Gaussian 09 GINC-KIMIK2074 CBGUSER 000275083 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3465.inp" -scrdir="/scratch/" chk=000275083.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 000275083 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 16 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 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 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 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 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 6 14 10 35 10 14 6 7 23 24 10 25 8 9 11 26 12 27 13 28 13 29 30 16 17 18 19 17 31 32 20 33 21 34 22 36 22 37 38 1.45 1.3955 1.3795 0.9949 1.2023 1.2081 1.5297 1.5045 1.1143 1.1141 1.5294 1.1216 1.4018 1.4038 1.3984 1.0884 1.3962 1.0902 1.3979 1.0889 1.3994 1.0888 1.088 1.4689 1.4699 1.4048 1.407 1.3419 1.0934 1.1007 1.3975 1.0896 1.396 1.0898 1.3981 1.0894 1.3995 1.0895 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 6 6 6 7 7 23 1 1 1 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 1 1 4 17 17 18 14 14 17 15 15 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 5 5 5 6 6 6 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 22 22 22 14 35 7 23 24 23 24 24 5 10 25 10 25 25 8 9 9 11 26 26 12 27 27 3 6 6 13 28 28 13 29 29 12 30 30 4 16 16 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 36 36 22 37 37 21 38 38 117.6359 112.6551 111.5537 109.3777 109.33 109.7812 111.034 105.5813 105.3043 106.3148 109.9442 112.4336 113.113 109.4242 120.3574 119.8394 119.8022 119.9047 120.318 119.7772 120.0274 119.5388 120.4325 120.1681 108.8765 130.9466 120.2552 119.7648 119.9799 120.1534 119.9045 119.9421 119.8567 120.0953 120.0479 120.6788 108.2058 131.1074 121.4394 119.0142 119.5446 120.6966 115.5872 123.7023 124.0165 115.4786 120.5025 120.0758 120.0712 119.851 120.0763 120.0734 119.848 120.1826 119.8223 119.9951 120.1669 119.8787 119.9543 119.9506 120.0576 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 35 35 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 1 1 5 5 25 25 5 5 9 9 5 5 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 4 4 18 18 19 19 17 17 19 19 17 17 18 18 14 14 31 31 15 15 33 33 15 15 34 34 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 14 14 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 10 25 4 16 3 6 1 10 25 1 10 25 1 10 25 8 9 8 9 8 9 2 3 2 3 2 3 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30 17 31 17 31 16 32 16 32 20 33 20 33 21 34 21 34 15 32 15 32 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 148.5606 -91.9449 26.4035 -2.9908 177.9259 1.1301 -177.9071 -85.1616 159.4935 34.9247 36.4831 -78.8618 156.5694 151.6415 36.2966 -88.2722 -111.6639 68.6889 126.9253 -52.7219 10.5577 -169.0895 -168.9758 12.1263 -54.2434 126.8587 72.3335 -106.5644 -179.4002 0.7298 0.2471 -179.6228 179.4831 -0.9392 -0.166 179.4116 -0.1291 179.9686 179.7415 -0.1608 -0.0338 179.9099 -179.6077 0.3361 -0.0708 -179.9643 179.8313 -0.0622 0.1524 -179.954 -179.7913 0.1023 177.7807 -3.5249 -1.1729 177.5216 33.8828 -146.6798 -146.6044 32.833 179.7038 0.2134 0.1935 -179.2969 179.8712 0.419 -0.6065 179.9413 179.6339 0.2234 1.0494 -178.3612 0.2521 -179.8368 179.7437 -0.3452 0.5752 -179.5173 -179.9714 -0.0639 -0.2869 179.77 179.8022 -0.1409 -0.1278 179.8153 179.9648 -0.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11092 LenP2D= 34767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.77D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00276 0.00396 0.00515 0.00969 0.01174 0.01527 0.01760 0.01918 0.01942 0.02010 0.02046 0.02062 0.02069 0.02082 0.02085 0.02090 0.02102 0.02104 0.02107 0.02109 0.02113 0.02114 0.02120 0.02121 0.02123 0.02163 0.02281 0.02821 0.04090 0.04233 0.05170 0.05588 0.05885 0.05915 0.07818 0.09182 0.12584 0.15042 0.15909 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16026 0.16126 0.17031 0.18616 0.21123 0.21871 0.21996 0.22001 0.22002 0.22018 0.22145 0.23165 0.23479 0.23986 0.24781 0.24987 0.25025 0.25214 0.25482 0.27471 0.30012 0.31375 0.31677 0.32175 0.32378 0.32822 0.33635 0.34467 0.34831 0.34853 0.34877 0.34888 0.34907 0.34923 0.34939 0.34952 0.34986 0.35044 0.35555 0.35869 0.38631 0.41365 0.41603 0.41668 0.41725 0.44914 0.45093 0.45274 0.45550 0.45803 0.45905 0.46009 0.46285 0.47583 0.48672 0.49295 0.56880 0.88173 1.02669 RFO step: Lambda=-1.35318029D-08. 1 2 0.00101504 0.00000044 0.00000027 0.00000007 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 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 2.78010 2.67727 2.64970 1.88059 2.35064 2.37422 2.93035 2.87537 2.08892 2.08731 2.89891 2.08843 2.68080 2.67960 2.67064 2.07401 2.66991 2.07079 2.67222 2.07093 2.67283 2.07107 2.07080 2.77882 2.77368 2.69525 2.69297 2.58693 2.06711 2.07931 2.65990 2.07000 2.66467 2.07279 2.67864 2.07032 2.67199 2.06984 2.07027 2.01491 1.91020 1.96314 1.88185 1.87024 1.93661 1.92547 1.88339 1.87089 1.90993 1.91670 1.95017 1.93676 1.87951 2.09997 2.11119 2.07191 2.10795 2.08590 2.08933 2.10612 2.08103 2.09601 2.14899 1.90494 2.22897 2.09547 2.09255 2.09515 2.09775 2.09175 2.09368 2.08718 2.09775 2.09825 2.13282 1.91878 2.23153 2.15036 2.06746 2.06536 2.10108 2.02941 2.15268 2.22342 2.03140 2.02836 2.10552 2.09309 2.08457 2.11233 2.07820 2.09266 2.10043 2.09144 2.09132 2.09351 2.09358 2.09610 2.08922 2.09600 2.09796 2.85272 -1.31254 0.74710 -0.02503 3.12659 0.02574 -3.13962 -1.21246 2.97834 0.88039 0.92837 -1.16401 3.02122 2.95179 0.85941 -1.23855 -1.60722 1.51790 2.56626 -0.59180 0.47990 -2.67817 2.97180 -0.19495 -1.24210 1.87433 0.88907 -2.27768 3.12384 -0.02275 -0.00165 3.13495 -3.12527 0.00792 0.00011 3.13330 0.00185 3.13856 -3.13474 0.00197 0.00122 -3.14014 -3.13190 0.00993 -0.00050 3.13863 -3.13720 0.00193 -0.00102 -3.14015 3.14034 0.00121 3.13360 -0.01420 0.00276 3.13815 -0.00121 3.13922 3.14045 -0.00231 3.14090 -0.00253 -0.00076 3.13900 -3.14121 0.00044 0.00045 -3.14108 3.13861 -0.00183 0.00368 -3.13675 0.00045 3.14071 -3.13932 0.00095 0.00017 -3.14117 -3.14148 0.00036 0.00019 3.14096 -3.14008 0.00069 -0.00050 -3.14126 3.14085 0.00008 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00021 0.00015 0.00012 0.00029 0.00024 -0.00005 -0.00014 0.00037 0.00039 0.00049 0.00044 0.00046 0.00055 0.00043 0.00046 0.00055 -0.00128 -0.00121 -0.00143 -0.00136 -0.00136 -0.00129 -0.00032 -0.00041 -0.00026 -0.00035 -0.00034 -0.00043 0.00002 0.00007 -0.00004 0.00000 -0.00005 -0.00009 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00006 0.00006 0.00000 -0.00006 0.00000 -0.00005 -0.00003 0.00003 -0.00003 0.00003 -0.00018 -0.00028 -0.00025 -0.00034 0.00070 0.00051 0.00061 0.00042 -0.00001 0.00010 0.00008 0.00019 -0.00002 0.00000 -0.00011 -0.00009 -0.00007 0.00012 0.00003 0.00023 -0.00001 0.00003 -0.00012 -0.00008 0.00007 0.00001 0.00005 -0.00001 -0.00003 0.00003 -0.00008 -0.00002 0.00001 -0.00006 0.00006 0.00000 2.78005 2.67712 2.64962 1.88059 2.35064 2.37427 2.93031 2.87538 2.08893 2.08732 2.89896 2.08842 2.68078 2.67962 2.67065 2.07402 2.66989 2.07079 2.67221 2.07093 2.67284 2.07107 2.07080 2.77886 2.77368 2.69525 2.69297 2.58692 2.06711 2.07931 2.65991 2.07000 2.66466 2.07279 2.67863 2.07032 2.67199 2.06984 2.07028 2.01495 1.91026 1.96318 1.88195 1.87018 1.93658 1.92544 1.88337 1.87099 1.90990 1.91674 1.95008 1.93675 1.87949 2.10000 2.11116 2.07192 2.10795 2.08590 2.08933 2.10611 2.08100 2.09604 2.14905 1.90493 2.22892 2.09546 2.09255 2.09516 2.09775 2.09176 2.09367 2.08718 2.09775 2.09825 2.13286 1.91881 2.23146 2.15033 2.06749 2.06537 2.10107 2.02940 2.15269 2.22339 2.03145 2.02835 2.10552 2.09308 2.08458 2.11233 2.07819 2.09267 2.10042 2.09143 2.09133 2.09351 2.09358 2.09610 2.08922 2.09601 2.09796 2.85292 -1.31240 0.74722 -0.02473 3.12683 0.02569 -3.13976 -1.21209 2.97874 0.88088 0.92881 -1.16355 3.02178 2.95223 0.85986 -1.23800 -1.60850 1.51669 2.56484 -0.59316 0.47854 -2.67946 2.97148 -0.19536 -1.24236 1.87398 0.88873 -2.27811 3.12386 -0.02268 -0.00169 3.13495 -3.12531 0.00783 0.00013 3.13327 0.00188 3.13859 -3.13475 0.00195 0.00123 -3.14013 -3.13184 0.00999 -0.00050 3.13857 -3.13719 0.00188 -0.00105 -3.14012 3.14031 0.00124 3.13342 -0.01447 0.00252 3.13780 -0.00051 3.13972 3.14106 -0.00189 3.14089 -0.00243 -0.00068 3.13919 -3.14123 0.00044 0.00034 -3.14117 3.13853 -0.00170 0.00371 -3.13653 0.00044 3.14075 -3.13944 0.00087 0.00024 -3.14117 -3.14143 0.00035 0.00016 3.14099 -3.14015 0.00068 -0.00049 -3.14132 3.14091 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.003932 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.314312e-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 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 6 14 10 35 10 14 6 7 23 24 10 25 8 9 11 26 12 27 13 28 13 29 30 16 17 18 19 17 31 32 20 33 21 34 22 36 22 37 38 1.4712 1.4168 1.4022 0.9952 1.2439 1.2564 1.5507 1.5216 1.1054 1.1046 1.534 1.1051 1.4186 1.418 1.4132 1.0975 1.4129 1.0958 1.4141 1.0959 1.4144 1.096 1.0958 1.4705 1.4678 1.4263 1.4251 1.3689 1.0939 1.1003 1.4076 1.0954 1.4101 1.0969 1.4175 1.0956 1.414 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 6 6 6 7 7 23 1 1 1 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12 1 1 4 17 17 18 14 14 17 15 15 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 5 5 5 6 6 6 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 22 22 22 14 35 7 23 24 23 24 24 5 10 25 10 25 25 8 9 9 11 26 26 12 27 27 3 6 6 13 28 28 13 29 29 12 30 30 4 16 16 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 36 36 22 37 37 21 38 38 115.446 109.4465 112.4795 107.8218 107.1569 110.9594 110.3215 107.9103 107.1939 109.4309 109.8188 111.7367 110.968 107.6882 120.3194 120.9622 118.7118 120.7764 119.5132 119.7098 120.6715 119.234 120.0927 123.1281 109.1449 127.7108 120.0616 119.8944 120.0434 120.1922 119.8487 119.9591 119.5864 120.1923 120.2211 122.2018 109.938 127.8573 123.2065 118.4568 118.3367 120.3828 116.2765 123.3397 127.3928 116.3904 116.2167 120.6375 119.9253 119.4371 121.0276 119.0719 119.9006 120.3456 119.8304 119.824 119.9491 119.9533 120.0976 119.7035 120.0921 120.2044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 35 35 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 1 1 5 5 25 25 5 5 9 9 5 5 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 4 4 18 18 19 19 17 17 19 19 17 17 18 18 14 14 31 31 15 15 33 33 15 15 34 34 18 18 36 36 19 19 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 14 14 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 10 25 4 16 3 6 1 10 25 1 10 25 1 10 25 8 9 8 9 8 9 2 3 2 3 2 3 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30 17 31 17 31 16 32 16 32 20 33 20 33 21 34 21 34 15 32 15 32 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 163.4486 -75.2033 42.8055 -1.4341 179.1406 1.475 -179.8867 -69.4687 170.6465 50.4426 53.192 -66.6928 173.1033 169.1253 49.2405 -70.9634 -92.0868 86.9693 147.0361 -33.9078 27.496 -153.4479 170.2717 -11.1698 -71.1671 107.3914 50.94 -130.5015 178.9829 -1.3033 -0.0943 179.6195 -179.0645 0.4538 0.0065 179.5248 0.106 179.826 -179.6072 0.1127 0.0697 -179.917 -179.4445 0.5688 -0.0286 179.8303 -179.7481 0.1107 -0.0585 -179.9173 179.9282 0.0694 179.5423 -0.8134 0.1582 179.8025 -0.0696 179.8639 179.9344 -0.1322 179.9606 -0.1447 -0.0434 179.8513 -179.978 0.0255 0.0258 -179.9708 179.8289 -0.1046 0.2107 -179.7228 0.0256 179.9496 -179.8697 0.0544 0.0098 -179.9759 -179.9937 0.0206 0.0108 179.9637 -179.9132 0.0397 -0.0284 -179.9812 179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589608 0.000000 2.777391 2.239561 0.000000 2.264351 4.431053 3.558339 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8.533055 7.373425 8.674998 9.546456 8.229194 7.785700 9.970179 8.715947 9.583925 4.935848 1.425057 3.787764 2.485652 2.448365 0.000000 6.669612 10.021799 8.263883 6.717208 8.901068 8.120527 8.917716 9.991561 8.101070 8.680288 10.306655 8.484028 9.608158 5.949990 2.462028 4.486550 3.825792 1.407560 2.820303 0.000000 7.366062 10.313645 8.697832 6.590840 9.760833 8.673986 9.848400 10.751235 9.276023 9.099196 11.098972 9.675417 10.593586 6.255121 2.467928 5.002191 3.791245 2.829256 1.410084 2.448418 0.000000 7.603095 10.794925 9.066162 7.250789 9.928391 9.006278 9.960552 10.956070 9.223293 9.500256 11.255779 9.575264 10.608240 6.686545 2.850522 5.287583 4.317376 2.450804 2.445063 1.417473 1.413955 0.000000 2.590524 3.527632 3.413811 4.699249 1.105407 2.162349 2.177254 3.408784 2.732151 2.826429 4.596764 4.117765 4.882805 3.994089 7.279301 4.805977 6.154767 7.347113 8.587384 8.665172 9.742261 9.780961 0.000000 3.368219 2.621226 3.714695 4.834054 1.104555 2.152940 2.168549 2.682079 3.427281 2.675220 4.077551 4.601573 4.864778 4.562264 8.270695 5.728637 6.976139 8.577335 9.460784 9.950934 10.725122 10.949420 1.786879 0.000000 2.118530 2.555950 3.216108 2.475695 2.202826 1.105150 2.753923 3.194895 3.699067 2.145887 4.340188 4.724012 4.993889 2.605937 6.415732 4.002708 5.000974 7.051279 7.418852 8.453075 8.765739 9.227027 3.089901 2.574923 0.000000 4.542350 4.262992 5.723912 5.516518 2.750969 3.501596 2.179685 1.097520 3.436076 4.525785 2.176980 3.917864 3.441636 5.448116 8.988388 6.599879 7.702402 9.383183 10.073028 10.727658 11.339328 11.640416 3.723384 2.463160 3.136942 0.000000 2.903734 5.605563 5.201344 5.033430 2.758091 3.424701 2.174677 3.432684 1.095816 4.692999 3.918910 2.179343 3.443795 4.028680 6.361143 4.249615 5.529483 6.158708 7.719591 7.353396 8.705783 8.549411 2.541089 3.760931 3.991455 4.340289 0.000000 6.068237 6.683345 7.905208 6.974719 4.727472 5.467849 3.451833 2.177622 3.918992 6.760361 1.095887 3.439149 2.179974 6.812999 9.743389 7.670027 8.647085 10.024964 10.772619 11.240063 11.914869 12.133099 5.540636 4.772394 5.011543 2.503379 5.014784 0.000000 4.968524 7.616571 7.541319 6.609918 4.733923 5.425207 3.449787 3.916316 2.176840 6.879607 3.438600 1.095961 2.179419 5.750610 7.398217 5.781501 6.793379 7.104350 8.622198 8.087927 9.452016 9.215796 4.826002 5.556658 5.594580 5.013817 2.507789 4.346571 0.000000 6.241007 8.046109 8.643407 7.442635 5.464767 6.212299 3.943312 3.443214 3.444440 7.698678 2.181515 2.182113 1.095819 6.943774 9.055065 7.338822 8.263266 9.043792 10.128254 10.078370 11.064825 11.045418 5.959090 5.940064 5.995649 4.347228 4.350004 2.513833 2.513271 0.000000 2.463057 5.986120 4.496209 3.364799 4.673870 3.933041 4.880358 6.054712 4.360910 4.649600 6.681612 5.193702 6.311304 2.187027 2.872579 1.093868 2.171762 2.872872 4.269351 4.242511 5.292998 5.285969 4.502647 5.710868 4.418748 6.693296 3.648498 7.674720 5.241537 7.093952 0.000000 3.992094 6.445346 5.224024 2.578219 6.332505 5.004614 6.619792 7.396501 6.519490 5.380677 8.010502 7.208000 7.926751 2.613962 2.191066 2.101327 1.100324 3.499213 2.649394 4.653031 4.058026 4.881353 6.574421 7.145275 4.921063 7.757993 6.187333 8.769125 7.426789 8.630798 3.105920 0.000000 4.686727 8.160986 6.467235 5.240772 6.810393 6.157330 6.865269 8.022714 6.064867 6.799128 8.439418 6.603204 7.801531 4.237059 2.189277 2.802798 2.790520 1.095398 3.445866 2.167176 3.924604 3.439021 6.522311 7.872203 6.608606 8.765298 5.257862 9.429933 6.308212 8.395108 2.224771 3.871944 0.000000 6.251684 8.762102 7.390245 4.921161 8.635269 7.356758 8.823029 9.591673 8.531619 7.690458 10.049846 9.042960 9.794048 4.933437 2.180130 4.046536 2.678049 3.441698 1.096874 3.917175 2.175661 3.438802 8.801776 9.489520 7.274093 10.020697 8.123830 10.783934 9.059455 10.355038 4.752986 2.369076 4.353183 0.000000 4.407830 0.995166 2.415631 4.548487 3.912653 3.271518 5.274623 5.718307 6.401640 1.971175 7.101526 7.662823 7.970144 4.881064 8.467713 6.195361 7.087950 9.123174 9.374679 10.490558 10.713350 11.223879 4.248578 3.456024 3.487675 5.189054 6.447351 7.637764 8.548939 9.032726 6.580649 6.895136 8.688972 9.138468 0.000000 7.175872 10.609093 8.809690 7.514297 9.275538 8.645784 9.246729 10.369727 8.314515 9.239949 10.639656 8.645740 9.839773 6.632817 3.452657 5.164835 4.713723 2.171556 3.915869 1.095567 3.440616 2.180404 8.939754 10.345695 9.063245 11.166680 7.499443 11.604488 8.140352 10.271715 4.712870 5.624135 2.490889 5.012741 11.089232 0.000000 8.293306 11.089692 9.518247 7.307992 10.697193 9.548046 10.789797 11.636307 10.261816 9.925154 11.967060 10.634182 11.492485 7.109375 3.457441 5.942825 4.660000 3.924568 2.174937 3.442795 1.095313 2.179970 10.725451 11.633917 9.571169 12.187817 9.733231 12.739372 10.425050 11.935279 6.321076 4.731292 5.019917 2.503756 11.456314 4.347851 0.000000 8.664842 11.875755 10.110462 8.345287 10.967391 10.079754 10.970768 11.970674 10.176393 10.571755 12.224191 10.471218 11.515981 7.775915 3.946061 6.366642 5.412858 3.442081 3.439002 2.183269 2.181304 1.095542 10.787303 11.999110 10.312895 12.681956 9.482992 13.100000 10.041422 11.902784 6.310170 5.955702 4.340353 4.345237 12.294276 2.511636 2.514378 0.000000 0.3863356 0.1242998 0.1013470 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11054 LenP2D= 34500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.715487797553 -994.684799833794 0.030687963759 -994.979034003894 -0.294234170100 -995.003194017664 -0.024160013771 -995.119930662729 -0.116736645065 -995.125202813734 -0.005272151006 -995.125593376575 -0.000390562841 -995.125808632478 -0.000215255903 -995.125822612695 -0.000013980217 -995.125924305424 -0.000101692729 -995.125928118419 -0.000003812995 -995.125926156094 0.000001962325 -995.125928688617 -0.000002532523 -995.125928748269 -0.000000059652 -995.125928750240 -0.000000001971 -995.125928750296 -0.000000000056 -995.125928750352 -0.000000000055 -995.125928750 17 9.913788963816e+02 -5.543957139522e+03 1.946781955843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -1.74298810e-01 -5.28535811e-01 -4.54115284e-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 38 8 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 -0.003650006 -0.007863150 -0.015912534 0.029241085 0.003032847 0.003858223 -0.063066802 0.027583378 -0.015666352 0.003835837 0.020815883 0.068721648 0.014642276 0.005724475 -0.012286265 -0.002852653 0.004822231 0.000037426 -0.000646408 0.007175536 -0.006923202 0.003705481 0.002256067 0.000428561 -0.006606679 -0.000910799 -0.001294684 0.044797971 -0.020216816 0.015910807 0.010376083 -0.001036067 0.004193531 -0.006632485 -0.007805578 0.001570908 0.002760488 -0.008936182 0.004456062 -0.009171406 -0.017360867 -0.051464380 0.010920166 0.005650038 0.006851662 0.018152964 0.002410974 -0.005860306 -0.021841753 -0.004017169 0.010852267 0.003541102 -0.003574020 -0.007354873 -0.002188588 0.001957303 0.006633067 0.002751918 -0.006766654 -0.008297759 -0.009220402 0.004478266 0.004416400 -0.010705463 -0.003475355 -0.003103186 -0.002054082 0.003489434 0.005603249 -0.004396462 -0.004443171 0.004628533 0.000323615 0.002654778 -0.009469946 0.002724024 0.004575914 -0.001335514 -0.002625527 -0.000034655 -0.002072874 0.004557720 -0.000825827 0.001669683 -0.003074138 -0.003855515 0.000497542 0.001674819 -0.004585188 0.002231088 -0.001834329 -0.000061583 -0.000047333 0.003686069 0.003687324 -0.001767425 0.003727613 -0.001652898 -0.000541399 0.001045352 0.002867576 0.003147219 -0.004317702 -0.002104242 0.000143809 -0.000147340 -0.003223475 -0.002791114 -0.003608591 0.001391213 0.001539057 -0.003823770 -0.001824025 -0.001201595 0.068721648 0.013300191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.145255895294 -995.145275207917 -0.000019312623 -995.145275034723 0.000000173194 -995.145275278541 -0.000000243818 -995.145275301623 -0.000000023082 -995.145275306620 -0.000000004997 -995.145275306686 -0.000000000066 -995.145275306687 -0.000000000001 -995.145275306712 -0.000000000025 -995.145275307 9 9.902670760113e+02 -5.500734897812e+03 1.925885457815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.819400 -18.807406 -18.776754 -18.757320 -10.045341 -10.026981 -9.982789 -9.932368 -9.930672 -9.922139 -9.921060 -9.920828 -9.920599 -9.920423 -9.919792 -9.918248 -9.918044 -9.907407 -9.906828 -9.906519 -9.906467 -9.904345 -1.027598 -1.005423 -0.947424 -0.929807 -0.794380 -0.780894 -0.745935 -0.732246 -0.690877 -0.688243 -0.675615 -0.674266 -0.614862 -0.609962 -0.568320 -0.558190 -0.546786 -0.532275 -0.521155 -0.497268 -0.476318 -0.475412 -0.460583 -0.457369 -0.426045 -0.421693 -0.418330 -0.413478 -0.409392 -0.401585 -0.395858 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13241 0.85923 0.94957 0.92022 0.98975 1.21385 1.20840 0.18446 0.42753 0.40164 1.13236 0.85937 0.95350 0.89033 1.17007 1.03281 1.24255 0.40879 0.24760 0.48454 1.13256 0.85912 0.98092 0.84946 1.09277 1.25270 1.02502 0.30404 0.39463 0.31116 1.13253 0.85916 0.97563 0.85754 1.27708 1.04787 1.05174 0.44563 0.31175 0.29165 1.17423 0.81409 0.72095 0.72832 0.88909 0.88457 0.91284 0.19165 0.11999 0.19716 1.17442 0.81396 0.74682 0.57890 0.76223 0.82519 0.97147 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0.81403 0.75552 0.55572 0.90572 0.83172 0.86475 0.06724 0.21779 0.19384 1.17441 0.81411 0.75530 0.53063 0.90022 0.83480 0.86963 -0.01698 0.20284 0.17135 1.17441 0.81414 0.75520 0.53100 0.92049 0.82303 0.86289 0.10819 0.12098 0.12290 1.17444 0.81415 0.75842 0.53121 0.92183 0.82327 0.84968 0.12738 0.15673 0.07411 0.50949 0.25179 0.50971 0.24994 0.50516 0.20822 0.51592 0.24935 0.51534 0.24508 0.51608 0.25847 0.51618 0.25930 0.51589 0.25583 0.51209 0.24166 0.50994 0.23204 0.51708 0.25177 0.51496 0.24753 0.47143 0.14398 0.51550 0.25392 0.51546 0.25206 0.51525 0.25091 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 38 O 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 -0.287062 -0.421928 -0.202387 -0.250583 -0.632901 -0.044026 0.487041 -0.410570 -0.369225 0.167057 -0.225095 -0.229848 -0.239571 0.261344 0.475712 -0.358780 -0.246839 -0.363518 -0.380737 -0.236320 -0.233224 -0.231218 0.238722 0.240350 0.286616 0.234731 0.239578 0.225449 0.224521 0.228278 0.246249 0.258021 0.231156 0.237506 0.384583 0.230585 0.232480 0.233850 0.00000 -2.38602109e-01 -7.57575086e-01 -1.44493932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6065 -1.9256 -0.3673 2.0519 -100.0214 -119.7341 -128.1070 12.8161 0.1842 3.1700 15.9328 -3.7800 -12.1528 12.8161 0.1842 3.1700 -128.7040 29.4745 7.6683 47.2733 -1.3379 45.2920 -6.8624 -15.2360 -2.8742 -44.1140 -9318.6272 -2426.2512 -674.6027 118.3850 13.8669 -74.2825 100.5140 -1.7575 143.5877 -2007.7807 -1740.6732 -623.0734 38.0713 47.1684 -93.5602 0 -995.1452753 4.138E-9 1.184E-5 11.8456381,-2.8103136,-9.0353245,9.5284784,0.1369194,2.356801 C01 [X(C18H16O4)] -0.2386021 -0.7575751 -0.1444939 @ -0.000019487 0.000021402 0.000036754 -0.000022215 -0.000016394 -0.000010422 -0.000001742 -0.000006098 -0.000007729 -0.000003440 0.000023093 0.000014989 0.000001734 0.000006419 -0.000019709 -0.000027724 -0.000036430 0.000007890 0.000008982 0.000001681 0.000012281 0.000000222 -0.000002223 -0.000011920 -0.000005189 -0.000009444 0.000003549 0.000018411 0.000029214 0.000001422 -0.000000637 -0.000004934 0.000001757 -0.000004995 0.000003385 -0.000003062 0.000001142 0.000005606 0.000007470 0.000052252 -0.000026133 -0.000053991 -0.000010973 0.000001920 -0.000003804 -0.000018823 -0.000005016 0.000003912 0.000009589 -0.000001727 0.000009293 0.000006740 0.000001487 0.000000739 -0.000001650 0.000000779 -0.000000957 -0.000006573 -0.000003034 0.000004458 0.000001898 0.000004079 -0.000000091 0.000003126 0.000001554 0.000001927 0.000004295 -0.000003727 -0.000002046 -0.000000247 -0.000002072 0.000002996 0.000005336 0.000002600 -0.000007234 0.000001388 0.000001480 -0.000001241 -0.000002832 0.000001571 0.000001373 -0.000000224 0.000001634 0.000000972 0.000000181 -0.000001953 0.000003178 0.000000210 -0.000000603 0.000002172 -0.000000363 0.000002135 -0.000003150 0.000003927 0.000003826 -0.000003011 0.000000962 0.000000008 0.000004821 0.000001763 0.000002379 0.000000901 0.000006723 0.000000641 -0.000005427 -0.000000101 -0.000000475 0.000003835 0.000000345 0.000001819 0.000002175 -0.000002008 0.000001549 0.000004931 280.19019999999983 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000275083 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4285.inp" -scrdir="/scratch/" chk=000275083-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 000275083 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 16 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 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 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 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| 0.000108 0.000028 0.104593 0.028126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.4370980621 252 592 252 78 78 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 38 38 38 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 0 280.19019999999983 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669981 0.000000 2.822548 2.328036 0.000000 2.341539 3.981853 3.362131 0.000000 2.432620 3.031998 3.481766 4.216728 0.000000 1.471165 2.393776 2.496987 2.731464 1.550672 0.000000 3.026079 4.326055 4.857008 4.729956 1.521582 2.554232 0.000000 4.145574 4.750388 5.805208 5.383091 2.550891 3.419493 1.418619 0.000000 3.220974 5.482782 5.526803 5.118360 2.558500 3.381663 1.417983 2.440470 0.000000 2.453393 1.402160 1.243903 3.097749 2.553384 1.534034 3.905629 4.693266 4.789779 0.000000 5.132223 6.125732 7.105916 6.267052 3.854364 4.653714 2.462004 1.413244 2.823119 6.022559 0.000000 4.417547 6.709991 6.879533 6.041210 3.858119 4.625397 2.459831 2.820363 1.412854 6.097687 2.444413 0.000000 5.248442 6.987481 7.574869 6.563935 4.368954 5.153315 2.847495 2.449291 2.450840 6.626716 1.414078 1.414400 0.000000 1.416752 4.251455 3.230107 1.256385 3.729233 2.441838 4.188494 5.106238 4.310737 3.081129 5.961413 5.295035 6.046797 0.000000 4.907048 7.999972 6.426974 4.406109 7.299009 6.246527 7.442084 8.408858 6.938331 6.746402 8.872767 7.492142 8.453826 3.866750 0.000000 2.364394 5.623116 4.232991 2.451216 4.770243 3.721831 5.049038 6.081493 4.767006 4.350039 6.754895 5.599045 6.545776 1.470490 2.543374 0.000000 3.648996 6.592674 5.176648 2.939990 6.059872 4.892694 6.294631 7.216096 6.000350 5.387488 7.798624 6.688316 7.562106 2.464269 1.467769 1.368945 0.000000 5.273191 8.630000 6.933899 5.360324 7.538850 6.718267 7.606325 8.686112 6.882045 7.296108 9.083818 7.375146 8.485861 4.548648 1.426267 3.082018 2.545889 0.000000 6.125871 8.963301 7.441749 5.195835 8.533055 7.373425 8.674998 9.546456 8.229194 7.785700 9.970179 8.715947 9.583925 4.935848 1.425057 3.787765 2.485652 2.448366 0.000000 6.669613 10.021800 8.263884 6.717208 8.901068 8.120527 8.917716 9.991562 8.101071 8.680288 10.306656 8.484028 9.608158 5.949990 2.462028 4.486551 3.825792 1.407560 2.820304 0.000000 7.366063 10.313645 8.697832 6.590840 9.760833 8.673986 9.848400 10.751235 9.276023 9.099196 11.098973 9.675417 10.593586 6.255121 2.467928 5.002192 3.791244 2.829256 1.410084 2.448418 0.000000 7.603095 10.794925 9.066162 7.250789 9.928392 9.006278 9.960552 10.956071 9.223293 9.500256 11.255779 9.575264 10.608240 6.686545 2.850523 5.287584 4.317376 2.450804 2.445063 1.417473 1.413955 0.000000 2.590524 3.527632 3.413811 4.699249 1.105407 2.162349 2.177255 3.408784 2.732151 2.826429 4.596765 4.117765 4.882806 3.994089 7.279301 4.805977 6.154767 7.347113 8.587384 8.665172 9.742261 9.780962 0.000000 3.368219 2.621226 3.714695 4.834053 1.104555 2.152940 2.168549 2.682079 3.427280 2.675220 4.077551 4.601573 4.864778 4.562264 8.270695 5.728637 6.976139 8.577336 9.460785 9.950934 10.725122 10.949420 1.786880 0.000000 2.118529 2.555950 3.216107 2.475694 2.202826 1.105149 2.753922 3.194896 3.699067 2.145887 4.340188 4.724012 4.993889 2.605937 6.415731 4.002707 5.000975 7.051279 7.418851 8.453075 8.765739 9.227027 3.089901 2.574923 0.000000 4.542350 4.262992 5.723911 5.516517 2.750968 3.501596 2.179685 1.097520 3.436075 4.525784 2.176980 3.917864 3.441636 5.448116 8.988388 6.599878 7.702402 9.383183 10.073028 10.727658 11.339328 11.640416 3.723384 2.463159 3.136942 0.000000 2.903734 5.605563 5.201344 5.033431 2.758091 3.424701 2.174676 3.432684 1.095816 4.692998 3.918910 2.179343 3.443795 4.028680 6.361143 4.249615 5.529484 6.158709 7.719592 7.353397 8.705784 8.549412 2.541089 3.760931 3.991455 4.340288 0.000000 6.068236 6.683345 7.905207 6.974718 4.727472 5.467849 3.451833 2.177621 3.918992 6.760360 1.095886 3.439149 2.179974 6.812999 9.743389 7.670026 8.647084 10.024963 10.772619 11.240063 11.914869 12.133099 5.540636 4.772393 5.011543 2.503379 5.014784 0.000000 4.968524 7.616571 7.541319 6.609919 4.733923 5.425208 3.449787 3.916316 2.176841 6.879607 3.438601 1.095961 2.179418 5.750611 7.398217 5.781501 6.793379 7.104351 8.622199 8.087927 9.452016 9.215796 4.826002 5.556658 5.594580 5.013817 2.507789 4.346571 0.000000 6.241007 8.046108 8.643406 7.442635 5.464767 6.212299 3.943313 3.443214 3.444440 7.698677 2.181515 2.182113 1.095819 6.943775 9.055065 7.338822 8.263266 9.043792 10.128254 10.078370 11.064825 11.045418 5.959091 5.940064 5.995649 4.347228 4.350004 2.513833 2.513271 0.000000 2.463057 5.986120 4.496209 3.364800 4.673869 3.933041 4.880358 6.054712 4.360909 4.649600 6.681611 5.193701 6.311303 2.187027 2.872579 1.093868 2.171763 2.872872 4.269352 4.242511 5.292999 5.285970 4.502646 5.710868 4.418748 6.693295 3.648498 7.674719 5.241537 7.093952 0.000000 3.992094 6.445345 5.224024 2.578219 6.332505 5.004614 6.619791 7.396501 6.519490 5.380677 8.010502 7.208000 7.926750 2.613962 2.191066 2.101328 1.100325 3.499214 2.649394 4.653032 4.058027 4.881353 6.574421 7.145275 4.921062 7.757992 6.187333 8.769124 7.426789 8.630798 3.105921 0.000000 4.686727 8.160986 6.467235 5.240772 6.810393 6.157330 6.865269 8.022713 6.064866 6.799128 8.439418 6.603203 7.801530 4.237059 2.189277 2.802798 2.790520 1.095399 3.445867 2.167176 3.924605 3.439021 6.522311 7.872203 6.608606 8.765297 5.257862 9.429933 6.308212 8.395107 2.224771 3.871944 0.000000 6.251684 8.762103 7.390245 4.921161 8.635269 7.356758 8.823029 9.591673 8.531619 7.690458 10.049846 9.042960 9.794048 4.933438 2.180130 4.046537 2.678049 3.441698 1.096873 3.917175 2.175661 3.438801 8.801777 9.489520 7.274093 10.020697 8.123830 10.783934 9.059455 10.355039 4.752987 2.369076 4.353183 0.000000 4.407829 0.995166 2.415631 4.548487 3.912652 3.271518 5.274623 5.718307 6.401639 1.971175 7.101525 7.662823 7.970143 4.881064 8.467713 6.195360 7.087951 9.123174 9.374679 10.490559 10.713351 11.223879 4.248577 3.456024 3.487674 5.189053 6.447350 7.637763 8.548938 9.032726 6.580649 6.895135 8.688972 9.138469 0.000000 7.175872 10.609093 8.809690 7.514298 9.275538 8.645784 9.246729 10.369728 8.314515 9.239950 10.639657 8.645740 9.839773 6.632818 3.452658 5.164835 4.713723 2.171556 3.915870 1.095567 3.440617 2.180405 8.939754 10.345696 9.063246 11.166680 7.499443 11.604487 8.140353 10.271715 4.712871 5.624136 2.490889 5.012742 11.089233 0.000000 8.293306 11.089692 9.518247 7.307992 10.697193 9.548046 10.789797 11.636307 10.261816 9.925154 11.967061 10.634182 11.492485 7.109375 3.457442 5.942826 4.659999 3.924568 2.174937 3.442795 1.095313 2.179970 10.725452 11.633917 9.571169 12.187817 9.733232 12.739372 10.425051 11.935280 6.321077 4.731293 5.019917 2.503756 11.456314 4.347852 0.000000 8.664841 11.875755 10.110461 8.345287 10.967391 10.079754 10.970767 11.970673 10.176393 10.571755 12.224190 10.471217 11.515980 7.775914 3.946061 6.366642 5.412858 3.442081 3.439002 2.183268 2.181304 1.095542 10.787302 11.999110 10.312894 12.681955 9.482992 13.099999 10.041422 11.902784 6.310170 5.955702 4.340353 4.345237 12.294276 2.511635 2.514378 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,13,20,21,11,12,18,19,8,9,17,16,5,15,7,6,14,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.1,21.1/rA:38OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s1s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s5;s5;s6;s8;s9;s11;s12;s13;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3863356 0.1242998 0.1013470 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= 13530 NPrTT= 69888 LenC2= 11054 LenP2D= 34500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.747126478658 -994.645766055979 0.101360422680 -994.968386814173 -0.322620758195 -995.027492940340 -0.059106126167 -995.138335871329 -0.110842930989 -995.144292144473 -0.005956273144 -995.145002088316 -0.000709943843 -995.145302506729 -0.000300418413 -995.145332083417 -0.000029576689 -995.145262750642 0.000069332776 -995.145265326088 -0.000002575446 -995.145263397202 0.000001928886 -995.145266168810 -0.000002771608 -995.145266283416 -0.000000114606 -995.145266287593 -0.000000004176 -995.145266287803 -0.000000000211 -995.145266287853 -0.000000000050 -995.145266287879 -0.000000000026 -995.145266288 18 9.902672059930e+02 -5.500735270749e+03 1.925885700406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 680000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 7.91D+02 2.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.03D+02 2.92D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.86D-01 7.17D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.94D-04 1.12D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.48D-08 2.07D-05. 14 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.38D-12 3.05D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.11D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.658 31.248 195.040 18.950 15.338 154.398 558.435 73.971 341.670 49.801 51.735 327.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3813.200S 2018-04-26T10:57:14.000+02:00 -18.81940 -18.80740 -18.77675 -18.75732 -10.04534 -10.02698 -9.98279 -9.93236 -9.93067 -9.92214 -9.92105 -9.92082 -9.92059 -9.92043 -9.91979 -9.91825 -9.91805 -9.90740 -9.90682 -9.90651 -9.90646 -9.90434 -1.02760 -1.00542 -0.94742 -0.92980 -0.79438 -0.78089 -0.74593 -0.73225 -0.69087 -0.68824 -0.67562 -0.67427 -0.61486 -0.60996 -0.56832 -0.55819 -0.54679 -0.53227 -0.52115 -0.49727 -0.47632 -0.47541 -0.46058 -0.45736 -0.42604 -0.42169 -0.41833 -0.41348 -0.40939 -0.40158 -0.39586 -0.38759 -0.38612 -0.37831 -0.37331 -0.36631 -0.36016 -0.35196 -0.34704 -0.34516 -0.33829 -0.32203 -0.31760 -0.31004 -0.30772 -0.30112 -0.29814 -0.28441 -0.28133 -0.26314 -0.24186 -0.24083 -0.23056 -0.22558 -0.22084 -0.21753 -0.10590 -0.06188 -0.05089 -0.03849 -0.03709 -0.02883 0.02630 0.03157 0.06423 0.08393 0.08940 0.09195 0.09720 0.09768 0.10631 0.11593 0.12130 0.12360 0.12943 0.13003 0.13579 0.13877 0.14816 0.15027 0.15868 0.16155 0.16631 0.17443 0.18128 0.18672 0.19622 0.20774 0.21385 0.21768 0.22189 0.23887 0.24674 0.25248 0.25532 0.26150 0.26849 0.27339 0.27766 0.27952 0.28799 0.29071 0.29847 0.31052 0.31054 0.31823 0.32350 0.32792 0.33333 0.33434 0.33706 0.34563 0.35118 0.35396 0.35799 0.36109 0.36552 0.36982 0.37863 0.38002 0.38550 0.39327 0.39525 0.40539 0.40780 0.41325 0.41403 0.42035 0.42299 0.43176 0.43820 0.44554 0.45126 0.45757 0.46469 0.47374 0.47891 0.48883 0.49770 0.50364 0.50677 0.51466 0.53470 0.54776 0.55784 0.57100 0.57826 0.59241 0.60058 0.61190 0.61576 0.62562 0.63506 0.65089 0.65725 0.66844 0.67940 0.68956 0.69424 0.72379 0.73221 0.74531 0.75535 0.75973 0.77718 0.78775 0.81332 0.85766 0.87235 0.88496 0.88948 0.89587 0.90115 0.91672 0.91982 0.92472 0.93148 0.94770 0.96257 0.97323 0.98842 0.99495 1.02251 1.03378 1.03707 1.05278 1.06656 1.09859 1.11715 1.12864 1.14084 1.16481 1.18055 1.20699 1.23070 1.24039 1.27756 1.28824 1.31672 1.34787 1.40183 1.42852 1.47272 1.49720 1.58621 1.69727 1.71210 1.79369 22.26538 22.30446 22.41893 22.42836 22.49989 22.53456 22.54021 22.55378 22.57727 22.58742 22.63942 22.64390 22.67357 22.67685 22.67965 22.73570 22.76579 22.77921 41.44849 41.52432 41.53855 41.55904 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 38 O 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 -0.287106 -0.421948 -0.202399 -0.250582 -0.633090 -0.043850 0.486903 -0.410478 -0.369178 0.167064 -0.225148 -0.229816 -0.239552 0.261340 0.475737 -0.358757 -0.246807 -0.363598 -0.380686 -0.236289 -0.233288 -0.231229 0.238764 0.240414 0.286609 0.234721 0.239561 0.225481 0.224516 0.228270 0.246223 0.257994 0.231184 0.237499 0.384594 0.230572 0.232508 0.233848 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 22 O O O O C C C C C C C C C C C C C C C C C C -0.287106 -0.037355 -0.202399 -0.250582 -0.153913 0.242759 0.486903 -0.175757 -0.129618 0.167064 0.000333 -0.005300 -0.011282 0.261340 0.475737 -0.112534 0.011188 -0.132414 -0.143186 -0.005717 -0.000780 0.002619 0.00000 -3.05276235e-01 -7.13236750e-01 -2.23679937e-01 3.14658239e+02 3.12479383e+01 1.95039755e+02 1.89502208e+01 1.53376956e+01 1.54397571e+02 -8.7167 -3.4779 -1.2210 0.0003 0.0004 0.0007 8.9906 16.5192 20.6993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5869 16.4314 20.6524 33.8285 46.8519 54.9441 62.9587 82.4794 99.6895 132.2736 162.9239 166.9662 211.1155 244.2452 274.6430 277.9304 303.1584 329.7814 380.4951 401.7765 402.1881 432.9666 483.2223 490.0795 516.7791 558.6675 564.0223 582.6784 614.8102 617.2733 622.4700 670.6476 679.3272 698.1699 702.8934 708.9845 760.1419 775.6317 798.2713 811.6674 848.5411 851.9051 863.7489 888.8014 899.6716 929.7118 930.6400 952.2442 975.0085 981.0134 988.6447 990.3036 991.5036 994.5710 998.0473 1012.5819 1025.8470 1027.1156 1041.4336 1061.0820 1084.1018 1088.5201 1116.1052 1172.5326 1174.7004 1188.8230 1191.7505 1193.9192 1217.7542 1218.9592 1236.6591 1276.6058 1300.0383 1309.1272 1321.1601 1330.4228 1337.4790 1344.6306 1383.9936 1388.1207 1440.7031 1441.5231 1466.2710 1485.0337 1485.8875 1582.0029 1594.4341 1606.8481 1615.0672 1620.3333 1646.6663 1681.7292 3011.7631 3040.2957 3076.3880 3101.8369 3115.2982 3124.5670 3125.1379 3130.3755 3137.2876 3142.3557 3148.1892 3153.2966 3163.0270 3163.7375 3168.3180 3521.7439 4.1093 5.0318 4.9147 5.9553 6.7795 6.1592 5.2904 6.3689 7.0006 4.8294 4.5439 3.9597 6.1471 6.6909 6.2886 3.0038 7.7740 3.1361 2.7994 2.8066 2.7537 4.8906 3.3540 2.8855 4.6000 5.5535 2.1890 2.3647 6.0342 6.0345 3.8400 4.8271 4.1084 1.6867 1.9870 4.4263 1.8694 1.9472 4.4031 4.2300 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