Gaussian 09 GINC-KIMIK2072 CBGUSER 000074336 EM64L-G09RevD.01 6-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 279.47679999999986 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21955.inp" -scrdir="/scratch/" chk=000074336.chk nprocshared=4 mem=3GB #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 000074336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 R19 R20 R21 R22 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 13 10 7 5 6 7 15 8 9 10 11 16 12 17 13 14 18 14 19 15 21 20 1.8563 1.7312 1.2311 1.3702 1.4431 1.4007 1.288 1.3949 1.3948 1.4966 1.3948 1.0853 1.3948 1.0867 1.3336 1.3949 1.0861 1.3949 1.0861 1.4651 1.086 1.1027 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 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 A34 5 5 6 4 4 4 8 3 3 4 6 6 11 6 6 12 2 2 7 8 8 14 9 9 14 1 1 10 11 11 12 5 5 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 8 9 9 4 10 10 11 16 16 12 17 17 7 13 13 14 18 18 14 19 19 10 15 15 12 21 21 13 20 20 113.2021 122.0421 124.7476 118.47 120.0138 119.9897 119.9965 125.5946 117.9391 116.4556 120.007 122.19 117.7617 120.0024 121.8939 118.0975 116.2253 122.5154 121.258 119.9944 120.0338 119.9698 120.0001 120.0313 119.9683 127.3676 117.6807 114.9513 119.9996 120.0021 119.9982 126.6439 117.3765 115.9787 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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 7 5 5 7 7 5 5 6 6 4 4 4 4 9 9 4 4 8 8 3 3 4 4 6 6 16 16 6 6 17 17 2 2 7 7 8 8 18 18 9 9 19 19 1 1 10 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 6 6 6 6 7 7 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 9 8 9 3 10 3 10 13 20 11 16 11 16 12 17 12 17 2 13 2 13 14 18 14 18 14 19 14 19 1 15 1 15 12 21 12 21 11 21 11 21 5 20 5 20 177.7583 -3.2335 -151.0199 28.9304 30.0033 -150.0465 -173.7202 5.0597 5.1704 -176.0498 -0.4978 179.8554 179.9521 2.3416 0.0019 -177.6086 -179.9441 0.9777 0.0062 -179.072 -4.1717 175.4194 176.9514 -3.4575 -0.0037 -179.4775 177.7111 -1.7627 -0.0124 -179.8261 179.1004 -0.7133 0.0038 179.7626 -179.5612 0.1975 -0.0025 -179.9069 179.4716 -0.4328 0.0105 179.915 179.8244 -0.2712 -178.2631 1.3879 1.9534 -178.3956 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|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-06 114 126 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 21 21 21 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= 5565 NPrTT= 28047 LenC2= 5105 LenP2D= 17371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.29D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01017 0.01212 0.01556 0.01656 0.01817 0.01935 0.02025 0.02101 0.02156 0.02156 0.02157 0.02157 0.02162 0.02169 0.02196 0.02226 0.02480 0.04448 0.14068 0.15855 0.16000 0.16002 0.16009 0.16031 0.19349 0.19668 0.21979 0.22061 0.23525 0.23940 0.24341 0.24993 0.25042 0.25404 0.26023 0.29820 0.31744 0.33256 0.33640 0.35209 0.35220 0.35266 0.35277 0.35329 0.36571 0.39824 0.42047 0.42560 0.45732 0.46362 0.46471 0.46914 0.47558 0.58598 0.59627 0.65205 0.87708 RFO step: Lambda=-1.05510820D-06. 1 2 3 0.00207969 0.00000184 0.00000000 0.00000111 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A34 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.66790 3.37175 2.38056 2.60943 2.75408 2.74360 2.51980 2.67800 2.67918 2.79302 2.66820 2.05917 2.66179 2.06397 2.61380 2.66877 2.06933 2.67311 2.06951 2.71390 2.06950 2.06429 1.98201 2.17360 2.12646 2.07206 2.12157 2.06093 2.10034 2.14192 2.16420 1.97705 2.08002 2.10569 2.09736 2.08970 2.08435 2.10909 2.01360 2.14425 2.12533 2.11020 2.07644 2.09654 2.10202 2.08329 2.09786 2.15810 2.05822 2.06686 2.08409 2.09975 2.09935 2.15123 2.01605 2.11589 -3.11177 -0.02021 -2.66653 0.44679 0.52357 -2.64630 -3.10992 0.02462 -0.02231 3.11223 0.00142 -3.13318 3.11603 -0.04222 0.00334 3.12828 -3.11971 0.01158 -0.00603 3.12526 -0.01240 3.12271 3.13634 -0.01173 0.00178 -3.14042 -3.12323 0.01775 0.00362 -3.13406 -3.12752 0.01798 -0.01282 3.13044 3.13575 -0.00418 -0.00417 3.13565 3.13804 -0.00533 0.00144 -3.13838 3.13909 -0.00073 -3.12967 0.00453 0.01035 -3.13863 0.00007 0.00016 0.00010 0.00003 0.00019 0.00022 -0.00024 0.00012 0.00020 0.00007 0.00012 0.00001 0.00014 -0.00002 0.00018 0.00011 0.00005 0.00008 0.00006 0.00001 0.00006 -0.00005 0.00030 -0.00006 -0.00024 0.00018 -0.00006 0.00015 -0.00009 0.00004 0.00006 -0.00010 0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00010 -0.00005 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00006 -0.00004 0.00015 -0.00005 0.00014 -0.00007 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00016 -0.00017 0.00004 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00000 0.00007 0.00037 -0.00003 -0.00032 0.00036 0.00087 -0.00034 0.00021 0.00040 0.00011 0.00025 0.00001 0.00028 -0.00004 0.00031 0.00020 0.00013 0.00017 0.00015 0.00003 0.00017 -0.00018 0.00107 -0.00020 -0.00084 0.00064 -0.00002 0.00037 -0.00034 0.00019 0.00019 -0.00037 0.00016 -0.00004 -0.00012 0.00019 -0.00017 -0.00002 -0.00007 -0.00017 0.00023 0.00010 -0.00010 -0.00001 0.00003 0.00004 -0.00007 -0.00011 0.00008 0.00003 -0.00015 0.00013 0.00002 -0.00032 0.00059 -0.00026 -0.00070 -0.00005 0.00279 0.00327 0.00214 0.00262 -0.00145 -0.00042 -0.00070 0.00034 0.00079 -0.00004 0.00085 0.00104 0.00034 0.00054 -0.00072 -0.00065 -0.00024 -0.00016 0.00164 0.00121 0.00059 0.00016 -0.00028 -0.00065 -0.00048 -0.00085 0.00007 -0.00033 0.00000 -0.00040 -0.00039 0.00004 0.00006 0.00049 0.00012 -0.00022 0.00049 0.00015 -0.00001 0.00033 0.00040 0.00073 -0.00061 0.00027 -0.00102 -0.00014 0.00010 0.00040 -0.00001 -0.00029 0.00037 0.00085 -0.00034 0.00021 0.00041 0.00011 0.00026 0.00002 0.00029 -0.00004 0.00031 0.00021 0.00013 0.00018 0.00016 0.00002 0.00017 -0.00019 0.00109 -0.00019 -0.00088 0.00063 -0.00005 0.00040 -0.00033 0.00018 0.00019 -0.00037 0.00016 -0.00005 -0.00011 0.00018 -0.00018 0.00000 -0.00006 -0.00016 0.00023 0.00011 -0.00011 0.00000 0.00004 0.00003 -0.00007 -0.00013 0.00008 0.00004 -0.00016 0.00013 0.00002 -0.00033 0.00058 -0.00025 -0.00066 -0.00002 0.00271 0.00322 0.00208 0.00259 -0.00130 -0.00047 -0.00056 0.00027 0.00082 -0.00006 0.00085 0.00101 0.00032 0.00048 -0.00072 -0.00067 -0.00022 -0.00016 0.00148 0.00104 0.00063 0.00019 -0.00028 -0.00066 -0.00043 -0.00082 0.00006 -0.00034 0.00001 -0.00039 -0.00042 0.00004 0.00005 0.00051 0.00013 -0.00023 0.00052 0.00016 -0.00002 0.00034 0.00039 0.00075 -0.00063 0.00030 -0.00106 -0.00013 3.66800 3.37214 2.38054 2.60914 2.75445 2.74445 2.51946 2.67821 2.67959 2.79313 2.66846 2.05919 2.66208 2.06393 2.61412 2.66898 2.06946 2.67329 2.06967 2.71392 2.06967 2.06410 1.98310 2.17341 2.12559 2.07269 2.12152 2.06133 2.10000 2.14210 2.16439 1.97667 2.08018 2.10564 2.09725 2.08988 2.08418 2.10909 2.01353 2.14408 2.12555 2.11031 2.07634 2.09654 2.10206 2.08333 2.09780 2.15797 2.05831 2.06690 2.08393 2.09988 2.09937 2.15090 2.01663 2.11563 -3.11243 -0.02023 -2.66382 0.45001 0.52565 -2.64371 -3.11123 0.02416 -0.02288 3.11251 0.00224 -3.13323 3.11688 -0.04121 0.00366 3.12875 -3.12043 0.01091 -0.00625 3.12509 -0.01093 3.12375 3.13697 -0.01154 0.00150 -3.14108 -3.12367 0.01693 0.00368 -3.13440 -3.12751 0.01759 -0.01324 3.13048 3.13579 -0.00367 -0.00404 3.13542 3.13855 -0.00517 0.00142 -3.13804 3.13948 0.00001 -3.13030 0.00483 0.00929 -3.13876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000077 0.007736 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133505e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 13 10 7 5 6 7 15 8 9 10 11 16 12 17 13 14 18 14 19 15 21 20 1.941 1.7843 1.2597 1.3809 1.4574 1.4519 1.3334 1.4171 1.4178 1.478 1.412 1.0897 1.4086 1.0922 1.3832 1.4123 1.095 1.4145 1.0951 1.4361 1.0951 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 A34 5 5 6 4 4 4 8 3 3 4 6 6 11 6 6 12 2 2 7 8 8 14 9 9 14 1 1 10 11 11 12 5 5 13 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 8 9 9 4 10 10 11 16 16 12 17 17 7 13 13 14 18 18 14 19 19 10 15 15 12 21 21 13 20 20 113.561 124.538 121.8372 118.7205 121.5569 118.0828 120.3404 122.7229 123.9994 113.2764 119.1761 120.6474 120.1696 119.7307 119.4246 120.842 115.3705 122.8562 121.7722 120.9055 118.9714 120.1231 120.4369 119.3639 120.1988 123.6501 117.9275 118.4224 119.4094 120.3066 120.2839 123.2561 115.5113 121.2314 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 7 5 5 7 7 5 5 6 6 4 4 4 4 9 9 4 4 8 8 3 3 4 4 6 6 16 16 6 6 17 17 2 2 7 7 8 8 18 18 9 9 19 19 1 1 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 6 6 6 6 7 7 7 7 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 8 9 8 9 3 10 3 10 13 20 11 16 11 16 12 17 12 17 2 13 2 13 14 18 14 18 14 19 14 19 1 15 1 15 12 21 12 21 11 21 11 21 5 20 5 -178.2915 -1.1579 -152.7809 25.599 29.9984 -151.6217 -178.1854 1.4109 -1.2784 178.3179 0.0812 -179.5178 178.5353 -2.4192 0.1915 179.237 -178.746 0.6636 -0.3456 179.064 -0.7107 178.9179 179.699 -0.6723 0.1021 -179.9328 -178.9481 1.017 0.2072 -179.5686 -179.1939 1.0303 -0.7345 179.3611 179.665 -0.2395 -0.239 179.6594 179.7963 -0.3053 0.0825 -179.8159 179.8564 -0.042 -179.3169 0.2598 0.5931 -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|-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 0 0 279.47679999999986 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390835 0.000000 5.208927 2.877842 0.000000 4.659889 4.024922 2.341963 0.000000 4.093009 4.530759 3.570980 1.370191 0.000000 6.087642 5.260274 2.947180 1.443123 2.349061 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2.761869 1.259736 1.451853 2.507563 2.542483 0.000000 7.112906 5.648211 2.822782 2.508793 3.653326 1.417137 3.031572 0.000000 6.837939 6.468005 4.237226 2.465645 2.734248 1.417760 3.762544 2.459292 0.000000 2.942072 1.784252 2.419447 2.447102 2.827545 3.821425 1.478005 4.472619 4.869809 0.000000 8.471596 7.027107 4.119820 3.788078 4.774012 2.439830 4.423796 1.411952 2.821637 5.871612 0.000000 8.242740 7.695420 5.185082 3.761300 4.120197 2.444341 4.949803 2.832155 1.408559 6.176678 2.440766 0.000000 1.940971 2.788289 3.660806 2.784538 2.437368 4.237384 2.500099 5.184449 4.994104 1.383166 6.535807 6.386492 0.000000 8.978140 7.945391 5.145818 4.284956 4.971930 2.828283 5.224964 2.456916 2.450249 6.606811 1.412254 1.414549 7.057006 0.000000 2.905327 4.103322 4.103825 2.335451 1.333419 3.613406 2.844965 4.798908 4.044321 2.422100 6.016873 5.439019 1.436135 6.294082 0.000000 6.948665 5.067846 2.225053 2.752583 4.035356 2.184029 2.754751 1.089668 3.449544 4.163032 2.174265 3.921734 5.085813 3.442004 4.985784 0.000000 6.416662 6.560837 4.747004 2.661539 2.396209 2.173578 4.031001 3.443461 1.092208 4.868621 3.913717 2.180456 4.711920 3.444376 3.582974 4.346208 0.000000 9.255769 7.517178 4.564035 4.670195 5.743284 3.428313 5.089913 2.165766 3.916657 6.547582 1.095041 3.436044 7.337102 2.178487 6.938235 2.490093 5.008697 0.000000 8.880153 8.603001 6.202124 4.631380 4.757699 3.433961 5.888853 3.927269 2.167065 7.029057 3.436278 1.095136 7.098992 2.181443 6.029625 5.016834 2.505623 4.346174 0.000000 3.014484 4.994826 5.194660 3.303677 2.055714 4.429983 3.936476 5.687672 4.597022 3.421242 6.816101 5.943942 2.209658 6.936037 1.092373 5.964562 3.935000 7.779609 6.380899 0.000000 10.069105 8.997858 6.143263 5.380042 6.034415 3.923406 6.297323 3.448042 3.442458 7.693304 2.180525 2.182350 8.150542 1.095131 7.362482 4.344833 4.351038 2.514450 2.517662 7.965678 0.000000 1.0148089 0.1953956 0.1656423 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= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5565 NPrTT= 28047 LenC2= 5092 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.93D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1041.67447715018 -1041.08538299351 0.589094156674 -1041.58624304750 -0.500860053995 -1041.80935646432 -0.223113416820 -1041.92986979421 -0.120513329884 -1041.94702175296 -0.017151958755 -1041.95254672993 -0.005524976966 -1041.95301535069 -0.000468620757 -1041.95310052789 -0.000085177200 -1041.95311244055 -0.000011912666 -1041.95311688377 -0.000004443214 -1041.95311689325 -0.000000009481 -1041.95311693338 -0.000000040137 -1041.95311693422 -0.000000000834 -1041.95311693440 -0.000000000178 -1041.95311693443 -0.000000000033 -1041.95311693 16 1.029984566652e+03 -4.407215385107e+03 1.353563048045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793076. IVT= 108367 IEndB= 108367 NGot= 402653184 MDV= 294404247 LenX= 294404247 LenY= 294374565 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.47121930e-01 -1.05037182e+00 -2.39757704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030431866 -0.007803381 -0.002143981 0.013475385 0.022142164 0.002176935 -0.027345015 0.041580135 0.006726329 -0.006480317 -0.010930175 -0.004123773 -0.028827801 -0.007333806 0.000104692 0.010954845 0.008158629 0.003328004 0.030205620 -0.005294894 -0.000830433 0.002144890 0.015723292 -0.010328663 0.001170117 -0.016759499 0.008887936 -0.023486184 0.015637465 0.001197222 -0.004025149 0.004224933 -0.002150679 -0.003404717 -0.004779554 0.001378845 -0.028985954 -0.040426459 -0.002947194 -0.015071506 0.001564556 -0.000211679 0.053326104 -0.019691643 -0.002523515 0.006010865 0.002461050 0.001737667 0.006482474 -0.001822459 -0.000489355 -0.001616854 0.005210104 -0.002266305 -0.002328883 -0.005027905 0.002220198 -0.005977841 0.002738792 0.000152403 -0.006651945 0.000428655 0.000105346 0.053326104 0.015004821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.96982708373 -1041.96991255783 -0.000085474100 -1041.96990838730 0.000004170524 -1041.96991346383 -0.000005076530 -1041.96991352027 -0.000000056439 -1041.96991358396 -0.000000063685 -1041.96991358983 -0.000000005877 -1041.96991359022 -0.000000000387 -1041.96991359032 -0.000000000095 -1041.96991359033 -0.000000000015 -1041.96991359 10 1.029105519777e+03 -4.380069021213e+03 1.340534681534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793076. IVT= 108367 IEndB= 108367 NGot= 402653184 MDV= 294404247 LenX= 294404247 LenY= 294374565 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= 14706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735206 -18.765150 -14.120612 -14.080706 -10.041667 -10.009263 -10.008813 -9.981708 -9.969714 -9.921563 -9.920900 -9.920080 -9.919920 -9.919232 -9.213892 -7.040302 -7.026200 -7.024552 -1.004976 -0.961495 -0.848783 -0.821442 -0.791769 -0.777689 -0.735550 -0.694543 -0.691426 -0.629897 -0.621885 -0.564039 -0.561098 -0.523558 -0.510026 -0.467469 -0.449008 -0.445733 -0.420473 -0.416116 -0.406579 -0.400880 -0.388406 -0.379597 -0.369508 -0.358123 -0.335796 -0.334024 -0.318860 -0.303589 -0.301651 -0.287474 -0.277124 -0.272855 -0.246122 -0.240443 -0.231634 -0.220190 -0.125708 -0.087556 -0.073079 -0.049344 -0.045378 -0.017891 0.030344 0.038380 0.045052 0.045301 0.063531 0.087164 0.095690 0.116097 0.122560 0.131268 0.140253 0.146137 0.161606 0.168077 0.193386 0.198430 0.203579 0.226923 0.230849 0.240056 0.251451 0.260664 0.271359 0.272624 0.291900 0.305006 0.312643 0.316244 0.326486 0.336047 0.340868 0.354606 0.359159 0.367434 0.372810 0.377679 0.380293 0.389439 0.396102 0.399316 0.403999 0.422030 0.424653 0.439555 0.440076 0.448598 0.453796 0.462795 0.469675 0.483359 0.502788 0.528163 0.556144 0.573521 0.585452 0.609719 0.613095 0.617856 0.642000 0.655662 0.662442 0.675435 0.697199 0.710966 0.735010 0.767293 0.791519 0.816762 0.867411 0.875076 0.893608 0.915510 0.924404 0.935908 0.956899 0.969973 0.992213 0.999796 1.003826 1.036357 1.117441 1.137387 1.178644 1.210420 1.260071 1.307602 1.403653 1.441065 1.475615 1.689877 5.851768 5.879477 5.890730 7.611095 8.872946 22.243552 22.308007 22.515688 22.528773 22.533203 22.545153 22.618016 22.661806 22.663148 22.756998 31.427190 31.473645 41.542814 217.738194 137.016836 29.116851 22.045919 22.046313 15.956480 15.954742 15.955651 15.953541 15.956517 15.954395 15.955664 15.956016 15.954509 15.955738 21.398600 20.478558 20.497725 20.499413 2.095149 2.489892 1.814900 2.199101 1.434441 1.607453 1.819970 1.674142 1.625862 1.872071 1.726666 1.669668 1.569790 1.523366 1.408721 1.262574 1.273198 1.396178 1.495125 1.753392 1.705061 1.375880 1.334646 1.921224 1.444214 1.410601 1.159336 1.449189 1.388028 1.809849 1.685854 2.112399 1.215422 1.409786 1.525053 1.287235 2.219536 1.734322 1.862065 1.728876 1.913416 1.415812 1.580394 2.595767 1.779444 0.537736 0.444739 0.598621 2.438253 1.738963 1.865942 1.645183 1.201385 1.207342 1.684690 1.452259 1.679209 1.522056 1.666301 1.232023 1.618095 1.499008 1.433139 1.255603 1.329691 1.622384 1.377632 1.296096 1.357958 1.855106 1.372437 1.701879 1.440968 1.941118 1.744732 1.556123 1.531181 1.433913 1.544607 2.514175 1.567012 2.397958 1.892289 1.653190 2.135073 1.925666 2.253341 1.761263 1.060304 1.332092 1.660011 1.818522 1.945001 3.154443 3.101513 2.383545 2.233169 2.213228 2.109546 3.026915 2.387043 2.328925 2.018859 2.230412 2.493419 2.884989 2.773840 2.784445 2.560239 2.210469 2.533418 2.498883 2.823221 2.649289 2.883779 2.926200 2.766748 2.789409 2.932616 2.981644 2.947869 3.083154 2.824617 3.060511 2.587268 3.116761 2.625929 3.483503 2.718730 2.697637 3.905648 3.918474 3.082626 5.178321 16.514217 16.512354 16.544490 4.542502 33.822585 57.405723 57.410246 57.404111 57.395654 57.400497 57.406270 57.392285 57.393433 57.388224 57.381603 80.093546 80.045578 105.843627 561.986282 1.029105519777D+03 PT1129.600S Tue Jun 6 17:48:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O N N C C C C C C C C C C H H H H H H 0.107996 0.091064 -0.206880 -0.296430 0.089455 0.507141 0.284868 -0.340601 -0.375699 -0.237020 -0.234927 -0.216526 -0.117228 -0.240708 -0.335356 0.280602 0.271710 0.238804 0.237665 0.253973 0.238098 0.00000 -10.00926 -10.00881 -9.98171 -9.96971 -9.92156 -9.92090 -9.92008 -9.91992 -9.91923 -9.21389 -7.04030 -7.02620 -7.02455 -1.00498 -0.96149 -0.84878 -0.82144 -0.79177 -0.77769 -0.73555 -0.69454 -0.69143 -0.62990 -0.62188 -0.56404 -0.56110 -0.52356 -0.51003 -0.46747 -0.44901 -0.44573 -0.42047 -0.41612 -0.40658 -0.40088 -0.38841 -0.37960 -0.36951 -0.35812 -0.33580 -0.33402 -0.31886 -0.30359 -0.30165 -0.28747 -0.27712 -0.27285 -0.24612 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1.23268 -0.63460 0.32145 0.47907 -1.30724 -0.03766 0.23666 -0.10395 0.12007 0.34560 0.16133 -0.04014 -0.35843 -0.00761 -0.37715 0.44945 -0.50940 0.52102 0.41410 0.39614 -0.79550 0.81860 0.12920 0.09471 2.80054 -0.59511 0.08717 0.88495 3.00740 0.32609 -0.07414 -0.08548 -2.38264 -0.18895 0.00475 -0.00167 0.00083 -0.07806 -0.01838 -0.05384 0.04283 -0.03297 -0.09746 -0.11346 -0.01867 0.00925 -0.00644 0.00561 -0.05076 -0.04358 -0.02121 -0.00505 -0.00615 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21710 0.79167 0.94118 1.35385 1.35305 0.18179 0.49201 0.53359 0.00862 0.02031 0.01895 0.74386 1.22398 0.97518 1.00925 1.10136 0.92099 1.79511 1.79017 1.80161 0.22739 0.22790 0.22749 0.83237 0.76794 0.90759 0.75703 0.68325 0.93626 1.13254 0.85913 0.97678 0.86396 1.27749 1.05394 1.04129 0.40291 0.23850 0.37995 1.15935 0.83083 0.83614 0.77473 0.98691 0.91895 1.11550 0.19638 0.07237 0.41877 1.15997 0.83004 0.91040 0.78097 1.06045 0.92462 0.86598 0.07647 0.07122 0.27496 1.17438 0.81409 0.76561 0.31083 0.77282 0.95166 0.84703 -0.13244 -0.11996 0.15113 1.17447 0.81405 0.78824 0.16499 0.88056 0.84002 0.78771 -0.01490 0.08111 0.16216 1.17438 0.81407 0.75622 0.54349 0.93101 0.91480 0.77114 0.04637 0.15274 0.22075 1.17437 0.81407 0.75461 0.54746 0.92741 0.91127 0.78034 0.05269 0.17249 0.22280 1.17443 0.81389 0.73970 0.72614 0.86068 0.85463 0.84110 0.04122 -0.07023 0.24298 1.17441 0.81413 0.75600 0.53415 0.91568 0.91130 0.77889 0.00574 0.11348 0.21997 1.17441 0.81414 0.75558 0.52917 0.91764 0.90900 0.77983 0.01090 0.09755 0.22275 1.17452 0.81391 0.74625 0.66210 0.79965 0.92323 0.81466 -0.05268 -0.05986 0.25997 1.17443 0.81415 0.75741 0.53489 0.94324 0.88693 0.77022 0.14620 0.00973 0.20118 1.17433 0.81415 0.76617 0.50840 0.85054 0.96467 0.80177 0.07412 0.16519 0.20727 0.50858 0.19874 0.51109 0.21806 0.51497 0.25192 0.51523 0.25250 0.50872 0.21998 0.51520 0.25062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O N N C C C C C C C C C C H H H H H H 0.087867 0.071269 -0.226480 -0.309930 0.044915 0.464851 0.321589 -0.324969 -0.357497 -0.224537 -0.223765 -0.210971 -0.081763 -0.238375 -0.326606 0.292682 0.270856 0.233106 0.232275 0.271298 0.234185 0.00000 -4.53219223e-01 -1.10951083e+00 -1.40825028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1520 -2.8201 -0.3579 3.0673 -89.4754 -102.5595 -103.9087 -4.7341 -0.5113 -4.3761 9.1725 -3.9116 -5.2608 -4.7341 -0.5113 -4.3761 -232.8643 -26.8691 -0.0603 -67.5424 -9.8120 0.0158 -58.1588 0.8725 -2.8242 11.4038 -4989.2244 -1145.3721 -166.0516 -12.1704 -24.5576 11.3582 -15.6536 -17.0093 4.5774 -1019.3002 -981.2779 -221.0258 -29.0882 -8.4305 14.7456 0 -1041.9699136 9.603E-9 1.143E-4 6.8195084,-2.9082041,-3.9113043,-3.5197111,-0.380134,-3.2535603 C01 [X(C10H6Br1Cl1N2O1)] -0.4532192 -1.1095108 -0.140825 @ 0.000071551 -0.000008909 0.000003394 0.000103745 0.000118005 0.000027514 -0.000035703 0.000093338 -0.000048546 -0.000066513 -0.000417331 -0.000043359 0.000462618 0.000134262 0.000022080 0.000113095 0.000145133 -0.000026804 0.000019856 0.000222673 0.000180180 0.000018722 0.000065234 -0.000030411 -0.000067995 -0.000119266 0.000074876 -0.000110487 -0.000027207 -0.000082133 -0.000013665 0.000024295 -0.000024497 -0.000047407 0.000012605 0.000048357 0.000000384 -0.000161243 0.000029535 -0.000086875 -0.000017557 -0.000030100 -0.000320849 -0.000169972 -0.000082030 0.000012173 0.000001105 -0.000022023 0.000005554 0.000024343 -0.000016979 -0.000014137 0.000055870 0.000000592 -0.000035822 -0.000049763 -0.000003900 0.000052669 0.000068521 0.000011227 -0.000060915 0.000005864 0.000013028 279.47679999999986 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000074336 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H6BrClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.47679999999986 0 1 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22440.inp" -scrdir="/scratch/" chk=000074336-Freq.chk nprocshared=4 mem=3GB #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 000074336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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| 0.000538 0.000118 0.038453 0.012628 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.824454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.4588895051 171 391 171 56 56 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.47679999999986 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.428762 0.000000 5.361417 3.001174 0.000000 4.720872 4.075433 2.381635 0.000000 4.180049 4.610839 3.650787 1.380850 0.000000 6.168539 5.303557 2.907212 1.457398 2.374786 0.000000 4.327530 2.761869 1.259737 1.451853 2.507563 2.542484 0.000000 7.112906 5.648212 2.822782 2.508793 3.653326 1.417137 3.031572 0.000000 6.837938 6.468006 4.237226 2.465645 2.734249 1.417760 3.762544 2.459292 0.000000 2.942072 1.784252 2.419447 2.447102 2.827545 3.821425 1.478004 4.472619 4.869809 0.000000 8.471596 7.027107 4.119820 3.788079 4.774013 2.439831 4.423797 1.411952 2.821637 5.871612 0.000000 8.242740 7.695420 5.185082 3.761300 4.120198 2.444341 4.949803 2.832155 1.408560 6.176678 2.440765 0.000000 1.940972 2.788289 3.660806 2.784538 2.437367 4.237383 2.500099 5.184448 4.994104 1.383166 6.535807 6.386491 0.000000 8.978140 7.945391 5.145818 4.284956 4.971930 2.828283 5.224965 2.456916 2.450249 6.606811 1.412253 1.414548 7.057006 0.000000 2.905326 4.103323 4.103826 2.335452 1.333419 3.613406 2.844965 4.798909 4.044322 2.422100 6.016874 5.439019 1.436135 6.294082 0.000000 6.948665 5.067846 2.225052 2.752583 4.035356 2.184029 2.754750 1.089669 3.449544 4.163031 2.174265 3.921734 5.085812 3.442004 4.985784 0.000000 6.416662 6.560837 4.747004 2.661539 2.396209 2.173577 4.031002 3.443461 1.092208 4.868621 3.913717 2.180456 4.711919 3.444376 3.582974 4.346208 0.000000 9.255769 7.517179 4.564035 4.670195 5.743285 3.428314 5.089913 2.165767 3.916658 6.547582 1.095042 3.436045 7.337102 2.178487 6.938236 2.490094 5.008697 0.000000 8.880153 8.603001 6.202125 4.631381 4.757699 3.433961 5.888853 3.927270 2.167066 7.029058 3.436278 1.095137 7.098992 2.181444 6.029625 5.016835 2.505623 4.346175 0.000000 3.014484 4.994825 5.194660 3.303677 2.055714 4.429983 3.936475 5.687672 4.597022 3.421242 6.816101 5.943942 2.209658 6.936036 1.092373 5.964561 3.935000 7.779609 6.380899 0.000000 10.069105 8.997858 6.143263 5.380043 6.034415 3.923406 6.297323 3.448042 3.442458 7.693304 2.180524 2.182350 8.150542 1.095131 7.362483 4.344833 4.351039 2.514450 2.517663 7.965678 0.000000 C10H6BrClN2O 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 0 0 279.47679999999986 AuxInfo=1/0/N:14,11,12,8,9,15,6,13,10,7,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:21BrClO1NN2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s4;s3s4;s6;s6;s2s7;s8;s9;s1s10;s11s12;s5s13;s8;s9;s11;s12;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0148089 0.1953956 0.1656423 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= 5565 NPrTT= 28047 LenC2= 5092 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.93D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1041.69760027642 -1041.02850747929 0.669092797131 -1041.57435037147 -0.545842892181 -1041.81437254402 -0.240022172552 -1041.94979956624 -0.135427022218 -1041.96234839565 -0.012548829406 -1041.96893646916 -0.006588073514 -1041.96976047141 -0.000824002250 -1041.96988650715 -0.000126035739 -1041.96989609040 -0.000009583252 -1041.96990082202 -0.000004731618 -1041.96990083511 -0.000000013085 -1041.96990087532 -0.000000040214 -1041.96990087692 -0.000000001598 -1041.96990087729 -0.000000000375 -1041.96990087730 -0.000000000012 -1041.96990087730 0.000000000008 -1041.96990088 17 1.029105539203e+03 -4.380069041581e+03 1.340534711995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793352. IVT= 108643 IEndB= 108643 NGot= 402653184 MDV= 294403971 LenX= 294403971 LenY= 294374289 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110691320. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.76D-15 1.52D-09 XBig12= 7.48D+02 1.80D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.76D-15 1.52D-09 XBig12= 2.40D+02 2.83D+00. 63 vectors produced by pass 2 Test12= 9.76D-15 1.52D-09 XBig12= 1.66D+00 2.89D-01. 63 vectors produced by pass 3 Test12= 9.76D-15 1.52D-09 XBig12= 2.13D-03 4.54D-03. 57 vectors produced by pass 4 Test12= 9.76D-15 1.52D-09 XBig12= 5.88D-07 5.38D-05. 16 vectors produced by pass 5 Test12= 9.76D-15 1.52D-09 XBig12= 6.07D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.52D-09 XBig12= 1.00D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.096 2.045 154.414 0.287 7.227 60.607 502.862 12.499 385.238 1.014 16.580 96.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT977.700S Tue Jun 6 17:52:59 2017 -100.73521 -18.76515 -14.12062 -14.08071 -10.04167 -10.00926 -10.00881 -9.98171 -9.96971 -9.92156 -9.92090 -9.92008 -9.91992 -9.91923 -9.21390 -7.04031 -7.02621 -7.02456 -1.00498 -0.96149 -0.84878 -0.82144 -0.79177 -0.77769 -0.73555 -0.69454 -0.69142 -0.62990 -0.62188 -0.56404 -0.56110 -0.52356 -0.51003 -0.46747 -0.44901 -0.44573 -0.42047 -0.41611 -0.40658 -0.40088 -0.38840 -0.37960 -0.36951 -0.35812 -0.33580 -0.33402 -0.31886 -0.30359 -0.30165 -0.28747 -0.27712 -0.27285 -0.24612 -0.24044 -0.23163 -0.22019 -0.12571 -0.08755 -0.07308 -0.04934 -0.04538 -0.01789 0.03034 0.03838 0.04506 0.04530 0.06353 0.08717 0.09569 0.11610 0.12256 0.13127 0.14025 0.14614 0.16161 0.16808 0.19339 0.19844 0.20358 0.22693 0.23085 0.24007 0.25150 0.26067 0.27137 0.27264 0.29192 0.30500 0.31265 0.31624 0.32648 0.33606 0.34088 0.35461 0.35917 0.36745 0.37281 0.37768 0.38031 0.38944 0.39610 0.39932 0.40402 0.42204 0.42466 0.43959 0.44009 0.44859 0.45381 0.46280 0.46967 0.48337 0.50279 0.52818 0.55613 0.57354 0.58546 0.60972 0.61308 0.61785 0.64201 0.65567 0.66243 0.67544 0.69720 0.71103 0.73500 0.76729 0.79152 0.81676 0.86742 0.87508 0.89361 0.91551 0.92440 0.93591 0.95688 0.96995 0.99222 0.99979 1.00384 1.03636 1.11744 1.13741 1.17864 1.21043 1.26007 1.30760 1.40367 1.44106 1.47562 1.68990 5.85178 5.87952 5.89074 7.61112 8.87295 22.24355 22.30801 22.51569 22.52877 22.53320 22.54515 22.61802 22.66181 22.66315 22.75700 31.42719 31.47364 41.54282 217.73819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Cl O N N C C C C C C C C C C H H H H H H 0.087860 0.071290 -0.226493 -0.310009 0.044853 0.464909 0.321647 -0.324980 -0.357486 -0.224584 -0.223762 -0.210976 -0.081748 -0.238378 -0.326532 0.292667 0.270871 0.233099 0.232279 0.271288 0.234185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl O N N C C C C C C C C C C 0.087860 0.071290 -0.226493 -0.310009 0.044853 0.464909 0.321647 -0.032313 -0.086615 -0.224584 0.009336 0.021303 -0.081748 -0.004192 -0.055244 0.00000 3.66582983e-01 -1.14156199e+00 1.35851478e-01 2.78096409e+02 2.04507044e+00 1.54413603e+02 2.86873377e-01 7.22703672e+00 6.06067297e+01 -5.4520 -4.9553 -0.0009 -0.0005 0.0009 0.8785 30.6053 37.8814 78.7518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5801 37.8704 78.7513 104.5005 149.4177 171.5823 213.5693 245.5116 254.2056 312.0210 340.6812 373.1865 402.2650 445.7740 480.7560 548.7382 571.6281 597.3573 607.7042 614.2781 672.4730 687.6052 722.4813 766.7148 781.6035 836.9205 854.0183 866.1941 922.2401 973.5641 988.4684 995.4171 1010.5602 1037.6707 1058.5789 1101.9165 1134.5382 1175.4090 1193.4558 1201.6767 1247.6469 1324.9244 1346.4895 1387.8282 1443.7171 1476.8787 1481.8691 1542.0729 1594.1565 1603.6840 1606.9719 3135.7821 3148.7588 3166.1206 3181.5024 3186.9353 3211.6225 4.4139 8.3096 14.8864 6.7200 15.0786 6.9660 12.0343 10.6892 6.9879 6.9090 11.6642 7.5186 2.9156 8.3765 5.8803 5.0906 9.0860 7.5917 6.2418 6.6230 7.4519 1.9946 8.8789 2.1269 4.8641 1.2758 1.3154 9.0042 1.4113 1.3799 5.4158 1.3593 6.7466 2.2746 4.3863 1.8642 3.9135 1.0498 1.1436 4.7899 5.0897 1.3125 1.6207 9.7393 2.3820 2.2055 8.7073 8.9762 6.6687 8.9941 7.2126 1.0857 1.0910 1.0975 1.0927 1.0955 1.0948 0.0024 0.0070 0.0544 0.0432 0.1983 0.1208 0.3234 0.3796 0.2661 0.3963 0.7976 0.6169 0.2780 0.9807 0.8008 0.9031 1.7492 1.5961 1.3581 1.4724 1.9855 0.5556 2.7306 0.7367 1.7507 0.5265 0.5653 3.9804 0.7072 0.7706 3.1177 0.7936 4.0594 1.4430 2.8960 1.3337 2.9679 0.8545 0.9597 4.0752 4.6680 1.3575 1.7312 11.0522 2.9252 2.8343 11.2656 12.5763 9.9850 13.6284 10.9738 6.2903 6.3733 6.4822 6.5168 6.5554 6.6532 0.3127 0.5688 1.3278 0.7742 0.1920 0.2077 4.8652 0.2868 0.2411 1.4117 0.5366 3.4054 0.3644 6.0577 4.0568 5.8734 4.4727 4.0535 10.4741 1.7359 20.0180 47.2894 0.5508 79.6352 34.5503 0.4713 17.7092 113.0563 5.1386 1.5150 0.6610 1.0091 55.3399 14.0926 42.5021 30.4034 13.0279 0.3346 12.1825 50.7274 14.6993 2.4247 0.9281 5.0820 16.1074 63.0260 30.6095 62.9305 18.0748 140.1800 77.3898 0.1532 17.6337 32.9294 0.2161 3.3640 2.8218 35 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.01 -0.05 -0.02 0.01 0.10 -0.03 0.04 0.09 0.01 0.02 0.00 0.00 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