Gaussian 09 GINC-KIMIK2024 CBGUSER 000037722 EM64L-G09RevD.01 6-May-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 161.08950319999997 0 1 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6020.inp" -scrdir="/scratch/" chk=000037722.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 000037722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 10 5 19 12 22 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.34 1.434 0.972 1.361 0.9727 1.4612 1.019 1.0194 1.4911 1.5417 1.0975 1.3948 1.395 1.0956 1.0959 1.3948 1.0864 1.3948 1.0867 1.3948 1.3949 1.0868 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 A35 5 12 7 7 20 2 2 2 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 1 1 8 9 9 12 3 3 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 22 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 107.4366 108.9195 109.7177 109.2241 105.9716 109.0818 109.3149 106.7685 112.2685 110.0982 109.1536 120.0188 119.9822 119.999 111.5826 107.2086 109.0974 111.1814 109.9984 107.6434 120.0008 121.2649 118.7297 119.9999 120.9044 119.0956 119.7483 120.2528 119.9989 119.996 119.2803 120.7237 120.0871 119.9075 120.0054 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 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 D49 D50 19 19 19 22 22 20 20 20 21 21 21 2 2 7 7 13 13 2 2 2 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 18 18 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 13 10 11 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 12 1 12 12 18 12 18 3 11 3 11 3 10 3 10 170.7079 -66.1896 51.7615 -179.9816 -0.0481 -64.7568 57.2007 173.4968 179.4872 -58.5552 57.7408 63.5047 -116.4026 -57.8175 122.2752 -179.6455 0.4473 58.9633 -60.6732 -179.8127 -179.8482 60.5152 -58.6242 -57.4832 -177.1198 63.7408 -179.9127 -0.7032 -0.0054 179.2041 179.908 -0.0691 0.0007 -179.9764 179.9879 0.0047 0.7584 -179.2248 0.0047 -179.9804 179.9823 -0.0028 -0.049 -179.9823 179.9341 0.0007 -179.9389 -0.0054 0.0459 179.9794 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3980 LenP2D= 14009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.68D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00283 0.00546 0.01671 0.02110 0.02146 0.02157 0.02157 0.02159 0.02162 0.02166 0.02170 0.02207 0.02248 0.02662 0.04818 0.05228 0.05931 0.06421 0.08128 0.09044 0.12255 0.15867 0.15937 0.15977 0.16100 0.16206 0.16941 0.18444 0.19689 0.20894 0.22344 0.23230 0.24279 0.24714 0.25002 0.25050 0.27246 0.32799 0.33973 0.34157 0.34430 0.35184 0.35188 0.35286 0.37643 0.39276 0.41000 0.42318 0.42834 0.44546 0.45711 0.46122 0.46435 0.46966 0.48313 0.50314 0.52873 0.53990 0.55073 RFO step: Lambda=-3.21229421D-06. 1 2 3 0.00283540 0.00000571 0.00000000 0.00000472 0.00000225 0.00000225 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 A35 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 D49 D50 2.65596 2.75064 1.90976 2.64873 1.86982 2.80514 1.93463 1.93840 2.87186 2.95923 2.10725 2.67522 2.67417 2.08703 2.09729 2.64413 2.06551 2.66941 2.07197 2.67538 2.67349 2.07437 1.79245 1.92642 2.00595 1.99873 1.95011 1.92775 1.87243 1.91898 1.94929 1.90375 1.89114 2.09803 2.10693 2.07780 1.88339 1.88505 1.99431 1.88919 1.92517 1.88395 2.08623 2.08875 2.10790 2.10842 2.09532 2.07937 2.07970 2.06903 2.13443 2.10172 2.09584 2.08559 2.05797 2.16750 2.05769 -2.65661 -0.52833 1.52471 -3.12416 0.00843 -2.55373 -0.51509 1.58143 1.43671 -2.80783 -0.71131 0.33340 -2.83982 -1.74893 1.36104 2.44436 -0.72886 0.75077 -1.28519 2.94040 2.86554 0.82959 -1.22801 -1.32034 2.92689 0.86929 3.09937 -0.06858 -0.01112 3.10411 -3.09710 0.05794 0.01323 -3.11492 3.13593 0.00201 0.02099 -3.11293 -0.00610 -3.13810 3.12216 -0.00983 0.00433 -3.12883 3.13830 0.00513 -3.13565 -0.00306 -0.00361 3.12899 -0.00041 0.00001 0.00047 -0.00014 -0.00004 -0.00034 -0.00030 -0.00019 -0.00008 0.00063 0.00006 0.00004 0.00016 0.00007 -0.00004 0.00004 0.00006 0.00009 0.00000 0.00012 0.00010 0.00003 -0.00002 0.00013 -0.00003 0.00019 -0.00002 0.00001 0.00025 -0.00005 -0.00020 0.00001 -0.00002 0.00013 -0.00006 -0.00007 0.00053 -0.00016 -0.00017 -0.00006 -0.00022 0.00007 0.00010 -0.00012 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00013 0.00001 -0.00013 -0.00001 -0.00013 0.00012 0.00012 -0.00007 -0.00006 0.00007 0.00007 0.00004 -0.00002 0.00005 0.00009 0.00003 0.00010 -0.00003 -0.00009 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00026 -0.00039 0.00036 0.00006 0.00003 -0.00029 -0.00016 -0.00007 0.00017 0.00034 0.00003 -0.00016 0.00018 0.00012 -0.00005 0.00006 0.00007 -0.00004 0.00001 0.00005 0.00004 0.00004 -0.00014 0.00016 -0.00028 0.00012 -0.00026 0.00005 0.00065 0.00012 -0.00042 -0.00035 -0.00004 0.00017 -0.00010 -0.00006 0.00059 0.00009 -0.00018 0.00018 -0.00068 0.00002 0.00013 -0.00008 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00002 0.00008 -0.00010 -0.00007 0.00006 0.00001 0.00077 0.00070 0.00109 0.00000 0.00009 -0.00022 0.00036 0.00034 0.00034 0.00092 0.00090 -0.00135 -0.00070 -0.00193 -0.00127 -0.00140 -0.00074 0.00019 -0.00034 -0.00009 0.00041 -0.00012 0.00014 -0.00029 -0.00082 -0.00057 0.00050 0.00081 -0.00014 0.00016 -0.00046 -0.00071 0.00019 -0.00006 0.00012 0.00007 -0.00019 -0.00024 -0.00016 -0.00023 0.00008 0.00001 0.00000 -0.00008 0.00005 -0.00004 -0.00001 0.00008 0.00007 0.00015 -0.00051 0.00052 0.00021 -0.00052 -0.00019 -0.00081 -0.00050 -0.00040 -0.00064 0.00106 0.00015 0.00026 0.00001 -0.00001 -0.00002 -0.00005 0.00005 0.00020 -0.00004 0.00012 0.00010 0.00001 0.00077 0.00043 0.00165 0.00234 0.00231 0.00083 0.00002 0.00000 -0.00025 -0.00012 -0.00050 0.00025 -0.00013 -0.00014 0.00074 -0.00078 0.00015 0.00000 0.00001 -0.00015 0.00021 -0.00056 0.00035 -0.00002 0.00006 -0.00004 0.00024 -0.00011 -0.00013 0.00006 -0.00027 0.00021 0.00014 -0.00014 0.00001 0.00010 0.00031 -0.00028 -0.00010 -0.00008 0.00188 0.00185 0.00120 -0.00566 -0.00568 -0.00633 0.00628 0.00582 0.00587 0.00541 0.00673 0.00626 0.00100 0.00153 0.00170 0.00188 0.00241 0.00259 0.00125 0.00178 0.00196 -0.00023 -0.00037 0.00023 0.00009 0.00030 0.00008 -0.00016 -0.00037 -0.00023 -0.00019 -0.00008 -0.00004 0.00004 -0.00026 0.00026 -0.00004 0.00014 0.00012 0.00010 0.00008 -0.00002 0.00000 0.00028 0.00030 -0.00077 0.00014 0.00057 -0.00046 -0.00016 -0.00110 -0.00066 -0.00046 -0.00047 0.00140 0.00018 0.00010 0.00019 0.00011 -0.00007 0.00001 0.00012 0.00016 -0.00002 0.00016 0.00014 0.00005 0.00063 0.00059 0.00136 0.00246 0.00203 0.00088 0.00066 0.00012 -0.00067 -0.00047 -0.00054 0.00043 -0.00022 -0.00020 0.00133 -0.00069 -0.00003 0.00018 -0.00067 -0.00013 0.00034 -0.00064 0.00031 -0.00003 0.00008 -0.00005 0.00024 -0.00003 -0.00021 0.00008 -0.00019 0.00011 0.00007 -0.00008 0.00001 0.00087 0.00101 0.00082 -0.00010 0.00001 0.00166 0.00221 0.00155 -0.00532 -0.00476 -0.00543 0.00493 0.00512 0.00394 0.00413 0.00533 0.00552 0.00118 0.00119 0.00161 0.00229 0.00230 0.00272 0.00096 0.00096 0.00139 0.00027 0.00044 0.00008 0.00026 -0.00016 -0.00063 0.00003 -0.00043 -0.00012 -0.00012 -0.00028 -0.00028 -0.00012 -0.00050 0.00034 -0.00003 0.00014 0.00003 0.00014 0.00004 -0.00003 0.00008 0.00034 0.00045 2.65519 2.75078 1.91033 2.64826 1.86967 2.80404 1.93398 1.93794 2.87139 2.96063 2.10743 2.67533 2.67436 2.08714 2.09721 2.64414 2.06563 2.66958 2.07195 2.67554 2.67364 2.07441 1.79308 1.92701 2.00731 2.00118 1.95214 1.92863 1.87309 1.91911 1.94863 1.90328 1.89061 2.09846 2.10670 2.07760 1.88471 1.88437 1.99428 1.88937 1.92450 1.88382 2.08657 2.08810 2.10821 2.10840 2.09540 2.07932 2.07994 2.06899 2.13422 2.10180 2.09565 2.08570 2.05804 2.16741 2.05770 -2.65574 -0.52732 1.52553 -3.12426 0.00844 -2.55208 -0.51288 1.58297 1.43140 -2.81259 -0.71674 0.33833 -2.83470 -1.74498 1.36517 2.44969 -0.72334 0.75195 -1.28400 2.94201 2.86784 0.83189 -1.22529 -1.31938 2.92785 0.87068 3.09964 -0.06814 -0.01104 3.10437 -3.09726 0.05731 0.01326 -3.11535 3.13581 0.00189 0.02072 -3.11321 -0.00622 -3.13859 3.12251 -0.00986 0.00447 -3.12880 3.13844 0.00517 -3.13568 -0.00298 -0.00326 3.12944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000628 0.000132 0.009658 0.002837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.688693e-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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 10 5 19 12 22 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1.4055 1.4556 1.0106 1.4016 0.9895 1.4844 1.0238 1.0258 1.5197 1.566 1.1151 1.4157 1.4151 1.1044 1.1098 1.3992 1.093 1.4126 1.0964 1.4158 1.4148 1.0977 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A34 A35 5 12 7 7 20 2 2 2 6 6 7 5 5 8 4 4 4 5 5 14 6 6 10 6 6 11 1 1 8 9 9 12 3 3 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 22 20 21 21 6 7 13 7 13 13 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 8 12 12 12 18 18 10 11 11 102.6998 110.3759 114.9324 114.5185 111.733 110.4521 107.2821 109.9495 111.6862 109.0766 108.3546 120.2081 120.7182 119.0493 107.9101 108.0057 114.2656 108.2424 110.3039 107.9423 119.5324 119.6764 120.7737 120.8038 120.0528 119.139 119.1581 118.5466 122.2938 120.4196 120.0828 119.4953 117.9128 124.1885 117.8967 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 19 19 19 22 22 20 20 20 21 21 21 2 2 7 7 13 13 2 2 2 6 6 6 13 13 13 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 1 1 8 8 9 9 18 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 13 10 11 5 14 15 5 14 15 8 9 8 9 8 9 4 14 15 4 14 15 4 14 15 10 16 10 16 11 17 11 17 1 12 1 12 12 18 12 18 3 11 3 11 3 10 3 -152.2127 -30.2709 87.3596 -179.0013 0.483 -146.3182 -29.5125 90.609 82.3177 -160.8766 -40.7551 19.1026 -162.7095 -100.2062 77.9817 140.0516 -41.7606 43.0161 -73.6357 168.4726 164.1836 47.5318 -70.3598 -75.6497 167.6985 49.8068 177.5808 -3.9295 -0.6371 177.8526 -177.4506 3.3199 0.758 -178.4715 179.6755 0.1152 1.2027 -178.3576 -0.3498 -179.7997 178.8867 -0.5632 0.2483 -179.269 179.8112 0.2939 -179.6597 -0.1754 -0.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13093 0.86135 1.02490 0.90817 1.36673 1.17989 1.39641 0.44721 0.35257 0.49303 1.13232 0.85948 0.94358 0.91451 1.05683 1.30609 1.09578 0.28023 0.50122 0.35496 1.13223 0.85949 0.94753 0.88249 1.03861 1.13258 1.31328 0.26533 0.30995 0.51592 1.15938 0.83102 0.84252 0.78716 0.93657 1.18296 0.94545 0.18931 0.51603 0.15150 1.17436 0.81396 0.74234 0.60633 0.90956 0.92576 0.75303 0.12640 0.17973 0.02519 1.17429 0.81396 0.75653 0.34381 0.91070 0.91987 0.80162 -0.19035 -0.38213 0.20180 1.17430 0.81422 0.73456 0.61403 0.79337 0.92779 0.92849 0.04259 0.22022 0.22182 1.17429 0.81400 0.74896 0.55387 0.91347 0.95636 0.78601 0.13285 0.19641 0.24154 1.17435 0.81402 0.75119 0.54922 0.92207 0.94080 0.77299 0.14715 0.18263 0.24047 1.17432 0.81395 0.77444 0.25528 0.92559 0.75210 0.88049 0.00020 0.00654 0.19312 1.17427 0.81409 0.74512 0.51954 0.93404 0.90901 0.81776 0.12688 0.06888 0.27551 1.17432 0.81400 0.77432 0.28185 0.77979 0.96743 0.84105 0.00538 0.00401 0.20203 0.52247 0.25024 0.52234 0.25880 0.51810 0.24522 0.51315 0.21512 0.51963 0.23747 0.51761 0.25600 0.49971 0.15854 0.51236 0.24590 0.50851 0.21680 0.49246 0.14795 1.7881 -2.1072 -1.4436 3.1180 -62.5007 -64.8545 -72.9324 18.0112 0.9419 -1.2935 4.2619 1.9080 -6.1699 18.0112 0.9419 -1.2935 -6.7676 -10.5221 -4.0416 -10.4193 -5.4791 8.5681 -1.4715 5.6724 -0.8421 -12.7598 -2242.6647 -475.7366 -229.8680 291.0378 83.3487 6.4399 5.4525 -8.7629 -2.2752 -430.5069 -394.4641 -127.1621 -26.6371 5.2158 -6.3078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994380 0.000000 2.743548 6.418346 0.000000 6.880973 2.661284 7.883804 0.000000 4.963442 1.455576 5.772107 2.466864 0.000000 3.712892 2.444210 4.253321 3.808511 1.519725 0.000000 5.764014 2.434177 6.486447 1.484415 1.565959 2.553545 0.000000 2.418566 2.777493 3.716484 4.605151 2.545314 1.415667 3.484950 0.000000 4.198017 3.751996 3.763663 4.672149 2.551311 1.415108 3.289313 2.439697 0.000000 1.405475 4.169410 2.413886 5.903116 3.826078 2.432009 4.665602 1.399214 2.792588 0.000000 3.705879 4.888490 2.488911 5.973565 3.852573 2.458719 4.542143 2.826044 1.412593 2.424899 0.000000 2.425172 5.076487 1.401646 6.518500 4.372709 2.853614 5.132455 2.465527 2.453713 1.415750 1.414752 0.000000 5.745922 2.114183 6.254266 2.829875 1.115110 2.158882 2.189853 3.365395 2.733968 4.533105 4.111944 4.867435 0.000000 5.260923 2.775831 6.158355 2.106353 2.180532 2.685369 1.104409 3.235664 3.505632 4.307839 4.530817 4.884702 3.083835 0.000000 6.257249 3.395754 6.519916 2.188453 2.211359 2.898779 1.109836 4.042124 3.139732 5.038417 4.372438 5.208144 2.466145 1.790710 0.000000 2.659000 2.394224 4.585490 4.472892 2.746723 2.175085 3.640282 1.093020 3.430838 2.171979 3.918776 3.454184 3.664869 3.317425 4.435130 0.000000 5.294204 4.136743 4.652572 4.598225 2.764468 2.181460 3.303293 3.436777 1.096440 3.888852 2.169317 3.439824 2.576466 3.774028 2.854463 4.341786 0.000000 4.596050 5.870492 2.750398 6.753280 4.730408 3.451268 5.313752 3.923715 2.180568 3.423608 1.097708 2.176170 4.831418 5.363272 4.950640 5.016365 2.496740 0.000000 5.833748 1.010601 7.282918 1.952058 1.945969 3.219020 2.292103 3.637645 4.457248 5.035700 5.671238 5.930216 2.492330 2.691219 3.320576 3.197063 4.699226 6.618063 0.000000 7.307457 3.398826 8.417292 1.023764 3.336557 4.538792 2.129043 5.180128 5.413976 6.431172 6.636668 7.097448 3.824896 2.315947 2.744506 4.962730 5.390066 7.419429 2.606909 0.000000 7.661720 3.209330 8.490025 1.025759 2.905090 4.334683 2.125896 5.305191 5.032219 6.601215 6.403877 7.104745 2.870815 2.982545 2.462318 5.248913 4.751142 7.091687 2.514399 1.696457 0.000000 3.726472 7.030068 0.989468 8.333536 6.228213 4.726217 6.892166 4.437745 3.953495 3.247889 2.552712 1.977226 6.591375 6.640092 6.773543 5.390486 4.670557 2.392852 7.879191 8.894016 8.866141 0.000000 2.0159282 0.4714484 0.4096807 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3973 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -614.878097986047 -614.914690716933 -0.036592730886 -615.089547040432 -0.174856323499 -615.101091825219 -0.011544784787 -615.107557983302 -0.006466158082 -615.108756401064 -0.001198417762 -615.108785681729 -0.000029280665 -615.108788373786 -0.000002692057 -615.108733553644 0.000054820142 -615.108733665566 -0.000000111922 -615.108733703066 -0.000000037500 -615.108733754799 -0.000000051733 -615.108733757003 -0.000000002204 -615.108733757091 -0.000000000088 -615.108733757098 -0.000000000007 -615.108733757100 -0.000000000002 -615.108733757 16 6.131294636265e+02 -2.839020308989e+03 9.123775218164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03478989e-01 -8.29045574e-01 -5.67971608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024166023 0.041184474 0.000861563 -0.008485206 0.016487189 0.024642074 -0.026678333 0.018766623 -0.001008863 0.012365375 -0.006058032 0.000523687 0.006584149 -0.002364254 -0.018473042 0.010591549 -0.003161958 0.001117131 -0.004258878 -0.001050765 -0.004257737 -0.006092972 0.010627755 0.000107331 -0.001734590 -0.008610426 -0.001049895 0.027080444 -0.026611978 0.000552734 0.009311884 -0.006714594 -0.000232539 0.002762237 -0.009282768 -0.000396610 0.001202543 -0.008473098 -0.008732485 -0.016780470 0.008389767 0.002422486 -0.002393355 -0.003900954 -0.004207632 0.002463306 0.004322404 0.001548712 0.004536168 -0.004072763 0.000556942 -0.005926228 -0.005151144 -0.000797284 0.016560263 -0.003517346 0.007349884 0.004970056 0.002727816 0.010454863 0.008274613 -0.001870115 -0.009411687 -0.010186530 -0.011665834 -0.001569633 0.041184474 0.011342872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.134370765632 -615.134698874542 -0.000328108911 -615.134691384409 0.000007490134 -615.134702692588 -0.000011308180 -615.134705068876 -0.000002376288 -615.134704907875 0.000000161001 -615.134705217743 -0.000000309868 -615.134705244818 -0.000000027075 -615.134705251945 -0.000000007126 -615.134705252146 -0.000000000201 -615.134705252162 -0.000000000015 -615.134705252174 -0.000000000012 -615.134705252 12 6.122558002446e+02 -2.819228922399e+03 9.032902232750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.262093 -18.799162 -18.737922 -14.007851 -9.981924 -9.976496 -9.952610 -9.939443 -9.918819 -9.915956 -9.913387 -9.906416 -1.091114 -0.977514 -0.918446 -0.820498 -0.786543 -0.703648 -0.683751 -0.647044 -0.585965 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22.501391 22.548880 22.573402 22.613631 22.642594 22.690022 22.772647 31.432719 41.513431 41.550223 53.003899 37.167874 29.116881 29.118068 22.050161 15.956493 15.956318 15.959210 15.959003 15.954938 15.954709 15.955066 15.953443 3.659454 2.601251 2.407200 1.904980 1.601277 1.745256 1.750916 1.718135 1.602133 1.640030 1.810815 1.564849 1.396993 1.867232 1.710211 1.493439 1.611976 1.376762 1.455774 1.447872 1.754551 1.823349 1.968002 1.696474 1.787995 2.167729 2.599053 1.534859 2.115154 1.486343 1.745056 2.098686 1.881930 1.519958 1.736304 1.781697 1.314625 2.151983 1.348520 1.718759 1.460732 1.672955 1.421264 1.354084 1.684188 1.774938 1.732508 1.325765 1.673144 1.475878 1.638494 1.644483 1.592012 1.447951 1.751626 1.404720 1.335778 1.798111 1.337746 1.333985 1.390292 1.994644 2.041628 2.318024 2.039239 2.119706 2.016847 1.833368 1.730011 1.617691 1.899486 2.445004 1.714971 2.236770 1.842554 1.918415 1.779853 2.200642 2.361919 2.496780 2.483153 3.009154 2.080147 2.176879 2.517802 2.608510 2.456556 2.608472 2.448351 2.678947 2.916029 2.864567 3.002113 3.163348 3.190566 2.844371 2.954002 2.999516 2.788497 2.854138 3.083761 3.021056 2.876767 3.042184 2.801984 2.653849 2.794443 2.722665 3.085332 3.124623 2.742719 3.044189 2.933142 5.050217 4.935744 6.427987 57.407722 57.412587 57.405097 57.404094 57.392577 57.386527 57.398583 57.383992 80.072990 105.845541 105.848256 135.434722 6.122558002446D+02 PT1340.500S Sat May 6 18:14:54 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 22 F O O N C C C C C C C C H H H H H H H H H H -0.161174 -0.445004 -0.397411 -0.541897 -0.256672 0.649903 -0.471409 -0.517755 -0.494877 0.223988 -0.385107 0.155817 0.227288 0.218856 0.236678 0.271732 0.242895 0.226384 0.341750 0.241743 0.274686 0.359588 0.00000 -9.97650 -9.95261 -9.93944 -9.91882 -9.91596 -9.91339 -9.90642 -1.09111 -0.97751 -0.91845 -0.82050 -0.78654 -0.70365 -0.68375 -0.64704 -0.58596 -0.56326 -0.53143 -0.50172 -0.47988 -0.45290 -0.44738 -0.43085 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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 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 -24.26209 -18.79916 -18.73792 -14.00785 -9.98192 -9.97650 -9.95261 -9.93944 -9.91882 -9.91596 -9.91339 -9.90642 -1.09111 -0.97751 -0.91845 -0.82050 -0.78654 -0.70365 -0.68375 -0.64704 -0.58596 -0.56326 -0.53143 -0.50172 -0.47988 -0.45290 -0.44738 -0.43085 -0.41627 -0.40633 -0.40336 -0.39027 -0.38822 -0.35190 -0.33784 -0.33448 -0.33007 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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 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 20 H 1S 2S 21 H 1S 2S 22 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13099 0.86132 1.02674 0.91717 1.33282 1.21685 1.36524 0.44927 0.40601 0.48588 1.13234 0.85946 0.94187 0.92911 1.11092 1.16201 1.16763 0.33224 0.40587 0.43737 1.13232 0.85942 0.95082 0.89880 1.01853 1.16296 1.26976 0.28250 0.36022 0.47246 1.15929 0.83126 0.82558 0.77569 0.91859 0.99634 1.16608 0.18562 0.23956 0.53754 1.17442 0.81404 0.73937 0.60182 0.88997 0.86049 0.80404 0.09872 0.11371 0.06797 1.17437 0.81399 0.75484 0.40113 0.89748 0.88399 0.81230 -0.17103 -0.17330 0.11328 1.17438 0.81425 0.73405 0.62325 0.77740 0.94353 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6850 -3.5755 -4.5461 6.8579 -54.8546 -66.2591 -74.1221 10.0456 -2.9431 0.0929 10.2240 -1.1805 -9.0435 10.0456 -2.9431 0.0929 61.5214 -9.2787 -26.4717 -1.4862 -39.9792 -56.0132 -10.8650 -0.7594 -16.1796 -11.0945 -1999.8799 -427.4384 -324.2591 120.3647 11.1866 -11.7636 -72.5145 19.6352 -87.1578 -428.8396 -451.5123 -117.6492 -31.8767 22.5639 -0.5422 0 -615.1347053 4.186E-9 2.147E-4 7.6012801,-0.8776602,-6.7236199,7.4686935,-2.1881012,0.0690564 C01 [X(C8H10F1N1O2)] 1.4497934 -1.4067174 -1.7885697 @ 0.000198870 -0.000326471 -0.000142415 -0.000489790 -0.000249889 0.000309785 0.000190575 -0.000099098 -0.000023631 -0.000002062 -0.000206271 -0.000757109 -0.000338140 0.000065797 0.000506428 0.000318556 0.000145343 0.000006665 0.000580682 0.000239784 -0.000100681 -0.000197899 -0.000099970 -0.000116272 0.000007223 -0.000167927 0.000025209 -0.000188343 0.000482888 0.000217466 -0.000017265 -0.000036526 0.000003692 -0.000262033 0.000014502 -0.000031066 -0.000033520 -0.000099977 -0.000061705 0.000008926 0.000073204 -0.000044488 -0.000009433 0.000012093 0.000042871 0.000091690 0.000023270 0.000006179 0.000002966 0.000005005 -0.000020796 -0.000004648 -0.000022055 -0.000032436 0.000416453 0.000150927 -0.000170110 -0.000148764 -0.000165928 0.000215332 -0.000072036 0.000206506 0.000148711 -0.000052009 0.000054792 0.000018370 161.08950319999997 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000037722 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.08950319999997 0 1 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6743.inp" -scrdir="/scratch/" chk=000037722-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 000037722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000841 0.000222 0.076785 0.031126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.687725e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.5482425428 140 328 140 45 45 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 22 22 22 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 0 161.08950319999997 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994379 0.000000 2.743548 6.418345 0.000000 6.880973 2.661284 7.883804 0.000000 4.963443 1.455575 5.772107 2.466864 0.000000 3.712892 2.444210 4.253320 3.808512 1.519725 0.000000 5.764015 2.434177 6.486446 1.484415 1.565959 2.553546 0.000000 2.418566 2.777492 3.716484 4.605150 2.545314 1.415667 3.484950 0.000000 4.198016 3.751995 3.763662 4.672149 2.551311 1.415108 3.289313 2.439696 0.000000 1.405475 4.169409 2.413886 5.903116 3.826078 2.432008 4.665602 1.399214 2.792587 0.000000 3.705879 4.888490 2.488910 5.973566 3.852574 2.458719 4.542143 2.826044 1.412594 2.424899 0.000000 2.425172 5.076486 1.401646 6.518500 4.372709 2.853613 5.132455 2.465527 2.453712 1.415750 1.414751 0.000000 5.745922 2.114182 6.254265 2.829876 1.115110 2.158882 2.189852 3.365395 2.733968 4.533104 4.111945 4.867434 0.000000 5.260924 2.775830 6.158355 2.106352 2.180532 2.685369 1.104410 3.235663 3.505632 4.307838 4.530818 4.884702 3.083835 0.000000 6.257249 3.395754 6.519915 2.188453 2.211359 2.898780 1.109836 4.042123 3.139732 5.038417 4.372438 5.208143 2.466145 1.790710 0.000000 2.659000 2.394224 4.585490 4.472892 2.746723 2.175085 3.640282 1.093020 3.430838 2.171978 3.918776 3.454184 3.664869 3.317425 4.435130 0.000000 5.294204 4.136742 4.652572 4.598225 2.764468 2.181460 3.303293 3.436777 1.096440 3.888852 2.169317 3.439823 2.576466 3.774028 2.854463 4.341786 0.000000 4.596050 5.870491 2.750398 6.753279 4.730408 3.451267 5.313752 3.923714 2.180568 3.423608 1.097707 2.176170 4.831417 5.363272 4.950640 5.016365 2.496740 0.000000 5.833748 1.010601 7.282918 1.952058 1.945968 3.219021 2.292103 3.637645 4.457248 5.035700 5.671239 5.930216 2.492330 2.691218 3.320576 3.197064 4.699225 6.618063 0.000000 7.307457 3.398825 8.417291 1.023763 3.336556 4.538792 2.129043 5.180127 5.413976 6.431171 6.636668 7.097447 3.824896 2.315947 2.744506 4.962730 5.390065 7.419429 2.606908 0.000000 7.661720 3.209329 8.490025 1.025760 2.905089 4.334684 2.125896 5.305190 5.032218 6.601214 6.403878 7.104744 2.870814 2.982545 2.462319 5.248913 4.751141 7.091686 2.514399 1.696457 0.000000 3.726473 7.030068 0.989468 8.333535 6.228214 4.726217 6.892166 4.437746 3.953495 3.247889 2.552711 1.977227 6.591375 6.640092 6.773543 5.390486 4.670557 2.392852 7.879191 8.894015 8.866140 0.000000 C8H10FNO2 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 0 161.08950319999997 AuxInfo=1/0/N:9,11,8,7,6,10,12,5,1,4,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:22FOONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s4s5;s6;s6;s1s8;s9;s3s10s11;s5;s7;s7;s8;s9;s11;s2;s4;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0159285 0.4714485 0.4096808 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= 4278 NPrTT= 22018 LenC2= 3973 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -614.928560015411 -614.956393077216 -0.027833061805 -615.116803905524 -0.160410828307 -615.128383476120 -0.011579570597 -615.133516084227 -0.005132608107 -615.134708295399 -0.001192211171 -615.134748035279 -0.000039739881 -615.134750765992 -0.000002730712 -615.134734042550 0.000016723442 -615.134734090565 -0.000000048015 -615.134734190980 -0.000000100415 -615.134734242095 -0.000000051115 -615.134734245214 -0.000000003118 -615.134734245306 -0.000000000093 -615.134734245312 -0.000000000005 -615.134734245322 -0.000000000010 -615.134734245 16 6.122556333789e+02 -2.819228835721e+03 9.032902255543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.52D+02 9.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 7.25D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.36D-01 7.96D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.27D-04 1.58D-03. 48 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 2.79D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.94D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 8.25D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.604 -3.400 101.241 4.415 3.734 58.133 246.091 1.649 208.938 19.673 12.259 90.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717S Sat May 6 18:18:18 2017 -24.26209 -18.79916 -18.73794 -14.00785 -9.98192 -9.97649 -9.95261 -9.93944 -9.91882 -9.91596 -9.91339 -9.90642 -1.09111 -0.97751 -0.91846 -0.82050 -0.78655 -0.70365 -0.68375 -0.64704 -0.58596 -0.56326 -0.53143 -0.50172 -0.47987 -0.45291 -0.44738 -0.43085 -0.41627 -0.40633 -0.40336 -0.39027 -0.38822 -0.35190 -0.33783 -0.33448 -0.33007 -0.30909 -0.30099 -0.29021 -0.26879 -0.22768 -0.21979 -0.20934 -0.19176 -0.04047 -0.03085 0.01901 0.03713 0.05705 0.08680 0.09433 0.09851 0.10684 0.12361 0.12401 0.14468 0.15521 0.16123 0.16582 0.17316 0.19090 0.19998 0.22317 0.22723 0.25065 0.27042 0.27300 0.29540 0.30243 0.30931 0.31929 0.33803 0.34423 0.34682 0.36347 0.37915 0.38789 0.39463 0.40775 0.40946 0.41437 0.42256 0.43693 0.46796 0.47888 0.48144 0.51055 0.52143 0.54881 0.55136 0.59507 0.61519 0.62372 0.63982 0.64581 0.67978 0.69971 0.71256 0.74686 0.75464 0.80793 0.84769 0.88148 0.90301 0.92254 0.93318 0.94330 0.94612 0.97675 0.98352 0.99805 1.00031 1.02147 1.04989 1.05191 1.10003 1.11351 1.13473 1.15540 1.16580 1.26816 1.29677 1.40356 1.43755 1.71891 1.75096 1.94682 22.26888 22.50139 22.54888 22.57340 22.61363 22.64259 22.69002 22.77265 31.43272 41.51343 41.55021 53.00391 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 22 F O O N C C C C C C C C H H H H H H H H H H -0.192287 -0.478773 -0.407810 -0.635562 -0.164668 0.492701 -0.452477 -0.522510 -0.421902 0.249572 -0.335285 0.115910 0.202397 0.245148 0.217692 0.309906 0.231355 0.221060 0.371338 0.305865 0.290661 0.357669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O N C C C C C C C C -0.192287 -0.107434 -0.050142 -0.039036 0.037729 0.492701 0.010362 -0.212603 -0.190547 0.249572 -0.114225 0.115910 0.00000 -1.47933393e+00 -2.15502442e+00 6.68945912e-01 1.42604301e+02 -3.39964828e+00 1.01241064e+02 4.41483830e+00 3.73421903e+00 5.81331980e+01 -6.3820 -0.0011 0.0001 0.0006 10.0116 11.4649 33.5359 74.3943 105.8249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4869 74.3891 105.8218 163.7031 188.7603 241.1877 277.5596 282.6954 323.4936 327.9329 334.8958 383.2480 444.9779 454.9025 525.3729 555.6907 574.0387 619.5196 699.0340 713.1882 733.2157 773.5974 779.1208 790.6524 868.0568 894.4993 923.1585 932.1972 953.6494 1040.4979 1061.5557 1073.3595 1126.8919 1134.8618 1158.1419 1223.6713 1253.4596 1268.6064 1270.6671 1277.8119 1309.7242 1348.6973 1400.4507 1400.9838 1428.7921 1459.1543 1507.4075 1598.6934 1634.0174 1640.5781 2903.9607 2963.6341 3064.4788 3113.1861 3138.5946 3181.6971 3233.5223 3463.9351 3581.9588 3588.2313 4.7383 4.4060 2.7285 5.5752 5.0240 5.3648 8.0811 1.2689 2.4560 2.6298 1.6886 5.6802 3.6048 3.5060 6.0891 3.2545 5.5152 4.4800 1.2658 3.9205 4.8248 2.9744 1.2359 1.5297 2.9001 1.4334 1.3424 1.5683 3.2470 3.8840 3.1139 2.6999 1.4538 1.6101 1.2125 2.2333 1.3207 2.8238 1.3333 1.2230 1.2119 1.2681 2.9051 2.2482 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