Gaussian 09 GINC-KIMIK2074 CBGUSER 000154831 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8188.inp" -scrdir="/scratch/" chk=000154831.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154831 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 6 9 5 31 18 7 18 26 6 7 20 21 22 23 24 9 10 12 11 13 14 15 25 16 27 15 28 17 29 30 17 32 33 19 34 35 36 1.4246 1.3659 1.4281 0.9725 1.2283 1.4385 1.3879 1.016 1.5254 1.5276 1.0965 1.0985 1.097 1.0959 1.0947 1.4044 1.4152 1.4045 1.3953 1.4045 1.4044 1.3917 1.0857 1.3952 1.0877 1.3952 1.0881 1.3951 1.088 1.0861 1.3917 1.0861 1.0861 1.5053 1.0935 1.0934 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 18 2 2 2 6 6 7 1 1 1 5 5 21 4 4 4 5 5 23 9 9 10 1 1 8 8 8 13 9 9 15 8 8 16 10 10 15 10 10 17 11 11 13 12 12 17 14 14 16 3 3 4 18 18 18 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 31 18 26 26 6 7 20 7 20 20 5 21 22 21 22 22 5 23 24 23 24 24 10 12 12 8 11 11 13 14 14 15 25 25 16 27 27 15 28 28 17 29 29 13 30 30 17 32 32 16 33 33 4 19 19 34 35 36 35 36 36 116.8987 107.5492 123.3895 117.6144 118.9743 108.4944 109.5205 107.9388 113.1307 109.6619 107.9716 108.8425 112.8181 109.3461 108.442 109.461 107.8852 112.8866 105.5758 110.3265 109.1493 110.9724 107.6531 119.2733 121.4512 119.2755 121.3613 117.9575 120.6812 119.2791 119.2771 121.4438 120.0424 122.8453 117.0742 120.6731 121.1454 118.1815 120.68 120.5348 118.7851 120.6822 120.5268 118.791 120.044 120.0577 119.8964 120.0486 119.9503 120.001 120.0435 119.949 120.0075 125.6782 121.8344 112.4786 109.6794 109.401 110.3136 109.2482 108.6803 109.4989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 31 31 31 18 18 18 26 26 26 7 7 26 26 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 20 20 20 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 14 14 8 8 13 13 9 9 25 25 8 8 27 27 10 10 28 28 10 10 29 29 12 12 32 32 3 3 3 4 4 4 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 6 6 6 9 9 5 5 5 7 7 7 7 7 7 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 5 21 22 8 11 6 7 20 5 23 24 5 23 24 3 19 3 19 1 21 22 1 21 22 1 21 22 4 23 24 4 23 24 4 23 24 1 11 1 11 13 14 13 14 16 27 16 27 15 25 15 25 15 28 15 28 17 29 17 29 13 30 13 30 17 32 17 32 11 30 11 30 16 33 16 33 14 33 14 33 34 35 36 34 35 36 -150.7124 -30.3004 89.7554 149.9538 -29.9972 59.0131 -177.0648 -59.7512 -120.0042 120.8321 4.7933 61.714 -57.4497 -173.4885 0.0088 178.9442 178.2685 -2.7961 -179.4309 57.4933 -59.9703 58.832 -64.2438 178.2926 -61.7598 175.1644 57.7007 -60.2719 56.8005 175.2832 60.8873 177.9596 -63.5577 -177.5649 -60.4925 57.9902 -179.9553 -0.0056 0.0408 179.9905 -0.0169 -179.995 179.9869 0.0088 -179.989 0.0124 0.0071 -179.9915 179.9754 -2.3365 0.024 177.7121 0.0215 -179.87 179.9991 0.1076 -0.0229 179.9958 179.9994 0.0182 -0.0195 179.4821 -177.8382 1.6634 -0.0091 179.9789 179.9895 -0.0225 -0.0033 -179.5058 179.8901 0.3876 0.0212 -179.9787 -179.9972 0.0029 -0.005 179.9949 -179.993 0.0069 -12.8327 106.9784 -132.5095 168.1852 -72.0037 48.5084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10047 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00224 0.00278 0.00413 0.00487 0.01252 0.01319 0.01895 0.01977 0.01995 0.02007 0.02061 0.02081 0.02090 0.02092 0.02094 0.02102 0.02160 0.02167 0.02169 0.02172 0.02175 0.02179 0.02314 0.04151 0.04370 0.04742 0.05349 0.05500 0.05605 0.05798 0.06945 0.07459 0.08008 0.09463 0.10955 0.12844 0.13498 0.14619 0.15517 0.15891 0.15991 0.16000 0.16000 0.16001 0.16008 0.16056 0.16193 0.16249 0.16566 0.16954 0.19647 0.20849 0.21831 0.22002 0.22077 0.22269 0.22391 0.23456 0.23643 0.24526 0.24985 0.25342 0.26199 0.29426 0.30624 0.31216 0.33262 0.33944 0.34065 0.34151 0.34299 0.34365 0.34425 0.34553 0.34781 0.35029 0.35041 0.35101 0.35262 0.35266 0.35283 0.36030 0.38162 0.38681 0.40524 0.41358 0.41483 0.42296 0.43715 0.44415 0.45032 0.45671 0.45786 0.46084 0.46561 0.47160 0.47527 0.48643 0.52809 0.55373 0.88817 RFO step: Lambda=-1.12300954D-08. 1 2 0.00050944 0.00000008 0.00000006 0.00000004 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 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 2.77189 2.65692 2.79633 1.86953 2.39794 2.77045 2.62055 1.93132 2.90644 2.90280 2.09620 2.09369 2.09971 2.09264 2.08526 2.72660 2.73511 2.70541 2.64527 2.71323 2.71029 2.70281 2.06653 2.64152 2.06619 2.63402 2.07058 2.63981 2.07221 2.07018 2.70296 2.07017 2.07055 2.88703 2.08618 2.08507 2.08611 2.05743 1.92287 2.14228 2.03087 2.10850 1.91057 1.83925 1.93758 1.98167 1.89414 1.90081 1.84886 1.93474 1.91745 1.92982 1.92793 1.90474 1.93255 1.93020 1.88381 1.89666 1.92851 1.89185 2.06507 2.13213 2.08599 2.00495 2.16430 2.11392 2.08814 2.06919 2.12586 2.08855 2.11645 2.07817 2.10235 2.07142 2.10940 2.09802 2.07951 2.10565 2.11126 2.07056 2.10136 2.11266 2.07264 2.09789 2.10017 2.09495 2.08806 2.09741 2.09733 2.08844 2.13714 2.13376 2.01228 1.90292 1.90173 1.98255 1.86993 1.89996 1.90349 3.12372 -1.06537 1.04122 -3.13142 0.00339 1.21709 -2.92889 -0.87363 -2.39923 1.78051 -0.28631 0.80166 -1.30178 2.91458 0.02597 -3.11421 3.10570 -0.03449 -2.95233 1.23356 -0.87673 1.28109 -0.81621 -2.92650 -0.83515 -2.93245 1.24045 -0.88312 1.24017 -2.96937 1.20769 -2.95221 -0.87857 -2.96301 -0.83972 1.23392 3.12852 -0.00651 -0.01503 3.13313 0.00355 -3.13991 -3.13613 0.00359 3.14095 -0.00749 -0.00262 3.13212 -3.13018 0.01735 0.00423 -3.13143 0.00161 3.13987 -3.13805 0.00021 -0.00172 -3.14066 3.13797 -0.00097 0.00115 -3.13936 3.13694 -0.00357 -0.00029 3.13709 -3.13488 0.00250 -0.00406 3.13644 3.14092 -0.00177 -0.00117 -3.13948 3.13772 -0.00058 0.00222 3.14054 -3.13518 0.00314 -1.07686 0.95858 3.08428 2.06332 -2.18442 -0.05872 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00016 -0.00018 -0.00018 -0.00046 -0.00047 -0.00048 -0.00029 -0.00030 -0.00031 -0.00045 -0.00046 -0.00047 -0.00018 -0.00019 -0.00021 -0.00029 -0.00030 -0.00031 -0.00008 -0.00009 -0.00010 0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00049 0.00040 0.00048 0.00049 0.00040 0.00048 2.77191 2.65695 2.79643 1.86953 2.39793 2.77046 2.62052 1.93132 2.90641 2.90269 2.09620 2.09369 2.09970 2.09266 2.08526 2.72658 2.73511 2.70542 2.64526 2.71323 2.71029 2.70281 2.06653 2.64152 2.06619 2.63402 2.07058 2.63981 2.07221 2.07018 2.70296 2.07016 2.07054 2.88700 2.08619 2.08507 2.08610 2.05740 1.92276 2.14227 2.03088 2.10848 1.91053 1.83911 1.93755 1.98172 1.89426 1.90084 1.84887 1.93475 1.91742 1.92979 1.92795 1.90475 1.93254 1.93022 1.88382 1.89662 1.92855 1.89184 2.06508 2.13212 2.08598 2.00496 2.16428 2.11393 2.08813 2.06920 2.12586 2.08854 2.11648 2.07815 2.10235 2.07144 2.10938 2.09801 2.07953 2.10563 2.11126 2.07057 2.10135 2.11266 2.07265 2.09787 2.10017 2.09494 2.08807 2.09741 2.09733 2.08844 2.13718 2.13371 2.01230 1.90282 1.90176 1.98260 1.86988 1.89999 1.90351 3.12364 -1.06547 1.04113 -3.13139 0.00341 1.21711 -2.92891 -0.87372 -2.39924 1.78054 -0.28627 0.80198 -1.30142 2.91495 0.02613 -3.11405 3.10551 -0.03467 -2.95279 1.23308 -0.87721 1.28080 -0.81652 -2.92681 -0.83559 -2.93290 1.23999 -0.88330 1.23998 -2.96958 1.20739 -2.95251 -0.87889 -2.96309 -0.83981 1.23382 3.12855 -0.00646 -0.01502 3.13316 0.00353 -3.13993 -3.13615 0.00358 3.14097 -0.00749 -0.00261 3.13211 -3.13018 0.01733 0.00421 -3.13147 0.00160 3.13987 -3.13807 0.00021 -0.00171 -3.14065 3.13797 -0.00096 0.00113 -3.13937 3.13694 -0.00356 -0.00029 3.13709 -3.13486 0.00252 -0.00401 3.13646 3.14095 -0.00176 -0.00116 -3.13946 3.13772 -0.00057 0.00220 3.14052 -3.13519 0.00312 -1.07637 0.95898 3.08476 2.06382 -2.18402 -0.05823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002530 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834521e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 6 9 5 31 18 7 18 26 6 7 20 21 22 23 24 9 10 12 11 13 14 15 25 16 27 15 28 17 29 30 17 32 33 19 34 35 36 1.4668 1.406 1.4798 0.9893 1.2689 1.4661 1.3867 1.022 1.538 1.5361 1.1093 1.1079 1.1111 1.1074 1.1035 1.4429 1.4474 1.4316 1.3998 1.4358 1.4342 1.4303 1.0936 1.3978 1.0934 1.3939 1.0957 1.3969 1.0966 1.0955 1.4303 1.0955 1.0957 1.5278 1.104 1.1034 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 18 2 2 2 6 6 7 1 1 1 5 5 21 4 4 4 5 5 23 9 9 10 1 1 8 8 8 13 9 9 15 8 8 16 10 10 15 10 10 17 11 11 13 12 12 17 14 14 16 3 3 4 18 18 18 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 31 18 26 26 6 7 20 7 20 20 5 21 22 21 22 22 5 23 24 23 24 24 10 12 12 8 11 11 13 14 14 15 25 25 16 27 27 15 28 28 17 29 29 13 30 30 17 32 32 16 33 33 4 19 19 34 35 36 35 36 36 117.8822 110.1726 122.7433 116.3602 120.808 109.4675 105.3815 111.0153 113.5413 108.5263 108.9085 105.9317 110.8522 109.8619 110.5703 110.4623 109.1334 110.7267 110.5923 107.9346 108.6706 110.4957 108.3952 118.3199 122.1618 119.5182 114.8752 124.0051 121.1186 119.6414 118.5559 121.8026 119.6651 121.2635 119.0705 120.4556 118.6836 120.8596 120.2074 119.1474 120.645 120.9664 118.6344 120.3989 121.0465 118.7535 120.2 120.3309 120.0316 119.6371 120.1727 120.1683 119.6587 122.4494 122.2553 115.2952 109.029 108.9611 113.5917 107.1392 108.8599 109.0618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 31 31 31 18 18 18 26 26 26 7 7 26 26 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 20 20 20 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 8 8 14 14 8 8 13 13 9 9 25 25 8 8 27 27 10 10 28 28 10 10 29 29 12 12 32 32 3 3 3 4 4 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 6 6 6 9 9 5 5 5 7 7 7 7 7 7 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 5 21 22 8 11 6 7 20 5 23 24 5 23 24 3 19 3 19 1 21 22 1 21 22 1 21 22 4 23 24 4 23 24 4 23 24 1 11 1 11 13 14 13 14 16 27 16 27 15 25 15 25 15 28 15 28 17 29 17 29 13 30 13 30 17 32 17 32 11 30 11 30 16 33 16 33 14 33 14 33 34 35 36 34 35 178.9761 -61.0415 59.6573 -179.417 0.1944 69.7342 -167.8128 -50.0554 -137.466 102.0156 -16.4044 45.9318 -74.5866 166.9934 1.4881 -178.4311 177.9432 -1.976 -169.1561 70.6776 -50.233 73.4008 -46.7656 -167.6762 -47.8504 -168.0168 71.0726 -50.5988 71.0566 -170.1325 69.1953 -169.1493 -50.3384 -169.7678 -48.1124 70.6984 179.251 -0.3727 -0.8612 179.5151 0.2036 -179.9034 -179.6873 0.2057 179.9632 -0.4292 -0.1503 179.4573 -179.3459 0.9943 0.2423 -179.4175 0.0925 179.9014 -179.7969 0.0119 -0.0984 -179.9464 179.7923 -0.0557 0.0661 -179.8718 179.7333 -0.2046 -0.0165 179.7421 -179.6155 0.1431 -0.2324 179.7046 179.9616 -0.1014 -0.0673 -179.8787 179.778 -0.0334 0.1271 179.9395 -179.6324 0.18 -61.6996 54.9228 176.7164 118.2198 -125.1578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640021 0.000000 3.628400 4.936178 0.000000 3.523108 2.893821 2.328796 0.000000 2.399947 1.428085 4.012708 2.472253 0.000000 1.424584 2.397521 3.981688 3.021757 1.525351 0.000000 2.918179 2.414738 2.903006 1.438476 1.527618 2.547749 0.000000 2.415488 5.858260 3.511814 4.737982 4.632443 3.633792 4.576674 0.000000 1.365850 4.723820 3.666187 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4.941479 6.592474 1.447357 2.481544 0.000000 2.477432 5.257406 5.819523 5.446603 4.383193 2.878041 5.137904 2.475674 1.399817 2.853931 0.000000 2.797139 6.322255 5.761308 6.101271 4.888390 4.263534 5.116652 1.431642 2.516065 2.487225 3.792758 0.000000 4.245786 7.591719 7.362326 7.547471 6.537469 5.147516 7.126348 2.492354 2.842025 1.435781 2.458626 3.796613 0.000000 4.878062 8.570914 7.760662 8.328735 7.254877 6.205825 7.607457 2.477177 3.786600 1.434224 4.287914 2.838347 2.507762 0.000000 3.765007 6.676109 6.887640 6.772635 5.805890 4.307860 6.507905 2.853397 2.446826 2.453188 1.430266 4.284818 1.393862 3.773883 0.000000 4.194921 7.679617 6.770072 7.363988 6.233344 5.661322 6.365505 2.456058 3.787499 2.853796 4.931678 1.397831 4.289433 2.450672 5.122633 0.000000 5.064994 8.709925 7.712129 8.392967 7.303774 6.504421 7.516846 2.845801 4.288228 2.463767 5.132989 2.453398 3.783243 1.396925 4.916931 1.430344 0.000000 4.496197 4.085087 1.268936 1.386735 3.675639 3.983000 2.504317 6.225552 5.357551 7.344120 5.786504 6.344138 7.654823 8.371980 6.964798 7.498509 8.443062 0.000000 5.732644 4.889585 2.452239 2.463235 4.837007 5.023506 3.854422 7.416478 6.452536 8.409381 6.615031 7.696284 8.521977 9.495558 7.704583 8.853800 9.695415 1.527751 0.000000 2.522490 2.144158 4.874810 3.412156 1.109260 2.163362 2.166653 4.717405 3.875949 6.104856 4.732670 4.599110 6.677323 7.113612 6.102357 5.867571 7.019695 4.575323 5.837594 0.000000 2.129800 2.814849 3.858173 2.728587 2.188715 1.107934 2.741126 4.118994 2.777475 5.166954 2.859188 4.781636 5.192927 6.482188 4.226603 6.156011 6.896519 3.371317 4.206951 3.084470 0.000000 2.119815 2.650782 5.435837 3.999748 2.189735 1.111116 3.518926 4.091772 2.753834 5.130232 2.831071 4.764998 5.152458 6.445173 4.190635 6.135236 6.865905 4.961423 5.857782 2.583228 1.808063 0.000000 3.927925 2.716045 3.435822 2.125468 2.162165 3.502693 1.107375 6.041706 5.288077 7.452553 6.152354 5.731197 8.086961 8.378455 7.526313 6.892299 8.144796 3.118905 4.396609 2.407178 3.799659 4.335311 0.000000 2.714562 3.371767 2.426207 2.088850 2.182711 2.762476 1.103472 4.541979 3.904939 5.901342 4.854882 4.298871 6.569328 6.806772 6.128709 5.474649 6.634709 2.577969 4.084217 2.580646 2.916651 3.829077 1.793086 0.000000 2.763378 4.694926 5.759227 5.059337 4.094549 2.564949 4.945981 3.474088 2.178128 3.947144 1.093561 4.690267 3.436183 5.381254 2.182078 5.915283 6.205525 5.493061 6.157657 4.616828 2.348169 2.336315 5.978928 4.882762 0.000000 4.421730 2.343337 3.241796 1.022008 2.672323 3.347717 2.127059 6.643841 5.498294 7.855660 5.798964 6.866204 8.055019 9.038430 7.146577 8.177594 9.181469 2.102205 2.612211 3.669502 2.947063 4.028252 2.596449 2.986668 5.237182 0.000000 2.433044 5.592953 5.192977 5.388028 4.130165 3.816634 4.265627 2.178924 2.737089 3.471164 4.130828 1.093380 4.667947 3.931672 4.915880 2.171939 3.451113 5.737963 7.172854 3.750491 4.436383 4.435359 4.763868 3.462140 4.849483 6.165145 0.000000 5.341249 8.655503 8.303648 8.585134 7.627304 6.220426 8.206697 3.480875 3.937728 2.189634 3.454933 4.673442 1.095703 2.737839 2.168031 4.926499 4.129123 8.627758 9.428188 7.765233 6.221467 6.178724 9.173105 7.630810 4.341517 9.086339 5.622491 0.000000 5.853377 9.522663 8.657205 9.276819 8.247748 7.117218 8.625834 3.467054 4.661264 2.183303 4.921172 3.934906 2.728572 1.096567 4.115517 3.448971 2.168898 9.267545 10.313595 8.141368 7.327757 7.287222 9.429775 7.834778 5.993742 9.965393 5.028215 2.499807 0.000000 4.650960 7.175604 7.538008 7.335052 6.479958 4.945164 7.227707 3.948747 3.429444 3.449662 2.180185 5.380238 2.163133 4.666888 1.095493 6.194751 5.896957 7.506009 8.067374 6.865937 4.729869 4.696339 8.274524 6.943460 2.488597 7.601704 5.992294 2.503419 4.825918 0.000000 3.962736 0.989315 5.834769 3.693422 2.044038 2.734496 3.272651 6.270676 5.056598 7.480663 5.318789 6.563014 7.643657 8.704486 6.696122 7.913005 8.893776 5.035070 5.797120 2.371184 3.254561 2.513843 3.545084 4.161640 4.719001 3.277318 5.890392 8.683947 9.627260 7.144430 0.000000 4.840974 8.082081 7.043533 7.712784 6.621336 6.279608 6.622802 3.449876 4.677340 3.949216 5.909347 2.164897 5.384885 3.437443 6.193678 1.095484 2.189902 7.845781 9.262471 6.149854 6.829465 6.815572 6.993414 5.705259 6.845056 8.564658 2.506951 6.004024 4.347630 7.272907 8.348629 0.000000 6.131724 9.746859 8.580082 9.380913 8.325494 7.580480 8.483233 3.941430 5.383912 3.457116 6.203455 3.440008 4.670664 2.165710 5.893430 2.190302 1.095685 9.383325 10.642485 7.994725 7.977318 7.946413 9.056562 7.566600 7.282830 10.197933 4.350798 4.832887 2.502436 6.823977 9.933150 2.514250 0.000000 6.617791 5.673642 2.785250 3.170180 5.634126 5.983594 4.473359 8.257317 7.385481 9.269188 7.635551 8.411274 9.459562 10.278395 8.711130 9.498960 10.384629 2.156977 1.103958 6.565316 5.236146 6.858222 4.808575 4.662045 7.228034 3.343287 7.837981 10.357228 11.107608 9.102953 6.615076 9.815661 11.284280 0.000000 5.867235 5.545323 2.743152 3.211228 5.380085 5.260898 4.519877 7.285960 6.357974 8.123895 6.369995 7.699481 8.119073 9.205046 7.308852 8.813293 9.514432 2.155664 1.103372 6.402822 4.310806 6.066457 5.216611 4.579926 5.937756 3.424997 7.321100 8.948108 9.940582 7.590923 6.395968 9.305447 10.450360 1.775971 0.000000 5.970395 4.508767 3.368699 2.574349 4.783446 5.017120 4.039827 7.844313 6.735103 8.852043 6.773418 8.213140 8.864436 10.029420 7.913459 9.450849 10.297501 2.214182 1.103921 5.833214 4.202107 5.697136 4.544328 4.523946 6.158130 2.273935 7.669009 9.782903 10.846193 8.189202 5.350472 9.900002 11.288262 1.795899 1.797682 0.000000 0.5982393 0.1761849 0.1703395 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9609 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.734714955366 -860.726168168069 0.008546787297 -860.978004096254 -0.251835928185 -860.880868933257 0.097135162996 -861.083134286464 -0.202265353206 -861.098187888198 -0.015053601735 -861.099176579787 -0.000988691589 -861.099603289985 -0.000426710198 -861.099620401845 -0.000017111860 -861.099623360240 -0.000002958395 -861.099481610567 0.000141749673 -861.099482257042 -0.000000646475 -861.099482170860 0.000000086182 -861.099482387110 -0.000000216250 -861.099482390739 -0.000000003629 -861.099482390854 -0.000000000115 -861.099482390894 -0.000000000040 -861.099482390883 0.000000000011 -861.099482391 18 8.582070542968e+02 -4.891048471867e+03 1.731356420030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29646782e+00 9.63089827e-01 3.60291992e-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 8 8 8 7 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 1 -0.004456794 -0.021685619 -0.027046447 -0.021775252 -0.008271216 0.017128051 0.039889247 -0.011099309 -0.033326090 0.009950816 -0.003359434 0.008872729 0.016877970 -0.006770451 -0.016364036 -0.013123334 0.003391739 0.000853410 -0.012521133 -0.000150925 -0.006428083 -0.008053998 -0.007000548 -0.015733135 -0.001542031 0.027641004 0.024391243 0.006570210 0.003974962 0.007230535 -0.007375644 0.004736529 -0.002374605 0.000367148 -0.017195564 -0.016956515 0.001030821 0.017978762 0.018220976 0.014880156 -0.016835414 -0.005613863 0.022230576 -0.003857178 0.011051537 -0.020155528 0.001106052 -0.014013975 0.019850743 0.002314459 0.015375213 -0.034338943 0.010793212 0.024663856 -0.001465042 -0.004968343 0.006825647 0.005532547 -0.000713901 -0.010992570 0.002312710 -0.002728374 0.005780985 -0.002649557 0.010503274 -0.000809599 -0.005905964 0.001624923 -0.011551747 0.005889289 0.000410126 0.001762326 -0.006387473 0.001577862 -0.002414558 -0.003043631 0.001945473 0.002004243 -0.005111921 0.002567509 0.000312067 0.005388839 -0.001852180 0.002096752 0.003293456 0.002621021 0.004703681 0.000300796 0.004536430 0.004379362 -0.006425872 0.015741587 -0.000027557 -0.001153072 -0.004398817 -0.004329249 0.005261367 -0.004222629 -0.000308432 0.003198376 -0.001685474 0.001436684 -0.000137992 0.004915115 0.006629582 -0.007201886 -0.001584663 0.004571580 0.039889247 0.011732630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.125078061686 -861.125098255821 -0.000020194135 -861.125097858035 0.000000397787 -861.125098374274 -0.000000516239 -861.125098401346 -0.000000027072 -861.125098406322 -0.000000004976 -861.125098406665 -0.000000000342 -861.125098406711 -0.000000000046 -861.125098406729 -0.000000000018 -861.125098407 9 8.569073299544e+02 -4.714449253767e+03 1.643608335984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85939 0.94040 0.90911 0.95977 1.24513 1.23240 0.16121 0.42153 0.42361 1.13234 0.85951 0.94145 0.92398 1.10044 1.04136 1.29649 0.40292 0.27545 0.50371 1.13252 0.85922 0.97238 0.85844 1.03990 1.07303 1.26527 0.30293 0.32880 0.44292 1.15918 0.83118 0.82739 0.69456 1.06727 1.05963 0.98285 0.31371 0.27647 0.16078 1.17447 0.81399 0.74257 0.58833 0.74710 0.85006 0.93918 0.02638 0.05967 0.17814 1.17441 0.81409 0.74746 0.62601 0.73679 0.91218 0.93957 0.03857 0.14662 0.16456 1.17427 0.81423 0.73236 0.63138 0.94530 0.90002 0.80909 0.19692 0.07966 0.06652 1.17430 0.81378 0.74963 0.49240 0.90212 0.85425 0.86532 -0.14892 0.09297 0.06931 1.17443 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0.22385 0.51563 0.24731 0.51598 0.24695 0.51632 0.26072 0.48685 0.16251 0.51611 0.25609 0.51617 0.25740 0.50417 0.24386 0.50438 0.24294 0.51079 0.27919 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 O O O N 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 H -0.284852 -0.477660 -0.275411 -0.373013 -0.119895 -0.300258 -0.349742 0.134827 0.265577 0.436010 -0.385828 -0.369025 -0.454256 -0.421920 -0.241051 -0.236037 -0.237979 0.255731 -0.773441 0.220661 0.235217 0.199544 0.236238 0.266546 0.246178 0.324725 0.262479 0.237053 0.237070 0.222957 0.350646 0.227799 0.226429 0.251976 0.252683 0.210019 0.00000 -8.59638766e-01 1.74050185e+00 -2.30275043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1850 4.4239 -0.5853 4.9687 -93.4815 -117.3021 -104.5222 -8.9258 -1.0110 7.5148 11.6205 -12.2002 0.5797 -8.9258 -1.0110 7.5148 27.6204 67.2122 -8.6200 -0.4771 5.5364 14.7415 -20.1736 -0.5426 -19.8476 29.9729 -5732.0557 -1637.7647 -1289.1288 -475.1545 369.0448 -640.4194 113.3455 475.3174 66.0825 -1230.5045 -1151.5296 -427.6062 26.9534 212.4712 -169.8412 0 -861.1250984 4.879E-9 1.138E-5 8.6395258,-9.0705377,0.4310119,-6.6360945,-0.7516451,5.5871004 C01 [X(C15H17N1O3)] -0.8596388 1.7405019 -0.230275 @ 0.000004557 -0.000007963 -0.000006967 -0.000047124 0.000002240 0.000014247 -0.000016386 0.000009696 0.000013451 0.000013676 -0.000003695 0.000022395 0.000062520 -0.000038433 -0.000004449 -0.000022455 0.000009347 0.000007501 -0.000002152 0.000037516 0.000003593 -0.000008032 0.000008366 0.000006083 0.000010949 -0.000003897 -0.000001574 0.000007115 -0.000002655 -0.000002218 -0.000006375 -0.000003838 -0.000005771 -0.000003120 0.000004477 0.000002938 0.000004564 -0.000003390 -0.000006042 -0.000004202 0.000006100 0.000004135 -0.000005526 0.000002387 -0.000002947 0.000005440 -0.000002696 0.000001142 -0.000002442 -0.000004187 -0.000005419 0.000008457 -0.000002790 -0.000020532 0.000008390 0.000025098 0.000005026 -0.000008406 -0.000000575 -0.000002261 -0.000001631 0.000001720 -0.000000762 0.000005329 -0.000003238 -0.000001761 -0.000004052 -0.000005045 -0.000009635 -0.000001133 -0.000007108 -0.000002731 0.000000599 0.000003723 -0.000000227 -0.000006377 -0.000001459 -0.000001287 0.000002199 -0.000004336 -0.000002010 -0.000002389 0.000003391 0.000001101 0.000000386 -0.000000752 -0.000002276 0.000001575 0.000002715 -0.000002670 0.000008167 -0.000003944 -0.000003897 -0.000002316 -0.000000266 0.000000106 0.000000912 -0.000000554 0.000002956 0.000003689 -0.000009116 -0.000001430 -0.000003515 -0.000004421 0.000000892 -0.000000891 -0.000002416 0.000001300 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000154831 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31991.inp" -scrdir="/scratch/" chk=000154831-Freq.chk nprocshared=8 mem=21GB #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 000154831 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 (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| 0.000146 0.000049 0.104088 0.028852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.8084868430 224 524 224 69 69 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 36 36 36 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704694 0.000000 4.456705 4.908024 0.000000 3.886050 2.724369 2.328423 0.000000 2.399081 1.479752 4.153854 2.470412 0.000000 1.466823 2.464175 4.360835 3.101573 1.538023 0.000000 3.059673 2.398973 2.865301 1.466058 1.536094 2.571449 0.000000 2.401099 6.097294 5.809058 5.985946 4.785314 3.751343 5.226378 0.000000 1.405981 4.899370 5.210258 4.974076 3.727174 2.461151 4.360170 1.442856 0.000000 3.728778 7.363508 6.892475 7.224025 6.126624 4.941479 6.592474 1.447358 2.481544 0.000000 2.477433 5.257406 5.819523 5.446603 4.383193 2.878041 5.137905 2.475674 1.399817 2.853931 0.000000 2.797139 6.322255 5.761307 6.101270 4.888391 4.263534 5.116652 1.431643 2.516064 2.487225 3.792758 0.000000 4.245787 7.591718 7.362326 7.547471 6.537470 5.147515 7.126348 2.492355 2.842025 1.435780 2.458626 3.796613 0.000000 4.878063 8.570914 7.760661 8.328735 7.254878 6.205826 7.607458 2.477177 3.786600 1.434224 4.287914 2.838347 2.507762 0.000000 3.765007 6.676108 6.887639 6.772634 5.805890 4.307859 6.507905 2.853396 2.446826 2.453188 1.430266 4.284818 1.393862 3.773883 0.000000 4.194921 7.679617 6.770071 7.363988 6.233344 5.661323 6.365505 2.456059 3.787499 2.853797 4.931678 1.397831 4.289434 2.450673 5.122633 0.000000 5.064994 8.709924 7.712129 8.392967 7.303775 6.504421 7.516846 2.845801 4.288228 2.463767 5.132989 2.453398 3.783243 1.396925 4.916931 1.430345 0.000000 4.496198 4.085088 1.268936 1.386735 3.675640 3.983001 2.504317 6.225552 5.357551 7.344121 5.786504 6.344138 7.654824 8.371980 6.964798 7.498509 8.443062 0.000000 5.732644 4.889585 2.452239 2.463235 4.837008 5.023506 3.854421 7.416479 6.452536 8.409382 6.615031 7.696284 8.521977 9.495559 7.704583 8.853800 9.695415 1.527750 0.000000 2.522490 2.144157 4.874810 3.412155 1.109259 2.163363 2.166653 4.717405 3.875950 6.104856 4.732670 4.599110 6.677323 7.113613 6.102357 5.867571 7.019695 4.575323 5.837594 0.000000 2.129800 2.814849 3.858172 2.728587 2.188715 1.107933 2.741126 4.118994 2.777475 5.166954 2.859188 4.781636 5.192927 6.482188 4.226602 6.156011 6.896519 3.371317 4.206951 3.084470 0.000000 2.119814 2.650782 5.435836 3.999748 2.189734 1.111116 3.518926 4.091771 2.753833 5.130232 2.831070 4.764997 5.152458 6.445173 4.190635 6.135235 6.865904 4.961423 5.857782 2.583228 1.808063 0.000000 3.927925 2.716046 3.435822 2.125467 2.162165 3.502693 1.107375 6.041705 5.288077 7.452553 6.152354 5.731197 8.086961 8.378456 7.526312 6.892299 8.144796 3.118905 4.396609 2.407177 3.799660 4.335311 0.000000 2.714562 3.371767 2.426207 2.088849 2.182711 2.762476 1.103473 4.541980 3.904939 5.901342 4.854882 4.298872 6.569328 6.806772 6.128709 5.474649 6.634710 2.577969 4.084217 2.580646 2.916651 3.829077 1.793086 0.000000 2.763379 4.694927 5.759227 5.059338 4.094550 2.564949 4.945982 3.474088 2.178128 3.947143 1.093560 4.690268 3.436182 5.381255 2.182078 5.915283 6.205525 5.493062 6.157658 4.616829 2.348169 2.336315 5.978929 4.882762 0.000000 4.421730 2.343337 3.241795 1.022009 2.672324 3.347717 2.127059 6.643841 5.498294 7.855660 5.798964 6.866204 8.055019 9.038430 7.146577 8.177593 9.181469 2.102204 2.612211 3.669502 2.947063 4.028252 2.596449 2.986668 5.237183 0.000000 2.433045 5.592953 5.192977 5.388028 4.130166 3.816634 4.265628 2.178924 2.737089 3.471164 4.130828 1.093380 4.667948 3.931673 4.915879 2.171938 3.451113 5.737964 7.172854 3.750491 4.436383 4.435359 4.763869 3.462141 4.849483 6.165145 0.000000 5.341249 8.655502 8.303647 8.585134 7.627304 6.220426 8.206697 3.480875 3.937728 2.189634 3.454933 4.673441 1.095703 2.737839 2.168031 4.926499 4.129123 8.627758 9.428189 7.765233 6.221467 6.178723 9.173105 7.630810 4.341516 9.086339 5.622491 0.000000 5.853377 9.522662 8.657204 9.276818 8.247749 7.117218 8.625834 3.467054 4.661263 2.183303 4.921172 3.934906 2.728572 1.096566 4.115516 3.448972 2.168897 9.267545 10.313595 8.141368 7.327756 7.287221 9.429774 7.834778 5.993742 9.965393 5.028214 2.499807 0.000000 4.650961 7.175604 7.538008 7.335053 6.479959 4.945164 7.227707 3.948747 3.429445 3.449662 2.180185 5.380238 2.163132 4.666888 1.095493 6.194751 5.896956 7.506010 8.067375 6.865938 4.729869 4.696339 8.274524 6.943460 2.488597 7.601704 5.992294 2.503418 4.825918 0.000000 3.962736 0.989314 5.834769 3.693422 2.044036 2.734496 3.272650 6.270676 5.056598 7.480663 5.318788 6.563014 7.643656 8.704486 6.696122 7.913004 8.893776 5.035070 5.797120 2.371184 3.254560 2.513843 3.545084 4.161639 4.719001 3.277318 5.890392 8.683947 9.627259 7.144430 0.000000 4.840974 8.082080 7.043532 7.712783 6.621337 6.279608 6.622802 3.449877 4.677340 3.949217 5.909348 2.164897 5.384885 3.437444 6.193678 1.095484 2.189902 7.845781 9.262471 6.149854 6.829465 6.815571 6.993414 5.705260 6.845056 8.564658 2.506951 6.004025 4.347630 7.272908 8.348629 0.000000 6.131723 9.746858 8.580081 9.380912 8.325495 7.580479 8.483233 3.941430 5.383911 3.457116 6.203454 3.440007 4.670664 2.165709 5.893430 2.190302 1.095685 9.383325 10.642485 7.994725 7.977318 7.946412 9.056562 7.566600 7.282829 10.197933 4.350798 4.832886 2.502435 6.823976 9.933149 2.514250 0.000000 6.617790 5.673642 2.785250 3.170180 5.634126 5.983594 4.473358 8.257316 7.385480 9.269187 7.635551 8.411273 9.459561 10.278395 8.711129 9.498959 10.384628 2.156976 1.103958 6.565315 5.236146 6.858221 4.808574 4.662044 7.228034 3.343286 7.837981 10.357227 11.107607 9.102953 6.615075 9.815660 11.284279 0.000000 5.867235 5.545323 2.743152 3.211228 5.380086 5.260898 4.519877 7.285959 6.357973 8.123895 6.369995 7.699480 8.119072 9.205045 7.308851 8.813292 9.514432 2.155664 1.103372 6.402821 4.310806 6.066456 5.216611 4.579925 5.937756 3.424996 7.321099 8.948107 9.940582 7.590923 6.395967 9.305447 10.450360 1.775971 0.000000 5.970395 4.508767 3.368699 2.574349 4.783446 5.017120 4.039826 7.844312 6.735103 8.852043 6.773418 8.213139 8.864436 10.029420 7.913458 9.450849 10.297501 2.214182 1.103920 5.833213 4.202107 5.697136 4.544327 4.523945 6.158131 2.273934 7.669009 9.782903 10.846192 8.189202 5.350472 9.900001 11.288262 1.795899 1.797682 0.000000 C15H17NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,13,12,11,7,6,18,10,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.1/rA:36OOO1NCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;;s1s8;s8;s9;s8;s10;s10;s11s13;s12;s14s16;s3s4;s18;s5;s6;s6;s7;s7;s11;s4;s12;s13;s14;s15;s2;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5982392 0.1761849 0.1703395 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= 11026 NPrTT= 56395 LenC2= 9609 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.782519628703 -860.723335748699 0.059183880005 -860.987346804373 -0.264011055674 -860.982965778029 0.004381026344 -861.099119910973 -0.116154132944 -861.123622896125 -0.024502985152 -861.124495537765 -0.000872641640 -861.125063239534 -0.000567701769 -861.125082800753 -0.000019561218 -861.125044218171 0.000038582582 -861.125043524047 0.000000694125 -861.125044816875 -0.000001292828 -861.125044865728 -0.000000048854 -861.125044926728 -0.000000060999 -861.125044933293 -0.000000006566 -861.125044933395 -0.000000000101 -861.125044933460 -0.000000000065 -861.125044933443 0.000000000016 -861.125044933 18 8.569077333254e+02 -4.714450051311e+03 1.643608786209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400458. IVT= 172658 IEndB= 172658 NGot= 2818572288 MDV= 2500867031 LenX= 2500867031 LenY= 2500816414 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.03D+02 1.23D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.23D+02 2.06D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.59D-01 6.58D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.40D-04 1.58D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.02D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.13D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.10D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.227 -31.844 182.977 12.652 28.247 146.110 373.820 -82.743 379.775 46.516 84.356 264.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845.800S Fri Sep 1 01:35:45 2017 -18.80013 -18.78655 -18.72032 -14.02040 -9.99413 -9.97479 -9.96728 -9.96530 -9.93460 -9.91559 -9.91499 -9.90810 -9.90629 -9.90429 -9.90314 -9.90281 -9.90113 -9.89960 -9.89772 -0.97807 -0.95269 -0.93404 -0.83715 -0.79171 -0.74431 -0.72470 -0.69463 -0.67396 -0.66907 -0.64637 -0.62903 -0.56887 -0.55944 -0.54891 -0.53632 -0.52804 -0.48881 -0.46831 -0.46563 -0.44911 -0.44874 -0.44528 -0.42260 -0.41252 -0.39931 -0.39485 -0.38533 -0.38003 -0.37466 -0.36739 -0.35707 -0.35270 -0.34978 -0.34217 -0.33395 -0.32717 -0.31258 -0.31102 -0.30275 -0.29821 -0.29568 -0.28299 -0.27820 -0.24878 -0.23140 -0.22069 -0.21072 -0.19265 -0.18184 -0.06383 -0.04022 -0.01328 -0.00017 0.00710 0.04887 0.05155 0.07204 0.08624 0.09455 0.10613 0.11146 0.11516 0.12481 0.12760 0.12927 0.13718 0.13877 0.14201 0.14734 0.15561 0.16068 0.16539 0.16629 0.16930 0.17252 0.18972 0.19366 0.19472 0.20396 0.21091 0.22041 0.23267 0.24208 0.24388 0.25456 0.25582 0.26173 0.26564 0.27367 0.27769 0.29128 0.30041 0.30420 0.31482 0.32165 0.33185 0.33858 0.34304 0.34576 0.35064 0.35376 0.35798 0.36414 0.37009 0.37749 0.38403 0.39358 0.39748 0.40118 0.40291 0.40417 0.41453 0.42218 0.42480 0.42822 0.43300 0.43954 0.44640 0.46135 0.46349 0.49128 0.50183 0.50489 0.51278 0.51924 0.56297 0.56925 0.57927 0.58978 0.59428 0.61741 0.63045 0.63307 0.63748 0.64677 0.65214 0.68800 0.70590 0.72716 0.73072 0.74031 0.77889 0.78342 0.79281 0.81139 0.83172 0.84212 0.84957 0.86357 0.87917 0.90294 0.91616 0.92330 0.94559 0.95973 0.96435 0.97384 0.98885 0.99940 1.01719 1.03192 1.04528 1.06275 1.08240 1.10173 1.10286 1.11754 1.13635 1.15735 1.16184 1.17483 1.17784 1.21403 1.23280 1.24159 1.27550 1.30531 1.35190 1.36276 1.43462 1.44558 1.48220 1.66104 1.66826 1.81842 22.26310 22.40320 22.46487 22.47607 22.56292 22.57679 22.58915 22.60971 22.61261 22.62646 22.66048 22.69390 22.72498 22.76489 22.79387 31.47746 41.47551 41.54992 41.56722 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 O O O N 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 H -0.284846 -0.477645 -0.275382 -0.373080 -0.119868 -0.300216 -0.349527 0.134963 0.265624 0.436240 -0.385942 -0.369142 -0.454373 -0.421946 -0.241094 -0.236150 -0.238007 0.255677 -0.773422 0.220639 0.235206 0.199536 0.236183 0.266453 0.246228 0.324741 0.262460 0.237067 0.237082 0.222990 0.350639 0.227835 0.226428 0.251972 0.252672 0.210004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.284846 -0.127005 -0.275382 -0.048340 0.100771 0.134527 0.153109 0.134963 0.265624 0.436240 -0.139714 -0.106682 -0.217306 -0.184864 -0.018104 -0.008315 -0.011579 0.255677 -0.058774 0.00000 -4.57374398e-01 1.72924357e+00 -7.88228529e-01 2.14226638e+02 -3.18442134e+01 1.82976661e+02 1.26516319e+01 2.82474981e+01 1.46109779e+02 -11.7761 -3.5303 0.0000 0.0003 0.0005 6.1050 8.0278 18.8559 42.3960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3955 18.6832 42.3881 51.4418 82.0667 88.4958 114.4085 118.8363 146.5210 180.7940 211.0148 228.7750 249.3339 252.6842 262.4131 268.0022 377.6973 400.4137 408.0779 418.2269 467.0949 471.5782 504.2917 531.2523 570.0471 572.3944 593.3532 608.3926 626.6330 641.4293 661.5929 715.0423 740.6651 781.9409 783.4555 806.6408 847.0547 858.1979 867.8324 872.0763 891.7900 929.1387 960.9409 962.3722 973.6443 974.6315 994.2172 1007.9312 1023.0209 1040.8177 1062.0797 1064.8411 1088.6607 1098.5260 1120.3926 1147.8637 1171.4218 1172.7583 1185.9136 1195.4727 1232.1136 1238.4478 1251.4342 1259.4208 1268.5302 1301.3616 1350.3666 1368.6073 1380.3790 1385.0831 1386.5088 1405.1303 1427.9621 1440.2298 1450.8979 1453.0867 1465.5877 1467.7087 1473.2774 1485.6206 1517.5782 1584.7253 1597.7748 1619.4956 1636.8662 2950.2463 2986.3824 2994.9643 3001.2554 3029.2027 3082.2671 3095.8379 3100.5277 3122.3172 3128.6131 3137.0409 3149.0688 3155.6296 3167.9540 3175.0645 3552.9473 3581.0798 5.3769 6.0759 5.2532 4.2231 5.2693 1.1664 2.7794 3.8071 4.6249 4.1004 3.2596 4.1836 5.4829 2.2489 3.9854 1.3848 3.6007 3.0404 2.8306 3.0887 5.1350 3.2963 6.7220 5.5223 2.7622 3.1202 4.2749 6.5378 2.9936 3.2294 1.2661 6.3234 1.3253 1.6603 4.8357 1.9110 3.6328 2.2160 1.8221 2.5615 1.6383 3.4097 1.3470 6.0995 1.5757 1.5567 1.3335 1.7084 2.5329 1.6460 2.8535 2.9548 2.3503 2.0366 2.0566 1.4291 1.0930 1.2400 1.2852 1.2011 1.7512 2.0261 1.3064 1.7611 1.8167 1.2475 1.4026 1.6244 1.7848 1.3548 1.5582 3.2061 5.3071 2.5272 1.0476 2.2428 1.1261 1.0886 1.1441 1.9410 3.8926 7.0466 5.6402 6.8364 6.9931 1.0587 1.0728 1.0360 1.0795 1.1031 1.0963 1.0994 1.0993 1.0860 1.0860 1.0902 1.0936 1.0961 1.0966 1.0973 1.0775 1.0667 0.0002 0.0012 0.0056 0.0066 0.0209 0.0054 0.0214 0.0317 0.0585 0.0790 0.0855 0.1290 0.2008 0.0846 0.1617 0.0586 0.3026 0.2872 0.2777 0.3183 0.6601 0.4319 1.0072 0.9183 0.5288 0.6023 0.8868 1.4258 0.6926 0.7828 0.3265 1.9049 0.4284 0.5981 1.7488 0.7326 1.5357 0.9616 0.8085 1.1477 0.7677 1.7343 0.7329 3.3284 0.8801 0.8712 0.7766 1.0226 1.5619 1.0506 1.8964 1.9740 1.6412 1.4480 1.5210 1.1094 0.8837 1.0048 1.0650 1.0114 1.5663 1.8309 1.2054 1.6458 1.7224 1.2448 1.5069 1.7927 2.0037 1.5314 1.7649 3.7296 6.3759 3.0885 1.2994 2.7901 1.4252 1.3817 1.4631 2.5240 5.2820 10.4264 8.4834 10.5642 11.0395 5.4293 5.6374 5.4749 5.7290 5.9635 6.1363 6.2083 6.2264 6.2381 6.2628 6.3213 6.3894 6.4310 6.4842 6.5174 8.0136 8.0594 0.7574 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