Gaussian 09 GINC-KIMIK2068 CBGUSER 000092524 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14838.inp" -scrdir="/scratch/" chk=000092524.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 000092524 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 4 6 5 13 13 5 9 10 7 16 8 11 12 8 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 15 31 32 33 34 35 1.4378 1.4351 1.423 1.3672 1.2235 1.5423 1.5401 1.5384 1.5243 1.0997 1.5378 1.5364 1.5032 1.5205 1.0961 1.095 1.1003 1.0942 1.0949 1.0963 1.0965 1.093 1.0957 1.096 1.0973 1.0967 1.0958 1.3373 1.0875 1.4986 1.0859 1.0812 1.0929 1.0928 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 5 1 1 1 5 5 9 2 2 2 4 4 7 1 1 1 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 14 2 2 3 12 12 31 13 13 13 33 33 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 13 5 9 10 9 10 10 4 7 16 7 16 16 8 11 12 11 12 12 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 3 15 15 31 32 32 33 34 35 34 35 35 119.0209 115.7658 111.3197 104.9414 111.1553 109.0826 112.909 107.0061 110.7723 109.7027 108.4011 111.8132 108.0901 107.9459 111.7854 105.5784 110.8492 108.8181 112.5968 106.822 109.4443 110.86 111.8997 111.2305 108.0847 105.2453 112.3252 108.0697 113.9306 106.3884 110.881 104.6232 112.0829 110.7907 110.7904 108.3874 108.3889 106.1805 112.3606 111.5786 110.7531 106.8779 106.9618 108.0643 111.1932 110.6817 112.253 105.9738 108.3452 108.1401 124.0347 117.8252 118.0222 126.0887 109.8539 124.0575 119.2492 124.4531 116.2906 109.767 109.813 109.3829 110.6458 108.5805 108.6199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 13 13 13 5 5 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 4 4 4 16 16 16 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 11 11 5 5 5 17 17 17 18 18 18 6 6 30 30 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 4 4 4 6 6 6 5 5 5 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 5 9 10 8 11 12 4 7 16 3 15 2 7 16 2 7 16 2 7 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 14 30 14 30 14 30 6 19 20 6 19 20 6 19 20 31 32 31 32 33 34 35 33 34 35 48.7606 166.6247 -78.0442 -48.0214 -166.189 78.4915 -179.1138 56.9713 -60.6774 30.0042 -150.0282 -173.7861 -51.0889 67.5888 70.8809 -166.4218 -47.7442 -47.9467 74.7506 -166.5717 -179.9188 -58.7097 58.8704 -60.546 60.6631 178.2432 61.9026 -176.8883 -59.3082 73.7309 -166.2497 -45.8216 -52.1969 67.8225 -171.7494 -172.2238 -52.2044 68.2237 178.2591 55.2013 -61.958 54.9546 -68.1032 174.7375 -63.8087 173.1335 55.9742 49.6704 -67.3825 176.8116 165.8857 48.8328 -66.973 -75.8855 167.0617 51.2558 -59.6231 57.8843 178.817 -179.759 -62.2515 58.6811 58.43 175.9375 -63.1299 -156.0574 27.9756 -29.9952 154.0379 89.4003 -86.5666 -54.2589 63.7934 176.9873 68.579 -173.3688 -60.1749 -176.3577 -58.3054 54.8885 -178.1286 0.861 -2.169 176.8206 60.7639 -61.0873 179.8003 -119.2678 118.8811 -0.2313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8035 LenP2D= 26842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00228 0.00263 0.00285 0.00440 0.00536 0.00706 0.00739 0.01570 0.01825 0.02147 0.02794 0.02922 0.02929 0.03020 0.03785 0.04286 0.04457 0.04712 0.04873 0.05155 0.05366 0.05451 0.05550 0.05572 0.05610 0.05673 0.05712 0.05726 0.06298 0.07102 0.07395 0.07660 0.07687 0.08077 0.08285 0.08354 0.09568 0.10857 0.12437 0.13723 0.14780 0.15131 0.15499 0.15937 0.15972 0.15995 0.15999 0.16004 0.16006 0.16021 0.16033 0.16074 0.16107 0.16217 0.16279 0.16726 0.16858 0.18308 0.21310 0.21843 0.22054 0.25277 0.26532 0.27195 0.28263 0.28617 0.28863 0.29310 0.29881 0.30381 0.32036 0.33592 0.33780 0.33823 0.33990 0.34036 0.34055 0.34103 0.34126 0.34140 0.34185 0.34238 0.34280 0.34316 0.34376 0.34409 0.34537 0.34852 0.35059 0.35293 0.35641 0.36747 0.38608 0.39731 0.40522 0.48399 0.59351 0.92374 RFO step: Lambda=-1.61253326D-08. 1 2 0.00075286 0.00000046 0.00000026 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.83378 2.84049 2.83190 2.64668 2.36608 2.93715 2.90724 2.91745 2.90140 2.09240 2.92582 2.92103 2.88802 2.91981 2.08859 2.08710 2.09254 2.08921 2.08616 2.08590 2.08549 2.08198 2.08546 2.08619 2.08541 2.08644 2.08620 2.56277 2.08054 2.86074 2.07061 2.07189 2.08886 2.08205 2.07861 2.08066 2.03848 1.87057 1.79898 1.95780 1.92932 1.97193 1.92705 1.86703 1.92098 1.88214 1.97759 1.90779 1.90577 1.91443 1.78651 1.91928 1.93805 2.00312 1.89003 1.89878 1.92325 1.90634 1.93378 1.91895 1.88263 1.95883 1.88427 1.92118 1.90552 1.92679 1.86424 1.92477 1.92658 1.92094 1.90363 1.89918 1.88808 1.96592 1.91321 1.90600 1.88741 1.89153 1.89859 1.93002 1.91311 1.92590 1.88877 1.89573 1.90978 2.22636 1.96946 2.08538 2.15477 1.92607 2.20222 2.11222 2.14111 2.02985 1.91049 1.93532 1.91453 1.87763 1.89674 1.92834 0.89963 2.93588 -1.27438 -0.88966 -2.94840 1.32896 -2.65177 1.47599 -0.60141 0.02247 -3.10289 -3.06897 -0.94891 1.18077 1.26584 -2.89728 -0.76760 -0.90356 1.21650 -2.93700 -3.08578 -0.98106 1.10186 -1.09169 1.01303 3.09595 1.10319 -3.07527 -0.99235 1.16670 -3.01422 -0.93579 -0.95005 1.15221 -3.05255 -3.12070 -1.01844 1.05999 3.11803 0.99478 -1.07038 1.02854 -1.09472 3.12330 -1.10227 3.05766 0.99250 0.89146 -1.20939 3.04494 2.85340 0.75254 -1.27632 -1.27920 2.90313 0.87427 -1.10524 0.97575 3.08015 3.13608 -1.06612 1.03828 0.92183 3.00281 -1.17597 -2.57262 0.63776 -0.40452 2.80587 1.77157 -1.30123 -0.98337 1.10513 -3.13369 1.13345 -3.06124 -1.01687 -3.07030 -0.98180 1.06256 -3.07259 0.06489 -0.00383 3.13365 1.36946 -0.69939 -2.83404 -1.75536 2.45897 0.32433 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00015 -0.00016 -0.00015 -0.00013 -0.00015 -0.00013 -0.00010 -0.00011 -0.00010 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00005 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00004 0.00000 0.00003 -0.00073 -0.00056 -0.00064 -0.00078 -0.00060 -0.00069 -0.00008 -0.00010 -0.00004 -0.00018 0.00008 0.00003 0.00002 0.00006 0.00004 0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00012 0.00000 0.00008 0.00007 0.00013 0.00012 0.00014 0.00009 -0.00010 -0.00017 -0.00005 -0.00018 0.00003 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-0.00001 0.00000 0.00001 0.00016 -0.00018 0.00003 0.00023 0.00005 -0.00028 -0.00026 -0.00027 -0.00017 -0.00006 -0.00016 -0.00028 0.00083 0.00093 0.00077 -0.00080 -0.00110 0.00051 0.00039 0.00050 0.00033 0.00020 0.00031 0.00062 0.00049 0.00061 0.00042 0.00048 0.00044 0.00057 0.00063 0.00059 0.00021 0.00027 0.00023 -0.00010 -0.00004 -0.00008 -0.00018 -0.00013 -0.00017 0.00014 0.00020 0.00016 -0.00030 -0.00033 -0.00035 -0.00010 -0.00013 -0.00014 -0.00015 -0.00018 -0.00019 0.00033 0.00022 0.00010 0.00055 0.00044 0.00032 0.00049 0.00038 0.00026 -0.00011 -0.00017 -0.00009 -0.00015 -0.00021 -0.00014 -0.00001 -0.00007 0.00000 0.00009 0.00007 -0.00010 -0.00012 -0.00016 -0.00018 -0.00028 -0.00012 -0.00004 -0.00022 -0.00006 0.00003 -0.00022 -0.00007 0.00002 -0.00010 0.00019 -0.00008 0.00021 -0.00147 -0.00175 -0.00129 -0.00178 -0.00206 -0.00160 2.83373 2.84040 2.83181 2.64659 2.36612 2.93714 2.90725 2.91750 2.90145 2.09240 2.92581 2.92107 2.88804 2.91970 2.08859 2.08707 2.09255 2.08919 2.08617 2.08588 2.08545 2.08197 2.08546 2.08617 2.08537 2.08641 2.08623 2.56271 2.08054 2.86074 2.07059 2.07190 2.08876 2.08204 2.07867 2.08073 2.03859 1.87067 1.79914 1.95793 1.92921 1.97174 1.92700 1.86687 1.92096 1.88224 1.97760 1.90777 1.90587 1.91436 1.78672 1.91927 1.93807 2.00299 1.89004 1.89880 1.92330 1.90630 1.93377 1.91893 1.88264 1.95872 1.88442 1.92109 1.90559 1.92672 1.86431 1.92484 1.92660 1.92084 1.90364 1.89917 1.88809 1.96594 1.91326 1.90589 1.88742 1.89157 1.89859 1.92991 1.91311 1.92599 1.88878 1.89572 1.90979 2.22634 1.96947 2.08540 2.15473 1.92618 2.20216 2.11221 2.14110 2.02987 1.91065 1.93514 1.91456 1.87786 1.89680 1.92806 0.89938 2.93561 -1.27455 -0.88972 -2.94856 1.32868 -2.65094 1.47691 -0.60064 0.02167 -3.10399 -3.06846 -0.94852 1.18127 1.26617 -2.89708 -0.76729 -0.90294 1.21700 -2.93640 -3.08536 -0.98058 1.10230 -1.09112 1.01366 3.09655 1.10340 -3.07501 -0.99212 1.16661 -3.01426 -0.93587 -0.95024 1.15208 -3.05271 -3.12055 -1.01824 1.06015 3.11773 0.99445 -1.07073 1.02844 -1.09484 3.12316 -1.10241 3.05749 0.99231 0.89179 -1.20917 3.04503 2.85395 0.75299 -1.27600 -1.27871 2.90351 0.87453 -1.10535 0.97558 3.08006 3.13592 -1.06634 1.03814 0.92181 3.00274 -1.17597 -2.57253 0.63784 -0.40462 2.80575 1.77141 -1.30141 -0.98365 1.10500 -3.13373 1.13324 -3.06130 -1.01684 -3.07052 -0.98187 1.06258 -3.07269 0.06508 -0.00391 3.13386 1.36799 -0.70114 -2.83533 -1.75714 2.45692 0.32273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003649 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.157714e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 4 6 5 13 13 5 9 10 7 16 8 11 12 8 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 15 31 32 33 34 35 1.4996 1.5031 1.4986 1.4006 1.2521 1.5543 1.5384 1.5438 1.5354 1.1072 1.5483 1.5457 1.5283 1.5451 1.1052 1.1044 1.1073 1.1056 1.1039 1.1038 1.1036 1.1017 1.1036 1.104 1.1036 1.1041 1.104 1.3562 1.101 1.5138 1.0957 1.0964 1.1054 1.1018 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 5 1 1 1 5 5 9 2 2 2 4 4 7 1 1 1 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 4 4 4 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 6 6 14 2 2 3 12 12 31 13 13 13 33 33 34 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 13 5 9 10 9 10 10 4 7 16 7 16 16 8 11 12 11 12 12 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 3 15 15 31 32 32 33 34 35 34 35 35 119.213 116.7962 107.1757 103.074 112.1739 110.5419 112.9832 110.412 106.973 110.064 107.8389 113.3078 109.3084 109.1927 109.6888 102.3594 109.9664 111.0423 114.7701 108.2906 108.7923 110.1941 109.2251 110.7973 109.9479 107.8669 112.2325 107.961 110.0757 109.1785 110.3972 106.8131 110.2813 110.3849 110.0619 109.0702 108.815 108.1788 112.6389 109.6189 109.2055 108.1407 108.3768 108.7813 110.5817 109.6134 110.3458 108.2186 108.6171 109.4223 127.5613 112.8416 119.4833 123.459 110.3558 126.1779 121.0213 122.6763 116.302 109.4631 110.8857 109.6943 107.5802 108.6754 110.4858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 13 13 13 5 5 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 4 4 4 16 16 16 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 11 11 5 5 5 17 17 17 18 18 18 6 6 30 30 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 4 4 4 6 6 6 5 5 5 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 5 9 10 8 11 12 4 7 16 3 15 2 7 16 2 7 16 2 7 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 14 30 14 30 14 30 6 19 20 6 19 20 6 19 20 31 32 31 32 33 34 35 33 34 51.5452 168.2135 -73.0167 -50.9736 -168.9306 76.144 -151.9352 84.5677 -34.458 1.2876 -177.7825 -175.8391 -54.3685 67.6531 72.5275 -166.0018 -43.9802 -51.7702 69.7004 -168.278 -176.8021 -56.2107 63.132 -62.5491 58.0423 177.385 63.2084 -176.2002 -56.8575 66.8472 -172.7021 -53.6167 -54.4341 66.0166 -174.898 -178.8028 -58.3522 60.7332 178.6501 56.9967 -61.3284 58.9307 -62.7226 178.9522 -63.1554 175.1913 56.8661 51.0771 -69.2928 174.462 163.4876 43.1176 -73.1275 -73.2928 166.3373 50.0921 -63.3254 55.9063 176.4796 179.6839 -61.0844 59.4888 52.8167 172.0484 -67.3783 -147.4003 36.5411 -23.1771 160.7642 101.5035 -74.5552 -56.3429 63.3191 -179.5474 64.9421 -175.3959 -58.2624 -175.9152 -56.2533 60.8803 -176.0464 3.7182 -0.2194 179.5452 78.4644 -40.0723 -162.3784 -100.5745 140.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702881 0.000000 5.165075 2.310213 0.000000 1.437830 2.441401 4.278899 0.000000 2.461396 1.423043 2.783991 1.542285 0.000000 1.435134 4.230126 5.349279 2.475696 2.919562 0.000000 2.887927 2.410654 3.056627 2.539556 1.524326 2.540309 0.000000 2.462265 3.740542 4.258761 2.920045 2.485645 1.537842 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8.171631 2.150330 8.533537 1.099954 4.619469 5.542497 4.884795 6.739588 7.358540 5.002938 5.911568 6.731434 6.307461 5.369114 7.003540 9.468158 8.616530 9.392949 8.654496 9.256163 8.323931 1.791762 1.808886 0.000000 1.0262292 0.3635888 0.3436331 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= 188 188 188 188 189 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7984 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.602970013787 -693.656177255200 -0.053207241412 -693.877590101619 -0.221412846419 -692.950445066779 0.927145034840 -693.908678826395 -0.958233759617 -694.008167456723 -0.099488630328 -694.009128930020 -0.000961473297 -694.009277437770 -0.000148507751 -694.009297156802 -0.000019719032 -694.009300154269 -0.000002997467 -694.009327119934 -0.000026965665 -694.009327377509 -0.000000257575 -694.009327302773 0.000000074736 -694.009327436670 -0.000000133897 -694.009327447682 -0.000000011012 -694.009327448053 -0.000000000372 -694.009327448063 -0.000000000010 -694.009327448044 0.000000000019 -694.009327448 18 6.915641991007e+02 -3.851304320377e+03 1.349783812666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09972347e-01 -2.79870073e-01 8.14558550e-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 8 8 8 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 1 1 1 -0.005723513 0.016330116 -0.019002170 0.004752227 0.014669867 0.025497303 -0.003904470 -0.014648539 -0.039953752 0.024609520 0.025233286 0.017602548 -0.026757207 -0.006916480 -0.023526973 -0.018056793 -0.024378369 -0.005597869 -0.002517960 -0.010822786 0.005746580 0.006389251 0.004365716 -0.011085087 -0.003764785 0.001828553 -0.006400726 0.001568597 -0.006412616 0.007463739 -0.004602433 0.008426345 -0.007312455 0.002555269 0.000239064 0.002659664 0.024959185 0.002379842 0.028652442 -0.007092007 -0.009566578 0.015629195 0.009088123 -0.003068651 -0.001942407 -0.001375010 0.001428585 -0.007267985 -0.002446357 0.001902758 0.008239316 0.005957528 -0.000510263 -0.004334536 -0.002265382 0.002505008 -0.006700974 -0.005548000 -0.003089457 0.004381996 0.004867734 -0.001196575 0.002829267 0.000692703 -0.001622597 -0.006279780 -0.003860826 0.002172285 0.003917707 -0.001222915 -0.007230646 0.003131322 0.004978391 0.001899879 -0.000423581 -0.003829085 0.004532431 -0.001963715 -0.003394259 0.002472497 0.003877825 0.004402440 0.001015063 -0.005190599 -0.000424741 -0.004681496 0.002558517 -0.000462443 0.009134080 0.000569808 -0.004180610 -0.003523826 0.005955195 0.004174318 -0.007131573 -0.004195865 -0.002657605 0.001303843 0.007382136 0.001271774 0.005324768 0.006879814 0.003819340 -0.002363537 -0.001795899 0.039953752 0.010159623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.033607570544 -694.033627016190 -0.000019445645 -694.033627005865 0.000000010324 -694.033627031512 -0.000000025646 -694.033627042892 -0.000000011381 -694.033627043954 -0.000000001062 -694.033627043991 -0.000000000038 -694.033627043972 0.000000000020 -694.033627044 8 6.905647008934e+02 -3.808647597455e+03 1.329285823881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.802774 -18.759545 -18.754087 -10.030338 -9.961850 -9.958898 -9.955432 -9.908976 -9.908024 -9.901397 -9.899203 -9.897944 -9.883818 -9.878577 -9.877591 -1.004389 -0.930093 -0.918550 -0.745819 -0.736632 -0.689954 -0.684685 -0.654282 -0.619108 -0.617607 -0.565099 -0.552031 -0.522366 -0.495276 -0.474616 -0.447045 -0.431533 -0.425713 -0.418629 -0.402725 -0.396672 -0.393183 -0.386024 -0.372800 -0.364919 -0.357999 -0.356116 -0.350555 -0.341423 -0.335924 -0.330353 -0.319368 -0.315979 -0.313587 -0.305699 -0.293380 -0.291599 -0.286952 -0.259366 -0.242128 -0.232069 -0.225972 -0.204606 -0.045245 -0.034061 0.039736 0.071949 0.082468 0.093468 0.102276 0.105739 0.110070 0.112103 0.125213 0.129081 0.134434 0.135938 0.138656 0.139932 0.150470 0.156549 0.159577 0.166580 0.170709 0.171597 0.176599 0.184259 0.189604 0.195351 0.196445 0.204666 0.207757 0.212077 0.216058 0.223220 0.230632 0.241560 0.246013 0.250788 0.254040 0.259751 0.264546 0.279349 0.283792 0.289295 0.320290 0.323758 0.334700 0.336579 0.346015 0.352951 0.369637 0.379480 0.382841 0.388083 0.396532 0.404408 0.409512 0.420339 0.442958 0.447447 0.456377 0.482091 0.482956 0.490018 0.510360 0.516890 0.526986 0.551685 0.572758 0.583508 0.586531 0.600992 0.618589 0.647442 0.657933 0.701233 0.719178 0.765717 0.780912 0.839593 0.843062 0.854753 0.866725 0.880425 0.888657 0.918421 0.923331 0.947325 0.975473 1.002841 1.015582 1.029527 1.047627 1.050763 1.063924 1.078677 1.085209 1.098485 1.113213 1.116198 1.145767 1.148206 1.154728 1.162810 1.189774 1.199897 1.220685 1.241965 1.259939 1.292733 1.304138 1.331658 1.376481 1.409049 1.430758 1.517103 1.648890 1.791354 1.802160 22.373757 22.417536 22.472475 22.572926 22.591763 22.606968 22.639860 22.659903 22.660833 22.673657 22.694297 22.716754 41.524164 41.542068 41.597768 29.115449 29.117198 29.117207 15.958138 15.960819 15.960625 15.958286 15.954872 15.955299 15.956613 15.956066 15.956359 15.955282 15.955147 15.955292 2.479466 2.714486 2.460028 1.481439 1.618231 1.519590 1.516276 1.495497 1.425172 1.463984 1.539941 1.383372 1.722514 1.606553 1.188745 1.246222 1.716438 1.216335 1.198237 1.207340 1.635912 1.297274 1.140328 1.223389 1.169050 1.322704 1.046231 1.389962 1.279320 1.273903 1.077225 1.342242 1.500383 1.270364 1.435740 1.568129 1.336854 1.726651 2.199929 2.110102 1.251367 2.389169 2.263606 2.264196 1.392694 2.276598 1.886206 1.261659 1.300984 1.179520 1.321185 1.393580 1.180932 1.227795 1.122028 1.225910 1.232181 1.204097 1.177582 1.430971 1.304689 1.272611 1.365911 1.234325 1.228414 1.260830 1.151633 1.385270 1.279959 1.305597 1.141149 1.449308 1.510246 1.354253 1.470224 1.545869 1.491692 1.355188 1.325973 1.289957 1.317770 1.208580 1.807815 1.610001 1.591327 1.451991 1.317653 1.359071 1.837598 1.654990 2.316029 2.257549 1.670046 1.907359 2.003133 2.594016 2.369710 2.397021 1.970275 1.926700 2.318175 1.877013 2.457075 2.092379 2.068556 2.414242 2.076535 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13244 0.85927 0.94391 0.94771 1.04780 1.07995 1.26366 0.26860 0.33075 0.43441 1.13241 0.85926 0.94782 0.91948 0.98580 1.23236 1.19522 0.17585 0.44971 0.39405 1.13254 0.85916 0.97612 0.85777 1.30193 1.02569 1.04835 0.44230 0.36535 0.23877 1.17453 0.81384 0.74625 0.48824 0.72976 0.89426 0.86220 0.00214 0.01158 0.00351 1.17448 0.81393 0.74488 0.58257 0.72678 0.91405 0.89543 -0.02602 0.04047 0.11334 1.17452 0.81388 0.74830 0.49686 0.84801 0.75238 0.89474 -0.01587 -0.00638 -0.00501 1.17424 0.81415 0.72131 0.64851 0.88053 0.87674 0.92133 0.12213 0.14960 0.19282 1.17427 0.81417 0.72205 0.65753 0.86353 0.89750 0.90731 0.10978 0.15283 0.18348 1.17423 0.81421 0.72646 0.70407 0.92067 0.87459 0.92173 0.21436 0.15810 0.22576 1.17422 0.81426 0.72415 0.70103 0.93183 0.93030 0.85995 0.21674 0.23649 0.14024 1.17425 0.81421 0.72760 0.70701 0.89466 0.92855 0.88720 0.18450 0.23272 0.18871 1.17451 0.81401 0.76132 0.48123 0.77095 0.94158 0.85618 0.20120 0.03037 0.04860 1.17469 0.81403 0.81291 0.22644 0.84043 0.72952 0.85302 0.05349 0.14390 0.06421 1.17442 0.81426 0.75002 0.60109 0.80350 0.92507 0.88964 0.26470 0.13345 0.24100 1.17417 0.81432 0.72696 0.71614 0.89074 0.93956 0.91492 0.17435 0.21577 0.19634 0.51140 0.23545 0.51231 0.25103 0.51230 0.24301 0.51196 0.27064 0.51352 0.28061 0.50841 0.27599 0.50980 0.26267 0.50938 0.26431 0.51222 0.24996 0.50810 0.25609 0.50945 0.27397 0.50978 0.25821 0.50882 0.26078 0.50942 0.27589 0.51251 0.26126 0.51257 0.27096 0.51399 0.26840 0.50251 0.24965 0.50483 0.24848 0.50514 0.24851 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 O O O 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 H H H -0.308498 -0.291960 -0.247979 0.273688 0.020070 0.298579 -0.501356 -0.482447 -0.734184 -0.729201 -0.739423 -0.079933 0.287361 -0.597147 -0.763270 0.253142 0.236666 0.244693 0.217397 0.205861 0.215604 0.227528 0.226311 0.237823 0.235810 0.216581 0.232012 0.230401 0.214687 0.226238 0.216469 0.217604 0.247836 0.246691 0.246348 0.00000 -1.21981932e-01 -1.85096557e-01 8.19905178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3100 -0.4705 2.0840 2.1588 -88.8668 -90.4028 -93.4712 4.8330 6.6788 -0.9824 2.0468 0.5108 -2.5576 4.8330 6.6788 -0.9824 45.4117 1.9264 -8.5419 2.4078 10.1226 33.1609 -10.1249 4.0232 3.5512 -11.7457 -3079.6579 -887.3773 -687.7733 -56.3941 69.8651 -43.3937 -10.4760 -26.0806 -25.2726 -692.0784 -659.6439 -266.0571 -33.6490 -6.1904 -0.8689 0 -694.033627 5.025E-9 1.395E-5 1.5217287,0.3797784,-1.9015071,3.5932063,4.9655546,-0.7303938 C01 [X(C12H20O3)] -0.1219819 -0.1850966 0.8199052 @ 0.000009514 -0.000040511 0.000015887 -0.000005404 -0.000012018 -0.000015311 0.000003199 -0.000007594 -0.000034292 -0.000042140 0.000019840 -0.000026936 0.000027010 0.000022484 -0.000002539 0.000000927 0.000028941 -0.000007875 -0.000010427 -0.000004451 0.000012459 0.000019295 -0.000002575 0.000001848 0.000003552 -0.000006423 -0.000007660 0.000007413 -0.000007053 0.000006247 -0.000006796 -0.000021451 0.000000176 0.000004505 -0.000029349 0.000018777 -0.000021320 0.000035972 0.000051307 0.000002354 0.000011690 -0.000005319 -0.000003211 0.000022733 -0.000000212 -0.000003014 0.000004284 -0.000002045 0.000001302 0.000000640 0.000006457 0.000005446 0.000002618 0.000002572 0.000004703 -0.000008311 0.000001204 0.000006553 -0.000008193 0.000009740 -0.000004544 0.000008569 -0.000006952 -0.000011728 -0.000001224 -0.000004281 -0.000011176 -0.000006388 -0.000006010 0.000001276 0.000001202 -0.000000946 -0.000001664 0.000008618 -0.000001362 -0.000002460 0.000003242 -0.000009624 0.000000409 -0.000019490 0.000002956 -0.000003144 -0.000014117 0.000004642 -0.000003970 -0.000019524 0.000002575 -0.000000319 -0.000002652 0.000002148 0.000009006 -0.000005259 0.000007025 0.000015436 -0.000010107 0.000006813 0.000003385 0.000015606 -0.000004873 0.000000399 0.000017156 -0.000013501 0.000005636 0.000023092 -0.000003096 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000092524 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15906.inp" -scrdir="/scratch/" chk=000092524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092524 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000240 0.000070 0.117290 0.029175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.7634515064 190 440 190 58 58 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 35 35 35 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.759023 0.000000 5.101289 2.337293 0.000000 1.499573 2.453851 4.198080 0.000000 2.457852 1.498576 2.782076 1.554274 0.000000 1.503124 4.338976 5.471565 2.590041 2.958196 0.000000 2.910499 2.486311 3.334092 2.580989 1.535354 2.568026 0.000000 2.494934 3.837456 4.457212 3.005718 2.504601 1.548276 1.545097 0.000000 2.378921 3.049370 4.522523 1.538444 2.541784 3.805080 3.912079 4.287318 0.000000 2.525811 2.878350 5.078754 1.543848 2.583235 3.255535 3.203230 3.824924 2.531208 0.000000 2.375571 5.700465 6.546426 3.802042 4.238135 1.545742 3.912559 2.550509 4.667583 4.603991 0.000000 2.482706 4.921474 6.428354 3.236690 3.816951 1.528272 3.243561 2.591434 4.571380 3.158935 2.491524 0.000000 4.884934 1.400564 1.252074 3.705159 2.469760 5.379313 3.218620 4.576886 4.059969 4.278265 6.638920 6.110497 0.000000 3.733307 5.458765 6.886391 4.259561 4.528004 2.588765 3.569017 3.061949 5.709822 3.954933 3.464850 1.356157 6.558322 0.000000 6.132001 2.393391 2.469236 4.795565 3.791066 6.677135 4.483775 5.943616 5.017553 5.008051 8.018241 7.213673 1.513838 7.561185 0.000000 2.755165 2.118575 2.428851 2.186289 1.107250 3.335592 2.168195 2.756393 2.655846 3.519527 4.310607 4.499701 2.568598 5.295281 4.031109 0.000000 3.312321 2.715977 4.016953 2.857744 2.179545 2.869569 1.105232 2.195799 4.318468 2.903880 4.346658 2.986947 3.617183 3.029901 4.613200 3.087669 0.000000 3.910728 2.735617 2.818852 3.524491 2.166527 3.519747 1.104443 2.184375 4.692674 4.180611 4.705802 4.237402 2.970936 4.374511 4.220374 2.471882 1.786155 0.000000 2.792818 4.146246 4.270213 3.395804 2.760066 2.163490 2.176606 1.107326 4.382160 4.527777 2.636118 3.503863 4.658720 4.090791 6.128980 2.548010 3.100254 2.487880 0.000000 3.454256 4.664267 5.151645 4.016753 3.475546 2.189646 2.190956 1.105561 5.364476 4.613169 2.907601 2.783889 5.317090 2.786754 6.617738 3.767577 2.531899 2.535308 1.776696 0.000000 3.366809 2.735656 4.256983 2.182411 2.807960 4.699482 4.291164 4.982368 1.103948 2.804374 5.693672 5.366190 3.611748 6.387811 4.306416 2.965014 4.617023 4.935184 5.103392 6.041067 0.000000 2.576910 3.481344 4.384920 2.183626 2.772600 3.949744 4.121169 4.296013 1.103808 3.494291 4.550368 5.009481 4.220968 6.186169 5.333748 2.428780 4.765500 4.772832 4.108133 5.399648 1.798153 0.000000 2.632525 4.026202 5.623940 2.179345 3.502956 4.113472 4.732595 4.923393 1.103591 2.749065 4.801085 4.683351 5.113533 5.905774 5.974118 3.689928 5.017119 5.616459 5.081409 5.959104 1.795119 1.787846 0.000000 2.876214 3.171622 5.292164 2.215113 2.831701 3.069227 2.889645 3.512582 3.509558 1.101737 4.523806 2.611220 4.523759 3.092509 5.246344 3.883010 2.263904 3.859949 4.414518 4.081307 3.812817 4.365538 3.780078 0.000000 3.467683 2.576278 4.899725 2.178408 2.876743 4.268066 3.685555 4.614257 2.755685 1.103577 5.645813 4.205522 3.902490 4.862460 4.333123 3.800412 3.343975 4.492241 5.263186 5.407395 2.573184 3.786072 3.062988 1.785727 0.000000 2.722741 3.915713 6.084539 2.173367 3.524998 3.558445 4.143831 4.484316 2.768947 1.103965 4.679578 3.266858 5.304744 4.188704 5.997115 4.340187 3.851140 5.178079 5.165131 5.248051 3.170736 3.761022 2.526976 1.788704 1.794745 0.000000 2.635938 6.285984 7.359145 4.112333 4.882895 2.192366 4.734223 3.512733 4.809812 4.733553 1.103550 2.680478 7.339726 3.765586 8.658562 5.023213 5.040800 5.628612 3.682223 3.888432 5.880900 4.777273 4.686478 4.738781 5.809956 4.546972 0.000000 2.556286 5.720586 6.258295 3.930275 4.227594 2.180388 4.116078 2.797961 4.530337 5.027815 1.104095 3.452139 6.508447 4.454159 7.953455 4.014661 4.782694 4.781799 2.433613 3.318784 5.561041 4.155522 4.745751 5.120386 5.988174 5.166842 1.788495 0.000000 3.365946 6.381369 7.082482 4.701322 4.935663 2.189678 4.293492 2.796146 5.694562 5.396090 1.103971 2.797462 7.249140 3.375534 8.635543 5.027221 4.659781 4.952818 2.909403 2.719901 6.685328 5.578368 5.874750 5.127674 6.440016 5.524600 1.792884 1.802334 0.000000 2.611062 5.347936 7.068206 3.366173 4.328918 2.203196 4.075378 3.532989 4.482961 3.055422 2.889233 1.100975 6.640553 2.126269 7.665629 5.023946 3.786922 5.134657 4.347294 3.855243 5.300290 5.027478 4.336392 2.706510 4.121852 2.783301 2.647142 3.833500 3.368978 0.000000 4.572971 6.214842 7.800006 5.021850 5.424281 3.571527 4.531995 4.150946 6.427565 4.429940 4.342264 2.138074 7.364930 1.095718 8.241520 6.266547 3.839388 5.326554 5.184790 3.848055 7.060362 7.009430 6.504746 3.509702 5.272949 4.502487 4.441678 5.388144 4.219564 2.462787 0.000000 4.195241 5.459728 6.584912 4.650708 4.550960 2.894981 3.301201 2.801004 6.155972 4.524917 3.755219 2.155638 6.383178 1.096399 7.411588 5.248660 2.808645 3.874533 3.803820 2.189870 6.784964 6.533485 6.517229 3.624252 5.344129 4.963209 4.308711 4.629291 3.468770 3.120744 1.862076 0.000000 6.519495 2.806569 3.060252 5.214422 4.176242 6.870763 4.536859 6.066322 5.691088 5.201353 8.289054 7.229192 2.151440 7.381327 1.105377 4.600422 4.453031 4.200114 6.391555 6.590691 5.055454 6.106419 6.613009 5.223916 4.529408 6.227267 8.954731 8.343349 8.809162 7.737143 7.983795 7.159036 0.000000 6.122672 2.538795 3.270372 4.678772 4.007697 6.849177 4.918771 6.349530 4.701638 4.710134 8.207538 7.293645 2.166757 7.733478 1.101772 4.342355 4.955190 4.881275 6.597923 7.106488 3.832998 5.159159 5.540126 5.096293 3.867320 5.589214 8.725704 8.177815 8.918073 7.593316 8.338393 7.734889 1.780857 0.000000 6.959499 3.318707 2.644451 5.675165 4.596297 7.520695 5.293220 6.693614 5.747859 6.030293 8.785105 8.171631 2.150330 8.533536 1.099954 4.619469 5.542497 4.884794 6.739588 7.358540 5.002938 5.911568 6.731434 6.307461 5.369114 7.003540 9.468157 8.616529 9.392948 8.654496 9.256163 8.323930 1.791762 1.808886 0.000000 C12H20O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,5,4,6,3,2,1/E:(3,4)/CRV:1.3,6.3,9.3,13.1/rA:35OOO1CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s5;s6s7;s4;s4;s6;s6;s2s3;s12;s13;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0262292 0.3635888 0.3436331 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= 8515 NPrTT= 42570 LenC2= 7984 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 187 187 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.643434398749 -693.654343472999 -0.010909074250 -693.859778216066 -0.205434743067 -693.210007079131 0.649771136934 -693.979307408931 -0.769300329800 -694.030555778583 -0.051248369652 -694.033414334235 -0.002858555653 -694.033537929569 -0.000123595334 -694.033551735601 -0.000013806032 -694.033555916541 -0.000004180941 -694.033682775052 -0.000126858511 -694.033683124115 -0.000000349063 -694.033682993988 0.000000130126 -694.033683190072 -0.000000196083 -694.033683205484 -0.000000015412 -694.033683206346 -0.000000000862 -694.033683206378 -0.000000000032 -694.033683206386 -0.000000000008 -694.033683206 18 6.905643542193e+02 -3.808647158947e+03 1.329285670015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123628. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.48D+02 5.44D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 6.64D+01 1.88D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.25D-01 3.90D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.55D-05 5.39D-04. 52 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.30D-09 4.62D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.37D-13 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.264 5.013 128.324 -1.633 -2.063 126.915 216.994 3.513 223.845 -8.814 -2.827 230.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2163.900S 2017-06-19T23:38:45.000+02:00 -18.80275 -18.75953 -18.75411 -10.03033 -9.96186 -9.95890 -9.95544 -9.90897 -9.90803 -9.90142 -9.89922 -9.89795 -9.88382 -9.87858 -9.87760 -1.00438 -0.93009 -0.91856 -0.74582 -0.73664 -0.68996 -0.68468 -0.65428 -0.61911 -0.61761 -0.56510 -0.55203 -0.52237 -0.49528 -0.47462 -0.44705 -0.43153 -0.42571 -0.41863 -0.40273 -0.39667 -0.39319 -0.38603 -0.37280 -0.36492 -0.35800 -0.35612 -0.35055 -0.34142 -0.33592 -0.33036 -0.31937 -0.31598 -0.31359 -0.30570 -0.29338 -0.29160 -0.28695 -0.25936 -0.24213 -0.23207 -0.22597 -0.20462 -0.04524 -0.03406 0.03973 0.07194 0.08246 0.09347 0.10227 0.10575 0.11007 0.11210 0.12521 0.12909 0.13443 0.13594 0.13866 0.13992 0.15047 0.15655 0.15958 0.16658 0.17071 0.17160 0.17662 0.18426 0.18960 0.19534 0.19644 0.20469 0.20776 0.21206 0.21604 0.22321 0.23063 0.24156 0.24601 0.25077 0.25403 0.25975 0.26454 0.27938 0.28379 0.28933 0.32028 0.32376 0.33468 0.33657 0.34601 0.35295 0.36963 0.37946 0.38283 0.38805 0.39652 0.40441 0.40950 0.42031 0.44294 0.44744 0.45639 0.48208 0.48293 0.49001 0.51036 0.51690 0.52697 0.55167 0.57275 0.58348 0.58652 0.60097 0.61858 0.64742 0.65793 0.70122 0.71920 0.76569 0.78091 0.83961 0.84304 0.85474 0.86673 0.88043 0.88863 0.91838 0.92333 0.94729 0.97547 1.00283 1.01557 1.02951 1.04762 1.05076 1.06392 1.07868 1.08521 1.09848 1.11321 1.11620 1.14576 1.14821 1.15468 1.16280 1.18977 1.19989 1.22068 1.24197 1.25994 1.29272 1.30414 1.33166 1.37650 1.40904 1.43076 1.51714 1.64888 1.79136 1.80219 22.37377 22.41753 22.47247 22.57291 22.59175 22.60697 22.63985 22.65989 22.66083 22.67365 22.69429 22.71674 41.52417 41.54209 41.59774 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 O O O 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 H H H -0.308447 -0.292044 -0.248015 0.273563 0.020148 0.298629 -0.501131 -0.482758 -0.734078 -0.729382 -0.739309 -0.080129 0.287444 -0.597033 -0.763219 0.253075 0.236660 0.244669 0.217487 0.205919 0.215560 0.227499 0.226294 0.237873 0.235883 0.216638 0.231986 0.230375 0.214672 0.226281 0.216449 0.217614 0.247819 0.246675 0.246335 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 O O O C C C C C C C C C C C C -0.308447 -0.292044 -0.248015 0.273563 0.273223 0.298629 -0.019802 -0.059352 -0.064726 -0.038988 -0.062275 0.146151 0.287444 -0.162970 -0.022390 0.00000 -1.08461135e-01 -7.30533561e-02 8.39339527e-01 1.57263896e+02 5.01259613e+00 1.28324042e+02 -1.63348128e+00 -2.06341864e+00 1.26914759e+02 -19.8790 -8.2463 -0.0009 -0.0007 -0.0005 6.6137 15.5838 40.5640 52.8904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1476 40.4345 52.8635 84.2789 102.4456 117.3413 160.8559 176.8784 203.2542 213.0956 224.9440 236.3634 255.6733 269.1383 277.4380 300.2344 322.1394 341.5900 356.0074 411.6824 431.6209 459.5677 484.5875 499.1129 543.1299 566.8739 568.6501 619.9718 680.1641 693.4566 749.7509 787.5057 840.1783 864.4273 901.5565 916.4291 928.4102 933.6661 941.8057 961.8702 989.0802 996.5252 1012.7126 1017.5733 1023.2934 1041.2422 1051.4778 1064.9684 1092.4275 1127.0733 1151.0691 1180.2144 1200.1766 1210.8421 1233.3760 1255.8209 1266.3754 1288.4076 1307.4276 1332.1494 1344.4947 1357.8104 1372.9777 1379.1506 1382.3197 1389.7099 1420.4610 1452.4728 1452.7567 1454.4965 1455.6340 1462.1726 1470.4242 1471.6492 1474.5343 1480.7978 1489.3487 1645.7313 1647.0195 2989.9337 2992.4767 2995.7768 2999.2870 3005.2578 3010.0077 3020.0356 3050.6916 3073.1435 3086.9521 3093.3198 3095.2587 3096.1425 3097.1098 3097.3874 3100.3193 3101.4756 3107.5137 3140.0716 3193.8615 1.0414 6.2409 3.8647 3.2359 2.9795 3.5085 3.0888 1.0476 1.0839 2.3867 3.0867 1.3715 2.3868 2.3954 2.8146 2.8149 2.4525 2.4106 2.7346 2.3381 4.0042 3.1834 2.8932 2.9824 2.7542 3.2694 2.8681 4.6509 2.3184 2.3435 3.1367 2.5992 3.1621 2.9008 1.8098 2.5061 1.8079 1.3492 1.9244 3.4220 1.3077 1.9903 1.4804 1.6324 1.1292 1.6552 1.5664 2.8144 1.6828 2.5357 2.1567 2.2914 3.4227 1.6937 2.3347 2.2781 2.2675 1.2699 1.3424 1.5653 1.4656 1.4512 1.2457 1.2053 1.2404 1.2165 1.1895 1.0590 1.0631 1.0536 1.0533 1.0581 1.0591 1.0595 1.0846 1.0739 1.0618 9.3448 4.7115 1.0365 1.0350 1.0587 1.0360 1.0379 1.0631 1.0821 1.0997 1.1034 1.0679 1.0989 1.1001 1.0995 1.0950 1.0965 1.0967 1.0924 1.0985 1.1018 1.1139 0.0002 0.0060 0.0064 0.0135 0.0184 0.0285 0.0471 0.0193 0.0264 0.0639 0.0920 0.0451 0.0919 0.1022 0.1276 0.1495 0.1499 0.1657 0.2042 0.2335 0.4395 0.3961 0.4003 0.4377 0.4787 0.6190 0.5464 1.0533 0.6319 0.6640 1.0389 0.9497 1.3151 1.2771 0.8667 1.2401 0.9181 0.6930 1.0057 1.8654 0.7537 1.1645 0.8945 0.9959 0.6967 1.0573 1.0203 1.8807 1.1832 1.8978 1.6836 1.8805 2.9048 1.4631 2.0925 2.1168 2.1425 1.2420 1.3519 1.6367 1.5609 1.5764 1.3836 1.3507 1.3965 1.3842 1.4141 1.3164 1.3219 1.3133 1.3149 1.3329 1.3491 1.3519 1.3894 1.3874 1.3877 14.9121 7.5301 5.4595 5.4609 5.5979 5.4907 5.5230 5.6751 5.8149 6.0298 6.1400 5.9954 6.1955 6.2097 6.2099 6.1885 6.1982 6.2107 6.1910 6.2500 6.4010 6.6947 0.6794 1.0960 1.6884 1.9417 0.0560 1.0968 0.5920 0.7266 0.8395 2.5849 5.3291 1.3007 1.3563 0.5172 3.1709 1.0512 1.0240 0.7416 1.2391 0.7420 5.3998 11.9556 2.3214 1.1718 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