.04148 -0.06492 -0.11543 -0.01621 0.12843 -0.20157 0.13207 0.18055 -0.04065 -0.03598 0.41096 -0.18089 -0.54675 -0.18286 0.61043 0.42371 0.23468 -0.81680 -0.55101 -0.33404 0.06320 -0.25374 0.04002 -0.03631 0.01670 -0.01383 -0.00213 -0.00114 -0.00516 -0.00406 0.00001 0.00410 -0.00017 0.00050 -0.00009 0.00092 -0.00364 -0.01031 -0.01400 -0.00881 0.00181 0.01170 -0.01513 -0.00513 0.03997 -0.02844 -0.00364 -0.05141 0.02207 0.08321 0.00867 -0.00555 0.02154 0.04597 0.03172 -0.10648 0.04947 0.07109 0.11782 -0.06586 -0.03156 -0.00363 -0.04633 0.19218 -0.08519 0.35442 -0.18323 0.18141 0.06280 -0.19346 0.35725 0.51366 -0.57137 -0.49302 0.96868 -0.39372 0.14845 0.28480 0.33662 -0.40490 -1.05258 0.38286 0.43399 0.69366 0.70729 -0.80826 0.60278 1.34922 0.39737 0.47245 0.29467 -0.57296 -0.13132 0.37527 0.36054 -0.63130 0.31541 0.00569 0.50129 -0.45615 0.01716 -0.16148 0.43808 0.68474 -0.48979 -0.26540 0.26668 0.02322 -0.30635 -0.43492 0.16792 -1.43821 -0.37690 -0.04141 -1.21050 0.29207 1.40847 0.63963 -0.88812 -1.16335 -0.53692 1.15434 1.20686 1.15315 0.37292 0.41851 0.10301 0.15854 -0.09718 0.10317 0.01686 0.04399 0.11242 0.00606 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21184 0.77017 0.98017 1.35803 1.33088 0.19489 0.55386 0.51996 0.02723 0.02606 0.02464 1.21170 0.76942 1.22339 1.11582 1.33014 0.42930 0.31803 0.51898 0.02965 0.02529 0.02445 1.15937 0.83088 0.83453 0.73125 0.90055 0.90232 1.22417 0.04914 0.02634 0.38804 1.17431 0.81415 0.73711 0.59582 0.81951 0.89772 0.93646 0.06855 0.08380 0.17360 1.17428 0.81417 0.73505 0.60528 0.84338 0.88364 0.93451 -0.00240 0.12553 0.17620 1.17423 0.81431 0.73421 0.69111 0.94549 0.83442 0.92699 0.22265 0.11477 0.20314 1.17436 0.81411 0.72677 0.82242 0.74333 0.93167 0.95732 0.12609 0.17010 0.28453 1.17436 0.81410 0.72434 0.83763 0.85092 0.82473 0.95507 0.11742 0.18014 0.29090 0.51639 0.22925 0.51724 0.27027 0.52039 0.23123 0.51674 0.26779 0.51840 0.23994 0.51679 0.27673 0.51549 0.25051 0.51107 0.18702 0.51708 0.18391 0.51111 0.18987 0.51676 0.18325 -0.6260 2.2165 0.0051 2.3032 -84.0384 -68.1667 -70.0293 -2.1480 -0.3686 -1.4729 -9.9603 5.9114 4.0488 -2.1480 -0.3686 -1.4729 -11.8924 72.4030 15.2367 -3.4083 45.6071 8.1085 -2.6419 19.9831 3.9001 -1.2868 -3081.7507 -672.4341 -142.5566 -34.9297 -17.3652 -13.0425 -2.0011 -1.8740 -13.3726 -606.4846 -512.3352 -143.4081 8.3701 6.1821 -10.8739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.86819999999994 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.310472 0.000000 4.285403 4.289061 0.000000 2.950379 5.326447 1.474604 0.000000 5.051695 2.953747 1.474832 2.515667 0.000000 5.343174 5.057626 1.473568 2.512678 2.495889 0.000000 2.039971 5.524123 2.451669 1.537917 3.235797 3.655920 0.000000 5.771525 2.040605 2.455486 3.601500 1.538641 3.299390 3.811129 0.000000 3.101187 6.294890 2.114228 1.104294 3.409079 2.534678 2.166905 4.486054 0.000000 3.063806 5.430472 2.161960 1.111877 2.695648 3.182869 2.181786 4.012282 1.781531 0.000000 4.625348 3.125955 2.124942 2.540645 1.105603 3.373860 3.072177 2.172464 3.577573 2.348059 0.000000 5.943330 3.051447 2.148498 3.234882 1.110925 2.606714 4.224342 2.180613 3.963749 3.233285 1.780712 0.000000 6.231925 4.665682 2.122317 3.439125 2.677213 1.104520 4.390413 3.035541 3.589595 4.110673 3.733988 2.634960 0.000000 5.787765 5.516794 2.169170 2.922024 2.923252 1.115591 4.317457 4.005919 2.812892 3.265683 3.669001 2.668791 1.793898 0.000000 5.203038 5.975687 2.123755 2.726219 3.423210 1.103948 3.683718 4.083205 2.361936 3.582861 4.220778 3.686235 1.778969 1.799050 0.000000 2.568120 5.860003 2.752034 2.199424 3.722416 3.699750 1.099649 3.994801 2.507546 3.108391 3.819082 4.725126 4.313171 4.542578 3.482939 0.000000 2.553288 4.842160 2.765672 2.210406 3.033916 4.164491 1.100999 3.378124 3.105066 2.562692 2.649654 4.097283 4.735631 4.841743 4.407773 1.811358 0.000000 5.273506 2.564351 2.784946 3.618107 2.204431 3.847203 3.367114 1.099925 4.540978 4.119227 2.508534 3.109114 3.721805 4.685936 4.427090 3.448603 2.772972 0.000000 6.426469 2.557255 2.742959 4.092398 2.208589 3.109828 4.396694 1.100489 4.791744 4.668345 3.108009 2.570816 2.510997 3.895833 3.815768 4.355758 4.154304 1.808407 0.000000 1.6309710 0.2211903 0.1988691 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= 104 104 104 104 104 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2346 NPrTT= 10902 LenC2= 2329 LenP2D= 8403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 104 RedAO= T EigKep= 5.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -278.106311907929 -278.133848208486 -0.027536300557 -278.247845740775 -0.113997532289 -278.250555966207 -0.002710225432 -278.252897883259 -0.002341917052 -278.252943020509 -0.000045137250 -278.252951819017 -0.000008798508 -278.252951856825 -0.000000037808 -278.252951861483 -0.000000004658 -278.252951862174 -0.000000000691 -278.252951862186 -0.000000000012 -278.252951862189 -0.000000000003 -278.252951862 12 2.596428965133e+02 -1.331222465692e+03 4.454080196486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15901950. IVT= 52284 IEndB= 52284 NGot= 939524096 MDV= 924563283 LenX= 924563283 LenY= 924552026 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.46295978e-01 8.72047526e-01 1.98957028e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027963526 -0.002715981 -0.006039011 -0.015965093 -0.021632437 -0.006604711 -0.002056410 0.002494799 0.008003399 0.003974711 -0.001200169 0.006999481 -0.010570766 -0.003054847 0.011172402 0.003224442 0.014083610 0.009081739 -0.004126323 -0.005122266 0.002945853 -0.002518793 0.012124678 0.001712948 0.002068466 0.003581496 0.002656830 0.002919707 -0.001672436 -0.013589404 0.005020959 -0.003421548 0.001815300 -0.001802375 -0.001471949 -0.013789053 -0.005627827 -0.000511782 0.001415849 -0.003250863 0.000483423 -0.013730830 0.005763364 0.001762894 0.000815891 -0.002563576 0.001694866 0.004194883 -0.005554010 -0.001311859 -0.000482045 0.002949513 0.001151920 0.004021931 0.000151348 0.004737588 -0.000601453 0.027963526 0.007624319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -278.268043701982 -278.268087061262 -0.000043359280 -278.268085867728 0.000001193534 -278.268087450255 -0.000001582526 -278.268087465535 -0.000000015281 -278.268087468460 -0.000000002925 -278.268087468566 -0.000000000106 -278.268087468577 -0.000000000011 -278.268087468573 0.000000000005 -278.268087469 9 2.591221746163e+02 -1.313929055671e+03 4.371094333828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15900856. IVT= 52284 IEndB= 52284 NGot= 939524096 MDV= 924563283 LenX= 924563283 LenY= 924552026 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= 5460 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 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 -14.019414 -9.956336 -9.956179 -9.949271 -9.948903 -9.935488 -0.864574 -0.757885 -0.748590 -0.688886 -0.677023 -0.612301 -0.575734 -0.539216 -0.463484 -0.457069 -0.425095 -0.411271 -0.404769 -0.373819 -0.370155 -0.358703 -0.348150 -0.333969 -0.328485 -0.322225 -0.245815 -0.243669 -0.242824 -0.242364 -0.188012 -0.059585 -0.052984 0.025001 0.028815 0.038324 0.042856 0.045736 0.063033 0.078579 0.080828 0.100200 0.107270 0.117516 0.128459 0.134372 0.142300 0.151733 0.154621 0.160003 0.172256 0.187672 0.203398 0.204558 0.216682 0.221770 0.252912 0.263949 0.292239 0.302785 0.315496 0.329865 0.345479 0.358284 0.377548 0.392948 0.397531 0.413759 0.423818 0.438154 0.448916 0.458003 0.465132 0.476534 0.480707 0.517552 0.667328 0.744501 0.766421 0.812237 0.862707 0.883099 0.922087 0.926782 0.955701 1.036988 1.040457 1.056412 1.086234 1.089555 1.105389 1.136563 1.171062 1.249785 1.341855 1.414770 6.022675 6.465435 22.449420 22.489819 22.533844 22.590607 22.615014 31.486464 22.050004 15.958323 15.958249 15.958641 15.958487 15.958269 1.741888 0.907161 0.805014 1.127583 1.287308 1.385703 1.353894 1.342695 1.039368 1.088344 1.073751 1.108799 1.113655 1.111636 1.077531 1.133167 0.991706 1.087335 1.180598 1.143995 0.739485 0.754299 0.715003 0.720156 1.689040 1.378617 1.348964 0.399268 0.411423 0.599630 0.322464 0.325613 0.338382 1.155500 1.035016 1.092884 0.929767 1.115887 1.226369 1.149323 1.102679 1.010881 1.070138 1.101528 1.325577 1.230736 1.195751 1.529177 1.250525 1.008546 1.196838 1.088696 1.334651 1.320782 1.654823 1.385249 2.011889 1.690392 2.007589 2.200430 1.920813 2.276377 1.586320 1.678071 1.837995 1.049018 1.276791 1.074673 1.319651 1.422393 2.223621 2.247053 2.352412 2.403630 2.961213 2.981416 3.009815 2.839592 2.981805 2.577404 2.645184 2.577604 2.645071 2.556116 2.628365 2.641937 2.689183 2.690763 2.749631 3.912384 2.968822 3.073093 57.398879 57.405621 57.390610 57.381551 57.384104 80.070217 2.591221746163D+02 PT883.800S 2017-04-26T23:03:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N C C C C C H H H H H H H H H H H 0.002271 0.003834 -0.046591 -0.301009 -0.289635 -0.661336 -0.750711 -0.769607 0.254358 0.212493 0.248383 0.215467 0.241663 0.206487 0.233999 0.301916 0.299009 0.299017 0.299991 0.00000 -9.93549 -0.86457 -0.75788 -0.74859 -0.68889 -0.67702 -0.61230 -0.57573 -0.53922 -0.46348 -0.45707 -0.42509 -0.41127 -0.40477 -0.37382 -0.37015 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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 -14.01941 -9.95634 -9.95618 -9.94927 -9.94890 -9.93549 -0.86457 -0.75788 -0.74859 -0.68889 -0.67702 -0.61230 -0.57573 -0.53922 -0.46348 -0.45707 -0.42509 -0.41127 -0.40477 -0.37382 -0.37015 -0.35870 -0.34815 -0.33397 -0.32848 -0.32223 -0.24582 -0.24367 -0.24282 -0.24236 -0.18801 -0.05958 -0.05298 0.02500 0.02882 0.03832 0.04286 0.04574 0.06303 0.07858 0.08083 0.10020 0.10727 0.11752 0.12846 0.13437 0.14230 0.15173 0.15462 0.16000 0.17226 0.18767 0.20340 0.20456 0.21668 0.22177 0.25291 0.26395 0.29224 0.30279 0.31550 0.32987 0.34548 0.35828 0.37755 0.39295 0.39753 0.41376 0.42382 0.43815 0.44892 0.45800 0.46513 0.47653 0.48071 0.51755 0.66733 0.74450 0.76642 0.81224 0.86271 0.88310 0.92209 0.92678 0.95570 1.03699 1.04046 1.05641 1.08623 1.08956 1.10539 1.13656 1.17106 1.24979 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-0.07012 0.14050 0.50734 0.22791 0.08962 -0.33620 -0.13575 0.48488 -1.42812 -0.20436 -0.06646 -0.89708 -0.70966 -0.43765 -0.58519 0.94106 -0.20566 1.50226 -1.20081 1.24196 0.28479 -0.25704 0.07086 -0.11981 0.04528 -0.08671 -0.11933 0.05221 0.06988 0.05807 0.00470 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21345 0.76749 0.98579 1.31809 1.34951 0.23670 0.53112 0.56294 0.02613 0.02927 0.02732 1.21339 0.76711 1.11701 1.22414 1.31240 0.35636 0.44419 0.53038 0.02927 0.02850 0.02519 1.15922 0.83121 0.81563 0.69115 0.90132 0.90812 1.24121 0.05994 0.04273 0.44715 1.17436 0.81424 0.73704 0.61668 0.79845 0.92341 0.90549 0.07354 0.14179 0.14635 1.17435 0.81424 0.73603 0.62289 0.85037 0.89501 0.88564 0.07438 0.14491 0.12639 1.17429 0.81440 0.73536 0.69525 0.94805 0.78510 0.94234 0.22892 0.08352 0.22533 1.17456 0.81406 0.73859 0.78907 0.71179 0.91893 0.93141 0.15477 0.21962 0.18955 1.17456 0.81406 0.73928 0.78306 0.78210 0.87410 0.90435 0.16014 0.24809 0.16153 0.51337 0.24555 0.51184 0.25150 0.51354 0.24420 0.51186 0.24891 0.51368 0.25694 0.50991 0.27456 0.51296 0.25101 0.50958 0.20517 0.51200 0.20784 0.51053 0.20708 0.51126 0.21149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N C C C C C H H H H H H H H H H H -0.047811 -0.047936 -0.097690 -0.331352 -0.324206 -0.632571 -0.642362 -0.641281 0.241087 0.236657 0.242256 0.239226 0.229384 0.215539 0.236032 0.285250 0.280151 0.282383 0.277244 0.00000 -8.79172610e-02 1.19915517e+00 -8.76884721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2235 3.0479 -0.2229 3.0642 -88.8113 -69.3695 -68.6578 -1.2505 -1.9121 0.0409 -13.1984 6.2434 6.9550 -1.2505 -1.9121 0.0409 6.5920 88.3276 -11.6343 2.6396 53.2960 -10.8574 0.2090 25.9013 -5.2339 1.1959 -3170.3618 -756.8346 -213.4040 -63.7287 -134.9369 -45.6307 57.5659 -117.4098 51.9944 -638.2681 -542.8734 -163.4914 38.5932 -37.6273 -13.9360 0 -278.2680875 2.584E-9 2.223E-5 -9.812685,4.6417906,5.1708943,-0.9296812,-1.4216117,0.0304277 C01 [X(C5H11Br2N1)] -0.0879173 1.1991552 -0.0876885 @ -0.000010099 -0.000009037 0.000003263 -0.000001046 0.000010682 0.000003308 -0.000025176 0.000002194 0.000039269 0.000042995 -0.000019903 0.000018370 0.000014439 0.000004990 -0.000049184 0.000015567 -0.000000306 -0.000068714 0.000050517 0.000014671 -0.000035214 -0.000031894 -0.000038148 -0.000039943 -0.000021386 0.000006994 -0.000004103 -0.000014459 -0.000000204 -0.000008947 -0.000031462 -0.000000379 0.000015338 0.000002323 0.000004450 0.000016762 0.000021435 0.000006173 0.000028966 0.000004402 -0.000011995 0.000022555 -0.000002211 0.000016626 0.000020672 -0.000010435 -0.000018671 0.000002776 -0.000025174 0.000011129 0.000009585 0.000014661 0.000018869 0.000006923 0.000007002 0.000001864 0.000018319 233.86819999999994 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000020269 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.86819999999994 0 1 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29126.inp" -scrdir="/scratch/" chk=000020269-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 000020269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 1 1 1 1 1 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 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| 0.000154 0.000052 0.107989 0.039513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 339.4293392847 104 226 104 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.86819999999994 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.310472 0.000000 4.285403 4.289062 0.000000 2.950379 5.326448 1.474604 0.000000 5.051696 2.953747 1.474832 2.515668 0.000000 5.343175 5.057626 1.473569 2.512679 2.495890 0.000000 2.039972 5.524123 2.451669 1.537916 3.235797 3.655920 0.000000 5.771525 2.040605 2.455486 3.601500 1.538641 3.299390 3.811128 0.000000 3.101187 6.294890 2.114227 1.104294 3.409078 2.534678 2.166905 4.486054 0.000000 3.063806 5.430472 2.161959 1.111877 2.695648 3.182870 2.181785 4.012282 1.781531 0.000000 4.625348 3.125956 2.124942 2.540645 1.105603 3.373860 3.072176 2.172464 3.577573 2.348058 0.000000 5.943331 3.051447 2.148498 3.234882 1.110925 2.606714 4.224342 2.180613 3.963749 3.233285 1.780712 0.000000 6.231925 4.665683 2.122317 3.439125 2.677214 1.104520 4.390413 3.035541 3.589595 4.110673 3.733988 2.634960 0.000000 5.787765 5.516794 2.169169 2.922024 2.923252 1.115590 4.317457 4.005918 2.812892 3.265683 3.669000 2.668791 1.793897 0.000000 5.203038 5.975688 2.123754 2.726220 3.423210 1.103949 3.683718 4.083205 2.361936 3.582861 4.220778 3.686236 1.778969 1.799051 0.000000 2.568121 5.860003 2.752034 2.199424 3.722416 3.699751 1.099649 3.994800 2.507546 3.108391 3.819082 4.725127 4.313171 4.542578 3.482939 0.000000 2.553288 4.842160 2.765672 2.210406 3.033916 4.164491 1.100999 3.378124 3.105066 2.562691 2.649654 4.097283 4.735631 4.841743 4.407774 1.811358 0.000000 5.273506 2.564351 2.784947 3.618107 2.204431 3.847204 3.367113 1.099925 4.540977 4.119227 2.508534 3.109114 3.721806 4.685936 4.427090 3.448602 2.772972 0.000000 6.426470 2.557255 2.742960 4.092398 2.208589 3.109828 4.396693 1.100489 4.791743 4.668345 3.108009 2.570816 2.510997 3.895832 3.815768 4.355758 4.154304 1.808407 0.000000 C5H11Br2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.86819999999994 AuxInfo=1/0/N:6,7,8,4,5,1,2,3/E:(2,3)(4,5)(6,7)/rA:19BrBrNCCCCCHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 1.6309709 0.2211903 0.1988691 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= 2346 NPrTT= 10902 LenC2= 2329 LenP2D= 8403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 104 RedAO= T EigKep= 5.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -278.135910570298 -278.182913363186 -0.047002792888 -278.252234983147 -0.069321619961 -278.263600021280 -0.011365038133 -278.267880498723 -0.004280477443 -278.268070982825 -0.000190484101 -278.268081982604 -0.000010999779 -278.268082243829 -0.000000261225 -278.268082260998 -0.000000017169 -278.268082262551 -0.000000001553 -278.268082262677 -0.000000000127 -278.268082262689 -0.000000000011 -278.268082262688 0.000000000000 -278.268082263 13 2.591221397156e+02 -1.313928917477e+03 4.371093562138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15901028. IVT= 52456 IEndB= 52456 NGot= 939524096 MDV= 924563111 LenX= 924563111 LenY= 924551854 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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=15895264. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.77D-15 1.67D-09 XBig12= 2.06D+02 8.91D+00. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.77D-15 1.67D-09 XBig12= 2.21D+01 1.05D+00. 57 vectors produced by pass 2 Test12= 3.77D-15 1.67D-09 XBig12= 8.84D-02 5.11D-02. 57 vectors produced by pass 3 Test12= 3.77D-15 1.67D-09 XBig12= 1.45D-05 5.05D-04. 26 vectors produced by pass 4 Test12= 3.77D-15 1.67D-09 XBig12= 6.14D-10 2.89D-06. 3 vectors produced by pass 5 Test12= 3.77D-15 1.67D-09 XBig12= 1.73D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.316 1.266 85.455 0.131 3.111 62.468 220.803 3.878 131.163 1.254 12.022 99.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.400S 2017-04-26T23:05:55.000+02:00 -14.01941 -9.95634 -9.95618 -9.94927 -9.94891 -9.93548 -0.86457 -0.75789 -0.74859 -0.68889 -0.67702 -0.61230 -0.57574 -0.53922 -0.46348 -0.45707 -0.42509 -0.41127 -0.40477 -0.37382 -0.37015 -0.35870 -0.34815 -0.33397 -0.32849 -0.32223 -0.24581 -0.24367 -0.24283 -0.24237 -0.18801 -0.05959 -0.05299 0.02499 0.02882 0.03832 0.04286 0.04573 0.06303 0.07858 0.08082 0.10019 0.10727 0.11752 0.12846 0.13435 0.14229 0.15172 0.15458 0.15999 0.17226 0.18766 0.20340 0.20456 0.21666 0.22173 0.25291 0.26394 0.29223 0.30277 0.31549 0.32984 0.34548 0.35828 0.37753 0.39294 0.39752 0.41375 0.42381 0.43812 0.44891 0.45802 0.46512 0.47652 0.48071 0.51753 0.66732 0.74451 0.76642 0.81224 0.86271 0.88310 0.92208 0.92677 0.95570 1.03698 1.04046 1.05639 1.08624 1.08955 1.10539 1.13656 1.17107 1.24980 1.34185 1.41477 6.02267 6.46542 22.44942 22.48982 22.53385 22.59061 22.61501 31.48646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br N C C C C C H H H H H H H H H H H -0.047795 -0.047946 -0.097548 -0.331402 -0.324276 -0.632773 -0.642359 -0.641253 0.241114 0.236659 0.242271 0.239241 0.229414 0.215553 0.236068 0.285248 0.280147 0.282381 0.277256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br N C C C C C -0.047795 -0.047946 -0.097548 0.146371 0.157236 0.048262 -0.076964 -0.081615 0.00000 -4.26242426e-02 1.19730691e+00 1.32401401e-01 1.49315815e+02 1.26634940e+00 8.54551446e+01 1.30951166e-01 3.11141266e+00 6.24676357e+01 -7.0465 0.0001 0.0002 0.0005 2.3936 6.0374 22.3922 44.7861 73.4846 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 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 22.2597 44.6710 73.4577 96.4600 123.7550 151.0129 176.4692 189.9044 251.1575 339.4529 420.0978 428.8702 592.8941 597.2884 755.1874 761.8339 815.2107 968.8860 973.6538 1031.8039 1050.3459 1061.2922 1093.1621 1103.1735 1128.8323 1208.1737 1215.3007 1248.8380 1254.5300 1300.9543 1324.9351 1353.8759 1361.3263 1438.8599 1444.6243 1447.9845 1467.3068 1471.9323 1476.6804 1485.0207 2897.7751 2944.2700 2953.5092 3030.0876 3043.8264 3055.2206 3060.5338 3061.4982 3083.2862 3149.1677 3150.3313 7.8347 2.5250 2.3832 3.1886 2.7641 1.5842 5.3883 1.8900 4.4848 4.1244 2.4478 2.6857 5.4384 4.7275 1.1263 1.1314 4.5684 1.3111 1.3748 2.4645 3.5882 2.6912 1.7130 1.2406 1.3145 1.2024 1.1652 1.6676 1.6854 1.3817 1.4127 1.3688 1.2903 1.1321 1.0955 1.1035 1.0839 1.0768 1.0584 1.0594 1.0526 1.0680 1.0656 1.0787 1.0974 1.0692 1.0567 1.0815 1.1005 1.1119 1.1118 0.0023 0.0030 0.0076 0.0175 0.0249 0.0213 0.0989 0.0402 0.1667 0.2800 0.2545 0.2910 1.1264 0.9937 0.3785 0.3869 1.7888 0.7252 0.7679 1.5459 2.3324 1.7859 1.2061 0.8896 0.9869 1.0341 1.0139 1.5324 1.5628 1.3778 1.4611 1.4782 1.4089 1.3809 1.3470 1.3631 1.3749 1.3745 1.3598 1.3766 5.2074 5.4550 5.4767 5.8354 5.9906 5.8803 5.8316 5.9724 6.1643 6.4968 6.5012 0.3575 1.1255 2.3632 0.4226 1.4617 3.5351 1.8834 6.5934 0.0577 17.9258 0.3100 4.6383 39.1536 185.0610 9.1086 9.0619 13.8663 1.3607 3.8046 24.9237 1.1954 54.8776 61.8305 4.9948 10.2501 59.1960 15.2192 10.3899 13.6089 20.3168 13.5572 3.8462 3.8089 4.5754 3.5221 9.1181 14.4220 14.5806 6.9138 13.8870 123.2842 39.4792 58.2339 34.2985 13.1638 10.4537 19.6908 18.9009 27.4265 9.9131 13.3634 35 35 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.16 0.07 0.01 -0.16 0.07 0.00 0.00 -0.18 -0.06 -0.02 -0.18 -0.12 -0.06 -0.11 -0.04 0.03 -0.19 0.11 0.13 0.00 0.03 -0.04 -0.12 -0.03 -0.05 -0.13 -0.34 -0.12 -0.36 -0.06 -0.11 -0.11 -0.08 -0.06 -0.06 0.01 0.07 -0.23 0.19 -0.02 -0.09 0.16 0.08 -0.27 0.10 0.17 0.16 -0.03 0.19 -0.06 0.20 -0.07 -0.20 -0.10 0.06 -0.12 0.04 -0.03 -0.01 0.03 0.02 -0.02 0.01 -0.01 0.04 -0.12 -0.04 -0.04 -0.13 -0.09 0.15 -0.08 0.10 0.03 0.13 -0.02 0.07 0.00 0.07 -0.05 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