Gaussian 09 GINC-KIMIK2133 CBGUSER 000095547 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19099.inp" -scrdir="/scratch/" chk=000095547.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095547 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 15 16 16 17 17 18 19 19 19 11 19 10 30 9 6 7 8 9 10 15 12 20 13 21 14 22 12 16 13 14 23 24 25 17 26 18 27 18 28 29 31 32 33 1.3609 1.4269 1.363 0.9726 1.226 1.4544 1.3947 1.3949 1.4828 1.3816 1.3822 1.3521 1.0879 1.3949 1.0862 1.3949 1.0875 1.4895 1.3949 1.395 1.3949 1.084 1.0866 1.0847 1.3949 1.0862 1.3948 1.0867 1.3948 1.086 1.0861 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 11 10 6 6 7 9 9 10 4 4 12 4 4 13 4 4 14 3 3 5 2 2 5 1 1 13 6 6 9 7 7 11 8 8 11 5 5 17 10 10 18 15 15 18 16 16 17 1 1 1 31 31 32 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 30 7 8 8 10 15 15 12 20 20 13 21 21 14 22 22 5 12 12 5 16 16 13 14 14 9 23 23 11 24 24 11 25 25 17 26 26 18 27 27 18 28 28 17 29 29 31 32 33 32 33 33 117.0786 109.0626 120.0383 119.96 120.0017 119.9433 118.1656 121.891 125.1931 115.3687 119.4322 120.0038 122.5843 117.4005 120.003 120.9973 118.9996 119.7193 122.6183 117.6473 121.8175 119.1237 119.0588 119.9755 120.0281 119.9963 120.3207 123.1462 116.5166 119.9977 119.7049 120.297 119.9974 116.1824 123.8202 119.0488 121.3723 119.5789 119.9987 120.8041 119.1972 119.9936 120.0058 120.0005 120.009 120.0075 119.9835 111.5504 111.5533 107.1678 112.2705 106.9786 106.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 19 19 11 11 11 30 30 7 7 8 8 6 6 8 8 6 6 7 7 10 10 15 15 9 9 15 15 9 9 10 10 4 4 20 20 4 4 21 21 4 4 22 22 3 3 5 5 2 2 5 5 1 1 14 14 1 1 13 13 5 5 26 26 10 10 27 27 15 15 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 11 11 19 19 19 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 13 14 31 32 33 5 16 12 20 12 20 13 21 13 21 14 22 14 22 3 12 3 12 2 16 2 16 17 26 17 26 9 23 9 23 11 24 11 24 11 25 11 25 6 23 6 23 18 27 18 27 7 24 7 24 8 25 8 25 18 28 18 28 17 29 17 29 16 29 16 29 -179.998 0.007 63.215 -63.2326 179.9979 179.9781 -0.0849 -19.9953 160.9065 159.9852 -19.113 179.995 -1.2672 0.0145 178.7523 -179.9811 -0.067 -0.0006 179.9135 88.5579 -90.0668 -91.3721 90.0032 -0.0052 -179.9422 179.9221 -0.0149 179.9371 -0.012 0.0086 -179.9406 -179.1756 -0.7042 -0.1112 178.3602 -0.0231 179.7267 -178.8253 0.9246 -0.0046 179.9709 -179.9204 0.0551 -0.0983 -178.668 178.4836 -0.0861 -179.9216 0.0508 0.0172 179.9896 -179.9771 0.2746 0.0179 -179.7304 179.9909 0.0174 -0.004 -179.9776 -0.0045 -179.9885 179.9456 -0.0384 -0.0135 179.9857 -179.9863 0.0128 0.0071 -179.9921 179.9911 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8347 LenP2D= 26993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.97D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00520 0.00895 0.01336 0.01562 0.01905 0.01918 0.01932 0.02111 0.02139 0.02147 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02167 0.02174 0.02188 0.02210 0.02229 0.02249 0.02295 0.02378 0.02723 0.04817 0.10120 0.10719 0.14196 0.15244 0.15961 0.15999 0.16000 0.16001 0.16003 0.16004 0.16009 0.16026 0.16085 0.16130 0.16142 0.16259 0.21253 0.21886 0.22056 0.22088 0.22555 0.22806 0.23976 0.24216 0.24563 0.25045 0.25355 0.26069 0.28894 0.31116 0.33534 0.34210 0.34212 0.34321 0.35032 0.35116 0.35150 0.35193 0.35228 0.35271 0.35290 0.35333 0.35476 0.36196 0.38270 0.39531 0.40355 0.41927 0.42225 0.43134 0.43655 0.44304 0.45644 0.46484 0.46536 0.46854 0.46917 0.47377 0.50382 0.52819 0.53434 0.54413 0.55438 0.58741 0.89629 RFO step: Lambda=-1.51977106D-08. 1 2 0.00130644 0.00000072 0.00000037 0.00000002 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 R30 R31 R32 R33 R34 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 A51 A52 A53 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 D69 D70 D71 2.64273 2.77211 2.66495 1.87045 2.42034 2.76309 2.70430 2.68990 2.86382 2.69865 2.69257 2.59682 2.07954 2.64453 2.06913 2.66329 2.07266 2.79645 2.68022 2.68795 2.67927 2.06146 2.06778 2.06705 2.65552 2.06951 2.66045 2.07645 2.67497 2.06831 2.07009 2.09182 2.09184 2.07780 2.05615 1.92241 2.15308 2.07848 2.05162 2.22648 2.01811 2.03859 2.21939 2.03698 2.02681 2.11581 2.08879 2.07858 2.12937 2.07385 2.07997 2.06340 2.11043 2.10930 2.09778 2.07506 2.11032 2.00970 2.17843 2.09506 2.09839 2.13445 2.05034 2.09547 2.12234 2.06537 2.07903 2.08804 2.11611 2.14195 2.02323 2.11799 2.10502 2.08545 2.09271 2.08246 2.09954 2.10118 2.08803 2.08947 2.10569 1.94115 1.94093 1.83348 1.91517 1.91583 1.91576 3.14050 -0.00167 1.06822 -1.07197 3.13982 -3.11851 0.01693 -0.00574 3.13509 3.13724 -0.00512 -3.13908 0.00155 0.00115 -3.14140 3.13984 -0.00181 -0.00045 3.14108 3.06827 -0.08443 -0.06951 3.06097 -0.00360 -3.13891 3.13414 -0.00117 3.14083 0.00197 0.00262 -3.13623 3.13575 -0.00881 -0.00509 3.13354 -0.00062 3.14049 -3.14125 -0.00015 -0.00078 3.14109 3.14087 -0.00044 -0.01176 3.13266 3.14125 0.00248 -3.13653 0.00439 -0.00114 3.13978 3.14039 -0.00073 -0.00065 3.14141 -3.13965 0.00165 0.00134 -3.14054 -0.00172 3.13961 3.13698 -0.00486 0.00210 -3.14031 -3.13882 0.00195 -0.00070 -3.14147 3.14115 0.00038 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00033 -0.00025 0.00078 0.00079 0.00077 0.00077 0.00007 0.00019 0.00009 0.00021 -0.00008 -0.00006 -0.00010 -0.00007 0.00083 0.00096 0.00076 0.00089 -0.00003 -0.00011 0.00004 -0.00004 0.00004 0.00001 -0.00002 -0.00006 0.00018 0.00015 0.00017 0.00014 -0.00002 0.00007 -0.00013 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00025 -0.00021 -0.00038 -0.00035 0.00001 0.00002 0.00008 0.00009 -0.00003 -0.00011 -0.00005 -0.00014 0.00002 0.00005 0.00005 0.00008 0.00005 0.00006 0.00008 0.00009 -0.00006 -0.00001 -0.00007 -0.00002 0.00000 -0.00006 -0.00002 -0.00007 -0.00002 -0.00008 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 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-0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00005 0.00006 0.00003 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00008 -0.00005 -0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00005 0.00003 -0.00006 -0.00004 -0.00003 -0.00011 -0.00005 -0.00005 -0.00004 -0.00005 -0.00052 -0.00055 0.00085 0.00066 0.00084 0.00065 0.00013 0.00025 0.00013 0.00026 -0.00017 -0.00008 -0.00018 -0.00009 0.00132 0.00155 0.00141 0.00164 0.00003 0.00006 -0.00006 -0.00004 -0.00007 -0.00018 0.00001 -0.00010 -0.00009 0.00015 0.00010 0.00034 0.00001 0.00005 -0.00011 -0.00007 0.00008 0.00003 -0.00001 -0.00007 -0.00019 -0.00042 -0.00043 -0.00066 0.00005 0.00008 0.00002 0.00005 -0.00006 -0.00009 -0.00012 -0.00015 0.00001 0.00006 0.00007 0.00013 0.00003 0.00009 0.00014 0.00021 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00011 -0.00006 2.64269 2.77198 2.66488 1.87045 2.42032 2.76313 2.70429 2.68991 2.86382 2.69863 2.69266 2.59681 2.07954 2.64455 2.06913 2.66330 2.07266 2.79645 2.68028 2.68794 2.67928 2.06146 2.06779 2.06706 2.65548 2.06952 2.66040 2.07646 2.67501 2.06831 2.07009 2.09183 2.09186 2.07780 2.05620 1.92247 2.15311 2.07847 2.05160 2.22654 2.01807 2.03858 2.21938 2.03696 2.02684 2.11582 2.08883 2.07853 2.12938 2.07386 2.07995 2.06344 2.11041 2.10929 2.09786 2.07501 2.11029 2.00973 2.17841 2.09504 2.09842 2.13443 2.05033 2.09548 2.12230 2.06540 2.07904 2.08805 2.11610 2.14197 2.02316 2.11805 2.10506 2.08541 2.09272 2.08245 2.09955 2.10118 2.08802 2.08947 2.10570 1.94120 1.94098 1.83351 1.91511 1.91579 1.91573 3.14039 -0.00172 1.06818 -1.07201 3.13977 -3.11903 0.01638 -0.00489 3.13575 3.13807 -0.00447 -3.13895 0.00180 0.00129 -3.14115 3.13967 -0.00189 -0.00063 3.14099 3.06959 -0.08288 -0.06810 3.06261 -0.00357 -3.13885 3.13408 -0.00120 3.14076 0.00180 0.00263 -3.13633 3.13566 -0.00866 -0.00498 3.13388 -0.00061 3.14054 -3.14136 -0.00022 -0.00070 3.14112 3.14086 -0.00051 -0.01195 3.13224 3.14082 0.00182 -3.13648 0.00447 -0.00112 3.13983 3.14034 -0.00082 -0.00077 3.14126 -3.13965 0.00172 0.00141 -3.14041 -0.00170 3.13971 3.13712 -0.00466 0.00212 -3.14034 -3.13883 0.00190 -0.00074 -3.14146 3.14104 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.005735 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.759404e-08 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 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 15 16 16 17 17 18 19 19 19 11 19 10 30 9 6 7 8 9 10 15 12 20 13 21 14 22 12 16 13 14 23 24 25 17 26 18 27 18 28 29 31 32 33 1.3985 1.4669 1.4102 0.9898 1.2808 1.4622 1.4311 1.4234 1.5155 1.4281 1.4248 1.3742 1.1004 1.3994 1.0949 1.4094 1.0968 1.4798 1.4183 1.4224 1.4178 1.0909 1.0942 1.0938 1.4052 1.0951 1.4078 1.0988 1.4155 1.0945 1.0954 1.1069 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 11 10 6 6 7 9 9 10 4 4 12 4 4 13 4 4 14 3 3 5 2 2 5 1 1 13 6 6 9 7 7 11 8 8 11 5 5 17 10 10 18 15 15 18 16 16 17 1 1 1 31 31 32 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 30 7 8 8 10 15 15 12 20 20 13 21 21 14 22 22 5 12 12 5 16 16 13 14 14 9 23 23 11 24 24 11 25 25 17 26 26 18 27 27 18 28 28 17 29 29 31 32 33 32 33 33 117.8087 110.1461 123.3623 119.0884 117.5493 127.5681 115.6292 116.8024 127.1617 116.7105 116.1278 121.2272 119.6791 119.0936 122.0037 118.8227 119.1736 118.2239 120.9188 120.8542 120.1941 118.8923 120.9127 115.1471 124.8147 120.0382 120.2291 122.295 117.4757 120.0617 121.6013 118.337 119.1199 119.636 121.2441 122.7249 115.9228 121.3522 120.6087 119.4878 119.9036 119.3161 120.295 120.3889 119.6351 119.7175 120.6473 111.2197 111.2071 105.0509 109.7311 109.7691 109.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 19 19 11 11 11 30 30 7 7 8 8 6 6 8 8 6 6 7 7 10 10 15 15 9 9 15 15 9 9 10 10 4 4 20 20 4 4 21 21 4 4 22 22 3 3 5 5 2 2 5 5 1 1 14 14 1 1 13 13 5 5 26 26 10 10 27 27 15 15 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 11 11 19 19 19 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 13 14 31 32 33 5 16 12 20 12 20 13 21 13 21 14 22 14 22 3 12 3 12 2 16 2 16 17 26 17 26 9 23 9 23 11 24 11 24 11 25 11 25 6 23 6 23 18 27 18 27 7 24 7 24 8 25 8 25 18 28 18 28 17 29 17 29 16 29 16 179.9376 -0.0954 61.2048 -61.4192 179.8984 -178.6775 0.9699 -0.3288 179.6274 179.7504 -0.2934 -179.8559 0.089 0.066 -179.9891 179.8998 -0.1039 -0.0256 179.9708 175.799 -4.8376 -3.9825 175.3809 -0.206 -179.8462 179.5733 -0.0669 179.956 0.113 0.1501 -179.6929 179.665 -0.5049 -0.2913 179.5387 -0.0354 179.9367 -179.9805 -0.0085 -0.0448 179.9712 179.9588 -0.0252 -0.6738 179.4881 179.9801 0.142 -179.7099 0.2516 -0.0652 179.8964 179.9312 -0.0417 -0.0374 179.9896 -179.8889 0.0948 0.0766 -179.9397 -0.0988 179.8866 179.7359 -0.2787 0.1201 -179.9266 -179.8413 0.1119 -0.0399 -179.9927 179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.268199 0.000000 8.439821 3.363695 0.000000 4.150699 5.590722 4.289862 0.000000 8.947730 2.398341 2.346118 5.034872 0.000000 5.605147 4.501137 2.836153 1.454449 3.785932 0.000000 3.658318 6.039681 5.157969 1.394730 5.346464 2.468118 0.000000 3.658647 6.519153 5.104389 1.394905 6.213169 2.467296 2.415916 0.000000 7.929271 2.843127 1.225973 3.844395 1.482833 2.465823 4.439672 4.910364 0.000000 9.525605 1.362995 3.198780 5.751667 1.381565 4.586128 6.045225 6.862662 2.480450 0.000000 1.360854 8.011841 7.079106 2.789845 7.637377 4.244293 2.416141 2.416053 6.581000 8.248651 0.000000 6.479602 3.524387 2.385455 2.492052 2.543087 1.352086 2.960949 3.711805 1.489525 3.373142 5.143980 0.000000 2.386414 7.276387 6.516159 2.415975 6.713751 3.747134 1.394944 2.789771 5.828882 7.350146 1.395009 4.346529 0.000000 2.386989 7.678925 6.473809 2.416088 7.422492 3.746588 2.789825 1.394911 6.194905 8.035883 1.394942 4.889040 2.416124 0.000000 9.527593 3.667183 3.194516 5.744927 1.382222 4.573622 5.870309 7.004614 2.458505 2.415988 8.248657 3.348855 7.209567 8.159841 0.000000 10.621215 2.377861 4.458739 6.994202 2.393030 5.889485 7.125364 8.163374 3.755910 1.394916 9.384558 4.611241 8.387302 9.285272 2.789697 0.000000 10.623113 4.152706 4.455709 6.988758 2.393497 5.879837 6.977699 8.283150 3.741521 2.789820 9.384676 4.593603 8.264508 9.392850 1.394944 2.415956 0.000000 11.129508 3.653375 4.968837 7.536455 2.763335 6.438529 7.539354 8.797512 4.246051 2.415967 9.903779 5.111180 8.802554 9.901505 2.415877 1.394821 1.394759 0.000000 1.426882 10.117117 9.162334 4.965871 9.931335 6.382624 4.793387 4.103854 8.800723 10.490347 2.378184 7.413203 3.670797 2.709180 10.594091 11.657332 11.750883 12.243770 0.000000 6.150006 4.784207 2.524919 2.157458 4.128373 1.087851 3.394800 2.651653 2.660223 4.947038 4.811503 2.111186 4.557730 4.034753 4.944407 6.303765 6.301763 6.881511 6.737052 0.000000 4.510410 5.701067 5.034673 2.180974 4.787066 2.729587 1.086151 3.416808 4.130693 5.510175 3.382126 2.713063 2.126060 3.875045 5.153285 6.459956 6.158491 6.746345 5.747706 3.767874 0.000000 4.528698 6.546198 4.905158 2.165846 6.366161 2.701288 3.408058 1.087502 4.966568 6.989464 3.394757 4.017145 3.877155 2.144598 7.239353 8.348499 8.558868 9.049649 4.715345 2.446056 4.331220 0.000000 6.346789 3.620944 3.308963 2.797197 2.683628 2.146114 2.746970 4.136749 2.198937 3.353108 5.083863 1.083954 4.068953 5.111121 3.334347 4.400065 4.385910 4.832859 7.424834 3.096366 2.175926 4.656915 0.000000 2.634134 7.822316 7.280601 3.398673 7.193355 4.617687 2.151481 3.876382 6.479027 7.802583 2.157836 5.005843 1.086628 3.402847 7.566032 8.714207 8.503189 9.035993 4.051685 5.505204 2.433393 4.963777 4.529385 0.000000 2.693947 8.439974 7.164025 3.371713 8.305504 4.577983 3.872754 2.111268 7.017033 8.889098 2.192409 5.795687 3.423149 1.084667 9.092423 10.174399 10.352598 10.844196 2.409213 4.673034 4.958464 2.400826 6.104430 4.333814 0.000000 9.301885 4.553125 3.270125 5.576770 2.157245 4.453886 5.691521 6.821703 2.674746 3.403152 8.034873 3.400474 7.008678 7.953958 1.086234 3.875909 2.149809 3.397390 10.362180 4.772851 4.991442 7.070958 3.487439 7.365815 8.882513 0.000000 11.216884 2.627421 5.286982 7.712432 3.385486 6.662665 7.840070 8.825654 4.640556 2.163180 10.013833 5.429913 9.047945 9.914119 3.876345 1.086725 3.395262 2.146008 12.230149 7.074637 7.207780 8.991886 5.182797 9.357639 10.774816 4.962524 0.000000 11.210357 5.238723 5.273308 7.693468 3.380140 6.637305 7.591266 9.010942 4.611182 3.875848 10.004137 5.394121 8.835866 10.081876 2.154192 3.400104 1.086029 2.153969 12.377818 7.060777 6.714436 9.325459 5.153485 8.998015 11.061220 2.474246 4.289851 0.000000 12.052587 4.529181 6.034121 8.563880 3.849444 7.503044 8.492922 9.839962 5.332146 3.400273 10.857817 6.166953 9.716247 10.913350 3.400047 2.154165 2.153855 1.086108 13.200250 7.965550 7.653520 10.116169 5.821282 9.878511 11.869544 4.293072 2.468136 2.480566 0.000000 9.939928 0.972591 4.297390 6.426346 3.191388 5.412868 6.809656 7.324668 3.804247 1.915619 8.726671 4.441080 7.987587 8.430833 4.331575 2.378452 4.555235 3.767868 10.787394 5.714081 6.448571 7.357534 4.424804 8.481273 9.175073 5.301903 2.197996 5.622144 4.467086 0.000000 2.093754 10.382186 9.075020 5.013701 10.045176 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1.096805 4.952538 7.200071 3.429483 4.055763 3.912481 2.167088 7.364300 8.610920 8.742263 9.299104 4.961446 2.384413 4.348104 0.000000 6.526601 2.061994 3.353635 2.850655 2.780368 2.163380 2.849582 4.249790 2.206686 2.787932 5.257596 1.090880 4.209089 5.277516 4.182076 4.169080 5.209264 5.202273 7.707353 3.100002 2.200838 4.741034 0.000000 2.554071 6.054442 7.441461 3.466504 7.483194 4.724681 2.181861 3.909552 6.652174 7.270425 2.167509 5.174840 1.094224 3.439291 8.875763 8.481360 9.893131 9.715318 4.018570 5.637323 2.505328 5.006334 4.703105 0.000000 2.791720 8.307323 7.169378 3.459947 8.510905 4.656950 3.926930 2.169645 7.117184 9.023256 2.194414 5.943612 3.459590 1.093835 9.595789 10.435338 10.928473 11.309615 2.597131 4.732958 5.021849 2.484897 6.300692 4.350331 0.000000 10.617324 4.597162 2.295331 6.384780 2.143318 4.936763 7.140002 7.310493 2.587376 3.405240 9.231553 4.063550 8.533254 8.689236 1.095138 3.894371 2.185275 3.438819 11.519929 4.716426 6.779612 7.083274 4.636418 9.223636 9.436446 0.000000 10.836406 2.655182 5.863285 7.494990 3.465698 6.604620 7.269343 8.887240 4.814652 2.180196 9.707623 5.236371 8.456392 9.901322 3.898519 1.098810 3.437614 2.175286 12.148145 7.227627 6.305258 9.282603 4.645193 8.569437 10.939475 4.993079 0.000000 12.643652 5.334363 4.756038 8.516736 3.469237 7.135060 9.016573 9.598379 4.661937 3.924441 11.296021 6.014223 10.407945 10.930718 2.173561 3.435629 1.094503 2.183839 13.675590 7.107798 8.427473 9.491597 6.235306 10.932094 11.758896 2.527184 4.346332 0.000000 12.720344 4.604797 6.102454 8.947700 3.964223 7.773956 9.052691 10.234466 5.473247 3.444281 11.479634 6.443293 10.359554 11.424557 3.432944 2.170501 2.187376 1.095446 13.931007 8.092793 8.223046 10.392783 6.224186 10.642422 12.384631 4.356591 2.498692 2.527611 0.000000 8.672509 0.989801 5.297659 5.661019 3.282996 5.069210 5.203043 7.082066 4.038760 1.982412 7.606032 3.816908 6.303365 7.945810 4.412214 2.456440 4.659009 3.859970 10.020203 5.917828 4.180228 7.648104 2.923684 6.353700 9.016636 5.367534 2.240445 5.735603 4.554052 0.000000 2.133705 9.729869 9.242325 5.216107 10.318354 6.579444 5.129347 4.229273 9.030759 10.631781 2.777710 7.727202 4.099377 2.880904 11.497078 12.001808 12.769799 13.001292 1.106942 6.848504 6.125351 4.754743 7.851991 4.518054 2.390286 11.443303 12.363518 13.658378 14.041758 10.297051 0.000000 2.133557 9.688180 9.253786 5.219474 10.322294 6.583986 5.130664 4.233807 9.036304 10.616063 2.779032 7.730009 4.099523 2.884904 11.519453 11.989113 12.791472 13.006715 1.106953 6.855666 6.126144 4.760317 7.850664 4.516768 2.395399 11.478690 12.337784 13.691326 14.047527 10.241935 1.810531 0.000000 2.049036 10.269840 10.364023 6.138596 11.190223 7.584512 5.711863 5.367152 10.003550 11.322898 3.326826 8.608901 4.429601 3.966175 12.459559 12.647960 13.671514 13.757546 1.099523 8.011085 6.585284 6.056816 8.557043 4.476886 3.691332 12.518307 12.882944 14.620532 14.762672 10.710831 1.804882 1.804847 0.000000 1.2779742 0.1231267 0.1124403 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8256 LenP2D= 26627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.318233226101 -842.424113129195 -0.105879903093 -842.518959270755 -0.094846141560 -840.291595294737 2.227363976018 -842.372935990950 -2.081340696213 -842.611243049803 -0.238307058853 -842.623317326186 -0.012074276382 -842.626609362861 -0.003292036675 -842.626875745308 -0.000266382447 -842.626885178809 -0.000009433501 -842.626929247029 -0.000044068220 -842.626928148861 0.000001098168 -842.626929753155 -0.000001604294 -842.626929760685 -0.000000007530 -842.626929790327 -0.000000029642 -842.626929796114 -0.000000005787 -842.626929796365 -0.000000000251 -842.626929796392 -0.000000000027 -842.626929796379 0.000000000013 -842.626929796 19 8.398517143032e+02 -4.463524065649e+03 1.532265449563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.92223221e-01 8.28699292e-01 8.17853746e-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 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009893453 0.031990207 0.000660848 0.025894029 -0.019547638 0.006965874 -0.003094561 -0.060642491 -0.021079279 -0.026994489 -0.009573845 -0.003986086 0.025489767 -0.008922133 -0.005109547 0.013780754 -0.003079369 0.000967064 0.014108921 0.020159682 0.002647281 0.009323144 -0.004471082 -0.001528922 0.019734297 0.037329033 0.018256262 -0.022073185 0.014175495 0.003247838 0.001888564 -0.013575638 0.001308084 -0.021303328 -0.002187201 -0.004284850 -0.007705197 0.016854713 -0.001297428 -0.007139076 -0.023793409 0.000005716 -0.008900892 0.010160084 -0.009553732 -0.012016208 0.007289432 0.002739177 -0.007546579 0.009035295 -0.013058365 -0.008275905 0.005095668 0.002777797 0.021167958 0.000685870 0.003212573 -0.006183161 -0.007911055 -0.000445028 -0.006120991 0.000282801 -0.001351293 -0.003169226 -0.005135892 -0.000505170 0.001271390 0.007428231 0.003008240 0.003851011 0.004881789 0.000163673 0.006752465 0.000442926 0.001189400 0.004504710 -0.001820513 -0.004170073 -0.002917476 -0.000675302 0.008090456 -0.002815634 0.003299720 -0.004620664 -0.005161139 0.003299979 0.001439129 -0.005016635 -0.001329260 0.014296358 -0.000945301 -0.008045223 -0.003836896 -0.002160956 -0.007890362 0.003707598 0.001879478 0.006189486 0.000143964 0.060642491 0.012560472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.659479928045 -842.659509971894 -0.000030043849 -842.659509931233 0.000000040661 -842.659510026752 -0.000000095519 -842.659510076873 -0.000000050121 -842.659510080799 -0.000000003926 -842.659510080938 -0.000000000139 -842.659510080974 -0.000000000036 -842.659510080989 -0.000000000015 -842.659510081 9 8.384912044998e+02 -4.423206743032e+03 1.513074701340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.807099 -18.804359 -18.728105 -9.983436 -9.975878 -9.971929 -9.959325 -9.920087 -9.918779 -9.918603 -9.917970 -9.916341 -9.915374 -9.914161 -9.911626 -9.910180 -9.906668 -9.906188 -9.890152 -0.984433 -0.979758 -0.921393 -0.786832 -0.781787 -0.723614 -0.697646 -0.689921 -0.678957 -0.674102 -0.642053 -0.589896 -0.571791 -0.562224 -0.553630 -0.521019 -0.501521 -0.488215 -0.478572 -0.449602 -0.437019 -0.425044 -0.421901 -0.420886 -0.409420 -0.396909 -0.385477 -0.382654 -0.377612 -0.373575 -0.358194 -0.349386 -0.348720 -0.342301 -0.331489 -0.320082 -0.314976 -0.312697 -0.301544 -0.295847 -0.291302 -0.285768 -0.242954 -0.235580 -0.228883 -0.208387 -0.188788 -0.188432 -0.102639 -0.051290 -0.044898 -0.035255 -0.002728 0.021197 0.035040 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85935 0.94643 0.90022 0.95932 1.23799 1.23063 0.14700 0.42411 0.42138 1.13230 0.85945 0.94585 0.90398 1.15084 1.20436 1.10156 0.41522 0.42581 0.33000 1.13253 0.85918 0.97267 0.86880 1.33485 1.01197 1.01949 0.47194 0.30619 0.28787 1.17434 0.81395 0.75465 0.42479 0.91391 0.84373 0.85362 -0.13336 -0.04868 -0.08877 1.17433 0.81382 0.74823 0.49351 0.91419 0.83611 0.85923 -0.04400 0.08109 -0.02109 1.17444 0.81387 0.75922 0.57088 0.92454 0.82096 0.84231 -0.01348 0.19829 0.19118 1.17439 0.81400 0.75306 0.56062 0.93607 0.82951 0.84168 0.12348 0.17238 0.15191 1.17441 0.81397 0.75285 0.57739 0.91639 0.83379 0.85034 0.07063 0.20367 0.20308 1.17459 0.81372 0.78507 0.38708 0.92958 0.76214 0.78322 0.02866 0.12010 0.11069 1.17448 0.81381 0.77190 0.37498 0.83555 0.84016 0.83937 -0.00460 0.09494 0.03781 1.17449 0.81400 0.77866 0.32273 0.79388 0.86325 0.86355 -0.06928 0.07492 0.06136 1.17435 0.81386 0.74973 0.57498 0.90161 0.85340 0.87168 0.00635 0.20621 0.19105 1.17434 0.81406 0.74876 0.55411 0.90819 0.85196 0.86757 0.02976 0.20879 0.20721 1.17431 0.81409 0.74374 0.54478 0.93608 0.84933 0.85514 0.10875 0.18575 0.15851 1.17442 0.81398 0.75671 0.56031 0.91156 0.81525 0.87262 0.01128 0.20342 0.20233 1.17432 0.81411 0.74467 0.53480 0.89958 0.85298 0.88383 0.04721 0.23738 0.21775 1.17437 0.81416 0.75030 0.53752 0.93117 0.82473 0.86259 0.10056 0.15199 0.11309 1.17444 0.81412 0.75954 0.52085 0.93248 0.81044 0.85116 0.11394 0.14938 0.07817 1.17435 0.81432 0.74879 0.68879 0.77706 0.92275 0.93529 0.11757 0.17393 0.18376 0.50994 0.22166 0.51651 0.24505 0.51499 0.24812 0.51072 0.19964 0.51137 0.23732 0.51525 0.24180 0.50764 0.20520 0.51309 0.27471 0.51526 0.25154 0.51542 0.25360 0.48144 0.15554 0.51139 0.26354 0.51137 0.26352 0.51272 0.23922 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 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258759 -0.469368 -0.265495 0.491825 0.144576 -0.282195 -0.357098 -0.396506 0.105148 0.221586 0.322439 -0.343220 -0.364750 -0.370484 -0.321874 -0.406638 -0.260488 -0.204524 -0.536599 0.268401 0.238443 0.236892 0.289643 0.251311 0.242948 0.287156 0.212194 0.233194 0.230986 0.363020 0.225068 0.225108 0.248057 0.00000 7.35130248e-01 8.33193343e-01 1.05458970e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8685 2.1178 2.6805 3.8938 -65.7548 -110.5868 -110.0367 -16.0161 -12.6870 6.8342 29.7046 -15.1274 -14.5772 -16.0161 -12.6870 6.8342 99.9855 -10.5234 22.4008 -9.4262 -18.7847 -7.3979 -21.8963 12.5039 19.2668 -14.7609 -7982.1208 -554.1310 -728.1550 -186.1186 -399.9355 150.5725 -203.7598 -398.3461 -195.8026 -1893.8789 -1898.3082 -184.7152 39.8364 -176.1041 11.6304 0 -842.6595101 4.678E-9 1.497E-5 22.0846617,-11.2468437,-10.837818,-11.9076016,-9.432487,5.08106 C01 [X(C16H14O3)] 0.7351302 0.8331933 1.0545897 @ 0.000027330 -0.000027804 -0.000031583 -0.000033211 -0.000006856 0.000000147 0.000001531 0.000019313 0.000009877 0.000003863 0.000012783 0.000005546 0.000020395 0.000025973 0.000015128 -0.000013897 -0.000001526 0.000002867 -0.000011158 -0.000005990 -0.000008794 0.000004540 -0.000001813 0.000000021 -0.000007784 -0.000016981 -0.000009779 0.000060992 -0.000009803 -0.000006030 0.000008237 0.000018471 0.000018515 -0.000003378 -0.000008765 -0.000006275 0.000015473 -0.000002934 0.000000280 -0.000001231 0.000002371 -0.000008964 -0.000038231 -0.000014716 -0.000006970 -0.000041892 -0.000008919 -0.000003083 0.000017929 -0.000014437 -0.000018865 0.000008335 0.000016750 0.000024786 -0.000050968 0.000033387 0.000030030 0.000002448 0.000001308 -0.000001829 0.000003659 -0.000003093 0.000006640 0.000001551 0.000003581 -0.000001630 0.000001240 0.000001978 -0.000004873 -0.000003793 -0.000000597 0.000003275 0.000003200 0.000002159 -0.000000731 0.000006221 0.000002227 -0.000004043 0.000002655 -0.000002081 0.000003895 -0.000002631 -0.000003463 0.000002872 -0.000000319 -0.000005815 -0.000000327 0.000004749 -0.000004473 0.000001150 0.000005241 0.000001192 -0.000005365 0.000005423 -0.000003194 -0.000004858 0.000003483 0.000001769 -0.000001029 240.16939999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000095547 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16600.inp" -scrdir="/scratch/" chk=000095547-Freq.chk nprocshared=8 mem=31GB #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 000095547 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000107 0.000031 0.103261 0.030081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.609599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.9813236288 218 512 218 67 67 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 33 33 33 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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.221418 0.000000 8.532798 4.329192 0.000000 4.248678 4.886220 4.289418 0.000000 9.195536 2.460453 2.402696 5.144331 0.000000 5.710776 4.159754 2.831174 1.462164 3.858437 0.000000 3.677216 4.622640 5.271827 1.431056 5.553354 2.547005 0.000000 3.752788 6.296224 5.071587 1.423431 6.343564 2.487519 2.440974 0.000000 8.067271 3.061356 1.280792 3.871302 1.515470 2.475037 4.556749 4.949642 0.000000 9.282521 1.410230 3.748874 5.565951 1.428066 4.521990 5.612334 6.905856 2.641033 0.000000 1.398473 7.063073 7.134839 2.853869 7.863605 4.315264 2.444562 2.437468 6.692605 8.039156 0.000000 6.639465 2.864268 2.403751 2.540423 2.605145 1.374176 3.080874 3.791684 1.479816 3.149772 5.283989 0.000000 2.381081 5.842793 6.616366 2.466332 6.943486 3.822516 1.399424 2.815676 5.950983 6.929306 1.422404 4.477957 0.000000 2.495981 7.259094 6.469220 2.477663 7.606486 3.796904 2.833189 1.409354 6.271451 8.031227 1.417807 5.009928 2.460169 0.000000 10.494577 3.732378 2.743217 6.345774 1.424848 4.962868 6.894891 7.431698 2.488945 2.429935 9.137543 3.856667 8.292488 8.758731 0.000000 10.600991 2.435807 4.873665 6.976196 2.476297 5.935710 6.951772 8.322994 3.916321 1.418312 9.391901 4.564945 8.229606 9.435143 2.799722 0.000000 11.674640 4.239861 4.146044 7.610321 2.483897 6.275325 8.022877 8.759460 3.815884 2.829976 10.345143 5.079017 9.405765 10.057152 1.405239 2.440615 0.000000 11.721930 3.730624 5.037770 7.882984 2.868823 6.687368 8.046253 9.154475 4.378136 2.455004 10.458419 5.366053 9.376475 10.360638 2.434404 1.407849 1.415532 0.000000 1.466940 9.508611 9.336575 5.163494 10.271787 6.588346 4.896539 4.303380 9.034460 10.491158 2.453925 7.673394 3.728837 2.895372 11.507072 11.845699 12.750266 12.904930 0.000000 6.275583 4.961717 2.436933 2.189832 4.130627 1.100445 3.503287 2.661629 2.619982 5.068280 4.886347 2.105044 4.655998 4.069947 4.984591 6.440564 6.369733 6.997494 6.959315 0.000000 4.536488 3.689911 5.175569 2.190550 4.980731 2.790382 1.094939 3.438594 4.241638 4.809430 3.432103 2.798055 2.155780 3.928078 6.380236 6.082497 7.389599 7.260074 5.851485 3.872945 0.000000 4.653741 6.787129 4.792573 2.175885 6.435309 2.681825 3.435852 1.096805 4.952538 7.200071 3.429483 4.055763 3.912480 2.167088 7.364300 8.610920 8.742262 9.299104 4.961446 2.384414 4.348103 0.000000 6.526601 2.061994 3.353635 2.850656 2.780368 2.163379 2.849583 4.249790 2.206685 2.787931 5.257597 1.090879 4.209089 5.277516 4.182075 4.169079 5.209263 5.202273 7.707353 3.100002 2.200838 4.741033 0.000000 2.554071 6.054441 7.441462 3.466504 7.483194 4.724680 2.181862 3.909552 6.652173 7.270426 2.167510 5.174840 1.094225 3.439291 8.875763 8.481360 9.893131 9.715318 4.018569 5.637324 2.505328 5.006334 4.703106 0.000000 2.791721 8.307323 7.169379 3.459947 8.510905 4.656950 3.926930 2.169645 7.117183 9.023256 2.194414 5.943612 3.459590 1.093835 9.595789 10.435338 10.928473 11.309615 2.597131 4.732959 5.021849 2.484897 6.300692 4.350331 0.000000 10.617324 4.597162 2.295331 6.384780 2.143318 4.936764 7.140001 7.310493 2.587377 3.405240 9.231554 4.063550 8.533254 8.689236 1.095138 3.894371 2.185275 3.438818 11.519929 4.716425 6.779611 7.083274 4.636418 9.223636 9.436446 0.000000 10.836406 2.655182 5.863285 7.494990 3.465699 6.604620 7.269343 8.887240 4.814652 2.180196 9.707623 5.236371 8.456392 9.901322 3.898519 1.098810 3.437614 2.175286 12.148145 7.227627 6.305257 9.282603 4.645193 8.569437 10.939475 4.993079 0.000000 12.643652 5.334363 4.756038 8.516736 3.469238 7.135060 9.016573 9.598379 4.661938 3.924442 11.296021 6.014222 10.407944 10.930718 2.173561 3.435630 1.094504 2.183839 13.675590 7.107797 8.427472 9.491597 6.235305 10.932094 11.758896 2.527184 4.346333 0.000000 12.720344 4.604797 6.102454 8.947700 3.964222 7.773955 9.052690 10.234465 5.473247 3.444281 11.479634 6.443293 10.359553 11.424556 3.432943 2.170502 2.187376 1.095446 13.931007 8.092793 8.223046 10.392782 6.224185 10.642422 12.384631 4.356590 2.498692 2.527612 0.000000 8.672508 0.989801 5.297659 5.661019 3.282996 5.069210 5.203042 7.082065 4.038760 1.982412 7.606032 3.816908 6.303365 7.945810 4.412214 2.456440 4.659009 3.859970 10.020202 5.917827 4.180227 7.648104 2.923684 6.353700 9.016636 5.367534 2.240445 5.735604 4.554052 0.000000 2.133704 9.729869 9.242325 5.216106 10.318354 6.579444 5.129347 4.229273 9.030758 10.631780 2.777709 7.727202 4.099377 2.880903 11.497078 12.001807 12.769799 13.001292 1.106942 6.848504 6.125351 4.754742 7.851991 4.518053 2.390286 11.443303 12.363518 13.658378 14.041757 10.297051 0.000000 2.133558 9.688180 9.253787 5.219474 10.322294 6.583987 5.130665 4.233808 9.036304 10.616063 2.779032 7.730010 4.099523 2.884905 11.519454 11.989113 12.791473 13.006715 1.106953 6.855667 6.126145 4.760317 7.850664 4.516768 2.395400 11.478691 12.337785 13.691326 14.047528 10.241935 1.810531 0.000000 2.049037 10.269840 10.364024 6.138596 11.190223 7.584512 5.711864 5.367153 10.003550 11.322898 3.326826 8.608901 4.429601 3.966176 12.459559 12.647960 13.671514 13.757546 1.099524 8.011086 6.585285 6.056816 8.557044 4.476886 3.691333 12.518307 12.882945 14.620533 14.762672 10.710831 1.804882 1.804847 0.000000 C16H14O3 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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,6,13,14,12,4,11,5,10,9,2,3,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s5;s2s5;s1;s6s9;s7s11;s8s11;s5;s10;s15;s16s17;s1;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2779741 0.1231267 0.1124403 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= 10153 NPrTT= 52444 LenC2= 8256 LenP2D= 26627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.365546501447 -842.456161726500 -0.090615225053 -842.495850557201 -0.039688830701 -840.398573728538 2.097276828663 -842.442478981459 -2.043905252921 -842.636321601802 -0.193842620343 -842.651819001836 -0.015497400033 -842.658578283507 -0.006759281671 -842.659276145611 -0.000697862104 -842.659297917108 -0.000021771497 -842.659300083717 -0.000002166609 -842.659475930065 -0.000175846348 -842.659475934230 -0.000000004165 -842.659476056323 -0.000000122093 -842.659476188351 -0.000000132028 -842.659476220503 -0.000000032152 -842.659476221291 -0.000000000788 -842.659476221373 -0.000000000082 -842.659476221392 -0.000000000019 -842.659476221 19 8.384913647699e+02 -4.423206846422e+03 1.513074681802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185826. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.54D+03 2.96D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.31D+02 4.14D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.30D+00 1.10D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 8.32D-04 2.48D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.38D-07 3.03D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 7.84D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.81D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.591 5.973 186.488 -1.995 0.152 76.318 775.921 48.996 436.003 -4.360 1.369 113.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443S 2017-06-20T18:31:37.000+02:00 -18.80709 -18.80437 -18.72810 -9.98342 -9.97588 -9.97193 -9.95933 -9.92008 -9.91877 -9.91860 -9.91798 -9.91635 -9.91538 -9.91417 -9.91163 -9.91019 -9.90666 -9.90618 -9.89016 -0.98443 -0.97976 -0.92139 -0.78683 -0.78178 -0.72362 -0.69764 -0.68992 -0.67896 -0.67410 -0.64206 -0.58990 -0.57179 -0.56223 -0.55363 -0.52102 -0.50152 -0.48821 -0.47857 -0.44960 -0.43702 -0.42504 -0.42190 -0.42088 -0.40942 -0.39691 -0.38548 -0.38266 -0.37761 -0.37356 -0.35820 -0.34939 -0.34872 -0.34230 -0.33149 -0.32008 -0.31497 -0.31270 -0.30154 -0.29584 -0.29130 -0.28577 -0.24296 -0.23558 -0.22888 -0.20839 -0.18879 -0.18843 -0.10264 -0.05129 -0.04490 -0.03525 -0.00273 0.02121 0.03504 0.04588 0.08167 0.08364 0.08873 0.10713 0.11823 0.12193 0.12896 0.13298 0.13613 0.14086 0.15106 0.16096 0.16234 0.16375 0.17204 0.18008 0.19061 0.19606 0.20715 0.21866 0.22338 0.22608 0.23894 0.24701 0.25486 0.26014 0.26187 0.27164 0.27773 0.27937 0.28769 0.29201 0.29836 0.30023 0.31248 0.31594 0.32470 0.33257 0.33299 0.34138 0.34849 0.35608 0.35920 0.36255 0.36969 0.37270 0.37632 0.38146 0.39321 0.39521 0.39809 0.40246 0.40558 0.41198 0.42012 0.42401 0.43108 0.43183 0.44577 0.45109 0.47157 0.47474 0.48307 0.49198 0.50266 0.51659 0.52335 0.52825 0.54393 0.55677 0.57069 0.60043 0.60624 0.61210 0.62302 0.64965 0.65927 0.67112 0.70309 0.70769 0.70804 0.71468 0.73450 0.74097 0.77219 0.77856 0.79269 0.82488 0.83712 0.85425 0.85525 0.88472 0.90644 0.92639 0.93755 0.95514 0.97320 0.98364 0.99132 1.00157 1.01915 1.03733 1.03914 1.06051 1.07003 1.08672 1.11093 1.12579 1.13651 1.14244 1.15451 1.18180 1.21261 1.23391 1.27688 1.29732 1.33896 1.41964 1.44550 1.45615 1.55153 1.69202 1.73384 1.77349 22.24715 22.38644 22.49409 22.50381 22.51758 22.56174 22.56647 22.57052 22.60677 22.65919 22.66297 22.71051 22.72568 22.76602 22.77242 22.79696 41.51053 41.54534 41.57073 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 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258777 -0.469467 -0.265481 0.491820 0.144580 -0.282273 -0.357105 -0.396503 0.105085 0.221794 0.322568 -0.343142 -0.364788 -0.370501 -0.322029 -0.406634 -0.260459 -0.204542 -0.536584 0.268410 0.238464 0.236907 0.289643 0.251335 0.242912 0.287188 0.212204 0.233171 0.230988 0.363016 0.225052 0.225100 0.248050 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 18 19 O O O C C C C C C C C C C C C C C C C -0.258777 -0.106451 -0.265481 0.491820 0.144580 -0.013863 -0.118641 -0.159596 0.105085 0.221794 0.322568 -0.053500 -0.113453 -0.127589 -0.034841 -0.194430 -0.027288 0.026446 0.161618 0.00000 -7.76287774e-01 -1.32083993e+00 -3.91467722e-03 4.27590949e+02 5.97261550e+00 1.86487985e+02 -1.99525490e+00 1.51783711e-01 7.63184513e+01 -6.8466 -0.0008 -0.0003 0.0003 0.7817 3.5622 12.3687 28.7506 44.5645 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9436 28.4274 44.5403 56.0554 103.9390 116.6584 148.8838 159.9436 187.0094 192.0339 241.2453 249.3386 251.6748 301.5583 362.8115 371.4968 376.6497 419.3662 426.4686 436.5466 447.4627 516.5713 525.6187 528.9150 541.4330 554.3194 631.5335 632.9988 667.1942 718.0261 731.0808 756.3970 768.4272 784.5927 814.8524 821.0911 838.5582 855.0474 884.2182 913.5406 949.8279 958.8746 971.1751 983.7026 998.5329 1003.5761 1022.5033 1024.2146 1056.4411 1081.2633 1112.3226 1114.5238 1155.6737 1157.1770 1172.5095 1179.8249 1202.2419 1219.6730 1233.4765 1246.4230 1287.9243 1296.5836 1317.4222 1337.7351 1382.3789 1390.8838 1426.6797 1432.8136 1436.8023 1467.5036 1471.8972 1480.6583 1501.6376 1505.7748 1567.5813 1591.8319 1608.7593 1618.3532 1631.3353 2965.4372 3055.8767 3095.7218 3105.3927 3129.1437 3130.6036 3139.4274 3143.5086 3152.0667 3166.1079 3169.3805 3170.1506 3188.6636 3568.8323 5.5057 3.7591 5.6653 5.3837 4.4565 3.8685 4.1408 4.4675 6.4631 1.8867 1.5602 3.9670 3.6034 6.3244 7.0466 3.4092 1.1962 2.9062 5.1523 3.5448 5.0509 2.5992 3.7310 4.0989 7.6200 4.5965 6.7479 6.8592 3.6631 5.6729 3.4081 2.0582 1.8972 6.4432 1.2991 6.3372 1.5908 1.4784 4.5811 1.8968 1.3992 1.3553 1.3595 8.8264 2.6461 1.3414 1.2225 3.5235 2.3781 2.0769 1.2600 1.3779 1.2674 1.3234 1.0823 1.2649 2.4797 1.8865 2.4244 2.3725 1.4830 1.6553 1.4227 2.1017 3.9729 5.8905 2.5989 3.5694 1.2012 1.0504 1.0813 2.4783 2.6264 6.9985 6.6389 6.4883 6.2851 6.1909 5.3291 1.0327 1.1042 1.0891 1.0889 1.0935 1.0955 1.0879 1.0881 1.0926 1.0941 1.1002 1.0966 1.0910 1.0657 0.0004 0.0018 0.0066 0.0100 0.0284 0.0310 0.0541 0.0673 0.1332 0.0410 0.0535 0.1453 0.1345 0.3389 0.5465 0.2772 0.1000 0.3011 0.5521 0.3980 0.5958 0.4086 0.6073 0.6756 1.3161 0.8321 1.5857 1.6193 0.9607 1.7232 1.0732 0.6938 0.6600 2.3369 0.5082 2.5173 0.6591 0.6368 2.1103 0.9327 0.7437 0.7342 0.7555 5.0322 1.5545 0.7960 0.7531 2.1777 1.5638 1.4306 0.9185 1.0084 0.9973 1.0441 0.8767 1.0374 2.1117 1.6534 2.1733 2.1717 1.4494 1.6395 1.4548 2.2159 4.4731 6.7140 3.1166 4.3174 1.4610 1.3328 1.3803 3.2013 3.4893 9.3493 9.6119 9.6867 9.5840 9.5532 8.3559 5.3504 6.0753 6.1494 6.1869 6.3085 6.3261 6.3171 6.3353 6.3961 6.4618 6.5112 6.4932 6.5357 7.9971 0.1758 3.2584 1.2184 0.5990 2.9339 4.2866 1.4607 1.6336 0.3405 0.2510 0.2068 3.5782 2.9358 8.8053 2.1375 16.7454 110.9474 0.0948 22.7891 0.3626 12.9803 34.8636 7.4976 10.8475 5.0798 34.4334 6.6702 9.2156 5.3281 6.8993 0.1756 44.6749 60.2101 7.9822 12.0306 26.2095 69.1220 0.6446 8.9071 5.6114 2.9848 1.1658 0.7439 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