Gaussian 09 GINC-KIMIK2020 CBGUSER 000292172 EM64L-G09RevD.01 10-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 226.2537999999999 0 1 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20019.inp" -scrdir="/scratch/" chk=000292172.chk nprocshared=4 mem=7GB #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 000292172 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 12 13 13 14 15 9 10 7 14 11 8 15 22 6 7 16 17 12 18 19 20 21 9 11 13 11 14 23 24 25 15 26 27 28 1.7399 1.7773 1.8251 1.7404 1.2111 1.3882 1.3889 1.0032 1.5358 1.5229 1.1104 1.1114 1.5266 1.1078 1.109 1.1057 1.106 1.4157 1.4631 1.3999 1.5041 1.3341 1.0964 1.0958 1.0963 1.4151 1.072 1.1003 1.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 9 7 8 8 15 6 6 6 7 7 16 5 5 5 12 12 18 2 2 2 5 5 20 4 4 9 1 1 8 1 1 11 3 3 8 6 6 6 23 23 24 9 9 15 2 2 10 4 4 13 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 14 15 22 22 7 16 17 16 17 17 12 18 19 18 19 19 5 20 21 20 21 21 9 11 11 8 13 13 11 14 14 8 10 10 23 24 25 24 25 25 15 26 26 10 27 27 13 28 28 93.182 102.7025 107.9303 124.877 127.1927 112.9355 109.8672 109.3137 110.8986 108.6718 104.8185 111.4222 110.0022 110.2344 109.7856 109.608 105.626 106.6921 110.4217 109.985 111.6034 110.9457 107.2223 107.8884 135.5104 116.6012 111.1658 140.2349 108.5992 111.5377 125.6548 122.8075 127.2459 125.2408 107.5133 111.037 111.8643 111.6806 107.3248 107.2136 107.4761 106.1775 127.7012 126.1214 122.5731 117.684 119.7429 109.4047 122.7336 127.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 10 10 9 9 14 14 14 7 7 15 15 22 22 8 8 22 22 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 11 11 4 4 9 9 1 1 8 8 1 1 14 14 1 1 11 11 9 9 26 26 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 9 9 10 10 7 7 7 14 14 8 8 8 8 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 8 13 11 14 5 20 21 10 27 9 11 9 11 13 28 13 28 12 18 19 12 18 19 12 18 19 2 20 21 2 20 21 2 20 21 23 24 25 23 24 25 23 24 25 1 13 1 13 3 10 3 10 15 26 15 26 3 8 3 8 2 27 2 27 4 28 4 28 0.0134 -179.9961 -0.0175 179.9788 -179.1759 59.3709 -58.7664 179.6683 -0.3788 -0.0002 179.9981 -179.998 0.0002 0.0012 -179.9996 179.999 -0.0018 -176.8241 -54.8333 61.2502 58.7909 -179.2184 -63.1349 -55.7158 66.275 -177.6415 -74.0305 46.6696 166.1786 49.7886 170.4887 -70.0023 164.4978 -74.8021 44.7069 -179.7117 60.4129 -60.1008 58.1723 -61.703 177.7832 -57.4242 -177.2996 62.1867 179.9927 -0.0009 -0.006 -179.9995 -0.0015 179.995 179.9966 -0.0068 -179.989 0.0081 0.0016 179.9986 -179.987 0.0164 0.0166 -179.98 -0.0409 -179.9928 179.9551 0.0031 -0.0017 179.9991 -179.9988 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6472 LenP2D= 20209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00270 0.00339 0.00414 0.00857 0.01153 0.01554 0.01577 0.01763 0.01786 0.01845 0.01868 0.01905 0.02001 0.02347 0.02942 0.03350 0.03546 0.03856 0.04818 0.04843 0.04939 0.05257 0.05515 0.05543 0.08235 0.08758 0.10917 0.12170 0.12431 0.13593 0.15502 0.15863 0.16000 0.16001 0.16001 0.16022 0.16043 0.16694 0.19136 0.21929 0.22048 0.22290 0.22764 0.23534 0.24348 0.25002 0.25192 0.25701 0.26270 0.26890 0.28956 0.29076 0.29785 0.31357 0.31557 0.32347 0.32466 0.32596 0.32762 0.32851 0.33074 0.33185 0.33744 0.34098 0.34128 0.34297 0.35898 0.36567 0.37249 0.38142 0.40792 0.43468 0.46669 0.46963 0.47396 0.59862 0.90810 RFO step: Lambda=-3.18224309D-07. 1 2 3 0.00150202 0.00000308 0.00000000 0.00000118 0.00000072 0.00000072 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 R28 R29 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 A45 A46 A47 A48 A49 A50 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 D63 D64 D65 D66 D67 D68 3.43456 3.50577 3.61342 3.37964 2.41377 2.63341 2.62670 1.92561 2.92272 2.90241 2.09432 2.09709 2.91655 2.09539 2.09273 2.08537 2.08410 2.65889 2.73840 2.68762 2.85417 2.57547 2.08797 2.09093 2.09044 2.67485 2.05515 2.07655 2.05705 1.54377 1.73381 1.89598 2.17345 2.21376 1.99750 1.91690 1.90138 1.91430 1.87326 1.85460 1.95893 1.90426 1.91340 1.91561 1.91356 1.85518 1.91884 1.86970 1.85902 1.94812 1.94676 1.91771 1.87829 2.34780 2.05709 1.97158 2.41330 1.89830 1.98081 2.17622 2.12616 2.23854 2.17312 1.87152 1.94190 1.93994 1.93786 1.88124 1.88038 1.87982 1.84691 2.24372 2.19256 2.20389 2.04346 2.03583 1.90531 2.12249 2.25539 0.00082 -3.14104 -0.00115 3.14029 -3.07632 1.08697 -0.96456 3.12939 -0.01513 -0.00064 -3.14114 -3.14152 0.00116 0.00028 -3.14130 3.14115 -0.00043 -3.09673 -0.96956 1.05549 1.02462 -3.13141 -1.10635 -1.00006 1.12710 -3.13103 -1.14098 0.93132 3.08403 1.02225 3.09455 -1.03592 3.02995 -1.18093 0.97178 3.14042 1.04369 -1.04853 1.01974 -1.07699 3.11397 -1.01188 -3.10861 1.08235 -3.14103 0.00075 -0.00031 3.14147 0.00129 3.13987 -3.13913 -0.00055 3.14128 0.00009 -0.00057 3.14142 3.13989 0.00117 -0.00156 -3.14028 -0.00063 -3.13930 3.14081 0.00213 0.00018 -3.14143 3.14138 -0.00023 0.00005 0.00001 -0.00002 0.00009 0.00006 0.00000 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00008 0.00008 0.00013 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00005 0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 0.00006 -0.00006 0.00004 0.00002 0.00001 0.00003 0.00001 0.00006 -0.00005 0.00006 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00025 -0.00020 -0.00059 0.00016 0.00004 0.00004 0.00004 0.00002 0.00005 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00027 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00009 -0.00004 -0.00004 0.00008 -0.00004 -0.00028 0.00004 0.00034 -0.00009 -0.00002 0.00003 0.00005 -0.00014 -0.00001 -0.00005 0.00009 0.00004 -0.00018 0.00034 0.00053 -0.00046 -0.00010 -0.00007 -0.00004 0.00007 -0.00004 0.00007 -0.00016 0.00008 0.00012 0.00037 -0.00048 0.00012 -0.00006 -0.00007 -0.00006 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00009 0.00002 0.00006 0.00004 -0.00001 -0.00002 0.00008 -0.00012 0.00004 -0.00045 -0.00036 0.00103 0.00072 -0.00248 -0.00202 -0.00238 0.00067 0.00069 0.00020 0.00026 0.00004 0.00010 -0.00004 -0.00009 0.00012 0.00007 -0.00084 -0.00096 -0.00098 -0.00055 -0.00067 -0.00070 -0.00080 -0.00092 -0.00095 -0.00185 -0.00183 -0.00233 -0.00207 -0.00205 -0.00255 -0.00208 -0.00207 -0.00256 -0.00021 -0.00018 -0.00021 -0.00003 -0.00001 -0.00004 -0.00012 -0.00009 -0.00012 -0.00021 -0.00028 -0.00026 -0.00033 -0.00158 0.00094 -0.00152 0.00100 0.00016 0.00003 0.00025 0.00012 0.00110 -0.00131 0.00140 -0.00101 0.00020 0.00018 -0.00014 -0.00015 -0.00013 -0.00008 0.00000 0.00005 -0.00010 0.00008 0.00020 0.00014 -0.00003 -0.00003 -0.00001 0.00003 0.00010 0.00009 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00004 -0.00009 0.00011 0.00015 0.00003 0.00022 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00009 0.00018 -0.00001 -0.00002 0.00003 0.00009 -0.00003 -0.00007 -0.00012 0.00007 0.00006 -0.00003 0.00009 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00006 -0.00004 0.00011 0.00000 -0.00006 0.00011 -0.00006 -0.00005 0.00015 -0.00005 -0.00011 0.00007 -0.00021 0.00015 0.00013 -0.00006 -0.00007 0.00005 -0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00008 -0.00008 0.00012 -0.00003 -0.00003 0.00006 -0.00003 0.00052 0.00079 -0.00066 -0.00048 0.00009 -0.00002 0.00009 0.00017 -0.00010 0.00105 0.00033 0.00055 -0.00017 -0.00066 -0.00047 -0.00015 0.00005 0.00043 0.00045 0.00050 0.00054 0.00056 0.00062 0.00053 0.00054 0.00060 0.00081 0.00082 0.00083 0.00074 0.00076 0.00076 0.00079 0.00081 0.00081 0.00036 0.00031 0.00037 0.00028 0.00023 0.00030 0.00031 0.00027 0.00033 -0.00085 -0.00104 -0.00028 -0.00047 0.00030 0.00055 -0.00047 -0.00022 0.00037 0.00009 0.00063 0.00035 0.00086 0.00062 0.00068 0.00044 -0.00020 0.00006 -0.00001 0.00026 0.00002 -0.00020 0.00028 0.00007 0.00015 -0.00011 -0.00039 0.00030 0.00001 0.00001 0.00003 0.00005 0.00015 0.00014 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00008 0.00009 0.00015 0.00030 0.00019 0.00001 0.00004 0.00004 0.00000 0.00004 0.00000 0.00002 -0.00018 0.00013 -0.00005 0.00006 -0.00001 -0.00019 0.00001 0.00027 -0.00020 0.00005 0.00009 0.00002 -0.00005 0.00000 -0.00006 0.00005 0.00005 -0.00014 0.00028 0.00050 -0.00035 -0.00010 -0.00012 0.00007 0.00002 -0.00009 0.00022 -0.00020 -0.00002 0.00018 0.00015 -0.00034 0.00025 -0.00011 -0.00014 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00011 -0.00006 0.00005 -0.00006 0.00001 0.00007 0.00043 0.00037 0.00024 -0.00239 -0.00204 -0.00229 0.00084 0.00058 0.00125 0.00059 0.00059 -0.00007 -0.00071 -0.00056 -0.00003 0.00012 -0.00040 -0.00051 -0.00048 -0.00001 -0.00011 -0.00008 -0.00027 -0.00038 -0.00035 -0.00104 -0.00101 -0.00150 -0.00132 -0.00129 -0.00178 -0.00129 -0.00126 -0.00175 0.00015 0.00013 0.00016 0.00025 0.00023 0.00025 0.00020 0.00018 0.00020 -0.00107 -0.00132 -0.00054 -0.00079 -0.00129 0.00149 -0.00199 0.00078 0.00053 0.00012 0.00088 0.00047 0.00195 -0.00069 0.00208 -0.00056 -0.00001 0.00025 -0.00015 0.00010 -0.00011 -0.00028 0.00028 0.00011 3.43471 3.50565 3.61303 3.37993 2.41378 2.63342 2.62673 1.92566 2.92287 2.90255 2.09433 2.09702 2.91660 2.09538 2.09273 2.08538 2.08409 2.65881 2.73849 2.68777 2.85448 2.57566 2.08797 2.09096 2.09048 2.67486 2.05519 2.07655 2.05707 1.54359 1.73394 1.89592 2.17352 2.21375 1.99731 1.91691 1.90165 1.91410 1.87331 1.85469 1.95895 1.90421 1.91340 1.91554 1.91361 1.85523 1.91870 1.86998 1.85952 1.94777 1.94666 1.91758 1.87836 2.34782 2.05700 1.97181 2.41310 1.89827 1.98100 2.17637 2.12582 2.23880 2.17301 1.87138 1.94188 1.93995 1.93783 1.88126 1.88040 1.87981 1.84686 2.24378 2.19254 2.20384 2.04357 2.03577 1.90536 2.12243 2.25540 0.00090 -3.14060 -0.00078 3.14053 -3.07871 1.08493 -0.96685 3.13022 -0.01455 0.00061 -3.14055 -3.14094 0.00109 -0.00042 3.14133 3.14112 -0.00031 -3.09713 -0.97007 1.05501 1.02461 -3.13152 -1.10644 -1.00034 1.12672 -3.13138 -1.14202 0.93031 3.08253 1.02093 3.09326 -1.03770 3.02866 -1.18219 0.97003 3.14057 1.04382 -1.04838 1.01999 -1.07676 3.11423 -1.01168 -3.10843 1.08256 3.14109 -0.00057 -0.00085 3.14068 0.00000 3.14136 -3.14112 0.00023 -3.14138 0.00022 0.00030 -3.14129 -3.14134 0.00048 0.00052 -3.14084 -0.00063 -3.13906 3.14066 0.00223 0.00007 3.14148 -3.14152 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000028 0.008137 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.560929e-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 R28 R29 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 12 13 13 14 15 9 10 7 14 11 8 15 22 6 7 16 17 12 18 19 20 21 9 11 13 11 14 23 24 25 15 26 27 28 1.8175 1.8552 1.9121 1.7884 1.2773 1.3935 1.39 1.019 1.5466 1.5359 1.1083 1.1097 1.5434 1.1088 1.1074 1.1035 1.1029 1.407 1.4491 1.4222 1.5104 1.3629 1.1049 1.1065 1.1062 1.4155 1.0875 1.0989 1.0885 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 A45 A46 A47 A48 A49 A50 9 7 8 8 15 6 6 6 7 7 16 5 5 5 12 12 18 2 2 2 5 5 20 4 4 9 1 1 8 1 1 11 3 3 8 6 6 6 23 23 24 9 9 15 2 2 10 4 4 13 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 14 15 22 22 7 16 17 16 17 17 12 18 19 18 19 19 5 20 21 20 21 21 9 11 11 8 13 13 11 14 14 8 10 10 23 24 25 24 25 25 15 26 26 10 27 27 13 28 28 88.4515 99.3401 108.6315 124.5296 126.8389 114.4483 109.8301 108.941 109.6813 107.3299 106.2609 112.2383 109.106 109.6299 109.7562 109.6387 106.2939 109.9414 107.1258 106.5142 111.6192 111.5413 109.8765 107.6181 134.5193 117.8626 112.9635 138.2721 108.7644 113.4922 124.6881 121.8197 128.2591 124.5105 107.2302 111.2624 111.1506 111.0311 107.7873 107.7376 107.7057 105.8199 128.5559 125.6242 126.2736 117.0819 116.6444 109.1661 121.6098 129.2241 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D63 D64 D65 D66 D67 10 10 9 9 14 14 14 7 7 15 15 22 22 8 8 22 22 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 11 11 4 4 9 9 1 1 8 8 1 1 14 14 1 1 11 11 9 9 26 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 9 9 10 10 7 7 7 14 14 8 8 8 8 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 8 13 11 14 5 20 21 10 27 9 11 9 11 13 28 13 28 12 18 19 12 18 19 12 18 19 2 20 21 2 20 21 2 20 21 23 24 25 23 24 25 23 24 25 1 13 1 13 3 10 3 10 15 26 15 26 3 8 3 8 2 27 2 27 4 28 4 0.0472 -179.9682 -0.066 179.9254 -176.2602 62.279 -55.2651 179.3006 -0.867 -0.0365 -179.9742 -179.9961 0.0662 0.0161 180.017 179.9745 -0.0246 -177.4294 -55.5519 60.475 58.7062 -179.4163 -63.3895 -57.2993 64.5782 -179.3949 -65.3734 53.3607 176.7021 58.5706 177.3047 -59.3539 173.6034 -67.6625 55.6789 179.9331 59.7992 -60.0764 58.4271 -61.7068 178.4176 -57.9764 -178.1102 62.0141 180.0324 0.0432 -0.0179 179.9929 0.0738 179.9012 -179.859 -0.0316 -180.0179 0.0054 -0.0329 -180.0096 -180.0976 0.0669 -0.0893 -179.9248 -0.0358 -179.8689 179.9549 0.1218 0.0104 180.0095 -180.012 -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 = 0.0001|-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 = 0.0001|-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 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 0 0 226.2537999999999 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307124 0.000000 3.890337 4.667774 0.000000 3.842802 6.459628 3.186364 0.000000 5.963476 2.692023 6.891904 9.086949 0.000000 6.278934 3.270363 7.539517 9.542540 1.535753 0.000000 5.058951 1.825135 5.420100 7.804319 1.522887 2.549616 0.000000 2.609626 5.071901 2.398342 1.388183 7.706830 8.170821 6.448628 0.000000 1.739862 4.869761 3.602963 2.266863 7.560979 7.908995 6.500035 1.415727 0.000000 1.777265 2.703468 2.414773 3.773527 5.314136 5.837754 4.076350 2.393203 2.555204 0.000000 2.717308 4.120792 1.211051 2.639210 6.611534 7.174915 5.245762 1.463080 2.449464 1.504112 0.000000 7.518365 4.613114 9.033958 10.949340 2.530142 1.526598 3.896865 9.572587 9.203897 7.248566 8.631252 0.000000 2.954843 6.212451 4.681662 2.288618 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5.304250 7.865626 2.186671 2.730341 1.105653 6.553296 6.742951 4.272121 5.278522 4.161554 8.128922 2.981670 8.714870 3.105972 2.612048 2.487956 3.041611 0.000000 5.410784 2.436004 5.290745 7.849111 2.178670 3.498336 1.105986 6.537128 6.726638 4.257590 5.263517 4.691533 8.112129 2.969707 8.697817 2.601245 2.408551 3.718367 3.873179 1.780390 0.000000 4.715884 7.064069 3.179485 1.003225 9.616215 10.120238 8.257365 2.127488 3.233334 4.362847 3.012372 11.566417 3.260752 5.500253 2.149482 9.751412 10.393517 10.157910 9.548631 8.241492 8.225379 0.000000 7.953910 5.270898 9.605521 11.396381 3.489001 2.175866 4.715780 10.042282 9.618126 7.791394 9.166271 1.096441 10.796345 6.825005 11.812059 3.778137 3.753908 2.505287 2.498458 4.826384 5.606244 12.033661 0.000000 8.348917 5.265446 9.534900 11.662392 2.805407 2.185654 4.209091 10.282331 10.013819 7.916001 9.244342 1.095752 11.286046 6.774997 12.217395 3.142469 2.555936 2.539710 3.093446 4.411587 4.834923 12.225231 1.765899 0.000000 7.453045 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74101 1.22739 0.97754 1.00630 1.08448 0.84919 1.79208 1.79564 1.81013 0.21117 0.21070 0.20876 0.62824 0.67305 0.85388 0.34043 0.47205 0.88411 0.74103 1.22738 0.97726 1.00806 1.08326 0.83850 1.78999 1.79816 1.80898 0.21143 0.21058 0.20920 0.60192 0.70222 0.83519 0.27425 0.53675 0.86940 1.13241 0.85927 0.96971 0.83682 1.31887 1.07737 1.02039 0.43824 0.20178 0.35493 1.15913 0.83115 0.83357 0.70529 0.98896 1.01265 1.12543 0.12915 0.14991 0.42686 1.17428 0.81425 0.72242 0.61845 0.86802 0.89865 0.89825 0.09607 0.15566 0.13103 1.17428 0.81432 0.72552 0.59502 0.88565 0.89974 0.87744 0.08881 0.14081 0.12979 1.17428 0.81418 0.71980 0.77701 0.84041 0.87589 0.95493 0.08176 0.14325 0.30891 1.17422 0.81406 0.74683 0.32584 0.81897 0.91721 0.89041 0.02643 -0.06710 0.22146 1.17424 0.81399 0.74712 0.59276 0.89270 0.92435 0.83799 -0.06157 0.01840 0.27263 1.17430 0.81382 0.74081 0.58434 0.94271 0.83445 0.85746 -0.11457 -0.11943 0.26639 1.17445 0.81382 0.78700 0.21736 0.91276 0.87875 0.75343 0.13493 0.06366 0.16186 1.17422 0.81436 0.72630 0.67520 0.88280 0.91486 0.92307 0.14776 0.20620 0.22796 1.17427 0.81423 0.74443 0.51686 0.87258 0.94819 0.83530 -0.03701 0.17376 0.24672 1.17430 0.81401 0.74294 0.77050 0.90967 0.94446 0.79305 -0.00918 0.17997 0.24591 1.17439 0.81424 0.76198 0.45487 0.95706 0.80310 0.82499 0.15876 0.04269 0.24134 0.50944 0.26845 0.51131 0.27458 0.51403 0.28964 0.51205 0.26642 0.50914 0.22360 0.51038 0.20766 0.49548 0.17864 0.51444 0.26164 0.51480 0.27483 0.51427 0.26989 0.51855 0.21497 0.49982 0.20944 0.51699 0.21871 -0.3808 -0.0896 -0.0716 0.3977 -66.9204 -106.8642 -107.1840 -7.0204 -1.5650 0.6174 26.7358 -13.2080 -13.5278 -7.0204 -1.5650 0.6174 181.3681 4.3026 -17.6904 25.3008 29.4188 -14.0682 19.2749 14.1417 1.1927 -4.2877 -6559.7979 -923.4270 -221.2828 31.4943 -76.4423 -48.1285 25.7557 0.4485 22.1924 -1336.6178 -1345.8349 -188.2957 -7.1028 10.3387 25.4884 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 0 0 226.2537999999999 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477788 0.000000 4.052920 4.741939 0.000000 3.930740 6.578772 3.217126 0.000000 6.301960 2.831696 6.869731 9.233444 0.000000 6.591436 3.332053 7.624651 9.766612 1.546636 0.000000 5.267757 1.912141 5.349425 7.838126 1.535889 2.591777 0.000000 2.697849 5.187687 2.454321 1.393539 7.866062 8.390870 6.498475 0.000000 1.817492 5.041058 3.666685 2.260217 7.854999 8.231749 6.648580 1.407023 0.000000 1.855171 2.817812 2.469560 3.767283 5.491191 6.039585 4.165663 2.382793 2.561777 0.000000 2.820769 4.216388 1.277310 2.621756 6.704818 7.337962 5.261433 1.449099 2.446505 1.510364 0.000000 7.918429 4.725695 9.134868 11.242995 2.565321 1.543371 3.954674 9.858551 9.622716 7.500871 8.834497 0.000000 3.030558 6.415619 4.753431 2.286378 9.240870 9.566766 8.063113 2.299969 1.422226 3.980992 3.655895 10.928137 0.000000 2.859537 1.788426 2.954496 5.030174 4.209038 4.870858 2.822189 3.678086 3.910735 1.362882 2.511827 6.348313 5.332757 0.000000 4.077646 7.208307 4.509918 1.389991 9.978883 10.405407 8.676590 2.260906 2.263604 4.511578 3.696968 11.831988 1.415472 5.860594 0.000000 6.290889 2.987298 7.217661 9.398173 1.108266 2.187072 2.175718 8.024647 7.903957 5.670167 6.949402 2.804291 9.253114 4.481381 10.063209 0.000000 7.274508 3.805420 7.386350 9.973496 1.109731 2.176654 2.146128 8.636299 8.748211 6.298025 7.387997 2.779786 10.152891 4.961988 10.807593 1.774405 0.000000 6.857622 3.703009 7.522851 9.778987 2.178136 1.108835 2.805993 8.440481 8.388796 6.156715 7.340505 2.183677 9.728845 4.981436 10.482959 3.097246 2.531259 0.000000 5.830137 2.883352 7.389516 9.222436 2.183867 1.107427 2.851329 7.844234 7.532511 5.543363 6.930577 2.181113 8.813051 4.533712 9.743029 2.542838 3.093962 1.773401 0.000000 5.553696 2.473215 5.184484 7.819266 2.196739 2.824984 1.103531 6.527124 6.800483 4.298775 5.235646 4.257034 8.211658 2.980350 8.730169 3.105270 2.552503 2.587050 3.155486 0.000000 5.501047 2.464034 5.077962 7.726548 2.195254 3.546797 1.102860 6.438598 6.728274 4.221155 5.140013 4.756219 8.140064 2.904401 8.646251 2.530792 2.471501 3.807616 3.869732 1.806005 0.000000 4.818406 7.164228 3.181824 1.018989 9.697299 10.299108 8.242649 2.142450 3.240401 4.358066 2.993447 11.800637 3.273050 5.502657 2.160752 9.915836 10.356664 10.250364 9.836539 8.151784 8.052174 0.000000 8.327713 5.349368 9.756720 11.726014 3.529273 2.199912 4.781852 10.353306 10.042288 8.047673 9.398834 1.104905 11.299837 6.972619 12.249543 3.819967 3.797000 2.530056 2.524706 4.946237 5.681595 12.316198 0.000000 8.728721 5.388517 9.549028 11.874893 2.831715 2.199686 4.257664 10.500590 10.380652 8.129204 9.382293 1.106472 11.724252 6.891827 12.554185 3.167047 2.590403 2.550193 3.108461 4.473640 4.921291 12.365188 1.786626 0.000000 7.937190 4.853597 9.438654 11.413044 2.831960 2.197978 4.283314 10.019599 9.692616 7.667274 9.058132 1.106212 10.966690 6.568534 11.934483 2.618036 3.142313 3.109557 2.547779 4.823350 4.964548 12.017144 1.785851 1.786753 0.000000 3.475105 6.952013 5.801384 3.332117 9.776650 10.007691 8.705493 3.358614 2.265733 4.772200 4.656774 11.298189 1.087538 6.081218 2.231496 9.723366 10.742658 10.225274 9.173630 8.909085 8.846280 4.285476 11.610255 12.157410 11.277093 0.000000 3.842487 2.489048 2.596198 5.290518 4.276475 5.099349 2.753284 4.054879 4.606083 2.099563 2.669056 6.585043 6.001921 1.098862 6.312526 4.688756 4.814018 5.074450 4.986625 2.693692 2.595509 5.570664 7.272790 6.968341 6.899344 6.851356 0.000000 5.134059 8.296831 5.385753 2.168661 11.064656 11.488140 9.752554 3.292274 3.331525 5.590294 4.696340 12.915262 2.266530 6.933029 1.088543 11.146558 11.885578 11.551501 10.818890 9.787957 9.702355 2.573900 13.320488 13.640084 13.016672 2.737576 7.343804 0.000000 1.5045537 0.1705012 0.1554838 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6389 LenP2D= 19872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1351.75663585177 -1351.24061546573 0.516020386041 -1351.79143802763 -0.550822561904 -1352.07537190173 -0.283933874099 -1352.11352027557 -0.038148373835 -1352.13134004996 -0.017819774389 -1352.13318797405 -0.001847924094 -1352.13350672574 -0.000318751687 -1352.13352243743 -0.000015711695 -1352.13352541784 -0.000002980409 -1352.13364674660 -0.000121328758 -1352.13364626326 0.000000483334 -1352.13364688183 -0.000000618571 -1352.13364701258 -0.000000130747 -1352.13364708094 -0.000000068354 -1352.13364708435 -0.000000003419 -1352.13364708442 -0.000000000070 -1352.13364708441 0.000000000011 -1352.13364708444 -0.000000000032 -1352.13364708 19 1.348200085304e+03 -5.452445455162e+03 1.619320072981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49826726e-01 -3.52535854e-02 -2.81629058e-02 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 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035060741 -0.044914558 0.010882382 -0.001483407 -0.025713237 0.004359538 -0.001579340 0.092789480 -0.016445127 -0.005634261 -0.014178616 0.002974630 -0.010919563 0.003930615 0.002288451 0.002225860 -0.002974927 -0.002569446 -0.010503943 0.020999245 0.002629404 -0.007212520 -0.006651064 0.001791715 0.014645549 0.031763726 -0.006894961 0.032494266 0.008414443 -0.004074666 0.011581402 -0.075789792 0.012647346 -0.003066142 -0.004129216 -0.003218763 0.009381473 0.001561752 -0.001033920 -0.013558909 0.020418948 -0.002758189 -0.003385960 -0.001794319 0.000597888 0.001955917 0.000540094 -0.001109092 0.000876646 -0.000422331 -0.002309319 -0.000188868 0.001828359 0.000400261 -0.000081862 0.000811019 0.001094760 -0.000296930 -0.002476607 -0.000484705 0.002039897 -0.002318813 0.000950353 0.007321938 0.011981554 -0.002749553 -0.002057338 -0.003549010 -0.004443344 -0.004353242 0.005380457 0.001187089 0.001136549 -0.003446980 0.005465139 0.003571453 -0.011042526 0.001667265 0.003234989 -0.001811709 0.000037213 0.008917087 0.000794013 -0.000882350 0.092789480 0.016830297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1352.15258458955 -1352.15260637400 -0.000021784448 -1352.15260618504 0.000000188961 -1352.15260648098 -0.000000295937 -1352.15260650836 -0.000000027384 -1352.15260653091 -0.000000022548 -1352.15260653131 -0.000000000397 -1352.15260653132 -0.000000000010 -1352.15260653133 -0.000000000008 -1352.15260653 9 1.347274358109e+03 -5.404622880622e+03 1.595990849690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 -88.107593 -88.107468 -18.736925 -14.063482 -9.983843 -9.952209 -9.943995 -9.941777 -9.940849 -9.937843 -9.937371 -9.913572 -9.912150 -9.900015 -9.887697 -7.708675 -7.708241 -5.731453 -5.731039 -5.726844 -5.726443 -5.718853 -5.717388 -0.931170 -0.912448 -0.787888 -0.760881 -0.728850 -0.709907 -0.681283 -0.658385 -0.637705 -0.592533 -0.566241 -0.550765 -0.525692 -0.514762 -0.491788 -0.449653 -0.436386 -0.418342 -0.411175 -0.402673 -0.394949 -0.392253 -0.388464 -0.375031 -0.354563 -0.345152 -0.341903 -0.338873 -0.333168 -0.317601 -0.307717 -0.302733 -0.294978 -0.290759 -0.280156 -0.267661 -0.222660 -0.202286 -0.199407 -0.179259 -0.095207 -0.028152 -0.014831 -0.002927 0.016772 0.019556 0.046144 0.065536 0.072459 0.081081 0.098033 0.105023 0.111254 0.123033 0.124425 0.138789 0.145394 0.149893 0.158814 0.161265 0.176153 0.179065 0.186805 0.192406 0.202830 0.206713 0.216035 0.228793 0.237885 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15.953738 15.952687 15.953338 15.955766 15.958127 15.958987 15.957742 18.392640 18.393331 17.452927 17.454319 17.459891 17.461073 17.472022 17.473995 2.398534 2.046439 1.798052 1.708179 1.552320 1.686680 1.603243 2.018600 1.890291 1.632976 1.565231 1.509754 1.288306 1.657211 1.603794 1.534038 1.200871 1.218289 1.413715 1.265303 1.133204 1.415676 1.289914 1.298064 1.614729 1.439719 1.752385 1.378009 1.601448 1.754744 1.319233 1.438375 1.267388 1.480448 1.583892 1.457804 1.566512 1.532955 2.348828 1.941677 1.782654 1.887345 1.723622 2.232813 1.681619 2.117299 2.161375 1.662544 1.999306 1.168500 1.268525 1.352893 1.153248 1.057053 1.206590 0.998807 1.253644 1.048089 1.607232 1.506459 1.068969 1.628354 1.118274 1.209983 1.183325 1.354166 1.249769 1.526507 1.403413 1.349180 1.294377 1.589455 2.034678 1.418685 1.266361 1.373186 1.635465 1.407262 1.475559 1.469953 1.621581 1.598469 1.650918 1.563623 1.742978 2.107893 1.425115 2.025399 1.605456 1.810343 2.044474 2.254001 2.491809 1.990192 2.358378 1.571033 2.601396 2.467221 2.502974 2.647964 1.919013 2.388610 2.705041 2.039880 2.606170 2.825616 2.760667 2.694358 2.569793 2.411076 2.148156 2.304036 2.493766 2.725170 2.639410 2.669772 2.607032 2.767753 2.620405 2.690286 2.782820 2.971689 2.734940 2.896931 2.833491 3.057967 3.082199 2.957195 2.733478 2.734013 2.861846 2.640008 2.641686 2.675436 2.774753 2.925375 2.912267 2.698791 2.952946 2.649116 2.735912 2.810162 2.976004 2.718171 3.793652 5.214600 13.840881 13.886138 13.837561 13.880707 13.874442 13.865116 29.744133 29.875130 57.407304 57.406857 57.413540 57.400991 57.402059 57.405436 57.389786 57.371531 57.392392 57.399078 57.393647 80.073089 105.842790 495.197687 495.457039 1.347274358109D+03 PT1125.100S 2018-04-10T08:24:43.000+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 27 28 S S O N C C C C C C C C C C C H H H H H H H H H H H H H 0.233845 0.276445 -0.209790 -0.362099 -0.377073 -0.331375 -0.690410 0.131659 -0.212610 0.019723 0.101983 -0.692744 -0.289333 -0.565622 -0.233417 0.222111 0.214107 0.196325 0.221530 0.267261 0.281961 0.325877 0.223913 0.210370 0.215843 0.266480 0.290741 0.264297 0.00000 -9.95221 -9.94400 -9.94178 -9.94085 -9.93784 -9.93737 -9.91357 -9.91215 -9.90001 -9.88770 -7.70867 -7.70824 -5.73145 -5.73104 -5.72684 -5.72644 -5.71885 -5.71739 -0.93117 -0.91245 -0.78789 -0.76088 -0.72885 -0.70991 -0.68128 -0.65838 -0.63770 -0.59253 -0.56624 -0.55077 -0.52569 -0.51476 -0.49179 -0.44965 -0.43639 -0.41834 -0.41118 -0.40267 -0.39495 -0.39225 -0.38846 -0.37503 -0.35456 -0.34515 -0.34190 -0.33887 -0.33317 -0.31760 -0.30772 -0.30273 -0.29498 -0.29076 -0.28016 -0.26766 -0.22266 -0.20229 -0.19941 -0.17926 -0.09521 -0.02815 -0.01483 -0.00293 0.01677 0.01956 0.04614 0.06554 0.07246 0.08108 0.09803 0.10502 0.11125 0.12303 0.12442 0.13879 0.14539 0.14989 0.15881 0.16126 0.17615 0.17907 0.18680 0.19241 0.20283 0.20671 0.21603 0.22879 0.23789 0.24644 0.26250 0.26921 0.27205 0.28334 0.28441 0.29109 0.29612 0.30117 0.31323 0.32359 0.33081 0.33900 0.34348 0.34956 0.35669 0.36256 0.37246 0.37538 0.39096 0.39620 0.40849 0.41595 0.42195 0.43827 0.44278 0.44622 0.46636 0.47454 0.48585 0.50040 0.51148 0.54410 0.54957 0.56986 0.58295 0.59101 0.60176 0.61113 0.62613 0.64014 0.64334 0.66753 0.74872 0.75815 0.78355 0.79168 0.80149 0.81090 0.83125 0.83937 0.85742 0.86620 0.90252 0.93053 0.93820 0.95538 0.97221 1.00013 1.03478 1.04180 1.06076 1.07993 1.09000 1.10232 1.10893 1.13660 1.13795 1.16636 1.17324 1.19876 1.23578 1.30445 1.32626 1.38824 1.45903 1.70227 5.09312 5.10317 5.12823 5.14849 5.22755 5.33045 7.38678 7.58497 22.29472 22.46552 22.47683 22.49185 22.54778 22.57359 22.63089 22.65386 22.68119 22.72768 22.75598 31.47415 41.57085 191.63353 191.86908 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 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 -88.10759 -88.10747 -18.73693 -14.06348 -9.98384 -9.95221 -9.94400 -9.94178 -9.94085 -9.93784 -9.93737 -9.91357 -9.91215 -9.90001 -9.88770 -7.70867 -7.70824 -5.73145 -5.73104 -5.72684 -5.72644 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H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22730 0.97874 1.00574 1.08978 0.88116 1.79003 1.79406 1.81071 0.21184 0.21127 0.20904 0.59586 0.64718 0.85595 0.35754 0.50016 0.91632 0.74106 1.22733 0.97800 1.00778 1.08442 0.86207 1.78916 1.79664 1.80916 0.21182 0.21117 0.20945 0.58693 0.67691 0.83339 0.30671 0.54705 0.89160 1.13254 0.85917 0.97415 0.86691 1.31367 1.02913 1.02106 0.45735 0.22831 0.37794 1.15914 0.83114 0.83212 0.71597 0.98112 1.00819 1.12895 0.12286 0.16078 0.43348 1.17430 0.81426 0.72303 0.62300 0.85354 0.90097 0.90317 0.06670 0.15452 0.14570 1.17430 0.81433 0.72520 0.60404 0.87529 0.89608 0.88196 0.07659 0.14323 0.14064 1.17438 0.81417 0.72167 0.78157 0.83370 0.83536 0.95463 0.09544 0.15372 0.29071 1.17422 0.81407 0.74988 0.30714 0.82709 0.91455 0.88689 -0.00729 -0.09315 0.22131 1.17434 0.81399 0.74270 0.63088 0.87133 0.90684 0.82509 -0.05785 0.02225 0.27211 1.17444 0.81381 0.73994 0.61491 0.92622 0.80066 0.84189 -0.14690 -0.08238 0.27220 1.17452 0.81387 0.78286 0.27214 0.90623 0.86161 0.73923 0.13461 0.04176 0.18007 1.17426 0.81438 0.72491 0.68621 0.87022 0.91356 0.91776 0.13956 0.21424 0.22625 1.17430 0.81424 0.74420 0.53189 0.86855 0.94044 0.82991 -0.02385 0.16005 0.25376 1.17439 0.81402 0.74229 0.78986 0.89328 0.93656 0.77181 -0.02193 0.18001 0.25584 1.17441 0.81425 0.76263 0.45956 0.94510 0.81293 0.81858 0.14681 0.04208 0.24235 0.51057 0.27249 0.51074 0.27789 0.51330 0.29089 0.51293 0.26967 0.50994 0.22278 0.51084 0.21043 0.48764 0.18106 0.51077 0.26729 0.51058 0.28260 0.51043 0.27706 0.51136 0.22917 0.50029 0.21585 0.51161 0.22952 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 27 28 S S O N C C C C C C C C C C C H H H H H H H H H H H H H 0.176261 0.229340 -0.260230 -0.373763 -0.359190 -0.331655 -0.655367 0.205295 -0.201667 0.045206 0.093099 -0.681333 -0.293501 -0.536110 -0.218686 0.216941 0.211367 0.195807 0.217400 0.267281 0.278732 0.331305 0.221937 0.206817 0.212509 0.259474 0.283864 0.258866 0.00000 -1.28374872e-01 -2.01231018e-02 -2.36497764e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3263 -0.0511 -0.0601 0.3357 -63.8735 -107.6626 -107.8267 -5.9861 -1.2776 0.4274 29.2475 -14.5417 -14.7058 -5.9861 -1.2776 0.4274 178.0262 25.1260 -13.8192 25.6558 40.2339 -12.4933 14.5564 22.0642 -0.0418 -3.8096 -6893.3177 -938.9262 -201.2203 53.3254 -63.8603 -42.1084 18.7501 -15.4638 16.3939 -1395.2005 -1429.4775 -189.3976 -7.5091 1.9887 25.2784 0 -1352.1526065 6.988E-9 5.961E-5 21.7447754,-10.8113854,-10.9333899,-4.4504818,-0.9498974,0.3177763 C01 [X(C11H13N1O1S2)] -0.1283749 -0.0201231 -0.0236498 @ -0.000058332 -0.000078387 0.000024233 -0.000104791 -0.000056278 0.000010189 -0.000033064 0.000073107 0.000113493 -0.000005165 0.000029283 0.000066681 -0.000075333 0.000050223 0.000021179 0.000034147 -0.000038619 -0.000048854 0.000111172 -0.000035749 0.000016711 0.000057634 -0.000098884 0.000018445 -0.000065530 0.000157661 0.000047058 0.000102287 -0.000112766 0.000101092 0.000046770 0.000024368 -0.000328230 -0.000014848 -0.000008023 -0.000017838 0.000052629 -0.000052494 -0.000033544 -0.000053681 0.000123647 0.000006164 -0.000021423 -0.000013991 0.000003084 0.000031002 -0.000004385 -0.000004026 0.000024970 0.000000392 0.000005855 -0.000006881 -0.000000341 0.000009889 0.000000849 -0.000002691 -0.000003095 -0.000032080 0.000005326 0.000004846 -0.000036256 0.000018191 -0.000013771 0.000014259 0.000026776 0.000000868 0.000003150 -0.000003256 -0.000002664 -0.000009759 0.000010343 0.000000343 0.000002051 -0.000004287 0.000017126 0.000011402 -0.000016327 -0.000002892 0.000014976 0.000002554 -0.000006118 0.000009846 0.000004607 -0.000006224 226.2537999999999 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292172 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.2537999999999 0 1 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20524.inp" -scrdir="/scratch/" chk=000292172-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 000292172 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000065 0.095843 0.030944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.372406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.2050522638 192 436 192 63 63 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 28 28 28 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 0 0 226.2537999999999 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477788 0.000000 4.052920 4.741939 0.000000 3.930740 6.578772 3.217126 0.000000 6.301960 2.831696 6.869731 9.233443 0.000000 6.591437 3.332053 7.624651 9.766612 1.546636 0.000000 5.267757 1.912140 5.349425 7.838126 1.535889 2.591777 0.000000 2.697849 5.187687 2.454321 1.393538 7.866062 8.390870 6.498475 0.000000 1.817492 5.041058 3.666685 2.260217 7.854999 8.231749 6.648579 1.407023 0.000000 1.855172 2.817813 2.469560 3.767282 5.491191 6.039585 4.165663 2.382793 2.561777 0.000000 2.820770 4.216388 1.277310 2.621756 6.704818 7.337961 5.261433 1.449099 2.446505 1.510364 0.000000 7.918429 4.725694 9.134868 11.242995 2.565321 1.543372 3.954674 9.858551 9.622716 7.500871 8.834497 0.000000 3.030557 6.415618 4.753431 2.286378 9.240869 9.566765 8.063112 2.299970 1.422226 3.980991 3.655895 10.928136 0.000000 2.859538 1.788426 2.954497 5.030174 4.209037 4.870858 2.822188 3.678086 3.910736 1.362883 2.511828 6.348312 5.332758 0.000000 4.077645 7.208307 4.509918 1.389991 9.978883 10.405407 8.676589 2.260906 2.263604 4.511578 3.696968 11.831987 1.415472 5.860594 0.000000 6.290889 2.987299 7.217661 9.398173 1.108265 2.187071 2.175719 8.024648 7.903957 5.670167 6.949402 2.804290 9.253114 4.481381 10.063209 0.000000 7.274509 3.805420 7.386350 9.973495 1.109731 2.176653 2.146128 8.636299 8.748210 6.298025 7.387997 2.779786 10.152891 4.961987 10.807593 1.774405 0.000000 6.857622 3.703009 7.522851 9.778987 2.178136 1.108835 2.805993 8.440481 8.388796 6.156715 7.340505 2.183677 9.728845 4.981436 10.482959 3.097246 2.531259 0.000000 5.830137 2.883352 7.389516 9.222436 2.183866 1.107426 2.851328 7.844234 7.532511 5.543363 6.930577 2.181113 8.813051 4.533712 9.743029 2.542837 3.093962 1.773400 0.000000 5.553697 2.473216 5.184484 7.819266 2.196739 2.824984 1.103531 6.527124 6.800483 4.298776 5.235646 4.257035 8.211658 2.980350 8.730169 3.105270 2.552503 2.587050 3.155486 0.000000 5.501048 2.464034 5.077962 7.726548 2.195254 3.546797 1.102861 6.438598 6.728274 4.221156 5.140013 4.756219 8.140064 2.904401 8.646251 2.530793 2.471501 3.807617 3.869732 1.806005 0.000000 4.818406 7.164228 3.181823 1.018989 9.697299 10.299107 8.242648 2.142450 3.240401 4.358066 2.993447 11.800637 3.273051 5.502657 2.160753 9.915836 10.356664 10.250364 9.836539 8.151784 8.052174 0.000000 8.327714 5.349368 9.756721 11.726014 3.529274 2.199913 4.781852 10.353306 10.042289 8.047674 9.398835 1.104906 11.299837 6.972619 12.249544 3.819967 3.797000 2.530056 2.524706 4.946238 5.681596 12.316199 0.000000 8.728721 5.388517 9.549028 11.874893 2.831715 2.199687 4.257665 10.500591 10.380652 8.129204 9.382293 1.106472 11.724252 6.891827 12.554185 3.167046 2.590403 2.550193 3.108461 4.473640 4.921291 12.365188 1.786626 0.000000 7.937190 4.853597 9.438654 11.413044 2.831961 2.197979 4.283314 10.019599 9.692616 7.667274 9.058132 1.106212 10.966690 6.568534 11.934483 2.618036 3.142313 3.109557 2.547779 4.823350 4.964548 12.017145 1.785851 1.786753 0.000000 3.475104 6.952013 5.801384 3.332117 9.776649 10.007691 8.705492 3.358614 2.265733 4.772199 4.656773 11.298188 1.087538 6.081218 2.231496 9.723365 10.742657 10.225273 9.173630 8.909084 8.846280 4.285476 11.610255 12.157409 11.277093 0.000000 3.842487 2.489049 2.596198 5.290518 4.276475 5.099349 2.753283 4.054879 4.606083 2.099563 2.669056 6.585043 6.001921 1.098862 6.312526 4.688757 4.814018 5.074450 4.986625 2.693692 2.595510 5.570664 7.272791 6.968341 6.899345 6.851356 0.000000 5.134058 8.296830 5.385753 2.168661 11.064656 11.488140 9.752554 3.292274 3.331525 5.590294 4.696340 12.915261 2.266530 6.933029 1.088543 11.146557 11.885577 11.551500 10.818889 9.787957 9.702354 2.573900 13.320488 13.640083 13.016672 2.737576 7.343804 0.000000 C11H13NOS2 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 0 0 226.2537999999999 AuxInfo=1/0/N:12,6,5,13,15,7,14,9,10,8,11,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SSO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4;s1s8;s1;s3s8s10;s6;s9;s2s10;s4s13;s5;s5;s6;s6;s7;s7;s4;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5045535 0.1705012 0.1554838 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= 7750 NPrTT= 38027 LenC2= 6389 LenP2D= 19872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1351.77656852927 -1351.12354524764 0.653023281632 -1351.76755168150 -0.644006433859 -1352.10593729889 -0.338385617395 -1352.13228375477 -0.026346455874 -1352.15033682792 -0.018053073150 -1352.15185223189 -0.001515403977 -1352.15237102501 -0.000518793113 -1352.15242249605 -0.000051471048 -1352.15244272015 -0.000020224097 -1352.15244660019 -0.000003880040 -1352.15259761498 -0.000151014789 -1352.15259685904 0.000000755942 -1352.15259759504 -0.000000736001 -1352.15259783848 -0.000000243445 -1352.15259788962 -0.000000051138 -1352.15259789094 -0.000000001321 -1352.15259789101 -0.000000000063 -1352.15259789101 -0.000000000002 -1352.15259789100 0.000000000007 -1352.15259789 20 1.347274385914e+03 -5.404622915055e+03 1.595990878986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255573. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 9.01D+02 2.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 2.53D+02 3.02D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 1.16D+00 1.09D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 1.11D-03 2.90D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.85D-07 4.55D-05. 12 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 2.04D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 2.24D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.827 13.514 157.864 -8.482 3.580 82.116 551.227 15.197 384.153 -23.875 19.481 128.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.900S 2018-04-10T08:29:43.000+02:00 -88.10759 -88.10747 -18.73692 -14.06348 -9.98384 -9.95221 -9.94400 -9.94178 -9.94085 -9.93784 -9.93737 -9.91357 -9.91215 -9.90001 -9.88770 -7.70867 -7.70824 -5.73145 -5.73104 -5.72684 -5.72644 -5.71885 -5.71739 -0.93117 -0.91245 -0.78789 -0.76088 -0.72885 -0.70991 -0.68128 -0.65838 -0.63770 -0.59253 -0.56624 -0.55077 -0.52569 -0.51476 -0.49179 -0.44965 -0.43639 -0.41834 -0.41117 -0.40267 -0.39495 -0.39225 -0.38846 -0.37503 -0.35456 -0.34515 -0.34190 -0.33887 -0.33317 -0.31760 -0.30772 -0.30273 -0.29498 -0.29076 -0.28016 -0.26766 -0.22266 -0.20229 -0.19941 -0.17926 -0.09521 -0.02815 -0.01483 -0.00292 0.01677 0.01955 0.04614 0.06554 0.07246 0.08108 0.09803 0.10502 0.11125 0.12303 0.12442 0.13879 0.14540 0.14989 0.15881 0.16127 0.17616 0.17907 0.18681 0.19240 0.20283 0.20671 0.21604 0.22879 0.23789 0.24644 0.26250 0.26921 0.27205 0.28335 0.28441 0.29110 0.29612 0.30118 0.31323 0.32359 0.33081 0.33900 0.34347 0.34955 0.35668 0.36257 0.37246 0.37538 0.39098 0.39621 0.40849 0.41595 0.42196 0.43827 0.44277 0.44622 0.46637 0.47454 0.48584 0.50040 0.51148 0.54410 0.54958 0.56986 0.58295 0.59101 0.60176 0.61114 0.62613 0.64014 0.64334 0.66753 0.74871 0.75815 0.78356 0.79168 0.80150 0.81090 0.83126 0.83938 0.85742 0.86620 0.90251 0.93053 0.93821 0.95538 0.97222 1.00013 1.03479 1.04181 1.06078 1.07994 1.09000 1.10232 1.10893 1.13662 1.13796 1.16636 1.17324 1.19876 1.23578 1.30444 1.32625 1.38824 1.45903 1.70227 5.09312 5.10317 5.12823 5.14849 5.22755 5.33045 7.38678 7.58497 22.29472 22.46552 22.47683 22.49185 22.54778 22.57359 22.63089 22.65386 22.68119 22.72768 22.75598 31.47415 41.57085 191.63353 191.86908 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 27 28 S S O N C C C C C C C C C C C H H H H H H H H H H H H H 0.176193 0.229340 -0.260246 -0.373744 -0.359230 -0.331640 -0.655333 0.205266 -0.201658 0.045259 0.093136 -0.681293 -0.293502 -0.536130 -0.218700 0.216946 0.211372 0.195800 0.217397 0.267270 0.278732 0.331304 0.221927 0.206806 0.212499 0.259482 0.283868 0.258880 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 S S O N C C C C C C C C C C C 0.176193 0.229340 -0.260246 -0.042440 0.069088 0.081557 -0.109331 0.205266 -0.201658 0.045259 0.093136 -0.040060 -0.034021 -0.252262 0.040179 0.00000 1.28307607e-01 -1.99648159e-02 2.40620006e-02 3.14827394e+02 1.35142060e+01 1.57863881e+02 -8.48240320e+00 3.58045707e+00 8.21157372e+01 -3.6183 -0.0022 -0.0017 0.0015 3.8096 5.3786 17.5619 31.1687 46.8660 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 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|A|A|A|A|A|A 16.7995 30.9311 46.6938 64.7055 79.9467 104.8838 159.3554 166.8884 201.7237 206.8586 230.6247 236.0541 250.9433 271.2293 312.3345 411.5969 427.5809 466.2175 500.5316 549.0494 573.2115 584.5242 615.4884 625.2964 634.7282 726.2829 729.2607 743.0549 750.2236 809.9547 836.0845 853.8008 861.2587 876.5329 893.9915 922.2962 986.7378 1018.2024 1055.7381 1065.5121 1066.8851 1074.5082 1114.4489 1147.3927 1195.0106 1224.2443 1225.8993 1242.4492 1281.9594 1297.9592 1311.4383 1321.6185 1361.2723 1391.4797 1419.3229 1424.7468 1446.8722 1456.8221 1467.7909 1473.4920 1478.3329 1486.1893 1507.8838 1572.4865 1606.5841 2969.3464 2975.1929 2979.3787 3011.8351 3021.1768 3040.7749 3072.0262 3077.7491 3098.9226 3116.3450 3221.0327 3243.2699 3598.9270 4.8020 4.5246 3.5585 6.7530 2.3538 3.1477 6.2828 6.2825 3.3141 2.8854 1.3289 6.4760 2.4956 6.7861 4.9814 10.5800 5.4040 3.0616 14.9330 7.9955 6.7565 2.6320 2.9513 3.9579 1.7245 8.1260 2.8256 1.2058 1.6259 1.6910 1.4278 1.3486 2.9599 1.7627 5.6033 1.3358 3.2299 2.7067 1.9435 1.3000 1.9683 2.9288 2.1071 1.7161 1.4656 1.8820 1.3164 1.2462 1.1850 1.2091 1.2391 2.9719 1.5775 1.2124 3.6745 5.5410 1.0944 1.0764 6.1582 1.0555 1.0429 1.0803 4.2748 10.3604 9.9748 1.0594 1.0371 1.0615 1.0853 1.0702 1.1003 1.1011 1.0992 1.1092 1.0892 1.0920 1.1054 1.0815 0.0008 0.0026 0.0046 0.0167 0.0089 0.0204 0.0940 0.1031 0.0795 0.0727 0.0416 0.2126 0.0926 0.2941 0.2863 1.0560 0.5821 0.3921 2.2043 1.4201 1.3080 0.5298 0.6587 0.9118 0.4093 2.5254 0.8854 0.3922 0.5392 0.6536 0.5881 0.5792 1.2936 0.7979 2.6385 0.6695 1.8529 1.6533 1.2763 0.8696 1.3200 1.9923 1.5419 1.3311 1.2331 1.6619 1.1656 1.1334 1.1474 1.2001 1.2556 3.0585 1.7223 1.3831 4.3612 6.6269 1.3499 1.3459 7.8168 1.3502 1.3429 1.4059 5.7267 15.0939 15.1691 5.5034 5.4089 5.5517 5.8005 5.7550 5.9941 6.1222 6.1348 6.2761 6.2323 6.6752 6.8509 8.2534 0.0984 2.3672 2.3942 1.4714 0.7084 0.4885 1.5530 0.8210 1.9346 0.5248 0.2058 7.8256 0.3301 9.3753 0.3520 6.6056 0.1431 2.8684 9.6886 1.0155 3.5271 42.7615 2.9035 10.9959 83.9480 96.5372 2.1631 9.9198 86.4504 1.4610 16.2392 9.4870 74.4934 4.7362 20.1164 11.0642 18.4800 5.6925 18.2014 13.8732 4.6900 143.7232 9.0873 3.6326 1.8025 42.6749 9.9803 4.3822 19.5643 38.7973 15.5642 31.3951 2.7442 12.0110 9.4472 193.9342 16.2683 7.6181 76.8229 3.9370 13.1501 16.7118 6.5668 311.9582 245.3990 5.8800 46.6204 58.0538 6.5864 10.5194 25.4962 77.3248 42.8128 21.2859 1.3872 0.8131 2.8228 93.0655 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.12 0.00 0.03 0.17 -0.04 0.02 -0.10 -0.02 -0.01 -0.14 -0.02 0.04 0.01 0.06 -0.08 -0.13 0.00 0.03 0.17 -0.02 0.00 -0.06 0.00 -0.01 0.01 -0.01 0.02 0.05 -0.02 0.01 -0.04 0.03 -0.07 -0.30 0.01 -0.02 -0.03 -0.01 0.03 0.08 -0.01 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