Gaussian 09 GINC-KIMIK2031 CBGUSER 000207734 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.15310319999986 0 1 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22804.inp" -scrdir="/scratch/" chk=000207734.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207734 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 19 16 16 16 14 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 18.9984033 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 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 0 0 0 2 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 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 8 9 12 13 12 13 14 7 8 12 20 9 13 21 10 22 11 23 11 24 25 26 27 15 16 17 28 18 29 19 30 19 31 1.3346 1.4662 1.466 1.2029 1.203 1.4448 1.4446 1.4459 1.5619 1.5626 1.5184 1.1111 1.563 1.5187 1.1108 1.5483 1.0936 1.5485 1.0936 1.5508 1.1033 1.1 1.0996 1.1034 1.4085 1.408 1.3947 1.0941 1.395 1.0941 1.3981 1.0902 1.3978 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 24 9 9 9 10 10 26 3 3 5 4 4 5 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 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 16 16 16 17 17 17 18 18 18 19 19 19 9 13 14 14 8 12 20 12 20 20 9 13 21 13 21 21 6 10 22 10 22 22 7 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 6 6 5 7 7 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 97.9366 112.3434 123.7161 123.9249 102.0183 106.0265 112.5172 115.8891 110.1483 110.0033 101.9873 106.019 112.5754 115.6812 110.2451 110.0847 99.7067 101.7966 108.0313 110.8796 116.073 117.6064 99.7811 101.7378 108.0372 110.8688 116.0594 117.6159 102.3302 110.5477 113.5494 111.2786 112.8573 106.38 102.3212 113.5982 110.5039 112.8648 111.2491 106.4018 124.2971 127.919 107.7767 124.3572 127.8769 107.7659 119.5614 119.8256 120.6129 119.8787 120.6878 119.4268 119.8719 120.7315 119.3878 118.3783 120.3844 121.2373 118.3868 120.3729 121.2402 118.5613 118.5682 122.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 2 2 2 6 6 6 22 22 22 2 2 2 7 7 7 23 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 2 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 22 7 11 23 3 6 3 6 4 7 4 7 15 16 15 16 9 13 21 9 13 21 9 13 21 2 10 22 2 10 22 2 10 22 3 5 3 5 3 5 2 11 23 2 11 23 2 11 23 4 5 4 5 4 5 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 58.8018 -55.0961 -179.556 -58.7021 55.1904 179.6324 178.4152 -2.4939 -0.1955 178.8953 -177.3231 2.7744 1.2842 -178.6183 -27.4258 152.7107 154.1228 -25.7407 0.1761 -121.2825 118.3001 121.886 0.4274 -119.99 -117.8251 120.7163 0.2989 -35.1568 71.5356 -150.8347 -149.8072 -43.1147 94.515 84.5245 -168.783 -31.1533 -179.7784 1.1736 -67.431 113.521 58.311 -120.737 34.8725 -71.7849 150.5979 149.3999 42.7426 -94.8746 -84.9035 168.4392 30.822 178.2249 -1.8771 66.0257 -114.0763 -59.7528 120.1453 33.3247 -85.2722 155.2626 -71.9838 169.4193 49.9541 151.1033 32.5063 -86.9588 -33.602 -155.569 84.936 71.7594 -50.2076 -169.7026 -151.3514 86.6816 -32.8134 0.1621 122.6287 -117.8475 118.2411 -119.2923 0.2316 -122.2474 0.2192 119.743 179.9579 0.9097 -0.1797 -179.2278 179.7542 0.8366 -0.1079 -179.0255 0.2862 -179.705 179.3464 -0.6448 0.2746 -179.6487 179.2067 -0.7165 179.8861 -0.1162 -0.1228 179.8749 179.8315 -0.1662 -0.2459 179.7564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8626 LenP2D= 28992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.57D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00580 0.00670 0.00800 0.01096 0.01713 0.01776 0.01998 0.02057 0.02073 0.02115 0.02116 0.02127 0.02136 0.02139 0.02140 0.02865 0.02982 0.03153 0.03561 0.03935 0.04150 0.04667 0.05179 0.05343 0.05385 0.05473 0.05883 0.06392 0.06617 0.06649 0.06835 0.07294 0.07743 0.07868 0.09407 0.10820 0.12177 0.13419 0.15669 0.15946 0.16000 0.16002 0.16274 0.19791 0.21294 0.22020 0.22688 0.23576 0.23917 0.24943 0.24994 0.25000 0.25137 0.25341 0.25609 0.25681 0.27145 0.28727 0.29319 0.30194 0.30502 0.31776 0.32502 0.32585 0.33311 0.33336 0.33681 0.33744 0.34342 0.34370 0.34403 0.34503 0.34646 0.34794 0.35247 0.38121 0.39963 0.41763 0.43683 0.44794 0.45036 0.46086 0.48349 0.51286 0.87254 1.03286 RFO step: Lambda=-1.39941167D-07. 1 2 3 0.00158103 0.00000140 0.00000000 0.00000086 0.00000022 0.00000022 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 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.66075 2.82703 2.82636 2.36649 2.36608 2.71472 2.71586 2.72719 2.94058 2.97178 2.87814 2.08211 2.97254 2.87902 2.08187 2.93442 2.07220 2.93437 2.07243 2.97349 2.08189 2.08421 2.08476 2.08194 2.67945 2.67974 2.66411 2.06227 2.66389 2.06247 2.65452 2.06608 2.65468 2.06611 1.66619 1.95306 2.16473 2.16538 1.78206 1.84491 1.98256 2.02649 1.91276 1.91344 1.78086 1.84511 1.98470 2.03061 1.91254 1.90894 1.75297 1.78944 1.90535 1.94235 2.00479 2.03294 1.75407 1.78750 1.90532 1.94432 2.00381 2.03277 1.77819 1.91628 1.96763 1.94022 1.97814 1.88262 1.77876 1.96945 1.91515 1.97765 1.94037 1.88178 2.18141 2.21061 1.89112 2.18095 2.21191 1.89032 2.09215 2.09223 2.09881 2.09418 2.09907 2.08981 2.09469 2.10008 2.08820 2.06886 2.11639 2.09794 2.06835 2.11718 2.09765 2.07110 2.07063 2.14145 1.02482 -0.97844 3.13862 -1.02430 0.98083 -3.13754 -3.13084 0.02039 0.01363 -3.11832 3.12263 -0.02216 -0.02185 3.11655 -0.63562 2.50725 2.50920 -0.63111 0.00148 -2.12955 2.05922 2.12834 -0.00268 -2.09710 -2.05623 2.09592 0.00151 -0.62935 1.25505 -2.67068 -2.62635 -0.74195 1.61550 1.47758 -2.92121 -0.56375 3.14130 -0.01014 -1.18088 1.95087 0.99803 -2.15341 0.62711 -1.25626 2.66865 2.62548 0.74210 -1.61617 -1.48156 2.91825 0.55998 -3.13026 0.01460 1.19116 -1.94717 -0.98683 2.15803 0.60362 -1.45408 2.72965 -1.25697 2.96851 0.86906 2.68244 0.62474 -1.47471 -0.61112 -2.73784 1.44656 1.25047 -0.87624 -2.97503 -2.68848 1.46799 -0.63079 0.00440 2.12546 -2.03512 2.04485 -2.11728 0.00534 -2.11437 0.00668 2.12930 3.13756 0.01311 -0.00532 -3.12977 3.13915 0.01979 -0.00115 -3.12051 0.00683 -3.13684 3.13137 -0.01230 0.00585 -3.13578 3.12536 -0.01626 3.13852 -0.00204 -0.00102 -3.14157 3.13831 -0.00432 -0.00325 3.13731 0.00002 0.00001 0.00000 0.00015 0.00012 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00004 -0.00007 -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 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00012 0.00003 0.00007 -0.00001 0.00006 0.00007 -0.00002 0.00007 0.00000 0.00006 0.00000 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00014 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00012 0.00008 0.00006 0.00000 -0.00001 0.00003 -0.00013 0.00007 0.00005 -0.00002 0.00005 0.00006 0.00003 0.00005 -0.00007 -0.00008 0.00004 0.00006 0.00004 0.00004 -0.00008 -0.00008 -0.00003 0.00007 0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00003 0.00000 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-0.00003 0.00005 0.00006 -0.00001 0.00000 0.00004 0.00006 0.00001 0.00012 0.00010 0.00003 0.00005 -0.00008 0.00003 -0.00021 0.00006 0.00001 -0.00010 0.00006 0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00019 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00006 0.00004 0.00002 0.00004 0.00020 0.00017 -0.00016 -0.00001 0.00007 0.00006 -0.00001 0.00009 -0.00007 -0.00012 0.00009 0.00004 0.00000 0.00009 -0.00005 -0.00015 -0.00004 -0.00007 0.00021 -0.00015 0.00012 -0.00007 -0.00003 -0.00018 0.00022 -0.00008 0.00008 -0.00002 0.00004 -0.00006 -0.00028 0.00014 0.00005 0.00010 0.00005 -0.00023 -0.00015 0.00012 0.00009 0.00010 -0.00002 0.00015 -0.00013 -0.00003 0.00016 -0.00012 -0.00008 0.00015 -0.00007 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00010 0.00006 -0.00016 0.00014 0.00003 -0.00017 0.00011 0.00011 -0.00022 -0.00012 0.00008 0.00010 0.00024 0.00009 0.00007 -0.00015 -0.00019 -0.00017 -0.00021 0.00047 0.00029 0.00049 0.00031 -0.00160 -0.00172 -0.00162 -0.00174 0.00015 -0.00001 0.00015 0.00031 0.00015 0.00031 0.00019 0.00004 0.00020 0.00002 -0.00012 -0.00026 -0.00013 -0.00028 -0.00042 0.00002 -0.00013 -0.00027 -0.00003 0.00001 0.00014 0.00018 0.00002 0.00006 -0.00027 -0.00003 0.00001 -0.00013 0.00011 0.00015 -0.00030 -0.00006 -0.00002 -0.00046 -0.00027 -0.00064 -0.00045 -0.00052 -0.00033 -0.00031 -0.00047 -0.00037 -0.00018 -0.00033 -0.00024 -0.00013 -0.00029 -0.00019 -0.00018 -0.00024 -0.00011 -0.00032 -0.00038 -0.00025 -0.00032 -0.00038 -0.00025 0.00028 0.00010 0.00039 0.00030 0.00012 0.00041 0.00057 0.00039 0.00068 -0.00024 -0.00007 -0.00012 0.00005 0.00002 0.00005 -0.00010 -0.00007 0.00023 0.00014 0.00006 -0.00003 0.00020 0.00009 0.00017 0.00007 -0.00013 -0.00013 -0.00004 -0.00004 -0.00009 -0.00009 0.00002 0.00002 0.00007 0.00009 0.00003 0.00013 0.00009 0.00003 0.00007 -0.00003 -0.00009 -0.00017 0.00013 -0.00001 -0.00004 0.00012 0.00001 0.00005 0.00003 0.00001 0.00003 0.00016 0.00000 0.00004 0.00003 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00009 0.00007 0.00005 0.00008 0.00006 0.00016 -0.00017 0.00000 0.00004 0.00006 -0.00013 0.00017 -0.00001 -0.00012 0.00008 0.00006 -0.00013 0.00016 0.00001 -0.00017 0.00001 -0.00002 0.00024 -0.00010 0.00006 -0.00015 0.00002 -0.00011 0.00026 -0.00004 0.00000 -0.00010 0.00000 0.00002 -0.00027 0.00013 0.00001 0.00010 0.00001 -0.00019 -0.00013 0.00011 0.00007 0.00011 -0.00004 0.00018 -0.00014 -0.00007 0.00021 -0.00014 -0.00011 0.00018 -0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00013 0.00008 -0.00020 0.00017 0.00005 -0.00022 0.00013 0.00013 -0.00025 -0.00007 0.00004 0.00010 0.00022 0.00015 0.00010 -0.00017 -0.00029 -0.00008 -0.00020 0.00055 0.00039 0.00046 0.00030 -0.00257 -0.00268 -0.00248 -0.00258 0.00017 -0.00007 0.00016 0.00040 0.00016 0.00039 0.00022 -0.00002 0.00021 -0.00006 -0.00010 -0.00038 -0.00023 -0.00028 -0.00055 -0.00019 -0.00024 -0.00052 -0.00005 0.00007 0.00012 0.00024 0.00013 0.00025 -0.00022 -0.00009 0.00011 -0.00002 0.00011 0.00031 -0.00011 0.00002 0.00021 -0.00049 -0.00033 -0.00071 -0.00055 -0.00070 -0.00054 -0.00025 -0.00041 -0.00037 -0.00022 -0.00038 -0.00035 -0.00004 -0.00020 -0.00017 -0.00026 -0.00030 -0.00023 -0.00031 -0.00035 -0.00027 -0.00046 -0.00050 -0.00042 0.00029 0.00013 0.00041 0.00037 0.00021 0.00049 0.00061 0.00045 0.00072 -0.00018 -0.00010 -0.00008 0.00001 0.00005 -0.00005 -0.00006 -0.00016 0.00016 0.00012 0.00007 0.00004 0.00011 0.00006 0.00021 0.00016 -0.00010 -0.00010 -0.00007 -0.00007 -0.00004 -0.00003 0.00001 0.00002 2.66081 2.82712 2.82639 2.36662 2.36616 2.71475 2.71593 2.72717 2.94049 2.97160 2.87827 2.08211 2.97250 2.87914 2.08189 2.93447 2.07223 2.93438 2.07246 2.97365 2.08189 2.08425 2.08478 2.08195 2.67949 2.67973 2.66411 2.06225 2.66392 2.06244 2.65461 2.06615 2.65473 2.06618 1.66624 1.95322 2.16457 2.16539 1.78209 1.84497 1.98242 2.02665 1.91275 1.91332 1.78094 1.84517 1.98458 2.03077 1.91255 1.90877 1.75298 1.78942 1.90559 1.94225 2.00485 2.03278 1.75409 1.78739 1.90558 1.94428 2.00381 2.03267 1.77819 1.91630 1.96737 1.94035 1.97815 1.88273 1.77877 1.96926 1.91502 1.97776 1.94044 1.88189 2.18136 2.21079 1.89099 2.18088 2.21212 1.89017 2.09205 2.09240 2.09873 2.09421 2.09910 2.08975 2.09468 2.10008 2.08821 2.06899 2.11646 2.09773 2.06853 2.11722 2.09743 2.07123 2.07075 2.14120 1.02475 -0.97840 3.13872 -1.02408 0.98097 -3.13744 -3.13101 0.02010 0.01355 -3.11852 3.12318 -0.02177 -0.02139 3.11685 -0.63820 2.50457 2.50672 -0.63369 0.00165 -2.12962 2.05939 2.12874 -0.00253 -2.09671 -2.05601 2.09590 0.00172 -0.62941 1.25495 -2.67106 -2.62658 -0.74223 1.61495 1.47739 -2.92144 -0.56426 3.14124 -0.01008 -1.18076 1.95111 0.99816 -2.15316 0.62689 -1.25635 2.66876 2.62546 0.74222 -1.61586 -1.48167 2.91827 0.56019 -3.13075 0.01427 1.19045 -1.94771 -0.98753 2.15749 0.60337 -1.45449 2.72928 -1.25719 2.96813 0.86871 2.68240 0.62454 -1.47488 -0.61138 -2.73814 1.44633 1.25017 -0.87659 -2.97530 -2.68893 1.46750 -0.63122 0.00469 2.12558 -2.03471 2.04523 -2.11707 0.00582 -2.11376 0.00713 2.13002 3.13738 0.01301 -0.00539 -3.12976 3.13920 0.01974 -0.00121 -3.12067 0.00699 -3.13672 3.13145 -0.01226 0.00596 -3.13571 3.12557 -0.01610 3.13842 -0.00214 -0.00108 3.14154 3.13827 -0.00435 -0.00324 3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000019 0.007762 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.238537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 8 9 12 13 12 13 14 7 8 12 20 9 13 21 10 22 11 23 11 24 25 26 27 15 16 17 28 18 29 19 30 19 31 1.408 1.496 1.4956 1.2523 1.2521 1.4366 1.4372 1.4432 1.5561 1.5726 1.523 1.1018 1.573 1.5235 1.1017 1.5528 1.0966 1.5528 1.0967 1.5735 1.1017 1.1029 1.1032 1.1017 1.4179 1.4181 1.4098 1.0913 1.4097 1.0914 1.4047 1.0933 1.4048 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 24 9 9 9 10 10 26 3 3 5 4 4 5 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 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 16 16 16 17 17 17 18 18 18 19 19 19 9 13 14 14 8 12 20 12 20 20 9 13 21 13 21 21 6 10 22 10 22 22 7 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 6 6 5 7 7 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 95.4654 111.9022 124.0302 124.0674 102.1043 105.7058 113.5921 116.1091 109.5932 109.632 102.036 105.7167 113.7151 116.3457 109.5804 109.374 100.4378 102.5272 109.1685 111.2884 114.8659 116.4787 100.5008 102.4162 109.1667 111.4012 114.81 116.469 101.8829 109.7949 112.7372 111.1663 113.3393 107.8664 101.9154 112.841 109.7299 113.3108 111.1751 107.818 124.9855 126.6585 108.3534 124.9594 126.7331 108.3072 119.8714 119.8758 120.2527 119.9876 120.2677 119.7374 120.0168 120.3257 119.6453 118.537 121.2599 120.203 118.508 121.3054 120.1866 118.6655 118.6383 122.6962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 2 2 2 6 6 6 22 22 22 2 2 2 7 7 7 23 23 23 8 8 8 24 24 24 25 25 25 5 5 16 16 5 5 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 2 2 2 2 2 2 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 22 7 11 23 3 6 3 6 4 7 4 7 15 16 15 16 9 13 21 9 13 21 9 13 21 2 10 22 2 10 22 2 10 22 3 5 3 5 3 5 2 11 23 2 11 23 2 11 23 4 5 4 5 4 5 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 58.7179 -56.0603 179.8295 -58.6882 56.1973 -179.7678 -179.3841 1.1682 0.7811 -178.6666 178.9133 -1.2697 -1.2519 178.5651 -36.4185 143.655 143.7665 -36.16 0.0849 -122.014 117.9848 121.9451 -0.1538 -120.155 -117.8135 120.0876 0.0864 -36.0589 71.909 -153.0186 -150.4787 -42.5107 92.5616 84.6593 -167.3727 -32.3004 179.983 -0.5811 -67.6593 111.7766 57.1829 -123.3812 35.9308 -71.9786 152.9022 150.4287 42.5193 -92.5998 -84.887 167.2036 32.0845 -179.3504 0.8367 68.2484 -111.5645 -56.5412 123.6459 34.5848 -83.3127 156.3976 -72.0192 170.0833 49.7936 153.6924 35.7949 -84.4948 -35.0148 -156.8666 82.8817 71.6468 -50.205 -170.4567 -154.0383 84.1099 -36.1418 0.252 121.7796 -116.6036 117.1615 -121.3109 0.3058 -121.1446 0.383 121.9997 179.7691 0.7512 -0.3047 -179.3226 179.8603 1.134 -0.0659 -178.7922 0.3913 -179.7279 179.4144 -0.7048 0.335 -179.6669 179.07 -0.9319 179.824 -0.1168 -0.0582 180.0011 179.8117 -0.2475 -0.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.13691 0.02416 1.17449 0.81396 0.74934 0.56690 0.80381 0.84488 0.88777 0.11710 0.12042 0.03921 1.17427 0.81420 0.72580 0.62901 0.93475 0.85067 0.88864 0.22412 0.08723 0.14356 1.17427 0.81419 0.72576 0.62925 0.93318 0.86974 0.87079 0.22197 0.11120 0.12110 1.17452 0.81387 0.79399 0.27351 0.90965 0.84772 0.74031 0.08889 0.09412 0.15567 1.17452 0.81388 0.79408 0.27131 0.90874 0.85403 0.73507 0.08880 0.08874 0.15300 1.17432 0.81411 0.75977 0.30346 0.79412 0.95137 0.84957 -0.11095 -0.17488 0.15194 1.17434 0.81406 0.75347 0.54184 0.91974 0.93200 0.77989 0.02014 0.14100 0.22353 1.17434 0.81406 0.75340 0.54160 0.93102 0.92912 0.77214 0.04541 0.13418 0.20586 1.17431 0.81412 0.74881 0.54850 0.93071 0.91393 0.80452 0.10640 0.13778 0.23061 1.17431 0.81412 0.74862 0.54940 0.92341 0.91660 0.80918 0.09269 0.14337 0.24208 1.17444 0.81398 0.78586 0.27115 0.70817 0.97003 0.84874 0.02204 -0.08876 0.15329 0.50730 0.20105 0.50710 0.19921 0.51926 0.21345 0.51923 0.21401 0.51392 0.23845 0.51506 0.24458 0.51578 0.24922 0.51389 0.23806 0.50831 0.20939 0.50801 0.20665 0.51114 0.22852 0.51123 0.22870 -1.8941 -0.0129 0.2765 1.9142 -120.2229 -112.1821 -104.3375 1.0829 -2.0095 -5.4700 -7.9754 0.0654 7.9100 1.0829 -2.0095 -5.4700 7.1695 -1.5699 -11.9693 11.0050 5.0883 -4.7916 -12.4012 2.7752 3.9500 -8.8409 -5947.1995 -1063.4055 -492.8607 33.7169 -66.1422 -6.8683 -20.3590 19.1111 18.4245 -863.8812 -913.2294 -245.4238 -14.9438 10.2651 -5.2909 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 0 249.15310319999986 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.795910 0.000000 6.443562 4.598650 0.000000 6.445661 4.606052 4.719302 0.000000 5.640733 4.282642 2.386412 2.386484 0.000000 7.948995 2.358708 2.483021 3.676083 2.400266 0.000000 7.949881 2.359835 3.675535 2.484057 2.400433 1.556088 0.000000 8.868105 1.495998 3.271540 4.605273 3.520963 1.572597 2.433257 0.000000 8.871259 1.495644 4.599905 3.281626 3.522437 2.432401 1.573002 2.213861 0.000000 8.299599 2.378451 3.568831 4.500031 3.505596 2.580216 3.017602 1.552828 2.428176 0.000000 8.306531 2.376309 4.493939 3.585780 3.510937 3.019381 2.582264 2.427639 1.552801 1.573504 0.000000 6.553544 3.722415 1.252294 3.578156 1.436569 1.523045 2.454420 2.626945 3.489517 2.987260 3.563306 0.000000 6.554989 3.725321 3.578637 1.252074 1.437172 2.454968 1.523512 3.491314 2.631060 3.562659 2.995466 2.381067 0.000000 4.197565 5.669517 2.967148 2.967955 1.443168 3.794210 3.794661 4.826017 4.828185 4.551301 4.557510 2.543015 2.543985 0.000000 3.701728 6.625600 2.943645 4.243751 2.476187 4.489779 4.821766 5.605919 5.986908 5.486833 5.770230 3.048822 3.744209 1.417904 0.000000 3.701222 6.321485 4.248590 2.951383 2.476372 4.811142 4.479072 5.646434 5.245309 5.063366 4.751433 3.743074 3.048784 1.418055 2.459134 0.000000 2.419343 7.962133 4.206868 5.205361 3.766466 5.882601 6.141262 6.933252 7.247077 6.658500 6.896440 4.427686 4.935199 2.448701 1.409785 2.836980 0.000000 2.419077 7.711398 5.208685 4.213295 3.766742 6.132703 5.874812 6.968157 6.646531 6.316470 6.069640 4.933961 4.428304 2.449092 2.837613 1.409669 2.465482 0.000000 1.408007 8.403970 5.159294 5.161103 4.232726 6.549272 6.550052 7.493286 7.496206 6.985682 6.992491 5.175339 5.176671 2.789558 2.419262 2.418872 1.404711 1.404798 0.000000 8.565784 2.802777 2.816117 4.406143 3.161460 1.101807 2.237802 2.202073 3.200280 3.518702 4.028140 2.158994 3.234486 4.489070 4.952994 5.636766 6.361234 6.908424 7.182797 0.000000 8.565537 2.805930 4.409421 2.809842 3.160804 2.239210 1.101680 3.203300 2.202171 4.027757 3.519719 3.235425 2.156007 4.488469 5.419088 5.188634 6.732303 6.546118 7.182443 2.440139 0.000000 9.542951 2.125497 3.508593 5.649062 4.350332 2.264015 3.401810 1.096563 3.219886 2.265423 3.411855 3.208315 4.491185 5.597117 6.187696 6.524912 7.509682 7.792963 8.191609 2.469156 4.026571 0.000000 9.548199 2.125257 5.644573 3.519388 4.352211 3.400444 2.263797 3.220065 1.096684 3.413542 2.265380 4.489635 3.212239 5.600308 6.822176 5.865336 8.044375 7.248389 8.196355 4.022100 2.467570 4.140125 0.000000 9.119188 2.814073 4.384453 5.527291 4.583506 3.528229 4.017997 2.187166 3.168881 1.101691 2.222948 3.986002 4.644702 5.554876 6.438646 5.997271 7.554351 7.184818 7.854294 4.341373 4.964567 2.493761 4.007173 0.000000 7.390913 3.346114 2.930492 4.492915 3.076096 2.785720 3.399542 2.225217 3.218578 1.102918 2.251094 2.587717 3.539371 3.868215 4.689276 4.403355 5.775688 5.549509 6.115180 3.752500 4.475856 2.810289 4.244229 1.782054 0.000000 7.404547 3.346723 4.496646 2.953417 3.090697 3.408731 2.792963 3.222597 2.226698 2.250962 1.103205 3.549290 2.602988 3.883361 5.195059 3.827133 6.197589 5.104790 6.129307 4.484145 3.757345 4.247194 2.809401 2.993591 2.447021 0.000000 9.132042 2.807040 5.518905 4.407246 4.590454 4.017086 3.529790 3.164214 2.186327 2.223080 1.101718 4.644305 3.996505 5.564433 6.803212 5.602606 7.871594 6.860284 7.866450 4.961109 4.341608 3.999920 2.494002 2.369266 2.997327 1.781759 0.000000 4.584273 6.493048 2.411893 4.734583 2.704481 4.208700 4.816847 5.392254 6.074623 5.528101 6.014209 2.788133 4.020207 2.182034 1.091305 3.448631 2.169036 3.928880 3.411040 4.459605 5.337061 5.820820 6.964800 6.461075 4.777110 5.620740 7.085872 0.000000 4.583026 5.939043 4.745665 2.424212 2.705821 4.800384 4.188538 5.477529 4.711341 4.777224 4.160517 4.021243 2.786464 2.182876 3.449047 1.091410 3.928290 2.168028 3.410224 5.720006 4.907381 6.451798 5.198657 5.679838 4.289538 3.136939 4.898023 4.352631 0.000000 2.646135 8.775223 4.695177 6.210975 4.659721 6.599867 7.001916 7.672169 8.165161 7.485165 7.851538 5.122590 5.881913 3.448308 2.186898 3.930081 1.093322 3.447906 2.171125 6.957044 7.546884 8.143501 8.995043 8.348587 6.572083 7.209218 8.843040 2.518509 5.021372 0.000000 2.645397 8.372873 6.216906 4.704346 4.660306 6.989367 6.587470 7.728743 7.211133 6.945897 6.542629 5.880970 5.122964 3.448928 3.930716 2.187285 3.447789 1.093338 2.171041 7.821544 7.252524 8.600259 7.713739 7.755664 6.221863 5.500951 7.212047 5.021978 2.517698 4.336793 0.000000 0.9639140 0.2159448 0.1995778 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8620 LenP2D= 28888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -919.490314188424 -919.294906060648 0.195408127775 -919.736055122361 -0.441149061713 -919.809096767259 -0.073041644898 -919.822649762644 -0.013552995385 -919.827178994573 -0.004529231929 -919.827493627254 -0.000314632682 -919.827505636147 -0.000012008892 -919.827754952443 -0.000249316296 -919.827754423952 0.000000528491 -919.827755524440 -0.000001100489 -919.827755597669 -0.000000073228 -919.827755667114 -0.000000069446 -919.827755670177 -0.000000003062 -919.827755670325 -0.000000000148 -919.827755670339 -0.000000000014 -919.827755670350 -0.000000000010 -919.827755670 17 9.164085608200e+02 -5.039187618450e+03 1.758903563658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.45208056e-01 -5.08166668e-03 1.08785859e-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 9 8 8 8 7 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 0.057605651 -0.001672312 0.010627518 -0.027881953 0.000730598 -0.003696326 0.021966188 0.069977515 0.017330095 0.021248591 -0.072119515 -0.005168017 0.000290236 -0.000325178 0.001477229 -0.000601989 0.001157818 -0.006969741 -0.000549717 0.001142384 -0.006443521 0.002826195 0.001235955 0.000771930 0.002882655 -0.001338656 0.000268361 0.001420940 0.009982026 0.008888330 0.000667085 -0.011989379 0.005114974 -0.019023776 -0.067593474 -0.019801793 -0.018117815 0.070739581 0.000681951 -0.015278461 0.000517578 -0.001941097 -0.005702277 0.009591755 -0.005483826 -0.007463064 -0.009620732 0.003414031 0.001609114 0.002883825 -0.000717345 0.001199635 -0.002852630 0.000981629 -0.036301230 0.000951875 -0.006662636 0.001873388 -0.001745339 0.005122316 0.001973253 0.000025933 0.005390276 0.002058453 0.003040294 0.001039643 0.001982813 -0.003281341 0.000081387 -0.001215904 0.000169780 -0.001796969 0.002189982 0.001515195 -0.001025929 0.002424818 -0.001328061 -0.001208826 -0.001108389 0.000342737 -0.001785498 0.001150454 -0.002944098 0.000919878 0.001590349 0.003020585 -0.000562264 0.003177250 0.000465918 0.000309669 0.003107523 -0.000680637 0.000844569 0.072119515 0.017600784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.842450661636 -919.842472770193 -0.000022108557 -919.842472576052 0.000000194141 -919.842472912052 -0.000000336000 -919.842472945462 -0.000000033411 -919.842472954695 -0.000000009232 -919.842472955435 -0.000000000740 -919.842472955461 -0.000000000026 -919.842472955456 0.000000000005 -919.842472955 9 9.155640669437e+02 -5.012521428241e+03 1.746036197742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13099 0.86132 1.02609 0.91679 1.10607 1.42170 1.38833 0.35069 0.49993 0.49983 1.13254 0.85918 0.95818 0.93048 1.09454 0.94426 1.32775 0.34791 0.18113 0.47450 1.13253 0.85912 0.97798 0.85652 1.28777 1.07975 1.00648 0.39362 0.24173 0.35031 1.13253 0.85912 0.97805 0.85672 1.28453 1.06797 1.02124 0.39270 0.23410 0.35799 1.15927 0.83086 0.82660 0.75709 0.97875 0.98699 1.10140 0.14178 0.09485 0.43472 1.17428 0.81398 0.72347 0.62664 0.86502 0.87799 0.90378 0.04177 0.09081 0.15754 1.17428 0.81398 0.72303 0.63271 0.86443 0.85497 0.92702 0.04444 0.04021 0.20616 1.17453 0.81395 0.74837 0.57636 0.78732 0.86793 0.86340 0.10753 0.14318 0.02932 1.17453 0.81395 0.74816 0.57935 0.78874 0.84501 0.88479 0.10945 0.12783 0.04291 1.17429 0.81421 0.72560 0.63394 0.93206 0.84274 0.88777 0.21858 0.09065 0.14071 1.17429 0.81421 0.72565 0.63348 0.92929 0.86635 0.86589 0.21433 0.11905 0.11480 1.17459 0.81390 0.79420 0.29494 0.89972 0.83539 0.72985 0.10218 0.08602 0.16679 1.17459 0.81391 0.79434 0.29135 0.89999 0.84009 0.72475 0.10563 0.08137 0.16427 1.17433 0.81413 0.75929 0.31346 0.79269 0.93982 0.85376 -0.12908 -0.13633 0.11525 1.17437 0.81407 0.75513 0.54652 0.90918 0.91317 0.79380 0.02967 0.15024 0.22208 1.17437 0.81407 0.75522 0.54311 0.92425 0.90860 0.78364 0.06885 0.13813 0.19857 1.17434 0.81414 0.75022 0.55255 0.92515 0.89980 0.80891 0.09778 0.13713 0.20994 1.17434 0.81414 0.75003 0.55319 0.91235 0.90389 0.81767 0.07377 0.14565 0.22859 1.17454 0.81399 0.78303 0.32564 0.68405 0.94742 0.85093 0.01687 -0.06212 0.13600 0.51042 0.19353 0.51022 0.19162 0.51798 0.21932 0.51793 0.21961 0.51416 0.24049 0.51328 0.24631 0.51391 0.25647 0.51413 0.23969 0.51036 0.21306 0.51108 0.21499 0.50885 0.23045 0.50890 0.23076 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 F O O O N 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 -0.201723 -0.250472 -0.185810 -0.184954 -0.312307 -0.275292 -0.281247 -0.111903 -0.114726 -0.460558 -0.457347 0.102424 0.109701 0.502682 -0.308241 -0.308794 -0.369952 -0.373619 0.329657 0.296044 0.298157 0.262708 0.262466 0.245347 0.240411 0.229614 0.246178 0.276578 0.273935 0.260697 0.260344 0.00000 -7.95264899e-01 -1.42142692e-02 1.54967184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0214 -0.0361 0.3939 2.0597 -122.3246 -113.6813 -104.4324 1.5624 -2.4108 -7.5213 -8.8452 -0.2019 9.0471 1.5624 -2.4108 -7.5213 -2.1880 -6.7378 -9.5645 9.2989 7.1745 -9.5519 -10.6777 3.7252 6.7222 -12.0039 -6089.9909 -1067.6480 -543.1937 42.5876 -94.0082 -8.5159 -24.7572 9.9758 17.9952 -872.8428 -920.3487 -251.2404 -22.5975 4.8427 -8.6323 0 -919.842473 8.124E-9 3.612E-5 -6.5761634,-0.1501003,6.7262638,1.1616042,-1.7924014,-5.5919369 C01 [X(C14H12F1N1O3)] -0.7952649 -0.0142143 0.1549672 @ 0.000021418 -0.000004832 -0.000004223 0.000003454 -0.000009515 0.000018428 0.000058052 0.000131291 0.000042103 0.000046892 -0.000111784 -0.000010199 0.000019740 0.000000782 -0.000010163 -0.000032813 -0.000052336 0.000049369 -0.000025991 0.000047059 0.000055413 -0.000002570 0.000031992 -0.000066398 -0.000028024 -0.000009179 -0.000045965 -0.000012180 0.000012592 0.000052199 0.000010192 -0.000017748 0.000028758 -0.000037028 -0.000058811 -0.000022858 -0.000043343 0.000051915 -0.000030328 -0.000069200 -0.000026629 -0.000001239 0.000008083 0.000016495 -0.000030567 -0.000001279 -0.000017992 0.000018859 -0.000091821 -0.000005845 -0.000014245 -0.000069100 0.000039726 -0.000039331 0.000128374 -0.000024133 0.000028398 0.000004561 0.000000481 0.000002911 0.000006654 0.000004432 -0.000005717 0.000013799 0.000015314 0.000025513 0.000013147 -0.000017113 0.000009110 0.000001936 0.000006930 -0.000002837 0.000013659 0.000013868 -0.000019114 0.000005586 -0.000010160 -0.000019014 -0.000011482 -0.000001786 -0.000009564 0.000012526 -0.000006917 0.000002724 0.000009981 0.000011105 -0.000002412 0.000024452 0.000005679 -0.000001404 0.000022324 -0.000014880 0.000001793 249.15310319999986 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000207734 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.15310319999986 0 1 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23381.inp" -scrdir="/scratch/" chk=000207734-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207734 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 19 16 16 16 14 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 18.9984033 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 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 0 0 0 2 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 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| 0.000308 0.000067 0.025971 0.008222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1431.0787355074 214 504 214 68 68 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 31 31 31 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 0 249.15310319999986 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.795910 0.000000 6.443562 4.598650 0.000000 6.445661 4.606052 4.719302 0.000000 5.640733 4.282642 2.386411 2.386484 0.000000 7.948994 2.358708 2.483021 3.676084 2.400266 0.000000 7.949881 2.359835 3.675535 2.484058 2.400434 1.556088 0.000000 8.868105 1.495998 3.271541 4.605273 3.520963 1.572597 2.433257 0.000000 8.871258 1.495645 4.599905 3.281625 3.522438 2.432401 1.573002 2.213861 0.000000 8.299599 2.378451 3.568831 4.500031 3.505597 2.580216 3.017602 1.552828 2.428175 0.000000 8.306531 2.376309 4.493938 3.585780 3.510938 3.019381 2.582264 2.427638 1.552800 1.573503 0.000000 6.553544 3.722415 1.252295 3.578156 1.436569 1.523044 2.454420 2.626944 3.489516 2.987259 3.563306 0.000000 6.554989 3.725322 3.578637 1.252074 1.437172 2.454968 1.523512 3.491314 2.631060 3.562659 2.995467 2.381068 0.000000 4.197565 5.669517 2.967148 2.967955 1.443168 3.794210 3.794661 4.826018 4.828185 4.551302 4.557510 2.543015 2.543985 0.000000 3.701727 6.625599 2.943645 4.243751 2.476186 4.489779 4.821766 5.605919 5.986907 5.486833 5.770230 3.048822 3.744209 1.417904 0.000000 3.701222 6.321485 4.248589 2.951382 2.476372 4.811142 4.479072 5.646434 5.245309 5.063366 4.751433 3.743074 3.048784 1.418054 2.459133 0.000000 2.419343 7.962133 4.206868 5.205361 3.766466 5.882600 6.141262 6.933252 7.247077 6.658499 6.896440 4.427686 4.935199 2.448701 1.409785 2.836979 0.000000 2.419077 7.711399 5.208685 4.213295 3.766742 6.132703 5.874812 6.968157 6.646530 6.316470 6.069640 4.933962 4.428304 2.449092 2.837612 1.409669 2.465482 0.000000 1.408007 8.403970 5.159294 5.161103 4.232726 6.549272 6.550052 7.493286 7.496206 6.985683 6.992491 5.175340 5.176671 2.789558 2.419262 2.418872 1.404711 1.404798 0.000000 8.565784 2.802776 2.816117 4.406144 3.161460 1.101807 2.237802 2.202073 3.200280 3.518702 4.028140 2.158994 3.234487 4.489070 4.952995 5.636766 6.361234 6.908425 7.182798 0.000000 8.565537 2.805930 4.409422 2.809843 3.160805 2.239211 1.101680 3.203300 2.202171 4.027757 3.519719 3.235425 2.156007 4.488470 5.419088 5.188634 6.732303 6.546118 7.182443 2.440140 0.000000 9.542950 2.125497 3.508592 5.649062 4.350331 2.264015 3.401810 1.096563 3.219886 2.265423 3.411854 3.208314 4.491185 5.597117 6.187696 6.524912 7.509682 7.792963 8.191609 2.469156 4.026571 0.000000 9.548199 2.125256 5.644573 3.519388 4.352212 3.400443 2.263796 3.220064 1.096683 3.413542 2.265379 4.489634 3.212239 5.600307 6.822176 5.865336 8.044375 7.248389 8.196356 4.022100 2.467570 4.140124 0.000000 9.119187 2.814073 4.384452 5.527291 4.583506 3.528229 4.017996 2.187165 3.168881 1.101690 2.222948 3.986001 4.644702 5.554876 6.438646 5.997271 7.554350 7.184818 7.854294 4.341373 4.964567 2.493761 4.007172 0.000000 7.390913 3.346114 2.930492 4.492914 3.076096 2.785719 3.399541 2.225217 3.218577 1.102918 2.251093 2.587716 3.539371 3.868216 4.689276 4.403355 5.775688 5.549509 6.115181 3.752500 4.475856 2.810289 4.244228 1.782054 0.000000 7.404547 3.346723 4.496645 2.953418 3.090697 3.408730 2.792963 3.222596 2.226697 2.250961 1.103205 3.549289 2.602989 3.883361 5.195059 3.827134 6.197589 5.104790 6.129308 4.484145 3.757345 4.247193 2.809401 2.993590 2.447020 0.000000 9.132042 2.807041 5.518905 4.407246 4.590455 4.017086 3.529790 3.164214 2.186327 2.223080 1.101718 4.644304 3.996506 5.564434 6.803212 5.602607 7.871594 6.860284 7.866450 4.961109 4.341608 3.999920 2.494003 2.369266 2.997326 1.781759 0.000000 4.584273 6.493048 2.411893 4.734583 2.704480 4.208700 4.816847 5.392255 6.074623 5.528101 6.014209 2.788133 4.020207 2.182034 1.091305 3.448631 2.169036 3.928880 3.411040 4.459605 5.337061 5.820820 6.964800 6.461075 4.777111 5.620740 7.085872 0.000000 4.583027 5.939043 4.745665 2.424211 2.705821 4.800384 4.188538 5.477529 4.711340 4.777224 4.160517 4.021243 2.786464 2.182877 3.449047 1.091411 3.928291 2.168029 3.410225 5.720006 4.907381 6.451798 5.198656 5.679838 4.289538 3.136939 4.898023 4.352631 0.000000 2.646134 8.775223 4.695177 6.210974 4.659720 6.599867 7.001916 7.672169 8.165161 7.485165 7.851538 5.122591 5.881912 3.448308 2.186898 3.930081 1.093322 3.447905 2.171124 6.957044 7.546884 8.143501 8.995043 8.348587 6.572084 7.209219 8.843040 2.518509 5.021372 0.000000 2.645397 8.372874 6.216907 4.704346 4.660306 6.989367 6.587471 7.728743 7.211133 6.945898 6.542630 5.880971 5.122964 3.448928 3.930716 2.187285 3.447789 1.093338 2.171041 7.821545 7.252524 8.600259 7.713739 7.755664 6.221863 5.500952 7.212048 5.021978 2.517699 4.336792 0.000000 C14H12FNO3 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 0 249.15310319999986 AuxInfo=1/0/N:17,18,15,16,10,11,19,14,8,9,6,7,12,13,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:31FOO1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s15;s16;s1s17s18;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9639141 0.2159448 0.1995778 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= 9591 NPrTT= 49890 LenC2= 8620 LenP2D= 28888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -919.498202579383 -919.181618661219 0.316583918164 -919.646559308279 -0.464940647060 -919.832686410136 -0.186127101857 -919.837580537163 -0.004894127027 -919.841865311225 -0.004284774062 -919.842137638691 -0.000272327466 -919.842165705964 -0.000028067274 -919.842171326565 -0.000005620601 -919.842447921573 -0.000276595008 -919.842447064147 0.000000857426 -919.842448401190 -0.000001337043 -919.842448462756 -0.000000061566 -919.842448501896 -0.000000039140 -919.842448505186 -0.000000003291 -919.842448505307 -0.000000000120 -919.842448505384 -0.000000000078 -919.842448505382 0.000000000003 -919.842448505 18 9.155640144122e+02 -5.012521620082e+03 1.746036421657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 3.41D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.46D+02 2.88D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 7.49D-01 1.07D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 5.46D-04 2.32D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.27D-07 2.49D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.84D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 4.79D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.917 1.180 154.341 8.209 -4.732 104.049 353.110 2.717 354.406 27.845 -2.939 175.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.800S 2017-11-13T07:47:11.000+01:00 -24.28060 -18.78402 -18.78023 -18.78016 -14.08462 -10.04030 -10.04018 -10.00129 -9.97620 -9.97584 -9.97354 -9.94574 -9.94566 -9.93289 -9.93215 -9.93064 -9.93034 -9.91913 -9.91807 -1.10917 -1.00204 -0.98412 -0.96936 -0.90147 -0.80847 -0.77079 -0.72180 -0.70766 -0.70649 -0.69295 -0.62945 -0.60281 -0.59323 -0.56679 -0.54822 -0.53729 -0.52342 -0.50233 -0.48891 -0.46460 -0.45934 -0.44756 -0.41967 -0.41753 -0.41582 -0.41189 -0.40702 -0.39837 -0.39711 -0.38601 -0.37938 -0.37678 -0.37012 -0.35835 -0.35431 -0.34947 -0.33586 -0.32714 -0.32537 -0.31574 -0.30095 -0.29470 -0.28129 -0.25869 -0.24643 -0.23316 -0.23206 -0.22465 -0.09278 -0.07318 -0.06029 -0.02584 0.03107 0.04116 0.04857 0.06458 0.07608 0.08385 0.08805 0.09657 0.09888 0.11108 0.11975 0.12237 0.13239 0.13446 0.13901 0.13975 0.14701 0.15150 0.16689 0.17241 0.17727 0.19114 0.19323 0.21507 0.21658 0.22430 0.23302 0.23682 0.23799 0.25014 0.25979 0.26217 0.26782 0.27238 0.28497 0.29006 0.29378 0.29956 0.31923 0.32270 0.33446 0.33918 0.34444 0.34541 0.35446 0.35961 0.36521 0.36629 0.37690 0.38312 0.38501 0.39337 0.40171 0.40360 0.40993 0.41373 0.42384 0.42642 0.43561 0.44802 0.45899 0.47300 0.48687 0.49066 0.49951 0.50871 0.51275 0.52691 0.54553 0.56764 0.58113 0.58849 0.60698 0.62715 0.63350 0.64568 0.65317 0.67531 0.69123 0.70574 0.76947 0.77878 0.79444 0.80804 0.83492 0.84294 0.86502 0.88095 0.88736 0.89447 0.90763 0.91358 0.93800 0.94878 0.95700 0.96861 0.97339 0.98285 0.99391 1.01972 1.03409 1.05711 1.06731 1.08037 1.09160 1.09633 1.11562 1.13067 1.18762 1.18869 1.20857 1.23928 1.27083 1.30059 1.32779 1.39334 1.43891 1.47915 1.54410 1.66592 1.73521 1.74640 1.93122 22.24937 22.36927 22.44648 22.49069 22.50275 22.54727 22.58360 22.59014 22.59760 22.61308 22.64168 22.66456 22.67398 22.74668 31.50013 41.51152 41.53211 41.54975 52.98481 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 F O O O N 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 -0.201718 -0.250492 -0.185790 -0.184966 -0.312380 -0.275063 -0.281468 -0.112004 -0.114737 -0.460507 -0.457390 0.102386 0.109804 0.502767 -0.308224 -0.308792 -0.369961 -0.373640 0.329662 0.295977 0.298201 0.262748 0.262528 0.245338 0.240405 0.229632 0.246176 0.276573 0.273902 0.260687 0.260348 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 F O O O N C C C C C C C C C C C C C C -0.201718 -0.250492 -0.185790 -0.184966 -0.312380 0.020914 0.016732 0.150744 0.147791 0.025237 0.018417 0.102386 0.109804 0.502767 -0.031651 -0.034890 -0.109274 -0.113293 0.329662 0.00000 -7.94953523e-01 -2.32772488e-02 1.56554471e-01 2.09916889e+02 1.17972662e+00 1.54341142e+02 8.20879180e+00 -4.73181298e+00 1.04049067e+02 -10.7935 -0.0011 -0.0011 -0.0008 2.7584 7.1976 36.7467 45.3690 67.4183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7039 45.3251 67.3797 76.6393 141.4610 150.1593 186.7328 215.9543 255.5430 286.3846 318.5785 361.3729 380.6698 410.9620 413.5496 458.7057 472.1090 509.4644 520.8768 567.4740 577.6252 612.4186 626.7724 652.4184 702.4337 710.7011 727.7983 763.3658 783.6437 798.5491 801.0785 804.5969 828.0490 832.1110 843.3112 895.0250 902.1282 935.6039 947.8922 948.6570 977.7879 998.3881 999.0886 1008.0041 1023.8089 1050.5105 1059.3379 1113.3976 1116.1304 1144.1453 1159.9499 1163.3041 1174.2661 1188.0784 1197.0455 1207.2766 1213.9252 1228.3274 1255.1804 1262.6894 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