Gaussian 09 GINC-KIMIK2073 CBGUSER 000185208 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,20,14,15,12,13,5,16,17,4,10,7,18,6,8,11,9,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s8;s6;s3s8s10;s7;s7;s8;s9;s12;s13;s2s16s17;s14;s15s19;s2;s4;s4;s5;s5;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20736.inp" -scrdir="/scratch/" chk=000185208.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185208 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 16 16 16 12 12 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 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 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 1.0078250 1.0078250 0 0 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 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 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 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 21 6 9 18 21 11 5 6 22 23 7 24 25 10 12 13 9 11 14 15 11 26 16 27 17 28 19 29 20 30 18 31 18 32 20 33 34 35 36 37 1.3924 1.3941 1.3782 1.4478 1.2147 1.5376 1.4944 1.1159 1.1123 1.5041 1.1104 1.1104 1.3452 1.408 1.4004 1.4006 1.4864 1.4076 1.4051 1.4684 1.0899 1.3892 1.0897 1.3984 1.0916 1.3916 1.0948 1.3912 1.0874 1.4111 1.0873 1.3995 1.0847 1.4074 1.0886 1.0914 1.0937 1.0978 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 18 5 5 5 6 6 22 4 4 4 7 7 24 1 1 4 5 5 12 9 9 11 1 1 8 6 6 11 3 3 8 7 7 16 7 7 17 8 8 19 9 9 20 12 12 18 13 13 18 2 2 16 14 14 20 15 15 19 2 2 2 35 35 36 1 2 4 4 4 4 4 4 5 5 5 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 20 20 20 21 21 21 21 21 21 9 21 6 22 23 22 23 23 7 24 25 24 25 25 4 10 10 12 13 13 11 14 14 8 15 15 11 26 26 8 10 10 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 16 17 17 20 33 33 19 34 34 35 36 37 36 37 37 118.0758 117.8125 112.3242 109.6081 110.0359 109.874 109.1386 105.6419 111.9127 110.0929 108.8722 110.4285 110.275 105.0249 107.6156 122.9917 129.3859 120.1005 120.3443 119.5548 120.2567 117.9489 121.7944 122.3697 114.6917 122.9385 122.7151 121.8132 115.4717 122.8552 123.5601 113.5845 120.6877 119.8417 119.4705 120.912 119.9577 119.1298 120.2267 118.4729 121.3004 117.6337 120.1833 122.1828 118.6696 121.8511 119.4793 118.4642 119.8281 121.7076 112.6092 125.6795 121.7113 120.4055 120.0641 119.5303 120.8467 119.6515 119.5019 110.357 101.7736 110.3487 110.9913 111.9476 110.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 6 6 21 21 18 18 18 6 6 6 22 22 22 23 23 23 5 5 22 22 23 23 4 4 24 24 25 25 1 1 4 4 5 5 13 13 5 5 12 12 11 11 14 14 9 9 14 14 9 9 11 11 1 1 8 8 6 6 26 26 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 9 9 18 18 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 4 10 8 15 16 17 35 36 37 7 24 25 7 24 25 7 24 25 1 10 1 10 1 10 12 13 12 13 12 13 11 26 11 26 16 27 16 27 17 28 17 28 1 15 1 15 3 10 3 10 19 29 19 29 20 30 20 30 3 8 3 8 18 31 18 31 18 32 18 32 20 33 20 33 19 34 19 34 2 17 2 17 2 16 2 16 15 34 15 34 179.7136 0.583 -0.1907 179.8905 179.8474 -0.183 -62.0104 -179.8915 62.2395 -68.2718 54.9409 169.5715 54.1672 177.3799 -67.9895 169.9255 -66.8618 47.7688 126.4355 -54.5079 4.1471 -176.7964 -111.2519 67.8047 -88.7987 90.9573 148.1785 -32.0655 32.552 -147.692 -0.9721 179.0667 -179.9 0.1388 179.9764 -0.0216 0.2185 -179.7796 -179.9764 -0.2561 -0.2191 179.5013 0.1871 -179.9007 -179.8536 0.0585 179.364 -0.4912 -0.5937 179.5511 -0.0138 179.9742 179.9448 -0.0672 179.8748 -0.3036 -0.0435 179.7781 -178.9722 0.8819 0.9913 -179.1546 -0.1067 179.9189 179.8913 -0.0831 0.1077 179.9767 -179.6149 0.2541 -0.0435 179.96 179.9689 -0.0276 -0.0162 179.9736 -179.834 0.1559 179.965 -0.006 -0.06 179.969 -179.9611 0.0059 0.1725 -179.8605 0.0594 -179.9305 -179.9441 0.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11023 LenP2D= 35329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00190 0.00330 0.01065 0.01191 0.01511 0.01669 0.01830 0.01847 0.01939 0.01984 0.02013 0.02026 0.02049 0.02060 0.02066 0.02072 0.02094 0.02102 0.02106 0.02111 0.02120 0.02141 0.02145 0.02151 0.02229 0.02359 0.04242 0.04257 0.04591 0.05263 0.05535 0.09320 0.09535 0.09953 0.10594 0.12565 0.13059 0.15096 0.15900 0.15966 0.15997 0.16000 0.16002 0.16004 0.16009 0.16041 0.16062 0.16089 0.16382 0.20075 0.21643 0.21920 0.22050 0.22458 0.23016 0.23124 0.23847 0.24035 0.24347 0.24950 0.24995 0.25196 0.25427 0.26108 0.29539 0.31784 0.32087 0.32357 0.32435 0.32529 0.32817 0.33462 0.33933 0.34016 0.34270 0.34387 0.34503 0.34649 0.34724 0.34831 0.34929 0.35005 0.35118 0.35229 0.35362 0.36181 0.39844 0.39973 0.41155 0.41556 0.41993 0.44294 0.44560 0.44914 0.45285 0.45325 0.46037 0.46300 0.46335 0.47061 0.49755 0.52815 0.56131 0.76039 RFO step: Lambda=-2.75841227D-08. 1 2 0.00115649 0.00000065 0.00000042 0.00000008 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 R35 R36 R37 R38 R39 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.64665 2.66695 2.65480 2.76721 2.41196 2.96398 2.84682 2.08728 2.08898 2.87334 2.08975 2.09241 2.59993 2.68683 2.67251 2.68165 2.81777 2.68315 2.66711 2.77034 2.06646 2.65622 2.07397 2.67340 2.07326 2.65491 2.06958 2.65934 2.06683 2.68039 2.06805 2.67581 2.06763 2.68860 2.06905 2.06976 2.09311 2.07851 2.09306 2.07724 2.04859 1.97051 1.90986 1.89461 1.89928 1.90283 1.88493 1.98581 1.89113 1.86822 1.92373 1.92304 1.86737 1.95213 2.12704 2.20348 2.10707 2.11789 2.05805 2.10051 2.06302 2.11966 2.12189 2.02983 2.13146 2.14564 2.08094 2.05661 2.13860 2.15061 1.99397 2.11838 2.08718 2.07761 2.12378 2.08394 2.07546 2.10407 2.04822 2.13090 2.06891 2.08394 2.13031 2.09065 2.12276 2.06976 2.08207 2.08424 2.11687 2.01247 2.17728 2.09342 2.09474 2.09778 2.09067 2.10416 2.08538 2.09364 1.94397 1.83547 1.94326 1.91452 1.91116 1.91410 -3.09369 0.01472 -0.01164 3.13160 -3.13429 0.00210 -1.06826 -3.14093 1.07044 -1.10345 1.04271 3.05107 1.01460 -3.12242 -1.11405 3.06788 -1.06915 0.93922 1.69404 -1.41261 -0.43000 2.74654 -2.48197 0.69457 -1.36109 1.75995 2.79388 -0.36827 0.73695 -2.42520 -0.01030 3.13187 3.09310 -0.04792 3.11677 -0.02936 -0.00496 3.13210 -3.11606 0.02530 0.00554 -3.13629 0.00415 -3.13918 -3.13738 0.00247 3.13909 0.00056 -0.00257 -3.14109 -0.00099 3.13965 3.14067 -0.00188 3.13798 -0.00945 -0.00196 3.13379 -3.13608 0.00242 0.00495 -3.13973 0.00040 3.13570 -3.13668 -0.00137 -0.00153 -3.14081 3.14029 0.00102 -0.00092 3.14033 -3.14152 -0.00027 -0.00004 3.14098 -3.13563 0.00539 3.14041 0.00376 0.00491 -3.13174 -3.13935 -0.00320 -0.00012 3.13603 0.00146 -3.13955 -3.13980 0.00238 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00003 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00014 -0.00013 0.00002 0.00004 0.00002 0.00014 -0.00011 -0.00011 -0.00013 -0.00007 -0.00019 -0.00018 -0.00012 -0.00024 -0.00023 -0.00009 -0.00021 -0.00020 0.00046 0.00044 0.00049 0.00047 0.00055 0.00053 0.00146 0.00121 0.00149 0.00124 0.00153 0.00128 0.00024 0.00005 0.00026 0.00007 -0.00009 -0.00015 0.00015 0.00009 0.00018 0.00004 -0.00006 -0.00020 -0.00004 -0.00005 -0.00005 -0.00007 -0.00033 0.00013 -0.00031 0.00015 0.00011 0.00001 0.00009 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00023 -0.00024 0.00042 -0.00004 -0.00016 -0.00008 -0.00010 -0.00002 -0.00002 -0.00014 0.00013 0.00001 -0.00008 -0.00005 0.00003 0.00005 0.00003 -0.00001 -0.00001 -0.00005 0.00019 0.00008 0.00011 0.00000 -0.00011 0.00001 0.00001 0.00013 0.00000 0.00005 -0.00002 0.00002 2.64656 2.66701 2.65479 2.76719 2.41199 2.96401 2.84682 2.08730 2.08895 2.87332 2.08971 2.09243 2.59997 2.68681 2.67253 2.68164 2.81777 2.68314 2.66706 2.77025 2.06645 2.65623 2.07399 2.67337 2.07325 2.65492 2.06958 2.65935 2.06684 2.68038 2.06806 2.67581 2.06763 2.68858 2.06905 2.06976 2.09312 2.07851 2.09307 2.07719 2.04852 1.97057 1.90984 1.89468 1.89923 1.90277 1.88492 1.98581 1.89118 1.86822 1.92361 1.92312 1.86735 1.95206 2.12710 2.20348 2.10716 2.11783 2.05801 2.10052 2.06301 2.11965 2.12188 2.02980 2.13150 2.14562 2.08087 2.05669 2.13857 2.15065 1.99397 2.11838 2.08722 2.07758 2.12382 2.08390 2.07546 2.10405 2.04819 2.13094 2.06889 2.08399 2.13029 2.09069 2.12274 2.06975 2.08206 2.08426 2.11686 2.01253 2.17725 2.09340 2.09475 2.09778 2.09066 2.10417 2.08536 2.09365 1.94397 1.83547 1.94330 1.91452 1.91113 1.91411 -3.09384 0.01459 -0.01161 3.13164 -3.13426 0.00223 -1.06837 -3.14104 1.07032 -1.10352 1.04252 3.05089 1.01449 -3.12266 -1.11428 3.06779 -1.06936 0.93902 1.69450 -1.41217 -0.42951 2.74701 -2.48142 0.69510 -1.35962 1.76117 2.79537 -0.36703 0.73848 -2.42392 -0.01006 3.13191 3.09336 -0.04786 3.11668 -0.02951 -0.00481 3.13219 -3.11588 0.02533 0.00548 -3.13650 0.00411 -3.13923 -3.13744 0.00240 3.13876 0.00070 -0.00288 -3.14094 -0.00088 3.13966 3.14075 -0.00189 3.13797 -0.00942 -0.00196 3.13384 -3.13585 0.00219 0.00537 -3.13978 0.00023 3.13562 -3.13679 -0.00139 -0.00155 -3.14095 3.14042 0.00102 -0.00100 3.14028 -3.14149 -0.00022 0.00000 3.14096 -3.13564 0.00533 3.14060 0.00384 0.00502 -3.13174 -3.13946 -0.00319 -0.00011 3.13616 0.00146 -3.13950 -3.13982 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004355 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.534731e-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 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 21 6 9 18 21 11 5 6 22 23 7 24 25 10 12 13 9 11 14 15 11 26 16 27 17 28 19 29 20 30 18 31 18 32 20 33 34 35 36 37 1.4005 1.4113 1.4049 1.4643 1.2764 1.5685 1.5065 1.1045 1.1054 1.5205 1.1058 1.1073 1.3758 1.4218 1.4142 1.4191 1.4911 1.4199 1.4114 1.466 1.0935 1.4056 1.0975 1.4147 1.0971 1.4049 1.0952 1.4073 1.0937 1.4184 1.0944 1.416 1.0941 1.4227 1.0949 1.0953 1.1076 1.0999 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 18 5 5 5 6 6 22 4 4 4 7 7 24 1 1 4 5 5 12 9 9 11 1 1 8 6 6 11 3 3 8 7 7 16 7 7 17 8 8 19 9 9 20 12 12 18 13 13 18 2 2 16 14 14 20 15 15 19 2 2 2 35 35 36 1 2 4 4 4 4 4 4 5 5 5 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 20 20 20 21 21 21 21 21 21 9 21 6 22 23 22 23 23 7 24 25 24 25 25 4 10 10 12 13 13 11 14 14 8 15 15 11 26 26 8 10 10 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 16 17 17 20 33 33 19 34 34 35 36 37 36 37 37 119.0171 117.3753 112.9016 109.427 108.553 108.8208 109.0243 107.9983 113.7787 108.3539 107.0413 110.2218 110.1819 106.9924 111.8485 121.8705 126.2501 120.7262 121.3463 117.9174 120.3501 118.2024 121.4475 121.5755 116.3005 122.1239 122.9362 119.2289 117.8349 122.5327 123.2211 114.2459 121.3741 119.5869 119.0385 121.6836 119.4012 118.9151 120.5541 117.3545 122.0914 118.54 119.4011 122.058 119.7857 121.625 118.5883 119.294 119.4184 121.2875 115.3062 124.7489 119.9442 120.0198 120.1938 119.7864 120.5596 119.4835 119.9569 111.3813 105.1649 111.3408 109.6937 109.5017 109.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 9 9 6 6 21 21 18 18 18 6 6 6 22 22 22 23 23 23 5 5 22 22 23 23 4 4 24 24 25 25 1 1 4 4 5 5 13 13 5 5 12 12 11 11 14 14 9 9 14 14 9 9 11 11 1 1 8 8 6 6 26 26 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 9 9 18 18 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 4 10 8 15 16 17 35 36 37 7 24 25 7 24 25 7 24 25 1 10 1 10 1 10 12 13 12 13 12 13 11 26 11 26 16 27 16 27 17 28 17 28 1 15 1 15 3 10 3 10 19 29 19 29 20 30 20 30 3 8 3 8 18 31 18 31 18 32 18 32 20 33 20 33 19 34 19 34 2 17 2 17 2 16 2 16 15 34 15 -177.2555 0.8432 -0.6668 179.4274 -179.5813 0.1201 -61.2067 -179.9622 61.332 -63.2232 59.7428 174.8137 58.1325 -178.9015 -63.8306 175.7763 -61.2576 53.8132 97.0614 -80.9364 -24.637 157.3652 -142.2064 39.7958 -77.9845 100.8379 160.0775 -21.1001 42.2241 -138.9535 -0.5902 179.4427 177.2214 -2.7457 178.5777 -1.6823 -0.2841 179.4559 -178.5372 1.4493 0.3172 -179.6963 0.2377 -179.862 -179.7588 0.1415 179.8566 0.0323 -0.147 -179.9713 -0.0567 179.8888 179.9469 -0.1076 179.793 -0.5416 -0.1123 179.5532 -179.6841 0.1389 0.2835 -179.8935 0.0227 179.6627 -179.7186 -0.0787 -0.0879 -179.9552 179.9255 0.0582 -0.0529 179.9276 -179.9957 -0.0153 -0.0021 179.9647 -179.6582 0.3085 179.9321 0.2153 0.2812 -179.4356 -179.8716 -0.1832 -0.0069 179.6816 0.0835 -179.8831 -179.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 264.19079999999985 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3.454157 1.094143 2.193473 6.451135 6.055669 2.588926 5.902880 6.561836 4.757239 5.501129 6.256376 5.014892 2.482611 6.848684 5.432010 4.348265 0.000000 5.310006 8.410517 5.000059 7.578716 8.302941 6.149321 7.936955 3.445736 3.899852 5.922470 4.709649 8.492106 7.359635 2.172519 3.445044 8.515730 7.375750 7.974236 1.094894 2.184188 8.252560 7.742008 8.228061 8.373228 9.355767 6.872520 9.134491 7.163392 2.537475 4.365004 9.162465 7.196068 0.000000 4.562829 6.950867 6.217087 6.965429 7.677677 5.810254 7.062365 3.933786 3.417353 6.158121 5.424717 7.209913 6.708812 3.439688 2.167304 7.031834 6.511384 6.677495 2.186340 1.095271 7.047074 6.792961 7.791095 8.064069 8.619103 7.241937 7.752046 6.897892 4.364895 2.526991 7.448426 6.558910 2.513576 0.000000 6.121388 2.133958 8.233557 7.259176 6.637044 6.849211 5.205147 6.659298 6.006951 7.427588 7.402950 5.124855 4.226255 6.965702 5.670845 4.096430 2.872728 2.775159 6.681347 6.034778 1.107627 7.291405 8.327908 6.893760 7.358141 8.173707 6.126307 4.744588 7.689944 5.485579 4.524442 2.379327 7.226641 6.138057 0.000000 7.500739 2.048601 9.953628 8.403901 7.645239 8.231484 6.134540 8.339784 7.553161 8.951462 9.070925 5.717052 5.368723 8.701163 7.131440 4.433558 3.961448 3.329079 8.344482 7.560111 1.099902 8.306969 9.474695 8.005251 8.175886 9.657117 6.596064 6.050361 9.465710 6.746351 4.490076 3.682633 8.874933 7.529748 1.804916 0.000000 7.014375 2.133438 9.020256 7.611184 6.644923 7.471720 5.204471 7.765958 7.162365 8.041376 8.236349 5.120995 4.227215 8.250704 7.075485 4.092187 2.875490 2.775419 8.180009 7.606358 1.107601 7.726420 8.617416 6.808887 7.194555 8.604844 6.119386 4.746155 8.901023 6.875131 4.515644 2.384555 8.789879 7.825022 1.809066 1.804631 0.000000 0.4244787 0.2083299 0.1641185 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= 233 233 233 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11100 LenP2D= 35595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.616825760038 -919.727984475445 -0.111158715406 -919.781103092643 -0.053118617199 -919.267334837962 0.513768254681 -919.925176167337 -0.657841329375 -919.963011054600 -0.037834887262 -919.967256236973 -0.004245182373 -919.967381793891 -0.000125556919 -919.967434018609 -0.000052224717 -919.967440232814 -0.000006214206 -919.967492850145 -0.000052617330 -919.967497173520 -0.000004323375 -919.967495104949 0.000002068570 -919.967497387707 -0.000002282758 -919.967497475205 -0.000000087498 -919.967497476196 -0.000000000990 -919.967497476381 -0.000000000185 -919.967497476423 -0.000000000043 -919.967497476423 0.000000000000 -919.967497476 19 9.164640612639e+02 -5.256712758146e+03 1.864106375944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90045932e-01 4.97109603e-01 -8.20021925e-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 34 35 36 37 8 8 8 6 6 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 1 1 -0.001140682 0.001791096 0.001414645 0.009053075 0.006885083 -0.002806814 -0.040847076 -0.005318781 0.074993580 -0.000030067 -0.014141895 -0.009507835 0.004469960 -0.015097307 0.005037483 0.014089655 -0.001501368 -0.029323486 -0.003563344 -0.009511686 0.002039174 -0.000627239 -0.002276615 0.003873240 0.004058083 0.004231573 -0.012366811 -0.012086891 -0.001762576 0.021409111 0.035965458 0.004298900 -0.065922164 0.000393897 -0.003653374 -0.004632482 -0.004868043 -0.001235597 0.004191917 -0.005484526 0.000137932 0.009069341 0.001310620 -0.001599836 -0.000116908 -0.001202161 -0.000332060 -0.000217612 -0.000510708 0.004814782 0.003745425 0.007415512 -0.001867737 -0.009757259 -0.006734971 0.007131307 0.003020078 -0.001762123 0.010119645 -0.008586668 0.010465274 0.002946782 -0.008137755 -0.003871239 0.000014987 0.007594692 0.001042445 0.000700466 0.002103579 -0.000849882 0.001508420 -0.002196470 -0.001238996 0.002264333 -0.000935744 0.003030493 -0.003137603 -0.000975094 0.000578246 -0.003885953 -0.003170041 -0.001377443 -0.001607399 0.001823404 0.000541378 -0.001280707 0.000557966 0.002447466 -0.000992376 -0.002974334 0.003600894 0.002187299 -0.001432427 -0.000626246 0.004273579 0.004722170 -0.002784274 0.003267715 0.000888701 -0.000223464 0.002067841 -0.001981314 -0.006971556 0.005337573 0.003102597 -0.001088383 0.005511329 0.006136503 -0.000573142 -0.000287773 0.009317614 0.074993580 0.012383619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.981124344807 -919.981293094327 -0.000168749520 -919.981292170513 0.000000923814 -919.981641487374 -0.000349316862 -919.981637071467 0.000004415907 -919.981643556875 -0.000006485408 -919.981645113729 -0.000001556854 -919.981645133064 -0.000000019335 -919.981645135225 -0.000000002162 -919.981645135440 -0.000000000215 -919.981645135454 -0.000000000014 -919.981645135 11 9.154321458041e+02 -5.251449492193e+03 1.862103881136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.838556 -18.793075 -18.731962 -9.994743 -9.986993 -9.979225 -9.964785 -9.952117 -9.927619 -9.926524 -9.923582 -9.923181 -9.919068 -9.918155 -9.915252 -9.913081 -9.911721 -9.907927 -9.907783 -9.907617 -9.904322 -1.022856 -0.968264 -0.924955 -0.797582 -0.781221 -0.755454 -0.721230 -0.704807 -0.690596 -0.681610 -0.670715 -0.638341 -0.605516 -0.591032 -0.564477 -0.555188 -0.543264 -0.520794 -0.505184 -0.480853 -0.479353 -0.452378 -0.435600 -0.432348 -0.423589 -0.420519 -0.413439 -0.404377 -0.401067 -0.398413 -0.383758 -0.381505 -0.376292 -0.370692 -0.359559 -0.350076 -0.344355 -0.341081 -0.334110 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85931 0.94999 0.90321 1.20573 1.01371 1.21957 0.38740 0.17961 0.40716 1.13233 0.85936 0.94532 0.90177 1.23107 1.03907 1.15847 0.42508 0.23168 0.34437 1.13254 0.85917 0.97412 0.86673 1.04441 1.30239 1.01713 0.30809 0.45240 0.29874 1.17426 0.81416 0.72385 0.69177 0.86587 0.90514 0.91004 0.11098 0.16683 0.17371 1.17428 0.81417 0.72290 0.69186 0.86760 0.89410 0.90416 0.14144 0.15161 0.20714 1.17456 0.81383 0.78144 0.33225 0.89582 0.76077 0.82967 0.04452 -0.10488 0.08748 1.17437 0.81400 0.75227 0.39469 0.83876 0.86920 0.88201 0.03702 -0.09441 -0.17205 1.17431 0.81382 0.75092 0.46334 0.85975 0.91789 0.84729 -0.00514 -0.03847 0.02935 1.17443 0.81373 0.77261 0.35245 0.82610 0.82641 0.88579 0.09348 -0.00289 0.08150 1.17430 0.81404 0.74379 0.55529 0.86223 0.92857 0.85856 0.13110 0.22772 0.16658 1.17453 0.81389 0.78479 0.29624 0.80992 0.90477 0.79127 0.11629 0.04234 0.12002 1.17439 0.81405 0.75121 0.55219 0.83308 0.88995 0.88772 0.14650 0.15391 0.17194 1.17440 0.81400 0.75095 0.56904 0.83694 0.87852 0.89246 0.22039 0.11140 0.16346 1.17439 0.81401 0.75544 0.56349 0.86125 0.89680 0.84974 0.19304 0.05456 0.19364 1.17434 0.81407 0.75083 0.54456 0.87946 0.89228 0.85856 0.18239 0.05127 0.20960 1.17435 0.81410 0.74958 0.54351 0.85820 0.88321 0.88532 0.20704 0.08741 0.15322 1.17432 0.81413 0.74617 0.52657 0.84468 0.90084 0.89092 0.16226 0.13524 0.15854 1.17448 0.81404 0.77620 0.32418 0.81947 0.78182 0.92459 0.10086 -0.00508 -0.02987 1.17440 0.81415 0.75331 0.53974 0.85433 0.92186 0.83289 0.13623 0.11695 0.10452 1.17444 0.81414 0.75801 0.53541 0.84064 0.92080 0.83487 0.07215 0.12478 0.13275 1.17435 0.81432 0.74820 0.68688 0.97000 0.84773 0.81729 0.20691 0.15240 0.12062 0.50921 0.24931 0.51015 0.25846 0.51380 0.25900 0.51237 0.26542 0.50815 0.23188 0.51644 0.25536 0.51566 0.24954 0.50894 0.21095 0.51034 0.22491 0.51185 0.24000 0.51550 0.24352 0.51502 0.24967 0.51495 0.24908 0.51168 0.26672 0.51313 0.24232 0.51168 0.26706 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 34 35 36 37 O O O C C 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 H H -0.258012 -0.268538 -0.255720 -0.536595 -0.569265 0.384532 0.504123 0.186925 0.176377 -0.462172 0.145935 -0.374941 -0.411576 -0.356344 -0.357362 -0.355930 -0.353671 0.319321 -0.248365 -0.207976 -0.538697 0.241481 0.231394 0.227203 0.222213 0.259971 0.228197 0.234798 0.280116 0.264758 0.248149 0.240984 0.235310 0.235969 0.221604 0.244545 0.221258 0.00000 1.11752550e+00 5.95614502e-01 -5.67674801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8405 1.5139 -1.4429 3.5273 -140.1268 -100.8952 -121.2896 -6.5521 11.3350 7.8727 -19.3562 19.8753 -0.5191 -6.5521 11.3350 7.8727 31.2140 10.7821 -13.8977 1.1393 65.0361 -23.8292 38.6383 13.3098 -5.1242 13.7474 -6073.7016 -2331.7655 -841.9224 -162.2705 88.8053 -28.2598 4.5449 -25.9470 10.8345 -1236.7249 -1125.5920 -544.0129 174.1100 46.7757 -19.8140 0 -919.9816451 7.95E-9 1.495E-5 -14.3908888,14.7767962,-0.3859075,-4.8713069,8.4272931,5.8531769 C01 [X(C18H16O3)] 1.1175255 0.5956145 -0.5676748 @ 0.000029787 -0.000052212 0.000001219 -0.000006933 0.000005696 -0.000011877 0.000010142 0.000016434 0.000028118 -0.000013080 0.000001488 0.000012820 0.000002694 0.000005578 0.000013472 -0.000005944 0.000018538 -0.000019078 0.000016800 -0.000035656 -0.000011483 0.000011951 0.000003742 0.000010070 -0.000027208 0.000040463 0.000011444 -0.000020351 0.000022068 0.000056286 -0.000022135 -0.000033893 -0.000049787 -0.000025375 0.000002965 0.000008107 0.000012377 0.000023185 0.000012901 0.000003396 0.000007987 0.000012130 0.000009005 -0.000029813 0.000001528 -0.000004482 -0.000000497 0.000008740 -0.000006299 -0.000010187 0.000001658 0.000015066 0.000003841 -0.000016380 0.000007847 0.000000819 -0.000011747 -0.000011812 0.000001397 0.000003576 0.000008363 -0.000009565 -0.000014504 0.000001941 0.000000155 -0.000003405 -0.000011392 0.000014471 0.000005787 0.000009356 0.000011208 -0.000003189 -0.000005842 -0.000008799 0.000009155 0.000004741 0.000004607 0.000003966 -0.000000681 -0.000006153 -0.000004312 0.000003306 0.000004121 -0.000004791 0.000002536 0.000001180 0.000002349 -0.000002970 -0.000000306 -0.000004702 0.000001490 -0.000008017 -0.000005808 0.000003227 0.000006360 -0.000005961 0.000002717 0.000003372 -0.000002424 0.000002636 -0.000003614 -0.000003479 -0.000000003 0.000000609 -0.000009151 0.000003498 -0.000003704 -0.000014579 0.000001630 0.000002129 -0.000006670 264.19079999999985 AuxInfo=1/0/N:21,19,20,14,15,12,13,5,16,17,4,10,7,18,6,8,11,9,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s8;s6;s3s8s10;s7;s7;s8;s9;s12;s13;s2s16s17;s14;s15s19;s2;s4;s4;s5;s5;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000185208 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,20,14,15,12,13,5,16,17,4,10,7,18,6,8,11,9,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s8;s6;s3s8s10;s7;s7;s8;s9;s12;s13;s2s16s17;s14;s15s19;s2;s4;s4;s5;s5;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21943.inp" -scrdir="/scratch/" chk=000185208-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185208 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 16 16 16 12 12 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 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 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 1.0078250 1.0078250 0 0 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 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 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| 0.000162 0.000040 0.079818 0.028345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.9318308731 242 568 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,20,14,15,12,13,5,16,17,4,10,7,18,6,8,11,9,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s8;s6;s3s8s10;s7;s7;s8;s9;s12;s13;s2s16s17;s14;s15s19;s2;s4;s4;s5;s5;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.912228 0.000000 4.189015 8.819279 0.000000 2.408608 6.537656 4.984169 0.000000 3.346424 5.771672 5.632492 1.568468 0.000000 1.400546 6.564480 3.664239 1.506473 2.562921 0.000000 3.333578 4.252018 6.104182 2.587510 1.520506 3.127729 0.000000 2.470385 7.200229 2.428874 4.331149 5.130093 2.833784 5.156647 0.000000 1.411288 6.262429 3.697475 3.731705 4.574255 2.422978 4.401884 1.419066 0.000000 2.426774 7.443511 2.414231 2.571672 3.376485 1.375823 4.062370 2.483519 2.812381 0.000000 2.912699 7.810564 1.276354 3.919436 4.669294 2.497058 5.060667 1.491099 2.524964 1.465999 0.000000 3.884952 3.685496 7.282684 3.333820 2.557859 4.034210 1.421812 6.003530 4.985137 5.184086 6.147314 0.000000 3.625634 3.763622 5.743545 3.537653 2.559150 3.539388 1.414229 4.847939 4.299604 4.148665 4.821523 2.429911 0.000000 3.744854 7.848140 2.921398 5.745697 6.497295 4.252301 6.391501 1.419863 2.436016 3.810930 2.539390 7.182150 5.906184 0.000000 2.397666 6.028583 4.902130 4.798303 5.570698 3.684653 5.111887 2.477042 1.411371 4.221393 3.834631 5.378744 4.963953 2.841130 0.000000 4.585425 2.385170 8.016049 4.596563 3.856498 5.031669 2.465409 6.504378 5.422627 6.139425 6.883609 1.405612 2.816188 7.503492 5.506802 0.000000 4.371895 2.499258 6.640539 4.756671 3.866952 4.648477 2.470442 5.449549 4.798006 5.293393 5.724939 2.823457 1.414701 6.283317 5.100489 2.453954 0.000000 4.799278 1.404859 7.731428 5.187798 4.370764 5.291110 2.850493 6.253774 5.335549 6.186607 6.698324 2.443031 2.442672 7.085718 5.369461 1.418402 1.415977 0.000000 4.215346 7.671071 4.324500 6.491438 7.236819 5.075476 6.904600 2.453147 2.804986 4.934283 3.826181 7.469145 6.408236 1.404921 2.457750 7.574045 6.520721 7.118575 0.000000 3.687290 6.794675 5.141126 6.090652 6.835668 4.844523 6.345060 2.838524 2.422855 5.095377 4.329449 6.663587 5.991308 2.449091 1.407261 6.657269 5.978222 6.319260 1.422745 0.000000 6.598616 1.464343 8.947018 7.435586 6.647485 7.244150 5.154041 7.430272 6.692500 7.921660 8.073853 4.893147 4.302131 7.872931 6.421054 3.725113 2.888519 2.451490 7.649190 6.934395 0.000000 2.448628 6.377738 5.771549 1.104541 2.198303 2.136140 2.826249 4.737163 3.851334 3.410015 4.615732 3.080884 3.954388 6.102507 4.661955 4.295893 4.973601 5.109562 6.648824 6.033526 7.421011 0.000000 3.260643 7.598864 5.111857 1.105443 2.187568 2.139427 3.515729 4.882086 4.486831 2.779513 4.212196 4.270978 4.464749 6.292220 5.637147 5.598821 5.758418 6.232970 7.159289 6.877428 8.494591 1.787896 0.000000 3.820357 6.267589 5.175185 2.185253 1.105849 2.797181 2.167312 5.121239 4.860924 3.148546 4.405176 3.445005 2.675517 6.449913 5.998084 4.617867 4.080459 4.872404 7.345734 7.148113 6.954665 3.096749 2.507541 0.000000 4.254938 6.232981 6.605989 2.168877 1.107257 3.481255 2.167864 6.173863 5.562691 4.308844 5.674988 2.757555 3.375258 7.558465 6.502748 4.126074 4.575186 4.871208 8.279986 7.815043 7.229105 2.518376 2.438766 1.778933 0.000000 3.407931 8.112798 2.677771 2.813153 3.438880 2.134938 4.417237 3.480720 3.905696 1.093521 2.200454 5.633056 4.571326 4.717359 5.313977 6.706960 5.843350 6.797866 5.927956 6.172340 8.597131 3.806278 2.653632 2.957437 4.222878 0.000000 4.233450 4.547498 7.809685 3.321125 2.763366 4.313935 2.183337 6.553077 5.474321 5.555752 6.647611 1.097499 3.428219 7.793173 5.869547 2.162835 3.920898 3.432726 8.085422 7.222909 5.852343 2.818226 4.105225 3.792949 2.603130 5.936495 0.000000 3.796821 4.660109 5.014581 3.676889 2.765283 3.448916 2.174198 4.528355 4.308504 3.685483 4.264221 3.427869 1.097122 5.554886 5.171736 3.913281 2.169327 3.431935 6.246887 6.076491 4.953689 4.347952 4.457058 2.444412 3.680732 3.983955 4.340652 0.000000 4.619496 8.690610 2.583860 6.388175 7.101479 4.883892 7.106907 2.155099 3.416215 4.157065 2.717563 8.019738 6.547568 1.095176 3.935835 8.389849 6.984516 7.910589 2.192734 3.456386 8.616432 6.869197 6.818131 6.903001 8.166369 4.888912 8.649980 6.038846 0.000000 2.592520 5.547924 5.842718 4.815632 5.539772 3.990552 4.947341 3.456608 2.168828 4.813020 4.693533 4.923404 4.974034 3.934534 1.093723 4.939817 4.992285 4.970991 3.461464 2.193287 6.117995 4.449964 5.721773 6.143832 6.362330 5.878582 5.323455 5.403198 5.028946 0.000000 5.338105 2.561311 8.989319 5.378787 4.744318 5.892294 3.464241 7.347789 6.166572 7.076787 7.820834 2.187824 3.910344 8.305006 6.073577 1.094366 3.435591 2.166806 8.247632 7.205498 4.022268 4.901006 6.346906 5.587321 4.862028 7.667638 2.512328 5.007368 9.242756 5.350503 0.000000 4.988692 2.793565 6.685291 5.589929 4.730824 5.275687 3.451543 5.604398 5.151018 5.707043 5.911008 3.917423 2.172354 6.242599 5.400567 3.454158 1.094143 2.193473 6.451135 6.055668 2.588926 5.902880 6.561837 4.757239 5.501129 6.256375 5.014893 2.482611 6.848684 5.432010 4.348266 0.000000 5.310006 8.410517 5.000059 7.578717 8.302941 6.149322 7.936956 3.445737 3.899853 5.922470 4.709649 8.492107 7.359635 2.172520 3.445044 8.515730 7.375750 7.974236 1.094894 2.184189 8.252560 7.742009 8.228062 8.373228 9.355767 6.872520 9.134491 7.163392 2.537476 4.365004 9.162466 7.196068 0.000000 4.562829 6.950867 6.217087 6.965429 7.677677 5.810255 7.062366 3.933787 3.417353 6.158120 5.424716 7.209913 6.708812 3.439688 2.167305 7.031834 6.511384 6.677495 2.186340 1.095271 7.047075 6.792962 7.791096 8.064069 8.619102 7.241937 7.752046 6.897892 4.364896 2.526992 7.448427 6.558910 2.513575 0.000000 6.121388 2.133958 8.233556 7.259176 6.637045 6.849211 5.205147 6.659298 6.006952 7.427588 7.402950 5.124855 4.226254 6.965702 5.670846 4.096430 2.872728 2.775159 6.681348 6.034778 1.107627 7.291406 8.327909 6.893759 7.358140 8.173707 6.126306 4.744587 7.689945 5.485579 4.524442 2.379327 7.226642 6.138058 0.000000 7.500740 2.048601 9.953628 8.403901 7.645239 8.231485 6.134540 8.339784 7.553161 8.951462 9.070925 5.717052 5.368723 8.701163 7.131441 4.433558 3.961448 3.329080 8.344483 7.560111 1.099903 8.306969 9.474696 8.005251 8.175886 9.657117 6.596064 6.050361 9.465710 6.746351 4.490076 3.682633 8.874933 7.529748 1.804916 0.000000 7.014374 2.133437 9.020255 7.611184 6.644924 7.471720 5.204471 7.765957 7.162365 8.041376 8.236349 5.120995 4.227215 8.250704 7.075484 4.092187 2.875490 2.775419 8.180009 7.606357 1.107601 7.726420 8.617416 6.808887 7.194554 8.604844 6.119385 4.746154 8.901023 6.875130 4.515643 2.384555 8.789879 7.825022 1.809064 1.804631 0.000000 C18H16O3 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 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,20,14,15,12,13,5,16,17,4,10,7,18,6,8,11,9,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;;s1s8;s6;s3s8s10;s7;s7;s8;s9;s12;s13;s2s16s17;s14;s15s19;s2;s4;s4;s5;s5;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4244787 0.2083299 0.1641185 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= 12561 NPrTT= 64750 LenC2= 11100 LenP2D= 35595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.639996546272 -919.620357629926 0.019638916346 -919.523086255821 0.097271374104 -919.650165946675 -0.127079690853 -919.934400814313 -0.284234867638 -919.962688766560 -0.028287952247 -919.978231074698 -0.015542308139 -919.980868761147 -0.002637686449 -919.981326856848 -0.000458095700 -919.981361699398 -0.000034842550 -919.981366439808 -0.000004740411 -919.981671197720 -0.000304757912 -919.981673976133 -0.000002778413 -919.981669771387 0.000004204746 -919.981675715708 -0.000005944321 -919.981675965091 -0.000000249384 -919.981675972746 -0.000000007655 -919.981675973378 -0.000000000632 -919.981675973443 -0.000000000065 -919.981675973461 -0.000000000018 -919.981675973 20 9.154318448215e+02 -5.251448892163e+03 1.862103540495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.63D+02 1.12D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.79D+02 2.51D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 8.91D-01 8.34D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 7.44D-04 3.40D-03. 83 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.98D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.70D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.26D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.993 7.619 236.041 -41.782 -2.100 161.281 367.069 30.122 444.311 -164.335 -12.669 372.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4596.600S 2017-10-11T00:39:07.000+02:00 -18.83857 -18.79307 -18.73197 -9.99475 -9.98701 -9.97923 -9.96479 -9.95211 -9.92763 -9.92653 -9.92358 -9.92318 -9.91907 -9.91816 -9.91525 -9.91309 -9.91172 -9.90793 -9.90779 -9.90762 -9.90433 -1.02286 -0.96826 -0.92496 -0.79758 -0.78124 -0.75546 -0.72123 -0.70481 -0.69060 -0.68161 -0.67071 -0.63834 -0.60552 -0.59104 -0.56448 -0.55519 -0.54326 -0.52080 -0.50519 -0.48086 -0.47936 -0.45238 -0.43560 -0.43235 -0.42359 -0.42053 -0.41344 -0.40438 -0.40107 -0.39842 -0.38376 -0.38151 -0.37629 -0.37069 -0.35956 -0.35008 -0.34436 -0.34108 -0.33411 -0.33303 -0.32641 -0.32110 -0.31018 -0.30721 -0.30164 -0.28000 -0.27259 -0.24678 -0.23910 -0.22850 -0.21319 -0.19187 -0.19059 -0.08991 -0.05707 -0.04172 -0.03875 -0.02708 0.03036 0.04232 0.05074 0.08278 0.08924 0.09153 0.09450 0.10191 0.10755 0.11430 0.12126 0.12582 0.13157 0.13328 0.13786 0.14632 0.14882 0.15379 0.15639 0.16456 0.16665 0.16908 0.18148 0.18644 0.19009 0.19488 0.20011 0.20649 0.21433 0.22450 0.22887 0.23414 0.24347 0.25094 0.25931 0.26594 0.27221 0.27922 0.28764 0.28978 0.29254 0.29709 0.30685 0.30965 0.31553 0.32125 0.32298 0.32763 0.33136 0.34408 0.34691 0.35024 0.35349 0.35906 0.36079 0.37027 0.37268 0.37725 0.38718 0.38810 0.39341 0.39988 0.40569 0.41257 0.41704 0.42437 0.42686 0.43272 0.43764 0.43923 0.45209 0.46168 0.46572 0.48385 0.48812 0.49843 0.51652 0.51869 0.52435 0.53602 0.55268 0.55970 0.57836 0.58692 0.59624 0.60837 0.61803 0.62958 0.64523 0.65479 0.65759 0.66851 0.69044 0.71350 0.73481 0.74943 0.77142 0.77907 0.78792 0.79250 0.80853 0.82964 0.84438 0.85793 0.86125 0.89036 0.91209 0.91791 0.93490 0.95014 0.95584 0.96315 0.97181 0.98178 0.99121 1.01565 1.02547 1.04320 1.05221 1.06120 1.06285 1.08370 1.10815 1.11346 1.12094 1.12961 1.13864 1.16261 1.19163 1.19603 1.24656 1.26968 1.27489 1.30451 1.34250 1.37075 1.40737 1.46024 1.49482 1.68799 1.76852 1.78795 22.26481 22.32228 22.44862 22.50583 22.51084 22.53525 22.55903 22.56642 22.57761 22.60884 22.64868 22.65596 22.66497 22.67345 22.70775 22.71617 22.76509 22.78418 41.52308 41.55858 41.57507 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 34 35 36 37 O O O C C 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 H H -0.257867 -0.268546 -0.255707 -0.536586 -0.569243 0.384411 0.504282 0.186998 0.176210 -0.462112 0.145884 -0.375025 -0.411657 -0.356353 -0.357330 -0.355982 -0.353576 0.319283 -0.248374 -0.207945 -0.538634 0.241484 0.231372 0.227202 0.222188 0.259963 0.228200 0.234827 0.280116 0.264750 0.248177 0.240965 0.235313 0.235953 0.221586 0.244540 0.221233 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 20 21 O O O C C C C C C C C C C C C C C C C C C -0.257867 -0.268546 -0.255707 -0.063730 -0.119854 0.384411 0.504282 0.186998 0.176210 -0.202149 0.145884 -0.146825 -0.176830 -0.076237 -0.092580 -0.107805 -0.112611 0.319283 -0.013061 0.028008 0.148726 0.00000 1.13905199e+00 5.18707753e-01 -5.99482994e-01 1.98992984e+02 7.61881305e+00 2.36040663e+02 -4.17820251e+01 -2.10044230e+00 1.61280587e+02 -6.0276 -4.7482 -0.0002 0.0003 0.0007 12.3895 17.1424 19.9265 26.8139 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 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|A|A|A|A|A|A|A|A|A|A|A|A 15.2277 19.1353 26.6036 62.1703 79.5794 100.9754 122.0343 155.0791 167.7446 210.8721 226.9476 249.4918 261.5672 304.4385 304.6897 342.8179 385.5847 412.6529 421.1366 427.2300 449.4581 471.2518 503.4421 519.9293 526.1991 542.7700 558.1641 625.9489 633.6738 661.0974 672.0271 684.5512 728.9781 731.9364 761.1026 783.5911 793.9412 808.9696 818.1122 832.5055 871.5551 883.7685 888.6550 921.0802 945.1408 955.6921 961.1597 971.4723 988.6801 999.4085 1000.5545 1005.9178 1021.7460 1073.4328 1106.9948 1112.5452 1118.5978 1147.6701 1153.9268 1156.9037 1163.2087 1180.7823 1193.2510 1196.0190 1220.0927 1230.7129 1247.8305 1277.8940 1300.2938 1312.9652 1335.8402 1355.5393 1385.1983 1399.0541 1419.5000 1436.7721 1445.7623 1455.4626 1460.9952 1466.3264 1469.5792 1473.4885 1504.0491 1555.9645 1574.9129 1586.2208 1620.3817 1625.7654 1631.2843 2958.4546 2987.7753 3009.1320 3045.7759 3047.6356 3076.4313 3116.9923 3122.4823 3124.3092 3138.2888 3151.2064 3161.4775 3164.8175 3165.1333 3170.8500 3176.1788 6.0455 6.4314 3.4480 4.7476 4.3777 4.3090 5.2217 5.3830 4.3501 2.6911 1.6374 2.6457 3.2902 4.4738 4.0665 2.3284 4.6540 3.0996 4.7190 3.5816 4.2205 6.0024 3.6776 4.8514 4.9719 2.7354 5.3243 5.8638 6.5173 4.2197 3.2721 3.8802 3.2032 4.9183 2.4394 1.5173 4.8568 2.2593 1.6897 1.7736 1.4353 1.5296 3.1633 2.2532 1.8172 2.3648 1.3579 1.3692 8.1437 2.4674 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