Gaussian 09 GINC-KIMIK2031 CBGUSER 000202696 EM64L-G09RevD.01 7-Nov-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 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10259.inp" -scrdir="/scratch/" chk=000202696.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 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 15.9949146 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 0 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 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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 16 17 17 18 18 19 19 20 20 21 22 22 23 12 31 13 32 14 15 16 33 7 12 14 13 15 9 12 18 13 19 11 14 16 15 17 20 21 24 22 25 23 26 21 27 28 23 29 30 1.3624 0.9988 1.3631 0.9983 1.231 1.2134 1.3465 1.0462 1.435 1.3853 1.4816 1.3846 1.4894 1.4103 1.4514 1.423 1.4518 1.423 1.4132 1.4682 1.4117 1.5049 1.3859 1.4219 1.415 1.0933 1.3774 1.0926 1.3774 1.0926 1.3796 1.0892 1.092 1.4201 1.0908 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 16 7 7 12 6 6 13 9 9 12 8 8 13 11 11 14 10 10 15 1 1 6 2 2 7 3 3 6 4 4 7 5 5 10 11 11 21 8 8 22 9 9 23 16 16 21 17 17 20 18 18 23 19 19 22 1 2 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 22 22 22 23 23 23 31 32 33 12 14 14 13 15 15 12 18 18 13 19 19 14 16 16 15 17 17 6 8 8 7 9 9 6 10 10 7 11 11 10 20 20 21 24 24 22 25 25 23 26 26 21 27 27 20 28 28 23 29 29 22 30 30 112.2573 112.2614 112.3757 119.4817 120.4374 120.0809 119.2597 121.1208 119.6195 118.433 119.3804 122.1866 118.4768 119.3466 122.1766 122.0268 118.0477 119.9255 120.4661 120.8829 118.651 116.9641 120.9133 122.1227 116.9226 120.8513 122.2261 121.4852 120.0102 118.5046 121.965 120.5907 117.4443 123.4308 115.2514 121.3177 120.1723 119.8434 119.9843 120.4338 118.832 120.7342 120.4404 118.8254 120.7342 118.9023 118.6279 122.4698 120.6771 119.0506 120.2723 120.1907 120.7512 119.0581 120.2081 120.74 119.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 33 33 12 12 14 14 7 7 14 14 7 7 12 12 6 6 15 15 6 6 13 13 12 12 18 18 9 9 18 18 9 9 12 12 8 8 19 19 8 8 13 13 14 14 16 16 11 11 16 16 11 11 14 14 10 10 17 17 10 10 15 15 5 5 10 10 11 11 24 24 8 8 25 25 9 9 26 26 16 16 27 27 18 18 29 29 1 1 2 2 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 12 12 13 13 16 16 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 6 8 7 9 10 20 13 15 13 15 1 8 1 8 3 10 3 10 2 9 2 9 4 11 4 11 13 19 13 19 1 6 1 6 22 25 22 25 2 7 2 7 23 26 23 26 15 17 15 17 3 6 3 6 5 20 5 20 4 7 4 7 21 24 21 24 21 27 21 27 20 28 20 28 23 29 23 29 22 30 22 30 17 28 17 28 19 30 19 30 -179.9922 0.0071 -179.9769 0.0291 -0.0013 179.9992 0.0008 -179.9988 -179.9958 0.0046 -179.9942 0.0065 0.0024 -179.9969 -179.9894 0.009 0.014 -179.9876 179.9994 -0.0067 -0.001 179.9928 179.9793 -0.0192 -0.0203 179.9812 0.0018 179.9977 -179.9947 0.0012 179.9929 -0.0078 -0.0106 179.9886 -0.0005 179.999 -179.9969 0.0026 179.999 0.0054 0.0032 -179.9904 -0.001 -179.9999 179.9947 -0.0042 -0.0078 179.9953 179.9935 -0.0034 179.9911 -0.0073 -0.0103 179.9913 -179.9954 0.004 0.0059 -179.9947 -179.9777 0.0208 0.0193 -179.9822 0.0007 179.999 -179.9963 0.002 179.9976 -0.0013 -0.0018 179.9992 0.0017 -179.9993 -179.9966 0.0024 -0.0004 179.9989 -179.9999 -0.0006 0.0001 -179.9994 179.999 -0.0005 -0.0011 179.9999 179.9978 -0.0012 0.0006 -179.9999 -179.9987 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 66216 LenC2= 10879 LenP2D= 35485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.41D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00818 0.00956 0.01373 0.01400 0.01474 0.01611 0.01631 0.01664 0.01693 0.01741 0.01774 0.01820 0.01909 0.01939 0.01951 0.01986 0.01997 0.02021 0.02028 0.02073 0.02074 0.02096 0.02099 0.02154 0.02166 0.02179 0.02190 0.02210 0.02239 0.09557 0.13203 0.14616 0.16000 0.16000 0.16000 0.16001 0.16010 0.16040 0.16317 0.16491 0.20772 0.22000 0.22131 0.22287 0.23342 0.23789 0.24504 0.24977 0.24991 0.25000 0.25000 0.25000 0.25034 0.25926 0.27195 0.29743 0.30580 0.32674 0.33055 0.34353 0.34451 0.34517 0.34584 0.34618 0.34712 0.34720 0.34904 0.36341 0.36787 0.38873 0.39380 0.39717 0.40550 0.40808 0.41420 0.42458 0.42583 0.42890 0.44852 0.46663 0.47544 0.47778 0.47901 0.48472 0.49109 0.50055 0.52391 0.53961 0.58752 0.63899 0.71474 0.75506 0.92415 RFO step: Lambda=-4.20517071D-07. 1 2 0.00036064 0.00000009 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.62511 1.87264 2.62572 1.87287 2.45600 2.40370 2.59103 1.97554 2.76161 2.67456 2.80745 2.67203 2.83638 2.71775 2.73804 2.70620 2.73940 2.70589 2.69142 2.77075 2.72520 2.82765 2.66380 2.68273 2.67698 2.06623 2.63979 2.07480 2.64001 2.07476 2.65758 2.06666 2.06990 2.69250 2.06790 2.06795 1.94254 1.94256 1.84875 2.08986 2.08944 2.10389 2.08246 2.10305 2.09767 2.08137 2.07135 2.13046 2.08230 2.07039 2.13049 2.12143 2.08021 2.08155 2.10970 2.10107 2.07242 2.07839 2.09145 2.11334 2.07562 2.09053 2.11704 2.12865 2.06944 2.08509 2.14410 2.08142 2.05767 2.12202 2.07063 2.09053 2.09241 2.06482 2.12596 2.12209 2.11583 2.04526 2.12230 2.11519 2.04569 2.09162 2.06385 2.12771 2.11053 2.08999 2.08266 2.08981 2.09785 2.09552 2.09042 2.09744 2.09532 -3.14147 0.00011 -3.14093 0.00068 0.00004 -3.14157 0.00013 -3.14146 -3.14140 0.00020 3.14157 -0.00001 -0.00009 3.14151 3.14156 0.00009 0.00003 -3.14143 3.14140 -0.00020 -0.00020 3.14138 3.14130 -0.00042 -0.00028 3.14119 -0.00005 3.14150 3.14156 -0.00008 3.14158 -0.00003 -0.00003 3.14155 0.00004 -3.14157 -3.14154 0.00003 -3.14144 0.00016 0.00020 -3.14138 0.00006 -3.14144 -3.14158 0.00011 -0.00006 -3.14159 3.14152 -0.00002 3.14155 -0.00017 -0.00003 3.14144 -3.14156 0.00005 0.00002 -3.14156 -3.14137 0.00034 0.00017 -3.14131 -0.00002 3.14156 -3.14156 0.00002 3.14156 -0.00004 -0.00005 3.14154 0.00003 -3.14157 -3.14155 0.00004 0.00002 3.14158 -3.14155 0.00001 0.00000 -3.14154 3.14150 -0.00004 0.00001 -3.14158 -3.14158 0.00001 -0.00004 3.14150 3.14159 -0.00006 0.00000 -0.00002 0.00001 -0.00005 0.00017 -0.00006 -0.00006 -0.00009 -0.00011 0.00006 0.00006 -0.00005 0.00004 -0.00004 -0.00008 -0.00001 -0.00001 0.00003 -0.00011 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00022 -0.00002 -0.00002 0.00005 0.00004 0.00006 -0.00010 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00010 -0.00009 -0.00001 -0.00005 0.00006 -0.00001 0.00004 0.00001 -0.00006 0.00003 0.00002 -0.00005 -0.00008 0.00006 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00005 -0.00027 -0.00006 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 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0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00002 -0.00014 0.00018 -0.00018 -0.00017 0.00020 -0.00022 0.00013 0.00024 -0.00011 0.00024 -0.00013 -0.00018 -0.00001 0.00001 0.00009 -0.00018 0.00010 0.00028 0.00001 -0.00012 0.00010 0.00017 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00023 0.00007 0.00000 0.00008 0.00001 0.00002 -0.00003 0.00010 -0.00067 -0.00011 -0.00009 0.00020 0.00015 0.00026 -0.00041 0.00012 0.00015 -0.00026 -0.00007 -0.00002 0.00009 0.00015 -0.00004 -0.00011 0.00008 0.00005 -0.00013 0.00045 -0.00042 -0.00003 -0.00016 0.00022 -0.00006 0.00013 0.00002 -0.00015 0.00017 0.00008 -0.00026 0.00001 0.00004 -0.00005 0.00004 0.00034 -0.00037 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0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00001 0.00004 -0.00001 0.00007 0.00015 0.00008 0.00017 0.00008 0.00002 0.00007 0.00000 0.00040 -0.00029 0.00045 -0.00024 -0.00001 0.00002 -0.00006 -0.00003 -0.00008 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 2.62506 1.87257 2.62570 1.87273 2.45613 2.40354 2.59091 1.97547 2.76134 2.67466 2.80769 2.67192 2.83662 2.71762 2.73784 2.70620 2.73938 2.70598 2.69121 2.77089 2.72542 2.82766 2.66369 2.68279 2.67714 2.06623 2.63973 2.07482 2.63996 2.07475 2.65735 2.06674 2.06990 2.69259 2.06792 2.06796 1.94247 1.94262 1.84784 2.08977 2.08940 2.10401 2.08260 2.10330 2.09728 2.08148 2.07149 2.13022 2.08223 2.07038 2.13057 2.12162 2.08015 2.08142 2.10977 2.10112 2.07230 2.07878 2.09110 2.11331 2.07546 2.09075 2.11698 2.12876 2.06955 2.08488 2.14428 2.08150 2.05740 2.12197 2.07068 2.09054 2.09246 2.06515 2.12558 2.12196 2.11563 2.04559 2.12222 2.11511 2.04586 2.09162 2.06359 2.12797 2.11049 2.08982 2.08287 2.08985 2.09797 2.09536 2.09046 2.09757 2.09516 -3.14144 0.00012 -3.14087 0.00071 0.00012 -3.14143 0.00009 -3.14154 -3.14146 0.00010 3.14157 0.00001 -0.00006 3.14156 3.14152 -0.00004 -0.00003 -3.14159 3.14140 -0.00018 -0.00016 3.14145 3.14090 -0.00010 -0.00073 3.14145 -0.00007 3.14149 3.14155 -0.00008 -3.14158 -0.00002 -0.00001 3.14155 0.00004 -3.14157 -3.14153 0.00005 -3.14141 0.00017 0.00022 -3.14138 0.00006 -3.14143 -3.14157 0.00013 0.00000 -3.14158 3.14156 -0.00003 -3.14157 -0.00001 0.00006 -3.14157 -3.14147 0.00007 0.00009 -3.14155 -3.14097 0.00005 0.00062 -3.14155 -0.00003 3.14157 3.14157 -0.00001 3.14148 -0.00009 -0.00006 3.14155 0.00004 -3.14156 -3.14157 0.00002 0.00002 3.14158 -3.14155 0.00000 0.00000 -3.14154 3.14150 -0.00004 0.00001 -3.14157 3.14158 0.00000 -0.00004 3.14149 3.14158 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000037 0.002093 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.936888e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 16 17 17 18 18 19 19 20 20 21 22 22 23 12 31 13 32 14 15 16 33 7 12 14 13 15 9 12 18 13 19 11 14 16 15 17 20 21 24 22 25 23 26 21 27 28 23 29 30 1.3891 0.991 1.3895 0.9911 1.2997 1.272 1.3711 1.0454 1.4614 1.4153 1.4856 1.414 1.5009 1.4382 1.4489 1.4321 1.4496 1.4319 1.4242 1.4662 1.4421 1.4963 1.4096 1.4196 1.4166 1.0934 1.3969 1.0979 1.397 1.0979 1.4063 1.0936 1.0953 1.4248 1.0943 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 16 7 7 12 6 6 13 9 9 12 8 8 13 11 11 14 10 10 15 1 1 6 2 2 7 3 3 6 4 4 7 5 5 10 11 11 21 8 8 22 9 9 23 16 16 21 17 17 20 18 18 23 19 19 22 1 2 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 22 22 22 23 23 23 31 32 33 12 14 14 13 15 15 12 18 18 13 19 19 14 16 16 15 17 17 6 8 8 7 9 9 6 10 10 7 11 11 10 20 20 21 24 24 22 25 25 23 26 26 21 27 27 20 28 28 23 29 29 22 30 30 111.2992 111.3005 105.9253 119.7401 119.716 120.544 119.3163 120.4959 120.1878 119.254 118.6798 122.0662 119.3069 118.6248 122.0683 121.5487 119.1874 119.2639 120.8768 120.3826 118.7407 119.0832 119.8313 121.0855 118.9243 119.7785 121.2973 121.9625 118.5703 119.4671 122.8477 119.2568 117.8955 121.583 118.6386 119.7783 119.8863 118.3053 121.8085 121.5867 121.2283 117.185 121.599 121.1917 117.2093 119.8411 118.2499 121.909 120.9244 119.7477 119.3279 119.7376 120.1981 120.0643 119.7721 120.1747 120.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 32 32 33 33 12 12 14 14 7 7 14 14 7 7 12 12 6 6 15 15 6 6 13 13 12 12 18 18 9 9 18 18 9 9 12 12 8 8 19 19 8 8 13 13 14 14 16 16 11 11 16 16 11 11 14 14 10 10 17 17 10 10 15 15 5 5 10 10 11 11 24 24 8 8 25 25 9 9 26 26 16 16 27 27 18 18 29 1 1 2 2 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 12 12 13 13 16 16 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 6 8 7 9 10 20 13 15 13 15 1 8 1 8 3 10 3 10 2 9 2 9 4 11 4 11 13 19 13 19 1 6 1 6 22 25 22 25 2 7 2 7 23 26 23 26 15 17 15 17 3 6 3 6 5 20 5 20 4 7 4 7 21 24 21 24 21 27 21 27 20 28 20 28 23 29 23 29 22 30 22 30 17 28 17 28 19 30 19 -179.9929 0.0064 -179.9618 0.0387 0.0025 -179.9985 0.0073 -179.9922 -179.9888 0.0116 179.9986 -0.0007 -0.0053 179.9954 179.998 0.0052 0.0019 -179.9908 179.9888 -0.0116 -0.0116 179.9879 179.9834 -0.0238 -0.0161 179.9767 -0.0027 179.9948 179.998 -0.0045 -180.0008 -0.0015 -0.0015 179.9978 0.0023 -179.9989 -179.997 0.0017 -179.9911 0.0094 0.0115 -179.988 0.0035 -179.991 -179.9991 0.0064 -0.0033 -180.0 179.9957 -0.001 -180.0026 -0.0096 -0.0016 -180.0086 -179.9979 0.003 0.0011 -179.9979 -179.9872 0.0197 0.0095 -179.9835 -0.0013 179.998 180.0019 0.0012 179.9981 -0.0021 -0.0028 179.997 0.0016 -179.9985 -179.9977 0.0022 0.0012 179.9992 -179.9977 0.0004 0.0 -179.9969 179.9947 -0.0022 0.0005 -179.9994 180.0007 0.0008 -0.0023 179.9946 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516600 0.000000 2.446790 5.981032 0.000000 5.980825 2.445906 5.399501 0.000000 5.019441 7.446024 2.573667 6.019603 0.000000 2.342359 3.659931 2.369758 3.654443 4.368570 0.000000 3.661822 2.341896 3.655375 2.367308 5.190600 1.435025 0.000000 2.448355 3.711911 4.274137 5.087349 6.672007 2.482771 2.863416 0.000000 3.710982 2.448595 5.086891 4.273172 7.227627 2.860318 2.483731 1.410253 0.000000 4.213444 5.061354 2.340766 3.630362 2.429088 2.535187 2.909755 5.017935 5.213650 0.000000 5.071382 4.241830 3.626917 2.365556 3.682801 2.926612 2.559116 5.235673 5.042749 1.413237 0.000000 1.362356 4.155901 2.822830 4.801369 5.252667 1.385320 2.436216 1.451449 2.458599 3.803976 4.311903 0.000000 4.155066 1.363124 4.800383 2.821479 6.549358 2.432861 1.384623 2.459481 1.451821 4.294375 3.830041 2.793566 0.000000 2.746504 4.873299 1.231030 4.168701 2.889816 1.481604 2.531529 3.836017 4.341849 1.468243 2.520667 2.484305 3.790807 0.000000 4.889175 2.739079 4.186272 1.213430 4.960168 2.546920 1.489369 4.352555 3.840014 2.533527 1.504927 3.806241 2.484723 2.955374 0.000000 5.101739 6.439130 2.792637 4.786555 1.346537 3.830115 4.321405 6.289968 6.595436 1.411671 2.422025 4.975596 5.706028 2.493303 3.812200 0.000000 6.428640 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7.685559 4.671176 5.431304 2.163587 3.457173 9.708292 10.076340 1.093630 2.190817 10.936051 11.103301 4.376146 9.831123 10.469635 0.000000 8.242775 7.359546 6.111589 4.866223 4.562456 6.278820 5.985336 8.682005 8.476293 3.931161 3.436769 7.670793 7.199784 5.397177 4.678316 3.434917 2.178608 10.067946 9.719566 2.164843 1.095343 11.101365 10.942689 2.536492 10.454420 9.849943 2.521038 0.000000 4.945163 6.217687 7.402729 8.302794 9.868460 5.934551 6.240379 3.459234 3.949136 8.477486 8.705927 4.683433 5.398661 7.202493 7.715893 9.710368 10.065519 2.164859 3.431572 10.948779 11.098050 1.094288 2.188546 10.386038 2.449138 4.314958 11.867711 12.135428 0.000000 6.216971 4.944388 8.290555 7.415602 10.561261 6.235419 5.935945 3.948120 3.459136 8.687610 8.498208 5.396921 4.683856 7.698081 7.210925 10.076424 9.707432 3.431102 2.164733 11.113798 10.941515 2.188444 1.094310 9.761026 4.314457 2.449278 12.139492 11.877798 2.521052 0.000000 0.990959 6.073174 3.499367 6.896610 5.983759 3.256600 4.464968 2.492294 3.920968 5.296140 6.107469 1.977826 4.702143 3.832586 5.803442 6.186228 7.499530 2.402721 4.866460 7.572454 8.131066 3.755977 4.814777 8.196711 1.798160 5.925929 8.310883 9.226165 4.236791 5.831610 0.000000 6.072464 0.991081 6.891047 3.514429 8.462708 4.458915 3.254394 3.920895 2.492044 6.099218 5.320378 4.701539 1.978219 5.777590 3.828961 7.524411 6.196145 4.866605 2.401929 8.160396 7.579228 4.814748 3.755150 5.950304 5.926234 1.796435 9.252777 8.339168 5.831358 4.235327 6.371152 0.000000 4.066711 7.193558 1.543068 6.072477 1.045412 3.714540 4.787680 5.849545 6.572394 2.423543 3.839725 4.407967 6.104493 2.268845 4.867291 1.938924 4.625827 6.809311 7.995181 3.245933 4.384324 8.165882 8.693432 5.695826 6.667274 8.700952 3.614221 5.356802 8.945229 9.785506 4.975226 8.035299 0.000000 0.5509057 0.1800733 0.1357131 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= 241 241 241 242 242 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 66216 LenC2= 10846 LenP2D= 35269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.24D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1066.34053346983 -1066.35625008032 -0.015716610487 -1066.07125267989 0.284997400428 -1066.54723935613 -0.475986676242 -1066.59572412052 -0.048484764382 -1066.67266592329 -0.076941802771 -1066.69978295198 -0.027117028694 -1066.70333682765 -0.003553875667 -1066.70433704483 -0.001000217180 -1066.70441452290 -0.000077478072 -1066.70443317234 -0.000018649439 -1066.70443570191 -0.000002529576 -1066.70449605890 -0.000060356981 -1066.70449631712 -0.000000258223 -1066.70449628381 0.000000033313 -1066.70449644616 -0.000000162358 -1066.70449646185 -0.000000015684 -1066.70449646252 -0.000000000675 -1066.70449646255 -0.000000000027 -1066.70449646259 -0.000000000040 -1066.70449646 20 1.062951984097e+03 -6.123227109821e+03 2.178274459901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79418650e+00 1.56809338e-01 1.46308440e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 -0.014237948 0.028876969 0.000073632 -0.017494591 -0.025607081 0.000089096 0.015676180 0.080780034 -0.000086398 0.005186338 -0.081363449 0.000006066 -0.007964479 0.041870291 0.000041927 0.011128604 -0.007949684 -0.000067797 0.011490395 0.007104381 -0.000062119 0.010682025 0.013097191 -0.000059844 0.008651003 -0.014422809 -0.000043909 -0.006702335 -0.005050436 0.000033387 -0.016870207 -0.000653454 0.000093823 -0.016096162 -0.001944301 0.000092457 -0.016252793 0.003808826 0.000092785 -0.004705705 -0.066960259 0.000033431 0.008059561 0.069798099 -0.000075422 0.012523459 -0.003505738 -0.000069332 0.012811726 -0.013401786 -0.000070064 0.013983856 0.005406608 -0.000081807 0.013060497 -0.007218016 -0.000074653 -0.002381555 0.012061290 0.000014517 0.001279078 -0.018579230 -0.000006092 -0.015023332 0.001052860 0.000082794 -0.015006788 0.001042798 0.000081257 -0.002643283 -0.000106183 0.000015950 -0.005354912 0.003667133 0.000030167 -0.005760027 -0.002846738 0.000033770 0.001657192 0.002318338 -0.000010579 0.002372148 -0.000770441 -0.000013337 -0.001776201 0.001959535 0.000009747 -0.001990763 -0.001680280 0.000012538 0.005915182 -0.002845267 -0.000033143 0.005746306 0.001905215 -0.000028419 0.010037533 -0.019844418 -0.000054430 0.081363449 0.017728284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.72541998055 -1066.72544257923 -0.000022598682 -1066.72542590909 0.000016670142 -1066.72544782158 -0.000021912487 -1066.72544852018 -0.000000698600 -1066.72544854885 -0.000000028670 -1066.72544856032 -0.000000011473 -1066.72544856112 -0.000000000803 -1066.72544856113 -0.000000000001 -1066.72544856117 -0.000000000043 -1066.72544856112 0.000000000049 -1066.72544856 11 1.061775636542e+03 -6.079500798423e+03 2.156940125965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817857 -18.815588 -18.773414 -18.762526 -18.745354 -10.003482 -10.001284 -10.000023 -9.989757 -9.979217 -9.961130 -9.960847 -9.952703 -9.952319 -9.947387 -9.947182 -9.947103 -9.943968 -9.927213 -9.926912 -9.921656 -9.913811 -9.908980 -1.004395 -1.001760 -0.974879 -0.941230 -0.940098 -0.831470 -0.796836 -0.781928 -0.733409 -0.732644 -0.702768 -0.697465 -0.683015 -0.628152 -0.623775 -0.599081 -0.582340 -0.567050 -0.554451 -0.543064 -0.524207 -0.499782 -0.478958 -0.475246 -0.466101 -0.454125 -0.438326 -0.435529 -0.430372 -0.416934 -0.416706 -0.402421 -0.394922 -0.387155 -0.375805 -0.373399 -0.362284 -0.357475 -0.353756 -0.349433 -0.341018 -0.340330 -0.331961 -0.329410 -0.327314 -0.323467 -0.297876 -0.290241 -0.281679 -0.271607 -0.257108 -0.241083 -0.213337 -0.205444 -0.199079 -0.194229 -0.130387 -0.111834 -0.069672 -0.064474 -0.026384 -0.016258 0.003226 0.006117 0.014676 0.044752 0.078025 0.081297 0.095309 0.104202 0.109965 0.115534 0.124606 0.131664 0.137554 0.148627 0.150712 0.167000 0.170713 0.175922 0.186955 0.191962 0.197155 0.205988 0.207661 0.215984 0.221412 0.227874 0.229200 0.241618 0.247086 0.251682 0.256527 0.262705 0.265565 0.271137 0.275789 0.284875 0.292037 0.301649 0.303170 0.304869 0.319386 0.325861 0.332069 0.338220 0.339480 0.341414 0.342292 0.354654 0.357710 0.363779 0.371785 0.372374 0.376214 0.377125 0.380717 0.385289 0.387310 0.391160 0.402264 0.403505 0.407247 0.411338 0.421113 0.431569 0.445804 0.457006 0.460613 0.469429 0.478481 0.485477 0.498025 0.501910 0.510432 0.520067 0.521606 0.529379 0.533263 0.542533 0.564402 0.576868 0.581479 0.594566 0.599921 0.607461 0.629598 0.647569 0.653372 0.662516 0.673956 0.697280 0.709637 0.712856 0.733741 0.742512 0.757623 0.766769 0.774830 0.790865 0.818430 0.840040 0.840481 0.848393 0.865918 0.871321 0.893086 0.901273 0.912969 0.932859 0.945709 0.947846 0.959675 0.972327 0.992769 1.005617 1.015622 1.022756 1.040112 1.069996 1.081274 1.090681 1.111678 1.129720 1.136502 1.153609 1.175899 1.181546 1.198762 1.216317 1.230536 1.236792 1.241527 1.264705 1.279075 1.318513 1.384956 1.436378 1.472131 1.665948 1.685682 1.738097 1.769652 1.791597 22.199169 22.408996 22.451681 22.518948 22.532307 22.555825 22.567879 22.592127 22.625864 22.629568 22.660514 22.698269 22.704363 22.729051 22.739088 22.746823 22.782561 22.789991 41.486627 41.516296 41.541786 41.553572 41.579373 29.115841 29.115850 29.115719 29.116743 29.116641 15.954712 15.954700 15.954596 15.954481 15.955307 15.952409 15.952496 15.953993 15.954115 15.955039 15.952810 15.955522 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85933 0.95728 0.89619 1.14336 1.01324 1.28879 0.30798 0.23891 0.50040 1.13235 0.85932 0.95752 0.89598 1.11835 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0.06439 0.17826 1.17453 0.81363 0.77991 0.40220 0.92588 0.86298 0.70552 0.31387 0.07720 0.18697 1.17446 0.81382 0.77481 0.33737 0.95621 0.80010 0.76775 0.01350 0.03849 0.18443 1.17435 0.81399 0.75083 0.57329 0.90662 0.96527 0.74886 0.06339 0.21068 0.21942 1.17435 0.81401 0.74908 0.55138 0.92084 0.93096 0.76847 0.04262 0.15337 0.25763 1.17435 0.81401 0.74911 0.55052 0.91855 0.93340 0.76832 0.02711 0.16621 0.25748 1.17436 0.81407 0.75254 0.55331 0.93087 0.92246 0.76964 0.15533 0.04236 0.24491 1.17443 0.81410 0.75813 0.53130 0.94206 0.92471 0.73080 0.08749 -0.01301 0.23996 1.17441 0.81410 0.75503 0.54760 0.93908 0.91957 0.74729 0.10153 0.04632 0.22895 1.17441 0.81409 0.75515 0.54793 0.94359 0.91535 0.74653 0.11980 0.02780 0.22881 0.50948 0.19891 0.51853 0.28731 0.51844 0.28702 0.51041 0.22936 0.51517 0.24784 0.51455 0.24123 0.51456 0.24126 0.48503 0.15886 0.48543 0.16065 0.43533 0.17823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.337833 -0.338268 -0.297356 -0.165776 -0.393156 0.263080 0.217391 0.342300 0.333848 0.012191 0.321359 -0.182482 -0.185797 -0.002662 -0.242696 0.139043 -0.426693 -0.362697 -0.359066 -0.359846 -0.189970 -0.273869 -0.273467 0.291616 0.194159 0.194544 0.260230 0.236990 0.244216 0.244187 0.356115 0.353915 0.386448 0.00000 -3.00122169e+00 -2.84515402e-02 1.58091622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6283 -0.0723 0.0402 7.6288 -91.9502 -137.2325 -135.0621 -9.3201 -0.4842 0.0577 29.4647 -15.8176 -13.6472 -9.3201 -0.4842 0.0577 -116.1087 17.9938 -13.3055 -88.2377 -51.8914 -2.3162 4.8950 0.6482 -4.0197 -0.0134 -6192.4011 -2297.5603 -141.1971 -230.2167 7.2522 -69.9740 1.1919 22.8243 -0.0108 -1424.7273 -1396.0666 -411.6364 -0.2357 2.7573 11.7712 0 -1066.7254486 5.621E-9 5.759E-5 21.9063038,-11.7599771,-10.1463267,-6.9292534,-0.3599852,0.0429215 C01 [X(C18H10O5)] -3.0012217 -0.0284515 0.0158092 @ -0.000077879 0.000017056 -0.000000130 -0.000012408 -0.000021300 0.000001575 0.000031892 0.000170665 0.000003305 0.000000851 0.000061074 0.000008640 -0.000014181 0.000073340 0.000001496 -0.000020960 -0.000187042 0.000001537 -0.000036568 0.000214543 0.000007583 0.000050491 -0.000021634 -0.000000744 0.000050677 0.000043313 -0.000000455 -0.000097307 -0.000177052 0.000002394 0.000021110 0.000117925 0.000008731 -0.000047313 0.000006609 0.000000497 0.000004686 0.000001529 0.000000076 0.000037890 -0.000070234 -0.000006204 0.000019256 -0.000170233 -0.000024497 0.000038764 0.000070767 -0.000001944 -0.000122491 -0.000010842 0.000001096 -0.000035680 0.000026458 0.000000281 -0.000060455 0.000005333 0.000000152 -0.000023035 -0.000138936 0.000000561 0.000064155 0.000104562 -0.000000462 0.000042464 0.000033698 -0.000000301 0.000029909 -0.000042527 -0.000000372 0.000041569 -0.000004794 -0.000000281 0.000031767 0.000007638 -0.000000532 0.000006112 0.000002554 0.000000189 0.000007592 0.000038486 0.000000187 -0.000015474 -0.000021393 0.000000242 -0.000010462 -0.000007724 -0.000000087 -0.000012125 0.000017619 0.000000021 0.000015186 -0.000011816 0.000000367 0.000048336 0.000011524 -0.000001359 0.000043630 -0.000139166 -0.000001564 296.1895999999998 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000202696 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17570.inp" -scrdir="/scratch/" chk=000202696-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 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 15.9949146 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 0 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 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| 0.000232 0.000061 0.002038 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.108551e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0595763956 250 592 250 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634305 0.000000 2.554800 6.139536 0.000000 6.143253 2.569359 5.529082 0.000000 5.052202 7.562719 2.498312 6.101926 0.000000 2.417477 3.748408 2.437304 3.744108 4.364129 0.000000 3.753900 2.414624 3.744888 2.437597 5.219805 1.461383 0.000000 2.455922 3.760126 4.343684 5.188481 6.665813 2.494000 2.888488 0.000000 3.759248 2.456171 5.178509 4.355024 7.246209 2.882783 2.496065 1.438169 0.000000 4.311680 5.165684 2.379403 3.681700 2.455769 2.549512 2.931325 5.043477 5.243562 0.000000 5.172418 4.335913 3.684060 2.391094 3.736934 2.943316 2.567760 5.261036 5.063655 1.424238 0.000000 1.389149 4.245241 2.895231 4.922868 5.250797 1.415315 2.488131 1.448909 2.490839 3.845757 4.358598 0.000000 4.244902 1.389473 4.916507 2.905938 6.603720 2.481626 1.413975 2.492134 1.449629 4.345291 3.867197 2.855800 0.000000 2.846305 4.963188 1.299658 4.230781 2.879093 1.485638 2.548564 3.856060 4.368407 1.466221 2.522598 2.519397 3.836563 0.000000 4.989387 2.841889 4.258438 1.271983 4.995605 2.571911 1.500945 4.389427 3.868892 2.540635 1.496331 3.862400 2.527152 2.959511 0.000000 5.200610 6.578108 2.795155 4.863084 1.371113 3.864173 4.373421 6.333178 6.651417 1.442114 2.472125 5.028290 5.787374 2.509329 3.853784 0.000000 6.551876 5.209665 4.838319 2.798639 4.211563 4.352914 3.852264 6.638363 6.326850 2.458920 1.409619 5.768209 5.025618 3.809738 2.500897 2.840780 0.000000 2.900229 4.925074 5.266662 6.589419 7.714924 3.811432 4.320203 1.432060 2.468995 6.337600 6.664470 2.520571 3.793415 5.039940 5.821063 7.548828 8.052413 0.000000 4.923969 2.899954 6.578697 5.279483 8.678061 4.314362 3.812316 2.468153 1.431897 6.647685 6.358794 3.791682 2.521086 5.799994 5.048062 8.066403 7.546534 2.811418 0.000000 6.582947 7.177337 4.214287 5.066105 2.400241 5.025084 5.229998 7.519071 7.655926 2.475603 2.841747 6.294571 6.614392 3.809000 4.337758 1.419638 2.456036 8.802080 9.030054 0.000000 7.147454 6.589234 5.040963 4.214938 3.685298 5.210409 5.013934 7.639697 7.509778 2.835820 2.446174 6.592825 6.289809 4.301844 3.806544 2.445407 1.416596 9.011915 8.796163 1.406329 0.000000 4.297084 5.147479 6.626855 7.208719 9.045319 4.963373 5.172251 2.469374 2.854848 7.512844 7.666057 3.801073 4.304380 6.297593 6.637770 8.791554 9.011381 1.396915 2.441017 9.988441 10.076487 0.000000 5.146615 4.296933 7.196444 6.639540 9.477123 5.167578 4.965541 2.853809 2.469482 7.647242 7.533113 4.302618 3.801856 6.620603 6.308665 9.021298 8.786481 2.440488 1.397033 10.090851 9.979203 1.424810 0.000000 7.287481 5.000266 5.796399 2.435943 5.304898 4.961731 4.161246 7.042834 6.512945 3.437435 2.155043 6.357276 5.114294 4.675603 2.670527 3.934006 1.093402 8.474482 7.601258 3.454771 2.198881 9.306298 8.915684 0.000000 2.602197 5.914068 5.144163 7.367186 7.641545 4.193983 4.993262 2.210564 3.476586 6.595535 7.132817 2.785541 4.696886 5.193256 6.476624 7.672087 8.541021 1.097938 3.908569 9.002229 9.373485 2.135006 3.418840 9.073048 0.000000 5.912709 2.600875 7.357303 5.157135 9.300563 4.986425 4.192725 3.475687 2.210010 7.118192 6.617344 4.694998 2.785221 6.452660 5.195043 8.558521 7.674615 3.908549 1.097916 9.395550 9.001176 3.419380 2.135365 7.571550 5.005085 0.000000 7.332920 8.270405 4.847124 6.140132 2.605503 5.984219 6.291257 8.470798 8.687696 3.456517 3.935174 7.188391 7.685559 4.671177 5.431304 2.163588 3.457173 9.708292 10.076341 1.093631 2.190817 10.936051 11.103302 4.376146 9.831123 10.469636 0.000000 8.242774 7.359545 6.111589 4.866223 4.562455 6.278820 5.985335 8.682005 8.476293 3.931161 3.436768 7.670793 7.199783 5.397177 4.678315 3.434916 2.178608 10.067946 9.719566 2.164843 1.095342 11.101364 10.942689 2.536491 10.454420 9.849943 2.521037 0.000000 4.945163 6.217687 7.402729 8.302794 9.868460 5.934552 6.240379 3.459234 3.949136 8.477486 8.705927 4.683433 5.398662 7.202493 7.715894 9.710368 10.065519 2.164859 3.431572 10.948780 11.098051 1.094288 2.188546 10.386039 2.449137 4.314958 11.867712 12.135428 0.000000 6.216971 4.944388 8.290554 7.415602 10.561261 6.235419 5.935945 3.948119 3.459135 8.687610 8.498208 5.396920 4.683856 7.698080 7.210925 10.076424 9.707432 3.431102 2.164733 11.113798 10.941515 2.188445 1.094310 9.761026 4.314456 2.449278 12.139492 11.877797 2.521052 0.000000 0.990959 6.073174 3.499367 6.896610 5.983760 3.256600 4.464969 2.492294 3.920967 5.296140 6.107469 1.977826 4.702143 3.832586 5.803441 6.186228 7.499529 2.402721 4.866460 7.572454 8.131067 3.755976 4.814777 8.196711 1.798160 5.925928 8.310884 9.226164 4.236791 5.831610 0.000000 6.072464 0.991081 6.891047 3.514429 8.462709 4.458915 3.254393 3.920895 2.492044 6.099218 5.320378 4.701539 1.978219 5.777590 3.828961 7.524411 6.196145 4.866604 2.401930 8.160395 7.579228 4.814748 3.755151 5.950304 5.926233 1.796436 9.252778 8.339167 5.831358 4.235327 6.371152 0.000000 4.066712 7.193558 1.543069 6.072477 1.045412 3.714540 4.787680 5.849546 6.572394 2.423542 3.839725 4.407967 6.104493 2.268845 4.867291 1.938924 4.625827 6.809311 7.995181 3.245933 4.384324 8.165881 8.693432 5.695826 6.667274 8.700952 3.614221 5.356801 8.945229 9.785506 4.975227 8.035299 0.000000 C18H10O5 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 0 296.1895999999998 AuxInfo=1/0/N:23,22,21,19,18,17,20,9,8,11,16,10,7,6,13,12,15,14,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:33OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s8;;s10;s1s6s8;s2s7s9;s3s6s10;s4s7s11;s5s10;s11;s8;s9;s16;s17s20;s18;s19s22;s17;s18;s19;s20;s21;s22;s23;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5509057 0.1800733 0.1357131 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= 66216 LenC2= 10846 LenP2D= 35269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.24D-05 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1066.36702121530 -1066.36678565583 0.000235559463 -1066.13546755499 0.231318100843 -1064.67951458451 1.455952970478 -1064.67966527596 -0.000150691451 -1063.58496173652 1.094703539438 -1063.21034214069 0.374619595837 -1054.15936187998 9.050980260704 -1064.25609365859 -10.096731778601 -1064.70526007427 -0.449166415683 -1066.48097433228 -1.775714258016 -1066.54953313295 -0.068558800665 -1066.68951247061 -0.139979337656 -1066.71440147324 -0.024889002632 -1066.72452717480 -0.010125701562 -1066.72529294439 -0.000765769591 -1066.72542226544 -0.000129321053 -1066.72544713107 -0.000024865627 -1066.72545297542 -0.000005844351 -1066.72545485806 -0.000001882639 -1066.72545497529 -0.000000117234 -1066.72545506393 -0.000000088637 -1066.72545507002 -0.000000006092 -1066.72545507062 -0.000000000598 -1066.72545507076 -0.000000000139 -1066.72545507076 0.000000000004 -1066.72545507076 -0.000000000005 -1066.72545507 27 1.061775625541e+03 -6.079500772670e+03 2.156940115662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.20D+03 3.94D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.78D+02 2.82D+00. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.39D+00 1.22D-01. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.41D-03 3.52D-03. 92 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.39D-07 4.04D-05. 26 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.32D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.15D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 516 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.352 11.968 241.516 0.001 0.001 78.195 942.068 19.405 652.943 -0.002 -0.006 119.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3363.700S Tue Nov 7 13:26:47 2017 -18.81786 -18.81559 -18.77341 -18.76253 -18.74535 -10.00348 -10.00128 -10.00002 -9.98976 -9.97922 -9.96113 -9.96085 -9.95270 -9.95232 -9.94739 -9.94718 -9.94710 -9.94397 -9.92721 -9.92691 -9.92166 -9.91381 -9.90898 -1.00440 -1.00176 -0.97488 -0.94123 -0.94010 -0.83147 -0.79684 -0.78193 -0.73341 -0.73264 -0.70277 -0.69747 -0.68302 -0.62815 -0.62377 -0.59908 -0.58234 -0.56705 -0.55445 -0.54306 -0.52421 -0.49978 -0.47896 -0.47525 -0.46610 -0.45412 -0.43833 -0.43553 -0.43037 -0.41693 -0.41671 -0.40242 -0.39492 -0.38715 -0.37581 -0.37340 -0.36228 -0.35747 -0.35376 -0.34943 -0.34102 -0.34033 -0.33196 -0.32941 -0.32731 -0.32347 -0.29788 -0.29024 -0.28168 -0.27161 -0.25711 -0.24108 -0.21334 -0.20544 -0.19908 -0.19423 -0.13039 -0.11183 -0.06967 -0.06447 -0.02638 -0.01626 0.00323 0.00612 0.01468 0.04475 0.07803 0.08130 0.09531 0.10420 0.10997 0.11553 0.12461 0.13166 0.13755 0.14863 0.15071 0.16700 0.17071 0.17592 0.18696 0.19196 0.19716 0.20599 0.20766 0.21598 0.22142 0.22787 0.22920 0.24162 0.24709 0.25168 0.25653 0.26271 0.26557 0.27114 0.27579 0.28488 0.29204 0.30165 0.30317 0.30487 0.31939 0.32586 0.33207 0.33822 0.33948 0.34142 0.34229 0.35466 0.35771 0.36378 0.37179 0.37238 0.37621 0.37713 0.38072 0.38529 0.38731 0.39116 0.40227 0.40351 0.40725 0.41134 0.42111 0.43157 0.44581 0.45700 0.46061 0.46943 0.47848 0.48548 0.49803 0.50192 0.51043 0.52007 0.52161 0.52938 0.53326 0.54254 0.56440 0.57687 0.58148 0.59457 0.59992 0.60746 0.62960 0.64757 0.65337 0.66252 0.67396 0.69728 0.70964 0.71286 0.73374 0.74251 0.75762 0.76677 0.77483 0.79086 0.81843 0.84004 0.84048 0.84839 0.86592 0.87132 0.89309 0.90127 0.91297 0.93286 0.94570 0.94785 0.95967 0.97233 0.99277 1.00561 1.01562 1.02275 1.04010 1.06999 1.08127 1.09068 1.11168 1.12972 1.13650 1.15361 1.17590 1.18154 1.19876 1.21632 1.23054 1.23678 1.24153 1.26471 1.27907 1.31851 1.38496 1.43638 1.47213 1.66595 1.68568 1.73810 1.76966 1.79160 22.19917 22.40900 22.45168 22.51895 22.53231 22.55582 22.56788 22.59213 22.62586 22.62957 22.66051 22.69827 22.70436 22.72905 22.73909 22.74682 22.78256 22.78999 41.48663 41.51630 41.54179 41.55357 41.57937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.337842 -0.338267 -0.297359 -0.165786 -0.393158 0.263009 0.217364 0.342319 0.333885 0.012237 0.321323 -0.182487 -0.185795 -0.002666 -0.242632 0.139049 -0.426675 -0.362715 -0.359074 -0.359857 -0.189970 -0.273866 -0.273467 0.291612 0.194162 0.194544 0.260232 0.236990 0.244214 0.244187 0.356118 0.353918 0.386451 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 23 O O O O O C C C C C C C C C C C C C C C C C C 0.018276 0.015651 -0.297359 -0.165786 -0.006707 0.263009 0.217364 0.342319 0.333885 0.012237 0.321323 -0.182487 -0.185795 -0.002666 -0.242632 0.139049 -0.135063 -0.168553 -0.164530 -0.099625 0.047020 -0.029653 -0.029280 0.00000 -3.00141748e+00 -8.23626415e-03 7.56691615e-04 4.43351705e+02 1.19675407e+01 2.41516118e+02 1.06729109e-03 1.03465606e-03 7.81948328e+01 -8.3429 -0.0005 -0.0003 0.0004 2.8397 7.7096 16.2186 26.5672 33.4578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5282 26.5416 33.4540 61.0764 109.9295 158.8703 159.3657 182.5685 227.6282 246.8110 262.4342 286.3474 286.4958 297.1327 329.9668 353.6928 374.6270 402.3052 428.5975 435.2062 440.3944 446.3595 452.1096 474.1483 500.9318 513.2327 520.3267 542.6193 545.9894 605.5360 630.3208 648.9819 656.2499 707.8177 710.9090 724.9748 752.0643 768.2023 775.4359 811.2534 813.3274 853.5690 858.9161 885.1344 912.1208 934.2517 938.3700 979.2936 984.7659 988.2468 998.7246 1021.9349 1047.5588 1060.2652 1094.9163 1116.6324 1156.4069 1160.9810 1177.2960 1198.5815 1206.2974 1255.9564 1267.3243 1275.8867 1285.3380 1301.9192 1349.4535 1362.3512 1373.9206 1412.2445 1427.5043 1431.3420 1439.5685 1450.0294 1454.3969 1500.8807 1529.4680 1540.0512 1578.9896 1589.1087 1591.1018 1619.9097 1628.4630 2641.1044 3096.7912 3100.0084 3142.8013 3152.1813 3170.0518 3173.0605 3178.9881 3538.6437 3539.5060 5.2096 6.2522 5.9813 2.6656 8.1354 6.4938 5.3684 5.1279 3.4263 2.1099 7.2730 5.5921 1.4004 4.3554 7.2257 8.0780 7.2794 6.7575 11.0457 6.2701 4.8143 2.4180 10.2750 9.0866 8.6810 4.2427 6.9146 4.8036 7.3131 6.8509 4.3402 4.3928 5.3015 3.4379 6.9986 6.5070 1.7944 4.2394 2.1615 6.3742 1.7013 2.3613 7.9146 4.6301 6.3983 1.5482 1.3840 1.0643 1.3510 7.2564 1.3603 4.5552 2.4265 1.8849 3.6207 3.3602 1.4827 1.3551 1.3154 1.1905 1.8362 1.7287 3.7449 2.9061 2.5292 2.9424 6.8480 3.5779 4.8093 8.9077 6.6018 2.4178 2.7066 3.7880 4.5283 3.0558 7.3493 3.6983 4.2639 7.3339 6.6987 5.8380 5.9206 1.0714 1.0883 1.0889 1.0879 1.0911 1.0921 1.0995 1.0981 1.0647 1.0649 0.0007 0.0026 0.0039 0.0059 0.0579 0.0966 0.0803 0.1007 0.1046 0.0757 0.2951 0.2702 0.0677 0.2266 0.4635 0.5954 0.6019 0.6444 1.1955 0.6997 0.5501 0.2838 1.2374 1.2036 1.2834 0.6584 1.1030 0.8333 1.2845 1.4800 1.0160 1.0901 1.3452 1.0148 2.0840 2.0150 0.5980 1.4740 0.7658 2.4717 0.6631 1.0136 3.4402 2.1373 3.1363 0.7962 0.7180 0.6014 0.7719 4.1754 0.7994 2.8029 1.5689 1.2484 2.5575 2.4685 1.1682 1.0761 1.0742 1.0077 1.5742 1.6066 3.5437 2.7874 2.4618 2.9385 7.3473 3.9125 5.3487 10.4673 7.9263 2.9184 3.3047 4.6926 5.6435 4.0558 10.1292 5.1680 6.2635 10.9116 9.9917 9.0260 9.2507 4.4034 6.1492 6.1652 6.3313 6.3877 6.4660 6.5225 6.5384 7.8553 7.8604 16.0324 0.4019 0.5309 0.0477 0.1674 0.6339 5.5356 2.4004 29.6228 81.7693 0.4687 0.4827 0.8028 17.7095 12.7158 7.8837 1.2095 0.4321 11.2000 14.9582 0.9481 83.4216 0.4009 13.2147 17.1443 0.0405 1.0661 0.2608 1.7578 7.5614 5.6071 5.4995 13.8343 13.3046 21.6536 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