Gaussian 09 GINC-KIMIK2080 CBGUSER 000299286 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.09419999999983 0 1 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7722.inp" -scrdir="/scratch/" chk=000299286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299286 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 13 13 14 14 16 17 12 16 14 26 9 15 15 8 10 18 8 9 11 12 13 14 19 20 16 21 15 17 22 23 24 17 25 1.7084 1.7212 1.8221 1.3504 1.352 1.4591 1.1965 1.3706 1.486 1.0266 1.4771 1.4101 1.416 1.3858 1.421 1.5255 1.1197 1.1189 1.3828 1.0935 1.436 1.3783 1.0918 1.1066 1.109 1.4149 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 9 8 8 10 8 8 9 6 6 7 4 4 7 6 6 6 14 14 19 7 7 16 1 1 8 9 9 17 3 3 3 10 10 23 4 4 5 2 2 11 13 13 16 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 15 10 18 18 9 11 11 7 12 12 7 13 13 14 19 20 19 20 20 16 21 21 8 15 15 17 22 22 10 23 24 23 24 24 5 12 12 11 17 17 16 25 25 99.2199 120.9152 126.2216 118.2562 115.2444 118.6298 123.9094 117.4606 116.3703 126.4402 117.1753 122.9874 114.7573 122.2552 110.2872 109.4463 110.1108 108.6068 110.6944 107.6343 119.9022 120.2945 119.8028 124.1281 111.7133 124.149 119.0906 118.548 122.3613 107.3349 111.0256 110.1249 111.9265 109.9026 106.548 111.1367 116.003 132.8599 119.3818 118.3738 122.2444 119.0438 121.1323 119.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 26 15 15 9 9 10 10 18 18 8 8 8 18 18 18 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 4 4 7 7 6 6 6 19 19 19 20 20 20 7 7 21 21 1 1 8 8 9 9 22 22 2 2 11 11 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 9 9 15 15 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 10 23 24 7 13 5 12 7 12 7 12 14 19 20 14 19 20 6 12 6 12 4 13 4 13 16 21 16 21 1 15 1 15 17 22 17 22 3 23 24 3 23 24 3 23 24 2 17 2 17 4 5 4 5 16 25 16 25 13 25 13 25 169.0724 46.4525 -71.3113 -2.2403 177.8586 -178.4917 1.7318 178.6489 0.0662 -7.7165 173.7009 -172.9789 -53.555 64.5706 13.2193 132.6432 -109.2312 -175.274 3.4443 4.9098 -176.3719 -0.4008 179.493 179.4272 -0.679 -179.6057 0.6408 0.5762 -179.1774 -6.6965 174.5292 174.7309 -4.0434 -179.7452 0.1231 0.3529 -179.7788 -63.714 58.3462 176.5277 176.3541 -61.5858 56.5958 58.3929 -179.547 -61.3654 179.88 -0.1666 -0.3652 179.5882 -177.3697 2.9147 1.5383 -178.1774 0.084 179.9619 -179.779 0.0988 179.7784 -0.101 -0.1754 179.9451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7529 LenP2D= 23844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.42D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00231 0.00435 0.00678 0.00964 0.01457 0.01542 0.01723 0.01806 0.01938 0.01965 0.01993 0.02034 0.02055 0.02095 0.02115 0.02155 0.02228 0.04708 0.05241 0.05386 0.05579 0.05735 0.08968 0.10941 0.12677 0.13685 0.15215 0.15541 0.15932 0.16006 0.16351 0.18843 0.21864 0.22549 0.22594 0.23789 0.24643 0.24770 0.24827 0.24992 0.25009 0.25482 0.25970 0.26522 0.26788 0.28017 0.31614 0.31850 0.32711 0.32952 0.33894 0.34077 0.34412 0.34485 0.34603 0.35815 0.36415 0.37456 0.38313 0.40044 0.40693 0.42837 0.43101 0.43908 0.45985 0.47487 0.49291 0.52165 0.53798 0.80375 1.01667 RFO step: Lambda=-2.18336365D-07. 1 2 3 0.00211340 0.00000221 0.00000000 0.00000219 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.44497 3.44309 3.61982 2.61463 2.62947 2.76088 2.34857 2.59937 2.78578 1.93889 2.80338 2.68810 2.69240 2.64934 2.67066 2.90865 2.08170 2.09186 2.64630 2.06700 2.74845 2.65457 2.06581 2.08180 2.07944 2.67051 2.06562 1.68660 2.12009 2.27971 2.04879 1.95468 2.07659 2.15112 2.05547 2.03062 2.21375 2.03879 2.13519 2.02378 2.12410 1.91111 1.92063 1.94584 1.88901 1.92520 1.87093 2.09205 2.12865 2.06239 2.13130 1.96307 2.18712 2.09383 2.07026 2.11909 1.91774 1.88310 1.88942 1.93222 1.91997 1.92055 2.03186 2.00706 2.24411 2.07483 2.07611 2.13221 2.06845 2.10960 2.10511 2.60112 0.49297 -1.58496 -0.03493 3.12284 -3.13038 -0.00624 2.86621 -0.28373 -0.28029 2.85296 -2.59901 -0.52472 1.54883 0.54728 2.62156 -1.58807 3.13938 0.00527 -0.00663 -3.14074 0.03561 -3.12308 -3.10181 0.02268 3.12316 -0.03428 -0.02280 3.10295 -0.10815 3.10075 3.02507 -0.04922 3.11753 -0.01979 -0.00799 3.13788 -1.00488 1.07339 -3.08335 -3.09863 -1.02037 1.10608 1.14275 -3.06217 -0.93572 -3.14098 0.00881 0.01587 -3.11753 -3.03002 0.09158 0.04989 -3.11170 -0.00676 -3.14146 3.13044 -0.00426 -3.12704 0.00768 0.00636 3.14107 -0.00004 -0.00006 0.00004 0.00002 -0.00003 0.00002 0.00004 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00012 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00017 -0.00006 -0.00011 0.00001 0.00000 -0.00001 -0.00009 0.00010 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00011 -0.00007 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00003 0.00008 -0.00004 0.00020 0.00001 -0.00002 0.00007 -0.00005 0.00018 0.00001 0.00008 0.00013 0.00005 -0.00011 -0.00010 -0.00002 0.00005 0.00000 0.00018 -0.00002 0.00001 0.00003 0.00004 0.00011 0.00002 -0.00030 0.00005 0.00015 0.00009 -0.00027 -0.00005 0.00010 -0.00005 0.00010 -0.00017 0.00007 0.00004 -0.00003 -0.00001 0.00007 0.00014 -0.00002 -0.00006 -0.00012 -0.00002 0.00013 0.00007 -0.00020 0.00006 0.00003 -0.00010 0.00002 -0.00009 0.00007 0.00019 0.00009 -0.00012 0.00014 -0.00008 -0.00022 0.00013 -0.00003 -0.00010 0.00011 0.00006 -0.00016 0.00007 0.00000 -0.00008 0.00066 0.00032 0.00060 -0.00074 -0.00072 0.00096 0.00085 0.00000 0.00004 0.00055 0.00058 -0.00027 -0.00022 -0.00016 -0.00079 -0.00074 -0.00069 0.00083 0.00080 0.00100 0.00097 -0.00012 -0.00015 -0.00028 -0.00031 0.00002 0.00033 0.00019 0.00050 -0.00070 -0.00071 -0.00067 -0.00068 0.00017 0.00007 0.00019 0.00009 0.00013 0.00044 0.00021 -0.00005 0.00027 0.00003 0.00008 0.00039 0.00016 0.00013 0.00005 -0.00017 -0.00026 -0.00014 -0.00026 -0.00013 -0.00025 0.00005 -0.00005 0.00015 0.00005 -0.00026 -0.00015 -0.00017 -0.00006 -0.00012 -0.00016 0.00028 -0.00004 -0.00001 -0.00006 -0.00004 -0.00012 -0.00005 0.00005 -0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00008 -0.00006 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00014 -0.00005 0.00009 0.00016 -0.00025 -0.00005 0.00003 0.00001 0.00007 -0.00007 0.00000 0.00006 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 0.00012 0.00009 -0.00005 0.00001 0.00010 -0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00008 -0.00026 -0.00007 0.00004 0.00015 0.00005 -0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00172 -0.00165 -0.00153 -0.00128 -0.00115 0.00042 0.00173 -0.00189 -0.00179 -0.00012 -0.00003 0.00197 0.00206 0.00192 0.00028 0.00037 0.00023 0.00105 0.00097 0.00076 0.00068 -0.00014 -0.00028 0.00013 0.00000 0.00027 0.00030 -0.00001 0.00001 -0.00097 -0.00052 -0.00088 -0.00043 -0.00011 -0.00010 0.00002 0.00002 0.00041 0.00016 0.00036 0.00043 0.00018 0.00037 0.00037 0.00012 0.00032 0.00000 0.00002 -0.00003 -0.00001 -0.00047 0.00103 -0.00088 0.00062 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00006 -0.00017 -0.00023 0.00025 0.00005 -0.00005 0.00014 -0.00003 -0.00014 0.00002 -0.00001 0.00012 -0.00002 0.00004 0.00015 0.00008 -0.00014 -0.00009 0.00002 0.00003 0.00000 0.00010 -0.00008 0.00000 -0.00002 0.00003 0.00009 0.00002 -0.00016 0.00000 0.00025 0.00026 -0.00051 -0.00010 0.00014 -0.00004 0.00016 -0.00023 0.00007 0.00010 -0.00007 -0.00003 0.00004 0.00009 -0.00008 0.00006 -0.00003 -0.00007 0.00014 0.00017 -0.00031 0.00003 0.00003 -0.00009 0.00003 -0.00012 0.00008 0.00027 -0.00017 -0.00019 0.00018 0.00007 -0.00016 0.00010 -0.00001 -0.00007 0.00013 0.00005 -0.00018 0.00008 0.00003 -0.00011 -0.00106 -0.00133 -0.00093 -0.00202 -0.00187 0.00138 0.00258 -0.00188 -0.00176 0.00043 0.00055 0.00170 0.00184 0.00176 -0.00051 -0.00037 -0.00046 0.00188 0.00177 0.00176 0.00165 -0.00026 -0.00042 -0.00015 -0.00031 0.00029 0.00063 0.00017 0.00051 -0.00167 -0.00123 -0.00155 -0.00111 0.00006 -0.00004 0.00021 0.00011 0.00054 0.00060 0.00056 0.00038 0.00044 0.00040 0.00045 0.00051 0.00047 0.00013 0.00006 -0.00020 -0.00027 -0.00060 0.00078 -0.00100 0.00038 0.00004 -0.00001 0.00013 0.00008 -0.00024 -0.00019 -0.00017 -0.00012 3.44479 3.44286 3.62007 2.61468 2.62942 2.76102 2.34854 2.59924 2.78580 1.93888 2.80350 2.68808 2.69244 2.64948 2.67074 2.90851 2.08161 2.09188 2.64634 2.06700 2.74855 2.65450 2.06582 2.08179 2.07948 2.67060 2.06564 1.68643 2.12008 2.27996 2.04906 1.95417 2.07649 2.15125 2.05543 2.03078 2.21352 2.03886 2.13529 2.02371 2.12407 1.91115 1.92071 1.94576 1.88906 1.92517 1.87085 2.09219 2.12882 2.06208 2.13133 1.96310 2.18703 2.09387 2.07014 2.11917 1.91801 1.88292 1.88923 1.93240 1.92004 1.92039 2.03195 2.00706 2.24404 2.07496 2.07616 2.13204 2.06854 2.10962 2.10501 2.60005 0.49164 -1.58589 -0.03696 3.12097 -3.12900 -0.00366 2.86432 -0.28549 -0.27986 2.85351 -2.59731 -0.52288 1.55059 0.54677 2.62119 -1.58853 3.14126 0.00704 -0.00486 -3.13908 0.03535 -3.12350 -3.10196 0.02237 3.12345 -0.03365 -0.02262 3.10346 -0.10982 3.09951 3.02352 -0.05033 3.11759 -0.01982 -0.00779 3.13799 -1.00434 1.07399 -3.08278 -3.09825 -1.01992 1.10649 1.14320 -3.06166 -0.93525 -3.14085 0.00887 0.01567 -3.11780 -3.03063 0.09235 0.04888 -3.11132 -0.00672 -3.14147 3.13057 -0.00418 -3.12728 0.00749 0.00618 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000032 0.009516 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.158443e-07 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 R23 R24 R25 R26 R27 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 13 13 14 14 16 17 12 16 14 26 9 15 15 8 10 18 8 9 11 12 13 14 19 20 16 21 15 17 22 23 24 17 25 1.823 1.822 1.9155 1.3836 1.3915 1.461 1.2428 1.3755 1.4742 1.026 1.4835 1.4225 1.4248 1.402 1.4133 1.5392 1.1016 1.107 1.4004 1.0938 1.4544 1.4047 1.0932 1.1016 1.1004 1.4132 1.0931 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 9 8 8 10 8 8 9 6 6 7 4 4 7 6 6 6 14 14 19 7 7 16 1 1 8 9 9 17 3 3 3 10 10 23 4 4 5 2 2 11 13 13 16 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 26 15 10 18 18 9 11 11 7 12 12 7 13 13 14 19 20 19 20 20 16 21 21 8 15 15 17 22 22 10 23 24 23 24 24 5 12 12 11 17 17 16 25 25 96.6349 121.472 130.6176 117.3872 111.9948 118.9797 123.2498 117.77 116.3459 126.8384 116.8141 122.3374 115.9538 121.7021 109.4983 110.0438 111.4884 108.2321 110.3057 107.1962 119.8654 121.9626 118.166 122.1146 112.4756 125.3127 119.9678 118.6169 121.4148 109.8786 107.8934 108.2558 110.7083 110.006 110.0395 116.4167 114.9962 128.578 118.879 118.9526 122.1668 118.5136 120.8711 120.6141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 26 26 26 15 15 9 9 10 10 18 18 8 8 8 18 18 18 9 9 11 11 8 8 11 11 8 8 9 9 6 6 7 7 4 4 7 7 6 6 6 19 19 19 20 20 20 7 7 21 21 1 1 8 8 9 9 22 22 2 2 11 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 14 14 14 9 9 15 15 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 10 23 24 7 13 5 12 7 12 7 12 14 19 20 14 19 20 6 12 6 12 4 13 4 13 16 21 16 21 1 15 1 15 17 22 17 22 3 23 24 3 23 24 3 23 24 2 17 2 17 4 5 4 5 16 25 16 25 13 25 13 149.0331 28.2448 -90.8116 -2.0016 178.9255 -179.3574 -0.3572 164.2215 -16.2566 -16.0593 163.4626 -148.912 -30.0643 88.7415 31.3568 150.2045 -90.9896 179.8731 0.3018 -0.3797 -179.9509 2.0406 -178.9392 -177.7205 1.2997 178.9438 -1.9644 -1.3061 177.7857 -6.1964 177.6597 173.3236 -2.8203 178.6215 -1.1337 -0.4578 179.787 -57.5753 61.5006 -176.6628 -177.5385 -58.4626 63.374 65.4746 -175.4495 -53.6129 -179.9648 0.5047 0.9091 -178.6214 -173.6075 5.2471 2.8583 -178.287 -0.3874 -179.9924 179.3607 -0.2443 -179.166 0.4401 0.3642 -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|-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 0 0 0 0 0 281.09419999999983 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.967383 0.000000 5.428154 6.505339 0.000000 3.966078 5.825874 7.159172 0.000000 2.968730 7.870438 7.703659 2.195420 0.000000 3.177115 5.361308 3.081499 4.222609 4.861720 0.000000 4.067128 4.005243 5.118993 2.427384 4.051079 2.420434 0.000000 2.737872 5.237404 4.363260 2.858559 3.641823 1.370558 1.477063 0.000000 4.485627 4.477324 6.491440 1.351989 3.444164 3.700638 1.410098 2.483150 0.000000 2.940695 6.748531 2.702460 5.299669 5.396693 1.485994 3.846794 2.548244 5.023330 0.000000 5.283498 2.685180 4.900954 3.681006 5.457880 2.878121 1.416023 2.553530 2.415582 4.352651 0.000000 1.708437 6.431032 5.319320 2.455280 2.414770 2.460758 2.443766 1.385829 2.786631 3.072953 3.768639 0.000000 5.899627 3.977094 7.482952 2.335874 4.526373 4.897619 2.479215 3.809663 1.421028 6.302509 2.822039 4.205750 0.000000 4.428326 6.967714 1.822073 6.630640 6.897425 2.471257 4.848183 3.793353 6.160969 1.525453 4.962567 4.545203 7.313183 0.000000 2.606922 6.759738 6.691628 1.459148 1.196513 3.777918 2.870615 2.493342 2.446235 4.505863 4.283813 1.435982 3.705846 5.967077 0.000000 6.480084 1.721237 6.114275 4.105409 6.158855 4.258735 2.422693 3.802588 2.756144 5.734519 1.382776 4.863273 2.407356 6.293108 5.065805 0.000000 6.762497 2.698018 7.320874 3.602366 5.790257 5.118194 2.843758 4.319113 2.413239 6.597643 2.449842 5.062341 1.378344 7.367584 4.855385 1.414904 0.000000 4.194403 4.637630 2.682073 4.745931 5.700277 1.026644 2.551609 2.065112 3.954070 2.136221 2.456041 3.353497 4.941050 2.517664 4.558382 3.798594 4.878443 0.000000 2.588061 7.375783 3.703910 5.298393 5.108800 2.137715 4.210081 2.841125 5.220749 1.119711 4.903519 3.008644 6.550637 2.161192 4.356013 6.253818 6.987017 2.929145 0.000000 2.674050 7.314688 2.877946 5.479429 5.329503 2.145563 4.269088 2.917925 5.341974 1.118883 4.883330 3.155128 6.658802 2.187514 4.549866 6.249492 7.041456 2.817500 1.806853 0.000000 5.465350 2.824997 4.005988 4.595380 6.161627 2.578739 2.182416 2.805847 3.416525 3.927561 1.093470 4.168154 3.915131 4.237241 4.965744 2.147265 3.433926 1.816717 4.617662 4.523083 0.000000 6.419963 4.866154 8.508606 2.523333 4.551494 5.837513 3.448811 4.649776 2.166650 7.187178 3.913068 4.789676 1.091839 8.281544 3.982029 3.418043 2.168638 5.968991 7.351367 7.490215 5.006380 0.000000 4.992280 6.675370 2.447691 6.785120 7.229646 2.741592 4.899615 4.029487 6.217075 2.193654 4.862908 4.901867 7.274846 1.106553 6.257701 6.116693 7.230433 2.600678 2.532672 3.121842 4.097737 8.261154 0.000000 4.742868 8.072460 2.437274 7.450889 7.452093 3.432092 5.844971 4.671516 7.106953 2.169944 6.051076 5.209560 8.316173 1.108991 6.633929 7.391516 8.437572 3.608240 2.470577 2.533639 5.345524 9.251905 1.775769 0.000000 7.833139 2.833554 8.256255 4.490553 6.682659 6.183211 3.936196 5.411882 3.417523 7.666652 3.428350 6.129483 2.156772 8.379410 5.825975 2.175829 1.092829 5.882563 8.063187 8.115830 4.317744 2.527802 8.198930 9.461494 0.000000 6.605888 6.910607 1.350356 8.270150 8.899986 4.130908 6.107904 5.464821 7.512641 3.731403 5.688263 6.491175 8.412649 2.435541 7.865670 6.797796 8.101269 3.583316 4.574207 4.073484 4.676189 9.471806 2.622569 2.797832 8.970648 0.000000 0.3463546 0.2717085 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83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71933 -100.71810 -88.10453 -18.81679 -18.75256 -14.05673 -10.02909 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.164103 0.000000 5.825536 6.076526 0.000000 4.085345 5.996188 7.272078 0.000000 3.014194 8.116667 7.991371 2.301025 0.000000 3.229472 5.433501 3.112522 4.260248 4.910898 0.000000 4.176271 4.117433 5.060575 2.465176 4.153878 2.429809 0.000000 2.829526 5.338956 4.450582 2.888440 3.703394 1.375529 1.483483 0.000000 4.618219 4.607297 6.479138 1.391455 3.577507 3.725778 1.422481 2.503794 0.000000 3.108588 6.723688 2.836087 5.386332 5.517719 1.474171 3.852799 2.589487 5.068666 0.000000 5.384445 2.783026 4.656141 3.734382 5.573540 2.875413 1.424755 2.558981 2.437609 4.297181 0.000000 1.822998 6.554623 5.560656 2.458784 2.431916 2.483956 2.458174 1.401968 2.805115 3.191559 3.789462 0.000000 6.025725 4.098352 7.366397 2.377956 4.677547 4.905940 2.476611 3.816666 1.413253 6.314238 2.829715 4.217038 0.000000 4.604853 6.732980 1.915524 6.588507 6.938395 2.461096 4.723498 3.755539 6.059184 1.539190 4.752861 4.594093 7.153639 0.000000 2.732371 6.925097 6.931904 1.460996 1.242809 3.826257 2.915753 2.537348 2.488644 4.636475 4.338323 1.454416 3.744555 6.002049 0.000000 6.607598 1.822004 5.818752 4.174639 6.310162 4.274668 2.444993 3.826685 2.785347 5.695236 1.400363 4.900659 2.421906 6.073329 5.135233 0.000000 6.905117 2.794567 7.093025 3.675606 5.963759 5.137229 2.862482 4.344891 2.440061 6.588311 2.462763 5.100222 1.404740 7.170419 4.925554 1.413171 0.000000 4.218832 4.715938 2.520181 4.773663 5.743143 1.026014 2.559072 2.059902 3.968849 2.087781 2.466716 3.357739 4.940940 2.506003 4.590729 3.821522 4.892773 0.000000 2.643444 7.351302 3.812200 5.286711 5.095706 2.121283 4.153956 2.799637 5.192699 1.101588 4.816813 3.006826 6.503710 2.154894 4.367052 6.188313 6.939301 2.946926 0.000000 3.031385 7.377986 3.065805 5.822349 5.725659 2.143385 4.454062 3.131349 5.608888 1.106967 4.956780 3.515555 6.884374 2.185644 4.951760 6.346390 7.209529 2.669313 1.777612 0.000000 5.575343 2.867028 3.687700 4.658538 6.279212 2.597873 2.208229 2.834692 3.448197 3.858810 1.093808 4.213310 3.922212 4.017367 5.038124 2.145569 3.433792 1.871132 4.534329 4.534269 0.000000 6.559989 4.977932 8.427202 2.562522 4.720051 5.854257 3.451678 4.665162 2.161534 7.221912 3.922438 4.808636 1.093181 8.140661 4.023117 3.427405 2.183844 5.971736 7.323283 7.758993 5.015163 0.000000 5.021756 6.382607 2.485875 6.525002 7.038982 2.736171 4.629622 3.861371 5.926940 2.186759 4.554420 4.766338 6.930594 1.101644 6.070156 5.787875 6.882259 2.736191 2.489381 3.101937 3.831968 7.915254 0.000000 4.976819 7.806625 2.490120 7.466534 7.561441 3.415568 5.749270 4.665222 7.048370 2.176896 5.847752 5.315034 8.192906 1.100394 6.736304 7.173320 8.257935 3.557689 2.510606 2.482420 5.113723 9.156281 1.804239 0.000000 7.974678 2.925779 7.996390 4.554567 6.855092 6.205127 3.955484 5.437943 3.437102 7.654679 3.448710 6.164403 2.178040 8.171472 5.888827 2.182926 1.093078 5.902795 8.016272 8.278096 4.323253 2.535414 7.843328 9.265496 0.000000 6.830553 5.936042 1.383605 7.939285 8.831218 3.956225 5.622218 5.223483 7.031313 3.761527 4.983605 6.418619 7.776708 2.489185 7.731185 5.984035 7.331781 3.291110 4.566504 4.236707 3.928142 8.857592 2.505217 2.979666 8.148091 0.000000 0.3292282 0.2748193 0.1517385 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= 200 202 202 202 202 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7517 LenP2D= 23710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1946.59807473670 -1946.51405953952 0.084015197179 -1946.73238394943 -0.218324409907 -1946.79122798302 -0.058844033590 -1946.85910613337 -0.067878150348 -1946.86634483929 -0.007238705919 -1946.86709002292 -0.000745183632 -1946.86720068983 -0.000110666916 -1946.86723167355 -0.000030983715 -1946.86711373483 0.000117938720 -1946.86711111034 0.000002624486 -1946.86711439469 -0.000003284345 -1946.86711428642 0.000000108270 -1946.86711443099 -0.000000144571 -1946.86711443387 -0.000000002882 -1946.86711443428 -0.000000000412 -1946.86711443430 -0.000000000015 -1946.86711443437 -0.000000000070 -1946.86711443 18 1.941320386595e+03 -7.612555483486e+03 2.217468796233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37281591e-01 -2.46213242e+00 7.44745990e-01 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 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.052021027 0.025693885 -0.003226440 0.014795439 -0.045667453 -0.000420533 0.010145463 -0.007932350 -0.028692202 -0.001737276 0.007068043 0.000781850 -0.025331446 0.077304869 -0.002044972 -0.009043357 -0.000679934 0.000015766 -0.003330392 0.001620008 0.000188782 0.010555492 -0.014214085 0.002409715 0.018577508 -0.011564360 -0.000730304 -0.001223959 0.008210475 0.005296439 -0.014221562 0.002805484 0.001226225 0.032933516 -0.007400838 0.000784311 -0.009143446 0.011498104 0.000177375 -0.012291976 0.008367362 0.021303433 0.029518274 -0.050206127 0.001110122 -0.000390922 0.026650517 -0.000277929 0.007334982 -0.011928457 -0.000041690 -0.003158464 0.004294966 -0.001174370 0.001444339 -0.007754466 -0.007931283 0.001034897 -0.004777601 0.008053989 0.003122988 -0.003058811 -0.000209829 -0.000049061 0.000802934 -0.000021393 0.002654226 0.001906155 -0.001709209 0.004072061 0.002525083 -0.002007173 0.000569431 -0.000542209 -0.000014012 -0.004815724 -0.013021193 0.007153330 0.077304869 0.016574766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1946.89205988826 -1946.89209902725 -0.000039138981 -1946.89209815171 0.000000875536 -1946.89209933706 -0.000001185352 -1946.89209949275 -0.000000155688 -1946.89209951506 -0.000000022309 -1946.89209951595 -0.000000000888 -1946.89209951620 -0.000000000250 -1946.89209951618 0.000000000017 -1946.89209951620 -0.000000000020 -1946.89209952 10 1.940277366466e+03 -7.565328079546e+03 2.194406650768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.720396 -100.716409 -88.113664 -18.828002 -18.757143 -14.056519 -10.037954 -10.007061 -10.001391 -9.989093 -9.979642 -9.971762 -9.966227 -9.964064 -9.950707 -9.946255 -9.939957 -9.199380 -9.195320 -7.715552 -7.025260 -7.021568 -7.011299 -7.011050 -7.007128 -7.006697 -5.738712 -5.734021 -5.724291 -1.021820 -0.951636 -0.904173 -0.833835 -0.805549 -0.786874 -0.765879 -0.736316 -0.702553 -0.694225 -0.678399 -0.613134 -0.601712 -0.592481 -0.573577 -0.539794 -0.504474 -0.490462 -0.472983 -0.459942 -0.443011 -0.439047 -0.428362 -0.419998 -0.411808 -0.397205 -0.389512 -0.379175 -0.374400 -0.371237 -0.364681 -0.359816 -0.348228 -0.332160 -0.321650 -0.317287 -0.295737 -0.286763 -0.281457 -0.275938 -0.259137 -0.239968 -0.234581 -0.225732 -0.206310 -0.104310 -0.065012 -0.050004 -0.042350 -0.034758 -0.027636 -0.014564 0.023733 0.044860 0.056604 0.078285 0.087558 0.092350 0.095928 0.114270 0.123986 0.137804 0.142394 0.147859 0.158803 0.164773 0.179670 0.189375 0.198774 0.207627 0.220211 0.224030 0.234404 0.238972 0.252695 0.257026 0.267816 0.272518 0.275432 0.293039 0.299454 0.311246 0.320847 0.329661 0.332895 0.335655 0.342957 0.357759 0.365320 0.373605 0.379287 0.386374 0.394348 0.400452 0.405476 0.413403 0.419439 0.449527 0.464784 0.475985 0.485053 0.492669 0.496033 0.501354 0.517583 0.530846 0.552647 0.555394 0.580771 0.589792 0.598751 0.603144 0.620499 0.635586 0.643152 0.674317 0.676994 0.689111 0.707760 0.731817 0.747812 0.767986 0.788148 0.789614 0.817119 0.845114 0.847903 0.855496 0.861834 0.887105 0.916195 0.922884 0.931475 0.944767 0.955831 0.978127 1.002296 1.031938 1.042319 1.065795 1.077696 1.096219 1.120132 1.127481 1.153709 1.185356 1.202322 1.220739 1.254529 1.304715 1.409764 1.449384 1.676027 1.742124 5.095905 5.104283 5.145920 5.858488 5.876822 5.890472 5.894528 5.901316 5.956985 7.302822 8.795249 8.852731 22.213250 22.428326 22.474781 22.512961 22.526420 22.566226 22.581829 22.633534 22.665080 22.694927 22.751985 31.497238 41.511605 41.557296 191.528485 217.697208 217.761023 137.016882 137.016844 121.096249 29.114585 29.116670 22.045652 15.956582 15.956232 15.954368 15.956012 15.955142 15.958797 15.957432 15.952881 15.953623 15.954830 15.954071 21.398147 21.398289 18.391304 20.479000 20.478760 20.497729 20.497623 20.497851 20.497941 17.451761 17.459240 17.472811 2.496127 2.719340 1.843429 1.854395 2.316807 2.378724 1.913507 1.857660 1.983194 2.176420 1.952866 1.813342 1.856801 1.601415 1.674293 1.468231 1.554634 1.702368 1.362861 1.355236 1.626163 1.344086 1.307568 1.648481 1.486900 1.685946 1.313689 2.174559 1.270202 1.593324 1.695713 2.013373 1.505180 1.662798 2.183857 1.776618 2.068811 2.395496 2.141993 2.441818 1.330395 1.862059 2.460607 1.923902 1.906190 1.723192 1.717331 1.840170 2.750950 1.781657 2.690472 1.763157 2.035708 1.710417 2.449024 1.435724 1.578093 1.897688 1.426445 1.382406 1.900786 1.344428 1.376736 1.585374 1.875007 1.586664 1.392126 1.417708 1.699865 1.471960 1.788298 1.400159 1.714783 1.261186 1.573681 1.327050 1.544274 1.689580 1.473105 1.508727 1.776642 1.498378 1.943775 1.959918 1.986577 1.773769 1.544617 1.821571 1.798321 2.048072 2.122637 2.092022 1.902758 2.172962 1.733557 1.824470 2.658286 2.296169 2.571150 1.811315 2.273648 2.043722 1.937746 3.062364 2.535996 2.825079 2.650319 2.687928 2.371081 2.976856 2.540406 2.451987 2.834158 2.874259 2.432478 3.089496 2.918404 3.003803 2.648868 2.732284 2.722441 2.877267 2.617603 2.649686 2.499265 2.579118 2.721355 2.700512 2.753268 2.943497 2.755002 3.004389 2.987753 2.900754 2.924049 2.804081 2.975614 3.082468 2.848948 2.950491 2.853529 2.832582 3.045950 2.988671 2.670920 3.509751 3.253105 3.080111 2.961202 2.775798 3.071393 3.916464 5.222241 5.381578 13.847835 13.881420 13.878793 16.518456 16.516277 16.523363 16.571270 16.578639 16.510940 29.674859 34.861477 34.890103 57.410369 57.406261 57.408338 57.400260 57.408495 57.402310 57.380449 57.402852 57.398936 57.390362 57.382904 80.070827 105.846331 105.840806 495.088377 561.925500 561.991978 1.940277366466D+03 PT3405.200S 2018-04-20T04:49:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S O O N C C C C C C C C C C C H H H H H H H H H 0.039720 -0.001129 -0.001410 -0.235054 -0.152866 -0.424447 0.254594 0.563694 0.159220 -0.297535 -0.238994 -0.521621 -0.327837 -0.787963 0.161674 -0.262447 -0.208272 0.328675 0.257728 0.263059 0.220815 0.275901 0.272898 0.285054 0.261336 0.115205 0.00000 -14.05652 -10.03795 -10.00706 -10.00139 -9.98909 -9.97964 -9.97176 -9.96623 -9.96406 -9.95071 -9.94626 -9.93996 -9.19938 -9.19532 -7.71555 -7.02526 -7.02157 -7.01130 -7.01105 -7.00713 -7.00670 -5.73871 -5.73402 -5.72429 -1.02182 -0.95164 -0.90417 -0.83383 -0.80555 -0.78687 -0.76588 -0.73632 -0.70255 -0.69422 -0.67840 -0.61313 -0.60171 -0.59248 -0.57358 -0.53979 -0.50447 -0.49046 -0.47298 -0.45994 -0.44301 -0.43905 -0.42836 -0.42000 -0.41181 -0.39720 -0.38951 -0.37917 -0.37440 -0.37124 -0.36468 -0.35982 -0.34823 -0.33216 -0.32165 -0.31729 -0.29574 -0.28676 -0.28146 -0.27594 -0.25914 -0.23997 -0.23458 -0.22573 -0.20631 -0.10431 -0.06501 -0.05000 -0.04235 -0.03476 -0.02764 -0.01456 0.02373 0.04486 0.05660 0.07828 0.08756 0.09235 0.09593 0.11427 0.12399 0.13780 0.14239 0.14786 0.15880 0.16477 0.17967 0.18938 0.19877 0.20763 0.22021 0.22403 0.23440 0.23897 0.25269 0.25703 0.26782 0.27252 0.27543 0.29304 0.29945 0.31125 0.32085 0.32966 0.33289 0.33566 0.34296 0.35776 0.36532 0.37360 0.37929 0.38637 0.39435 0.40045 0.40548 0.41340 0.41944 0.44953 0.46478 0.47599 0.48505 0.49267 0.49603 0.50135 0.51758 0.53085 0.55265 0.55539 0.58077 0.58979 0.59875 0.60314 0.62050 0.63559 0.64315 0.67432 0.67699 0.68911 0.70776 0.73182 0.74781 0.76799 0.78815 0.78961 0.81712 0.84511 0.84790 0.85550 0.86183 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-0.01959 0.13291 0.15139 0.16142 -0.83883 0.44488 0.07075 0.38666 -0.85163 0.35067 0.92645 -0.20028 -0.06167 0.67846 0.07510 -0.52512 -0.19778 0.13675 -0.11818 0.08507 0.01136 -0.24501 -0.24350 -0.00549 0.18091 -0.12898 0.06949 0.07060 0.02592 0.04377 -0.02739 0.01068 0.03140 -0.22978 0.16416 0.04633 0.00708 0.10691 -0.00398 0.00454 -0.02842 -0.14099 0.31453 0.00138 0.00486 0.00103 0.00157 0.00194 0.02308 -0.24933 -0.01195 -0.01819 -0.00640 -0.00394 -0.00460 0.00091 0.00184 0.00047 0.02848 0.00054 -0.00117 0.00195 0.00126 -0.00081 -0.00010 0.00103 -0.05017 -0.00243 -0.00386 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22400 0.97492 1.00964 1.09303 0.92631 1.78470 1.80003 1.80252 0.22869 0.22712 0.22781 0.69398 0.89286 0.91523 0.61636 0.87922 0.97085 0.74383 1.22402 0.97468 1.01021 1.08884 0.92959 1.80193 1.78294 1.80260 0.22729 0.22884 0.22784 0.91386 0.67129 0.91586 0.93732 0.58592 0.97982 0.74103 1.22738 0.97711 1.00962 1.06955 0.90336 1.81040 1.79022 1.79544 0.20991 0.21216 0.21162 0.84299 0.59637 0.65967 0.97988 0.41869 0.58731 1.13240 0.85923 0.95411 0.90325 1.11719 1.06178 1.24175 0.29731 0.22127 0.45738 1.13255 0.85911 0.98080 0.85502 1.28961 1.04813 1.03318 0.41668 0.20220 0.36897 1.15906 0.83123 0.81316 0.73968 0.95708 0.99726 1.17138 0.11467 0.18386 0.43707 1.17426 0.81386 0.74621 0.47540 0.88857 0.91474 0.83077 -0.13094 -0.21274 0.24694 1.17439 0.81396 0.76693 0.24893 0.88143 0.90185 0.78454 -0.11746 -0.16584 0.17764 1.17439 0.81382 0.77097 0.34700 0.95893 0.77356 0.81604 -0.04109 0.02404 0.18927 1.17431 0.81430 0.73291 0.61774 0.76966 0.90911 0.95857 0.04280 0.08133 0.21738 1.17431 0.81401 0.74579 0.54755 0.92120 0.92361 0.78881 0.03868 0.06558 0.23837 1.17429 0.81405 0.72152 0.74132 0.75696 0.89471 0.93684 0.06482 0.04936 0.30271 1.17434 0.81408 0.75269 0.54223 0.91788 0.93636 0.77395 0.09883 0.07975 0.23594 1.17435 0.81420 0.71536 0.79658 0.95261 0.81098 0.86578 0.30487 0.11025 0.16934 1.17455 0.81391 0.79553 0.20378 0.79157 0.89014 0.78317 0.16054 0.05804 0.16218 1.17446 0.81395 0.74229 0.69359 0.93961 0.76519 0.83744 0.01003 -0.03492 0.24872 1.17439 0.81408 0.75480 0.54160 0.94599 0.90529 0.76129 0.12001 -0.02324 0.22352 0.48771 0.19248 0.50900 0.22975 0.51052 0.23253 0.51345 0.25297 0.50823 0.21664 0.50882 0.21549 0.50889 0.20803 0.51008 0.22433 0.49378 0.38561 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 23 24 25 26 Cl Cl S O O N C C C C C C C C C C C H H H H H H H H H -0.011105 -0.046683 -0.042712 -0.245678 -0.186251 -0.404441 0.252941 0.533643 0.173074 -0.318108 -0.257912 -0.456596 -0.326044 -0.714317 0.166581 -0.190353 -0.217731 0.319817 0.261242 0.256950 0.233578 0.275126 0.275686 0.283083 0.265594 0.120617 0.00000 -6.94762229e-01 -2.45163563e+00 6.15840396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7659 -6.2314 1.5653 6.6633 -103.5505 -143.2577 -121.2871 9.1005 -6.7912 -6.7872 19.1479 -20.5592 1.4113 9.1005 -6.7912 -6.7872 105.8560 -9.6847 12.2151 11.6330 38.9649 28.4509 26.1198 41.7367 15.2156 18.7804 -4011.1724 -4289.5138 -197.1429 75.0902 -89.5321 175.7598 -169.0914 -2.1687 -85.9269 -1444.2460 -782.4496 -704.2365 -101.3670 -62.1896 22.6273 0 -1946.8920995 5.179E-9 4.503E-5 14.2360072,-15.2852853,1.0492781,6.7659842,-5.0490879,-5.046093 C01 [X(C11H9Cl2N1O2S1)] -0.6947622 -2.4516356 0.6158404 @ 0.000050319 0.000026368 -0.000006183 -0.000002493 0.000069908 0.000005366 0.000013197 -0.000034945 -0.000047364 0.000036327 -0.000038167 0.000064815 -0.000040063 0.000032660 0.000036708 0.000024549 0.000098404 0.000006190 0.000006514 -0.000017673 0.000000416 0.000040635 -0.000085089 -0.000020632 -0.000058322 0.000050254 -0.000006295 -0.000030589 -0.000090929 0.000056051 -0.000000143 0.000070907 0.000005158 -0.000132207 0.000058677 0.000025658 0.000044460 -0.000050030 -0.000006041 0.000021505 0.000078736 0.000002705 0.000038884 -0.000000334 -0.000125210 0.000015615 -0.000160909 -0.000004881 -0.000018197 0.000101271 0.000004827 -0.000023003 -0.000014129 0.000009035 -0.000005088 -0.000032374 -0.000023660 0.000002549 -0.000012193 -0.000001737 0.000017526 -0.000014398 -0.000000867 -0.000010917 0.000018493 0.000000663 -0.000002878 -0.000018762 -0.000001955 -0.000004071 -0.000023031 0.000001935 0.000006542 -0.000000118 0.000004204 0.000009350 -0.000012600 0.000021094 281.09419999999983 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000299286 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9Cl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.09419999999983 0 1 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8501.inp" -scrdir="/scratch/" chk=000299286-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 000299286 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000260 0.000073 0.113059 0.030931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.505919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.7519141552 212 480 212 74 74 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 26 26 26 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 0 0 0 0 281.09419999999983 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.164103 0.000000 5.825536 6.076526 0.000000 4.085344 5.996189 7.272078 0.000000 3.014194 8.116668 7.991372 2.301025 0.000000 3.229471 5.433501 3.112523 4.260248 4.910898 0.000000 4.176271 4.117434 5.060575 2.465176 4.153878 2.429809 0.000000 2.829526 5.338957 4.450582 2.888440 3.703394 1.375529 1.483483 0.000000 4.618219 4.607298 6.479139 1.391455 3.577508 3.725779 1.422482 2.503795 0.000000 3.108588 6.723689 2.836088 5.386332 5.517719 1.474171 3.852799 2.589487 5.068667 0.000000 5.384445 2.783027 4.656141 3.734382 5.573540 2.875413 1.424755 2.558981 2.437610 4.297181 0.000000 1.822997 6.554624 5.560656 2.458784 2.431916 2.483956 2.458174 1.401968 2.805116 3.191559 3.789462 0.000000 6.025724 4.098352 7.366397 2.377956 4.677547 4.905940 2.476611 3.816666 1.413253 6.314238 2.829715 4.217039 0.000000 4.604853 6.732980 1.915524 6.588507 6.938396 2.461096 4.723498 3.755539 6.059184 1.539190 4.752860 4.594093 7.153639 0.000000 2.732372 6.925098 6.931905 1.460995 1.242809 3.826257 2.915753 2.537348 2.488643 4.636476 4.338323 1.454416 3.744555 6.002049 0.000000 6.607597 1.822005 5.818752 4.174639 6.310162 4.274668 2.444993 3.826685 2.785347 5.695236 1.400362 4.900659 2.421905 6.073329 5.135232 0.000000 6.905117 2.794567 7.093025 3.675606 5.963759 5.137230 2.862482 4.344891 2.440061 6.588311 2.462763 5.100223 1.404740 7.170420 4.925554 1.413171 0.000000 4.218832 4.715939 2.520181 4.773663 5.743143 1.026015 2.559072 2.059902 3.968850 2.087781 2.466716 3.357739 4.940941 2.506002 4.590729 3.821522 4.892774 0.000000 2.643444 7.351302 3.812200 5.286712 5.095707 2.121282 4.153956 2.799637 5.192699 1.101587 4.816813 3.006826 6.503710 2.154894 4.367052 6.188312 6.939301 2.946925 0.000000 3.031385 7.377986 3.065805 5.822349 5.725659 2.143385 4.454062 3.131349 5.608888 1.106967 4.956780 3.515556 6.884374 2.185644 4.951761 6.346389 7.209529 2.669313 1.777612 0.000000 5.575343 2.867029 3.687700 4.658538 6.279212 2.597874 2.208229 2.834692 3.448197 3.858810 1.093808 4.213310 3.922212 4.017367 5.038124 2.145569 3.433792 1.871133 4.534329 4.534269 0.000000 6.559988 4.977933 8.427202 2.562522 4.720051 5.854257 3.451678 4.665162 2.161534 7.221912 3.922439 4.808636 1.093181 8.140661 4.023117 3.427405 2.183845 5.971737 7.323282 7.758993 5.015163 0.000000 5.021756 6.382608 2.485875 6.525003 7.038982 2.736171 4.629623 3.861372 5.926941 2.186759 4.554420 4.766338 6.930595 1.101643 6.070157 5.787876 6.882260 2.736191 2.489381 3.101937 3.831969 7.915255 0.000000 4.976819 7.806625 2.490121 7.466534 7.561441 3.415568 5.749270 4.665222 7.048371 2.176897 5.847752 5.315034 8.192906 1.100395 6.736305 7.173320 8.257935 3.557689 2.510606 2.482421 5.113724 9.156281 1.804239 0.000000 7.974678 2.925779 7.996389 4.554567 6.855092 6.205127 3.955485 5.437943 3.437101 7.654679 3.448710 6.164403 2.178040 8.171471 5.888827 2.182926 1.093078 5.902796 8.016272 8.278096 4.323253 2.535415 7.843328 9.265497 0.000000 6.830553 5.936042 1.383604 7.939285 8.831219 3.956226 5.622218 5.223484 7.031314 3.761527 4.983605 6.418619 7.776708 2.489185 7.731186 5.984035 7.331782 3.291110 4.566503 4.236707 3.928143 8.857592 2.505217 2.979666 8.148091 0.000000 C11H9Cl2NO2S 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 0 0 0 0 281.09419999999983 AuxInfo=1/0/N:17,13,10,14,11,16,7,9,12,8,15,2,1,6,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClSOO1NC3C3C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s4s7;s6;s7;s1s8;s9;s3s10;s4s5s12;s2s11;s13s16;s6;s10;s10;s11;s13;s14;s14;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3292282 0.2748193 0.1517385 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= 8778 NPrTT= 43159 LenC2= 7517 LenP2D= 23710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1946.63081220300 -1946.33328142460 0.297530778403 -1946.70489567779 -0.371614253195 -1946.77800870836 -0.073113030563 -1946.86999751448 -0.091988806119 -1946.88921023336 -0.019212718882 -1946.89169877206 -0.002488538701 -1946.89201741817 -0.000318646109 -1946.89210095157 -0.000083533400 -1946.89210330454 -0.000002352977 -1946.89209301847 0.000010286070 -1946.89209293563 0.000000082840 -1946.89209307258 -0.000000136947 -1946.89209337527 -0.000000302685 -1946.89209339907 -0.000000023808 -1946.89209340141 -0.000000002338 -1946.89209340156 -0.000000000146 -1946.89209340160 -0.000000000045 -1946.89209340165 -0.000000000044 -1946.89209340 19 1.940277176527e+03 -7.565327357872e+03 2.194406173788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.26D-14 1.23D-09 XBig12= 6.03D+02 1.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.26D-14 1.23D-09 XBig12= 1.92D+02 3.26D+00. 78 vectors produced by pass 2 Test12= 1.26D-14 1.23D-09 XBig12= 1.08D+00 1.80D-01. 78 vectors produced by pass 3 Test12= 1.26D-14 1.23D-09 XBig12= 2.01D-03 5.85D-03. 69 vectors produced by pass 4 Test12= 1.26D-14 1.23D-09 XBig12= 1.03D-06 9.77D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.23D-09 XBig12= 8.52D-11 7.81D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.23D-09 XBig12= 1.62D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.224 -26.001 217.474 0.957 -1.372 80.176 469.644 -103.573 459.289 2.536 -9.973 130.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1527.500S 2018-04-20T04:55:41.000+02:00 -100.72041 -100.71641 -88.11366 -18.82801 -18.75715 -14.05652 -10.03797 -10.00707 -10.00139 -9.98910 -9.97967 -9.97177 -9.96623 -9.96406 -9.95071 -9.94625 -9.93995 -9.19940 -9.19532 -7.71555 -7.02527 -7.02157 -7.01132 -7.01107 -7.00713 -7.00670 -5.73871 -5.73402 -5.72429 -1.02182 -0.95164 -0.90418 -0.83383 -0.80555 -0.78688 -0.76588 -0.73632 -0.70255 -0.69423 -0.67840 -0.61314 -0.60172 -0.59248 -0.57358 -0.53980 -0.50448 -0.49047 -0.47298 -0.45994 -0.44301 -0.43905 -0.42837 -0.42000 -0.41181 -0.39721 -0.38951 -0.37918 -0.37440 -0.37124 -0.36468 -0.35982 -0.34823 -0.33216 -0.32165 -0.31729 -0.29574 -0.28676 -0.28146 -0.27594 -0.25913 -0.23997 -0.23459 -0.22573 -0.20632 -0.10431 -0.06501 -0.05001 -0.04236 -0.03476 -0.02764 -0.01456 0.02373 0.04486 0.05660 0.07828 0.08755 0.09235 0.09593 0.11427 0.12398 0.13780 0.14239 0.14785 0.15878 0.16478 0.17967 0.18938 0.19875 0.20761 0.22018 0.22402 0.23439 0.23896 0.25268 0.25701 0.26782 0.27250 0.27541 0.29303 0.29945 0.31128 0.32083 0.32967 0.33288 0.33565 0.34295 0.35776 0.36531 0.37360 0.37929 0.38638 0.39435 0.40042 0.40548 0.41338 0.41942 0.44953 0.46478 0.47602 0.48507 0.49267 0.49602 0.50136 0.51755 0.53083 0.55263 0.55538 0.58075 0.58984 0.59875 0.60311 0.62049 0.63557 0.64314 0.67431 0.67699 0.68909 0.70776 0.73178 0.74780 0.76797 0.78815 0.78962 0.81712 0.84512 0.84792 0.85549 0.86184 0.88710 0.91619 0.92287 0.93147 0.94472 0.95584 0.97814 1.00230 1.03194 1.04232 1.06577 1.07767 1.09626 1.12016 1.12747 1.15369 1.18533 1.20230 1.22073 1.25455 1.30470 1.40978 1.44941 1.67599 1.74208 5.09586 5.10427 5.14592 5.85854 5.87685 5.89050 5.89452 5.90131 5.95698 7.30281 8.79523 8.85273 22.21324 22.42832 22.47478 22.51295 22.52642 22.56622 22.58183 22.63353 22.66508 22.69492 22.75199 31.49724 41.51160 41.55729 191.52849 217.69719 217.76102 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 23 24 25 26 Cl Cl S O O N C C C C C C C C C C C H H H H H H H H H -0.011114 -0.046706 -0.042734 -0.245676 -0.186274 -0.404545 0.253011 0.533801 0.173059 -0.318145 -0.257987 -0.456713 -0.325996 -0.714260 0.166668 -0.190406 -0.217710 0.319823 0.261271 0.256959 0.233618 0.275099 0.275671 0.283078 0.265595 0.120612 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 16 17 Cl Cl S O O N C C C C C C C C C C C -0.011114 -0.046706 0.077878 -0.245676 -0.186274 -0.084722 0.253011 0.533801 0.173059 0.200086 -0.024369 -0.456713 -0.050897 -0.155512 0.166668 -0.190406 0.047885 0.00000 -6.23945155e-01 2.44386960e+00 7.14327935e-01 2.41223928e+02 -2.60010306e+01 2.17474483e+02 9.56817706e-01 -1.37216472e+00 8.01757841e+01 0.0007 0.0026 0.0031 2.2902 5.7869 7.6998 23.6125 38.0513 56.8231 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 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|A|A|A|A|A|A|A|A|A|A|A|A 23.5457 38.0372 56.8169 71.9385 78.0975 130.5459 152.0194 161.8360 177.7516 181.9289 247.6177 248.4805 275.0893 286.7543 319.2446 338.6387 343.4799 393.3724 402.9086 441.6487 503.1273 526.9120 569.6947 591.7813 610.1360 617.8596 634.9894 642.0543 678.2413 698.7250 729.7134 806.8506 824.0965 824.8043 838.6101 850.2448 870.6725 896.7460 954.3904 997.7346 1017.1681 1071.5132 1089.1800 1120.2356 1134.0935 1175.0024 1199.8375 1228.0048 1249.4881 1263.8196 1296.0789 1320.5262 1360.4492 1395.4025 1406.1707 1441.4842 1458.7026 1471.6840 1529.2818 1557.3902 1605.6918 1610.6309 1680.6383 2451.1828 2998.3092 3044.2182 3087.7702 3125.9929 3154.1128 3168.7812 3187.3152 3456.3705 10.1410 6.5725 6.6316 4.1733 7.8989 6.1292 8.3200 5.3092 2.4741 2.0522 7.4414 2.3660 9.6822 9.0316 13.4444 6.5539 6.2314 3.7852 6.7623 3.3726 7.9858 3.9559 7.4426 6.0214 2.7479 1.5904 4.8943 6.5226 8.6270 7.4810 4.4048 4.5657 1.4322 1.1443 2.2926 1.5487 9.1407 5.9185 1.3373 2.0881 2.0644 2.8625 2.0366 1.7708 4.5105 1.4413 2.2692 1.4129 3.1708 1.4858 1.1983 1.7986 1.6636 7.5647 3.6251 1.1014 2.5980 1.0824 1.6547 7.2179 9.0818 6.8205 12.7058 1.0387 1.0668 1.0579 1.0962 1.1093 1.0916 1.0889 1.0982 1.0752 0.0033 0.0056 0.0126 0.0127 0.0284 0.0615 0.1133 0.0819 0.0461 0.0400 0.2688 0.0861 0.4317 0.4376 0.8073 0.4428 0.4331 0.3451 0.6468 0.3876 1.1910 0.6471 1.4232 1.2424 0.6027 0.3577 1.1627 1.5842 2.3382 2.1519 1.3819 1.7512 0.5731 0.4587 0.9499 0.6596 4.0826 2.8042 0.7177 1.2247 1.2584 1.9364 1.4235 1.3093 3.4180 1.1725 1.9247 1.2553 2.9166 1.3983 1.1860 1.8479 1.8141 8.6785 4.2232 1.3484 3.2570 1.3813 2.2800 10.3146 13.7957 10.4245 21.1447 3.6771 5.6504 5.7760 6.1578 6.3867 6.3985 6.4423 6.5731 7.5683 0.2898 1.0766 3.5997 2.9433 1.2917 3.5697 0.2404 0.5346 4.8143 14.6163 4.2557 1.7288 0.7815 0.8787 0.4114 1.7550 2.9038 1.9760 0.1010 1.0891 9.2043 8.6383 13.9413 3.6270 17.3392 43.1349 25.6116 6.2051 14.6296 44.0342 13.3867 48.4499 50.5483 1.5986 5.0069 18.9698 196.2346 3.0261 0.4840 15.5609 21.6320 9.9943 20.0680 21.8479 4.1804 18.6077 35.3738 20.2627 24.4200 15.3881 18.1097 16.4515 0.7420 28.3703 12.9890 11.9411 82.8960 36.8555 270.4560 232.5415 95.1826 99.6740 579.9240 15.7217 27.7959 15.2578 7.7473 12.6299 0.7174 0.2024 0.6988 166.6627 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.02 0.25 -0.01 -0.01 0.22 0.07 -0.04 -0.26 -0.01 -0.01 -0.24 -0.01 0.00 -0.15 -0.03 0.01 0.14 -0.01 -0.01 0.01 -0.01 0.00 0.07 -0.01 -0.01 -0.15 -0.02 0.02 0.10 -0.01 -0.01 0.11 -0.01 0.01 0.05 -0.01 -0.01 -0.22 -0.02 0.09 -0.08 -0.01 0.00 -0.10 -0.01 -0.01 0.05 -0.01 -0.01 -0.12 -0.02 0.00 0.10 -0.06 0.09 0.19 0.01 -0.10 0.11 -0.01 -0.01 0.26 -0.01 -0.01 -0.35 -0.06 0.22 -0.10 -0.01 0.08 -0.10 -0.01 -0.01 -0.17 0.11 0.16 -0.39 -0.05 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