Gaussian 09 GINC-KIMIK2026 CBGUSER 000174573 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.61300959999977 0 1 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27523.inp" -scrdir="/scratch/" chk=000174573.chk nprocshared=4 mem=7GB #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 000174573 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 19 19 20 21 24 24 24 15 22 22 22 10 11 23 24 23 9 20 15 16 14 19 17 18 22 14 20 23 25 17 18 26 27 28 21 29 21 30 31 32 33 1.725 1.3661 1.3659 1.3649 1.3848 1.3611 1.3663 1.4316 1.2352 1.2389 1.3755 1.3838 1.3847 1.395 1.395 1.3949 1.3949 1.4913 1.3949 1.3949 1.4595 1.087 1.395 1.3948 1.0862 1.0877 1.0865 1.3948 1.0867 1.3948 1.0878 1.094 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 8 5 5 15 5 5 14 17 17 18 14 14 20 11 11 13 1 1 10 10 10 18 12 12 15 12 12 16 11 11 21 9 9 13 19 19 20 2 2 2 3 3 4 6 6 7 6 6 6 31 31 32 5 6 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 24 20 15 16 16 14 19 19 18 22 22 20 23 23 13 25 25 10 17 17 18 26 26 15 27 27 16 28 28 21 29 29 13 21 21 20 30 30 3 4 12 4 12 12 7 13 13 31 32 33 32 33 33 117.6958 116.6657 113.5959 120.4875 117.959 121.5534 120.0208 119.984 119.9953 120.002 120.016 119.982 120.0007 118.0032 121.9961 119.9924 119.5928 120.3737 121.7295 119.0369 119.2336 119.211 121.6093 119.1758 119.9918 119.6618 120.3465 120.0082 121.0745 118.9171 120.01 120.3057 119.6844 121.1494 118.8445 120.0061 119.9955 118.8883 121.1162 105.1011 105.5447 113.6323 105.5542 113.5967 112.6341 124.386 111.3701 124.2439 110.1624 108.1385 110.1628 108.8056 110.7048 108.8046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 24 24 23 23 23 8 8 5 5 16 16 5 5 15 15 5 5 19 19 5 5 14 14 18 18 22 22 17 17 22 22 17 17 17 18 18 18 20 20 23 23 14 14 23 23 14 14 20 20 1 1 10 10 10 10 26 26 11 11 29 29 9 9 13 13 5 5 5 5 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 10 10 11 11 23 23 24 24 24 20 20 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 22 22 22 22 22 22 14 14 14 14 20 20 20 20 23 23 23 23 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 15 16 14 19 7 13 31 32 33 13 21 1 17 1 17 18 26 18 26 13 25 13 25 21 29 21 29 15 27 15 27 16 28 16 28 2 3 4 2 3 4 11 25 11 25 9 21 9 21 6 7 6 7 12 27 12 27 12 28 12 28 20 30 20 30 19 30 19 30 119.9966 -60.0657 -44.9863 135.0015 0.0085 -179.9424 -61.18 -179.973 61.235 89.9549 -90.0051 -0.0002 179.9567 -179.9356 0.0212 -179.96 -0.6829 -0.0229 179.2541 179.9806 -2.3409 -0.0072 177.6713 -179.9772 -0.0183 0.0106 179.9695 -0.0036 179.9996 -179.9976 0.0056 0.0018 -179.8397 179.9959 0.1543 179.9982 -59.9056 60.0395 0.0042 120.1004 -119.9546 0.0066 -177.6535 -179.9691 2.3707 -179.9691 -0.0095 0.0057 179.9652 29.955 -149.996 -150.0202 30.0288 179.9503 -0.0529 -0.0077 179.989 0.0111 179.8561 -179.2837 0.5613 -0.0135 179.9981 -179.9726 0.039 179.9734 -0.0384 0.013 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72161 LenC2= 11338 LenP2D= 35706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.74D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00213 0.00222 0.01054 0.01279 0.01397 0.01851 0.01907 0.02008 0.02118 0.02132 0.02138 0.02161 0.02166 0.02183 0.02194 0.02220 0.02223 0.02243 0.02271 0.02311 0.02376 0.02461 0.02587 0.03034 0.05829 0.10248 0.10562 0.10751 0.11601 0.14286 0.14742 0.15613 0.15706 0.15783 0.15974 0.16028 0.16071 0.16092 0.19597 0.21226 0.21547 0.22048 0.22377 0.23045 0.23597 0.23894 0.24213 0.24363 0.24605 0.24771 0.24858 0.25088 0.25353 0.26112 0.26878 0.28738 0.29453 0.31374 0.33655 0.34230 0.34353 0.34425 0.34587 0.35068 0.35134 0.35194 0.35254 0.35339 0.35627 0.36697 0.38199 0.41430 0.42429 0.42879 0.43000 0.43824 0.45193 0.45951 0.46382 0.46668 0.46777 0.47118 0.47512 0.48199 0.48785 0.49906 0.50272 0.50723 0.51571 0.52658 0.86357 0.89087 RFO step: Lambda=-2.20450299D-08. 1 2 3 0.00215805 0.00000603 0.00000000 0.00000571 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.40975 2.67394 2.69395 2.67100 2.65608 2.66305 2.64507 2.80578 2.35996 2.42437 2.77466 2.67619 2.67408 2.67116 2.67673 2.67043 2.67312 2.83811 2.66798 2.69604 2.84018 2.06454 2.65470 2.65754 2.06693 2.06602 2.06639 2.64629 2.06660 2.68575 2.07006 2.08451 2.07581 2.08330 2.13350 2.01012 1.98919 2.04885 2.14056 2.08874 2.15184 2.00632 2.12266 2.10480 2.08652 2.09136 2.08646 2.07981 2.11523 2.08175 2.11962 2.08176 2.09172 2.08641 2.10506 2.09509 2.08755 2.10040 2.08196 2.10800 2.09320 2.09054 2.09801 2.09440 2.07661 2.07502 2.13146 2.05125 2.12925 2.09646 2.10212 2.12207 2.05882 1.84434 1.86843 1.96284 1.84693 1.96462 1.96755 2.15414 1.92560 2.20266 1.92332 1.82787 1.91959 1.94369 1.90598 1.94243 2.49887 -0.75092 -0.47141 2.74322 0.01439 3.11575 -1.07766 3.11333 1.02454 2.98780 -0.27345 -0.08800 3.05518 -3.12474 0.01843 -3.05275 0.07023 -0.02174 3.10124 -3.08708 0.04329 -0.02326 3.10711 3.07593 -0.05085 0.00603 -3.12075 -0.00591 3.12805 3.10126 -0.04796 0.00255 -3.11515 -3.10453 0.06097 2.61114 -1.59105 0.49667 -0.56461 1.51639 -2.67908 0.02867 -3.10194 -3.05124 0.10133 3.00662 -0.01766 -0.19794 3.06096 -0.63724 2.46273 2.56709 -0.61612 3.13853 0.00451 -0.00464 -3.13866 0.01135 3.12910 -3.11149 0.00625 0.00546 -3.11576 3.13174 0.01052 -3.01851 0.10342 0.00039 3.12232 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00001 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 -0.00015 -0.00007 0.00020 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00008 0.00004 -0.00004 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00026 0.00028 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00017 -0.00007 0.00012 -0.00012 -0.00005 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00000 0.00053 0.00050 -0.00003 -0.00003 -0.00008 -0.00007 -0.00008 -0.00006 -0.00011 -0.00001 0.00003 -0.00009 -0.00004 -0.00009 -0.00005 -0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00009 0.00008 0.00025 0.00041 0.00002 -0.00010 -0.00030 -0.00042 0.00530 0.00557 0.00534 0.00562 0.00589 0.00566 0.00008 0.00002 0.00012 0.00007 -0.00013 -0.00008 -0.00017 -0.00013 0.00043 0.00043 0.00047 0.00047 0.00014 -0.00003 0.00009 -0.00007 0.00003 0.00015 -0.00002 0.00011 0.00003 0.00004 0.00002 0.00003 0.00007 0.00006 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00009 -0.00008 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00028 0.00030 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00005 0.00014 -0.00016 -0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00027 -0.00019 0.00057 0.00059 -0.00003 0.00001 0.00022 0.00021 0.00023 0.00014 0.00008 -0.00007 0.00005 -0.00016 -0.00003 -0.00009 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00009 0.00011 0.00023 0.00043 0.00005 -0.00012 -0.00026 -0.00042 0.00552 0.00580 0.00552 0.00582 0.00610 0.00582 0.00008 0.00003 0.00009 0.00004 -0.00010 -0.00004 -0.00011 -0.00005 0.00023 0.00027 0.00024 0.00028 0.00020 0.00001 0.00008 -0.00012 0.00000 0.00017 -0.00005 0.00011 0.00004 0.00005 -0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00003 3.40975 2.67376 2.69391 2.67117 2.65608 2.66308 2.64512 2.80580 2.35995 2.42435 2.77471 2.67621 2.67405 2.67114 2.67673 2.67052 2.67303 2.83812 2.66799 2.69603 2.84014 2.06454 2.65466 2.65757 2.06693 2.06602 2.06639 2.64628 2.06660 2.68575 2.07006 2.08451 2.07581 2.08330 2.13352 2.01009 1.98920 2.04880 2.14061 2.08874 2.15190 2.00626 2.12266 2.10479 2.08624 2.09165 2.08647 2.07981 2.11521 2.08174 2.11966 2.08172 2.09171 2.08642 2.10506 2.09509 2.08758 2.10037 2.08195 2.10802 2.09318 2.09054 2.09800 2.09440 2.07661 2.07501 2.13147 2.05126 2.12924 2.09645 2.10212 2.12207 2.05883 1.84450 1.86837 1.96298 1.84677 1.96457 1.96751 2.15411 1.92561 2.20268 1.92332 1.82787 1.91958 1.94370 1.90599 1.94242 2.49860 -0.75111 -0.47084 2.74381 0.01436 3.11576 -1.07744 3.11354 1.02476 2.98794 -0.27337 -0.08807 3.05524 -3.12490 0.01840 -3.05285 0.07019 -0.02175 3.10129 -3.08711 0.04331 -0.02331 3.10710 3.07591 -0.05083 0.00602 -3.12071 -0.00599 3.12817 3.10149 -0.04754 0.00259 -3.11526 -3.10478 0.06055 2.61666 -1.58525 0.50218 -0.55879 1.52249 -2.67326 0.02875 -3.10191 -3.05115 0.10137 3.00652 -0.01770 -0.19805 3.06091 -0.63702 2.46300 2.56732 -0.61585 3.13874 0.00451 -0.00456 -3.13879 0.01136 3.12926 -3.11154 0.00636 0.00550 -3.11570 3.13173 0.01053 -3.01847 0.10345 0.00037 3.12230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.014405 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.475889e-07 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 18 19 19 20 21 24 24 24 15 22 22 22 10 11 23 24 23 9 20 15 16 14 19 17 18 22 14 20 23 25 17 18 26 27 28 21 29 21 30 31 32 33 1.8044 1.415 1.4256 1.4134 1.4055 1.4092 1.3997 1.4848 1.2488 1.2829 1.4683 1.4162 1.4151 1.4135 1.4165 1.4131 1.4146 1.5019 1.4118 1.4267 1.503 1.0925 1.4048 1.4063 1.0938 1.0933 1.0935 1.4004 1.0936 1.4212 1.0954 1.1031 1.0985 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 8 5 5 15 5 5 14 17 17 18 14 14 20 11 11 13 1 1 10 10 10 18 12 12 15 12 12 16 11 11 21 9 9 13 19 19 20 2 2 2 3 3 4 6 6 7 6 6 6 31 31 32 5 6 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 24 20 15 16 16 14 19 19 18 22 22 20 23 23 13 25 25 10 17 17 18 26 26 15 27 27 16 28 28 21 29 29 13 21 21 20 30 30 3 4 12 4 12 12 7 13 13 31 32 33 32 33 33 122.2403 115.1712 113.9723 117.3905 122.6449 119.676 123.2911 114.9536 121.6192 120.5961 119.5487 119.8259 119.5453 119.1642 121.1937 119.2755 121.4454 119.276 119.8465 119.5425 120.6109 120.0396 119.6078 120.3439 119.2876 120.7793 119.9316 119.7789 120.2069 120.0 118.9808 118.8897 122.1238 117.5278 121.9968 120.1184 120.4425 121.5859 117.9617 105.6727 107.053 112.4625 105.8213 112.5646 112.7325 123.4232 110.3287 126.2032 110.1984 104.7292 109.9845 111.3655 109.2046 111.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 24 24 23 23 23 8 8 5 5 16 16 5 5 15 15 5 5 19 19 5 5 14 14 18 18 22 22 17 17 22 22 17 17 17 18 18 18 20 20 23 23 14 14 23 23 14 14 20 20 1 1 10 10 10 10 26 26 11 11 29 29 9 9 13 5 5 5 5 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 10 10 11 11 23 23 24 24 24 20 20 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 22 22 22 22 22 22 14 14 14 14 20 20 20 20 23 23 23 23 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 15 16 14 19 7 13 31 32 33 13 21 1 17 1 17 18 26 18 26 13 25 13 25 21 29 21 29 15 27 15 27 16 28 16 28 2 3 4 2 3 4 11 25 11 25 9 21 9 21 6 7 6 7 12 27 12 27 12 28 12 28 20 30 20 30 19 30 19 143.1747 -43.0245 -27.0097 157.175 0.8245 178.5194 -61.7456 178.3804 58.7017 171.1885 -15.6677 -5.0418 175.049 -179.0346 1.0562 -174.9099 4.0238 -1.2455 177.6881 -176.8766 2.4803 -1.3326 178.0243 176.2378 -2.9134 0.3455 -178.8058 -0.3385 179.2242 177.6892 -2.7481 0.1458 -178.4847 -177.8764 3.4931 149.6071 -91.1604 28.4569 -32.3498 86.8827 -153.5 1.6427 -177.7283 -174.8229 5.806 172.2667 -1.0118 -11.3413 175.3802 -36.5114 141.1043 147.0831 -35.3011 179.8247 0.2582 -0.2657 -179.8322 0.6506 179.284 -178.2751 0.3583 0.3127 -178.5196 179.4353 0.6029 -172.9481 5.9258 0.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 350.61300959999977 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358531 0.000000 5.497444 2.168892 0.000000 5.478587 2.174486 2.174493 0.000000 3.006095 6.310559 6.319289 6.299534 0.000000 5.733824 7.102086 6.468134 7.897184 4.887759 0.000000 7.123928 9.282035 8.748632 10.068277 5.920094 2.301961 0.000000 8.449432 9.682030 9.881303 10.814093 6.127707 4.394379 3.282877 0.000000 7.719434 9.776750 9.798446 10.677186 5.526187 4.128796 2.784576 1.238943 0.000000 2.720535 4.967123 4.966563 4.947832 1.384819 4.805534 6.319061 6.731498 6.294302 0.000000 3.973457 6.917025 6.928852 7.230028 1.361109 4.060266 4.755640 4.796947 4.165103 2.349988 0.000000 3.995081 2.392374 2.391755 2.377719 4.152704 5.740967 7.817829 8.479728 8.305022 2.768111 4.927631 0.000000 5.475176 7.811464 7.583019 8.490453 3.658838 2.334561 2.384266 3.071794 2.413099 4.201971 2.416039 6.129942 0.000000 4.155009 6.856165 6.590295 7.307110 2.387137 2.691549 3.554017 4.306554 3.681258 2.858625 1.394962 4.957145 1.394946 0.000000 1.724982 4.807982 4.309643 4.290952 2.403585 5.163088 6.856572 7.787334 7.278574 1.383826 3.421585 2.416056 5.006614 3.632700 0.000000 4.012607 4.130941 4.647780 4.631160 2.373399 4.943643 6.579367 6.561809 6.378304 1.384663 2.930539 2.415981 4.479417 3.353728 2.416126 0.000000 2.693972 3.679430 2.999093 2.982282 3.670343 5.621276 7.593403 8.603221 8.230553 2.397184 4.596861 1.394949 5.922394 4.629466 1.394988 2.789935 0.000000 4.514579 2.736314 3.467616 3.454055 3.650396 5.420258 7.343880 7.511817 7.446074 2.397422 4.243796 1.394870 5.483737 4.413715 2.789747 1.394750 2.416079 0.000000 5.198661 7.918136 8.164340 8.357515 2.386708 4.891982 5.064887 4.285356 3.662710 3.515521 1.394977 6.082244 2.789664 2.416100 4.699806 3.840265 5.871429 5.208703 0.000000 6.419789 8.710277 8.726302 9.468900 4.150867 3.591279 2.953622 2.188927 1.375532 4.948908 2.789758 7.091314 1.394950 2.416129 5.953621 5.120889 6.958136 6.260253 2.415758 0.000000 6.303862 8.758241 8.984687 9.409544 3.658534 4.705080 4.325301 3.042301 2.385084 4.673659 2.416112 7.070719 2.416044 2.789953 5.827253 4.854338 6.936502 6.141653 1.394769 1.394772 0.000000 5.189007 1.366071 1.365909 1.364878 5.643978 6.680209 8.881698 9.621953 9.546651 4.259416 6.382752 1.491305 7.393172 6.305649 3.781974 3.781534 2.500235 2.499740 7.524403 8.398474 8.456502 0.000000 6.100743 8.107366 7.630504 8.870905 4.833771 1.366336 1.235232 3.354660 2.880421 5.126608 3.734751 6.598277 1.459461 2.446971 5.688160 5.359818 6.404731 6.114801 4.248548 2.496673 3.767431 7.693158 0.000000 6.696957 7.674983 6.813974 8.514810 6.241022 1.431605 2.718890 5.242217 5.089556 6.041114 5.477128 6.564044 3.662822 4.098076 6.207908 6.145364 6.467542 6.407416 6.310597 4.821094 6.037074 7.279386 2.381608 0.000000 3.547106 6.323881 5.775441 6.643211 2.623506 2.395899 3.806559 5.148308 4.567394 2.662770 2.150640 4.364569 2.158933 1.087041 3.051851 3.286241 3.912804 4.098031 3.398191 3.403464 3.876489 5.643093 2.653518 3.668674 0.000000 4.882307 4.747025 5.537258 5.516802 2.620252 5.100631 6.490912 5.949505 5.879054 2.161837 2.832212 3.394598 4.312126 3.409134 3.405851 1.086153 3.875960 2.145243 3.375577 4.686836 4.285592 4.643737 5.323322 6.369148 3.657353 0.000000 2.839482 4.041518 2.874414 2.860580 4.558084 6.214864 8.216971 9.504366 9.085835 3.387130 5.502090 2.151919 6.721458 5.445274 2.159239 3.877630 1.087710 3.399513 6.813387 7.831056 7.870676 2.701512 7.075386 6.902410 4.616561 4.963623 0.000000 5.601028 2.389221 3.718234 3.707495 4.514150 5.882400 7.792129 7.666578 7.771617 3.376771 4.954572 2.165802 6.008413 5.102795 3.876126 2.142755 3.407816 1.086519 5.755106 6.683796 6.571339 2.724965 6.592577 6.799427 4.884766 2.449639 4.305858 0.000000 5.490761 8.223597 8.631943 8.559924 2.634571 5.946067 6.134699 5.100933 4.533947 3.813967 2.157927 6.406148 3.876315 3.402924 5.019382 4.113704 6.206135 5.499259 1.086663 3.398401 2.151133 7.852541 5.335192 7.371372 4.297426 3.581130 7.155090 6.017766 0.000000 7.252142 9.611865 9.969846 10.309481 4.527490 5.679643 5.044147 3.157614 2.634783 5.593244 3.394324 8.000449 3.409288 3.877643 6.793450 5.699461 7.912841 6.995910 2.143544 2.167251 1.087838 9.380119 4.659812 6.962080 4.964092 5.012081 8.867097 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0.45217 1.13252 0.85914 0.97724 0.85723 1.09494 1.26043 1.02707 0.24337 0.39021 0.36163 1.13273 0.85880 0.99902 0.91023 1.43085 0.90158 0.95986 0.47612 0.29153 0.19768 1.16014 0.82975 0.94029 0.82258 1.12354 0.74361 0.91465 0.21759 0.14399 0.06598 1.17435 0.81386 0.77395 0.25188 0.80931 0.80814 0.95815 0.00230 0.11006 -0.19894 1.17434 0.81394 0.77339 0.27486 0.80001 0.92901 0.85110 -0.01161 -0.05383 0.09603 1.17422 0.81404 0.75561 0.38429 0.87262 0.85003 0.93699 -0.02351 0.12940 -0.19669 1.17424 0.81377 0.75591 0.42705 0.91589 0.89555 0.84472 -0.09667 -0.04422 0.14107 1.17429 0.81386 0.75136 0.56167 0.91592 0.91913 0.81604 0.15743 0.10580 0.23831 1.17429 0.81387 0.73996 0.69632 0.93539 0.87370 0.81740 0.12878 0.20979 -0.02993 1.17430 0.81400 0.75340 0.51723 0.90171 0.82664 0.92354 0.14191 0.18483 0.07907 1.17432 0.81395 0.75117 0.54092 0.88541 0.81348 0.94002 0.14558 0.16072 0.09342 1.17434 0.81401 0.75208 0.56892 0.87253 0.80525 0.95567 0.08947 0.18022 0.17427 1.17433 0.81405 0.75401 0.53616 0.90395 0.93931 0.79585 0.06800 0.19282 0.19719 1.17422 0.81367 0.77437 0.31595 0.84706 0.93659 0.86975 -0.00867 -0.00727 0.14288 1.17432 0.81407 0.75256 0.53696 0.92137 0.90036 0.81828 0.12611 0.05411 0.22081 1.17469 0.81377 0.82205 0.26234 0.86105 0.78007 0.71810 0.10528 0.09066 0.10991 1.17448 0.81381 0.80114 0.22951 0.82562 0.90600 0.76984 0.07989 0.07805 0.17494 1.17428 0.81434 0.75164 0.65942 0.99279 0.70351 0.97138 0.20132 0.05655 0.18850 0.51115 0.19533 0.51294 0.21111 0.51104 0.20333 0.51380 0.21021 0.51320 0.21255 0.51316 0.22522 0.51312 0.23889 0.51507 0.24345 0.51360 0.24122 1.6439 -1.1404 -0.2362 2.0146 -184.2354 -131.1408 -140.1536 5.8774 2.5178 9.8120 -32.3922 20.7025 11.6897 5.8774 2.5178 9.8120 51.6540 62.8041 -56.8876 -51.1204 -77.4719 3.4578 10.4798 6.8606 -25.5786 -9.1836 -10340.7047 -2050.6074 -1386.6548 291.3883 -6.0891 52.0417 147.4140 -144.1573 83.1887 -1866.8308 -1755.7331 -604.0731 83.1010 -7.0254 39.4413 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 0 350.61300959999977 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422344 0.000000 5.917215 2.263689 0.000000 5.348236 2.274420 2.264675 0.000000 2.980254 6.412956 6.395334 6.392439 0.000000 6.856308 8.262845 7.392244 8.813284 5.117369 0.000000 8.432278 9.447570 9.020676 10.368555 6.058479 2.333334 0.000000 8.888737 11.662441 11.563521 12.290443 6.328993 5.386474 4.038230 0.000000 8.181736 10.757150 10.511452 11.378378 5.671539 4.106230 2.899017 1.282923 0.000000 2.793692 5.045979 5.012959 5.048583 1.405537 5.219753 6.406680 7.390224 6.601640 0.000000 4.194475 7.241860 7.155251 7.487899 1.409224 4.186619 4.814309 4.968039 4.269002 2.464702 0.000000 4.094827 2.425222 2.435361 2.427754 4.218737 6.625910 8.040193 9.884654 8.975142 2.817267 5.167873 0.000000 6.209996 8.395584 8.043510 8.961811 3.752445 2.383219 2.456768 3.594827 2.475404 4.384038 2.437844 6.573046 0.000000 4.903660 7.208600 6.870177 7.628343 2.484089 2.794468 3.611909 4.760659 3.771163 2.986662 1.413518 5.251076 1.411832 0.000000 1.804364 4.816797 4.515265 4.203438 2.410922 6.078708 7.564640 8.591454 7.784465 1.416176 3.645653 2.431603 5.550780 4.142224 0.000000 4.110651 4.219691 4.498212 4.837582 2.474614 5.110098 6.075687 7.565343 6.731946 1.415064 3.048620 2.440216 4.452137 3.187934 2.447914 0.000000 2.780085 3.674057 3.293816 2.815595 3.707242 6.730793 8.310669 9.766066 8.893953 2.450536 4.860905 1.413129 6.544439 5.148848 1.404809 2.832266 0.000000 4.624705 2.836436 3.261784 3.693262 3.745880 5.862387 6.973847 8.872077 7.983469 2.443873 4.426147 1.414552 5.635751 4.410587 2.820357 1.406311 2.456166 0.000000 5.037640 8.449523 8.518869 8.707878 2.382551 5.031224 5.164668 4.160974 3.801718 3.670956 1.416466 6.431772 2.846783 2.470587 4.786353 4.256745 6.072232 5.661076 0.000000 6.808934 9.465269 9.284187 10.011785 4.211906 3.652982 3.061859 2.309206 1.468288 5.160266 2.806804 7.612839 1.426683 2.452586 6.361032 5.354505 7.493160 6.654549 2.449026 0.000000 6.298151 9.478748 9.482746 9.888103 3.672877 4.808938 4.439295 2.761882 2.527303 4.865463 2.426831 7.541916 2.467845 2.836119 6.033214 5.265746 7.281505 6.655677 1.400356 1.421240 0.000000 5.294131 1.414986 1.425574 1.413431 5.720388 7.665707 9.124351 11.265630 10.316535 4.318457 6.642056 1.501864 7.886171 6.617681 3.805077 3.813858 2.519094 2.523851 7.918857 8.995307 8.998828 0.000000 7.231062 8.697502 8.159220 9.416616 4.997588 1.399710 1.248836 4.152678 2.895086 5.346240 3.808640 7.088221 1.502956 2.514006 6.436520 5.176788 7.231285 6.128593 4.347354 2.552538 3.851154 8.237332 0.000000 8.089116 8.828238 7.800189 9.492306 6.520976 1.484756 2.735808 6.350899 5.085873 6.465611 5.644372 7.457623 3.754721 4.238251 7.238798 6.195831 7.703021 6.723371 6.491669 4.924578 6.182878 8.295999 2.435474 0.000000 4.717248 6.472211 5.928030 6.882282 2.768294 2.478632 3.844904 5.720293 4.636332 2.753054 2.191543 4.548515 2.166887 1.092507 3.748830 2.793786 4.542838 3.784492 3.464430 3.439874 3.928334 5.822819 2.704883 3.792601 0.000000 4.967646 4.877705 5.318590 5.803690 2.724608 4.820446 5.385662 6.843752 6.054452 2.174424 2.835106 3.434872 3.915664 2.865890 3.437156 1.093773 3.925721 2.174442 3.886576 4.733304 4.713904 4.696168 4.630119 5.909377 2.693292 0.000000 2.907388 4.018742 3.403079 2.501767 4.577000 7.555864 9.265358 10.695234 9.821147 3.439397 5.782598 2.184818 7.485539 6.093630 2.168285 3.925503 1.093290 3.449935 6.954396 8.429253 8.188253 2.738519 8.154141 8.475778 5.469956 5.018849 0.000000 5.717964 2.530011 3.342947 4.037653 4.638264 6.154362 7.057839 9.222749 8.331641 3.435190 5.135183 2.180166 6.046629 4.973371 3.913673 2.170530 3.445942 1.093485 6.317671 7.083888 7.191857 2.736042 6.367601 6.854028 4.339316 2.505626 4.353475 0.000000 4.919499 8.686331 8.902098 8.815030 2.560064 6.087081 6.243545 4.858619 4.707676 3.908502 2.167741 6.668176 3.939763 3.447342 4.875579 4.634610 6.195061 6.005757 1.093600 3.453903 2.187609 8.160895 5.440060 7.556370 4.350806 4.372229 7.009197 6.716911 0.000000 7.089002 10.452413 10.536495 10.855511 4.562937 5.753844 5.131374 2.434246 2.729406 5.823674 3.434489 8.535120 3.445752 3.930738 6.957686 6.251216 8.239469 7.649221 2.183553 2.163300 1.095431 10.001996 4.713465 7.072602 5.022662 5.672223 9.124531 8.171933 2.555667 0.000000 8.548461 8.510568 7.640443 9.422299 6.821751 2.133602 2.734336 6.683550 5.456307 6.645684 5.965823 7.402049 4.105570 4.560525 7.495185 6.140649 7.844678 6.552340 6.837843 5.282862 6.542696 8.144242 2.736993 1.103078 4.075217 5.755821 8.669365 6.507764 7.901244 7.437307 0.000000 7.897682 8.646441 7.366885 9.133627 6.724711 2.059246 3.800646 7.239645 5.962734 6.533956 6.027519 7.270570 4.441444 4.664795 7.108345 6.341996 7.458904 6.724082 7.003498 5.685872 6.849906 8.004704 3.315208 1.098473 4.032558 6.238643 8.124912 6.908614 8.025711 7.783982 1.818325 0.000000 8.868300 9.918418 8.894909 10.566995 7.234838 2.130424 2.700511 6.103911 4.892294 7.335073 6.233071 8.507107 4.104405 4.859166 8.140816 7.137166 8.693705 7.753612 6.900716 5.044693 6.388500 9.382893 2.711220 1.102437 4.602277 6.787772 9.461364 7.895139 7.980947 7.164521 1.797827 1.817009 0.000000 0.3389342 0.0987673 0.0851032 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= 254 254 254 254 254 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72161 LenC2= 11005 LenP2D= 34560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.66D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1690.21096364296 -1690.23707051664 -0.026106873679 -1688.30707849373 1.929992022915 -1690.44228733343 -2.135208839700 -1690.50501638121 -0.062729047781 -1690.57259184674 -0.067575465526 -1690.59169574207 -0.019103895335 -1690.59536738982 -0.003671647749 -1690.59544909819 -0.000081708369 -1690.59554256296 -0.000093464776 -1690.59555492636 -0.000012363392 -1690.59558489426 -0.000029967904 -1690.59560124116 -0.000016346903 -1690.59560677307 -0.000005531906 -1690.59563573374 -0.000028960671 -1690.59563585311 -0.000000119372 -1690.59563582668 0.000000026434 -1690.59563616658 -0.000000339898 -1690.59563621926 -0.000000052686 -1690.59563622098 -0.000000001721 -1690.59563622106 -0.000000000082 -1690.59563622109 -0.000000000028 -1690.59563622110 -0.000000000005 -1690.59563622 23 1.685821908375e+03 -8.311311519373e+03 2.769858508355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46752025e-01 -4.48674165e-01 -9.29183284e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009115993 -0.011461972 0.035186590 -0.002456085 0.005294814 -0.041475072 -0.004257564 0.037712567 0.026668474 0.036693974 -0.025190461 0.014701857 0.018163974 -0.032627962 0.016387976 0.020507385 -0.010697241 -0.004531283 -0.026832517 0.015830459 0.005294858 -0.010992783 0.028206461 -0.050062801 -0.052269653 -0.001690726 0.025878683 -0.015110695 -0.004873493 -0.004914548 -0.021346771 0.013508266 -0.006135894 0.000253263 0.002980906 -0.005047600 0.017030338 0.000028771 0.004100735 0.005648243 -0.002444671 0.004687089 0.018658379 0.010208064 -0.009713249 0.009224767 0.007286352 -0.016603802 0.010094123 0.003476213 0.006756940 -0.003181732 0.000178398 -0.014255468 -0.000261316 -0.012690787 -0.002796971 0.037221327 -0.019247478 0.014391496 -0.002906978 -0.011844295 -0.001221446 -0.018729712 -0.012182404 0.000692274 -0.000175283 -0.005638301 -0.003110812 0.000862663 0.021766341 0.006203019 0.002028275 0.004659997 -0.000340205 -0.005570265 -0.002569052 -0.000742597 0.001707963 0.000263872 0.004888421 0.002758699 0.002184809 -0.003718368 0.002853530 -0.004578110 -0.000857120 -0.004743819 -0.000091226 -0.002127512 -0.006255159 0.003792214 -0.001311174 0.005953798 -0.002482661 -0.001606583 -0.005454374 0.002932334 0.004734091 0.052269653 0.015556205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1690.64501166688 -1690.64516574056 -0.000154073679 -1690.64516591424 -0.000000173683 -1690.64526236774 -0.000096453503 -1690.64525699471 0.000005373036 -1690.64526306248 -0.000006067775 -1690.64526320343 -0.000000140944 -1690.64526329009 -0.000000086660 -1690.64526330716 -0.000000017071 -1690.64526330789 -0.000000000735 -1690.64526330804 -0.000000000150 -1690.64526330801 0.000000000035 -1690.64526330812 -0.000000000111 -1690.64526331 13 1.683945300200e+03 -8.145697425712e+03 2.688311381430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736573 -24.322047 -24.321341 -24.314249 -18.857810 -18.827550 -18.812324 -18.781297 -14.105833 -10.171174 -10.052330 -10.028538 -10.023599 -10.010088 -9.977211 -9.974494 -9.969933 -9.968175 -9.964864 -9.964822 -9.963714 -9.957484 -9.954987 -9.954463 -9.215347 -7.041653 -7.027307 -7.026497 -1.204380 -1.131200 -1.122580 -1.043865 -1.042720 -1.028026 -0.950972 -0.858064 -0.834863 -0.809516 -0.769217 -0.745233 -0.741982 -0.719007 -0.686085 -0.678662 -0.645703 -0.619360 -0.613036 -0.593306 -0.568631 -0.555474 -0.537067 -0.531774 -0.529983 -0.516577 -0.493281 -0.480689 -0.466473 -0.463973 -0.450060 -0.440482 -0.435645 -0.431842 -0.429917 -0.421470 -0.415136 -0.409864 -0.404737 -0.404125 -0.403125 -0.393468 -0.389774 -0.381891 -0.375347 -0.374853 -0.371304 -0.362052 -0.360757 -0.358221 -0.349899 -0.335911 -0.331887 -0.327882 -0.325500 -0.297638 -0.281827 -0.277716 -0.275473 -0.263788 -0.250783 -0.241314 -0.184070 -0.157113 -0.107059 -0.103020 -0.090624 -0.059510 -0.051233 -0.037298 0.016094 0.016282 0.022933 0.028402 0.037419 0.065013 0.074969 0.079006 0.081658 0.086377 0.108655 0.113958 0.118720 0.130224 0.136355 0.140958 0.141923 0.150714 0.159397 0.168072 0.169652 0.180323 0.181644 0.191407 0.197932 0.214533 0.218079 0.226023 0.234108 0.238319 0.244309 0.247572 0.257964 0.258455 0.264047 0.270798 0.282617 0.286120 0.293724 0.296233 0.300801 0.303196 0.312436 0.322553 0.327656 0.331856 0.337046 0.339703 0.344441 0.352255 0.356832 0.363944 0.365438 0.370283 0.379256 0.382657 0.389891 0.393204 0.402427 0.408799 0.414043 0.433585 0.437738 0.447722 0.454698 0.460586 0.466344 0.483146 0.501610 0.512584 0.516818 0.552822 0.559995 0.562235 0.572418 0.577709 0.584912 0.593446 0.607533 0.629083 0.639547 0.647517 0.658367 0.662377 0.670208 0.680685 0.688665 0.706292 0.722151 0.738016 0.745469 0.754093 0.768057 0.768774 0.781515 0.802946 0.817217 0.820122 0.841938 0.846404 0.864091 0.891972 0.896323 0.904344 0.911334 0.913538 0.926842 0.937304 0.950004 0.963335 0.972051 0.997299 1.012815 1.017926 1.029951 1.031330 1.043816 1.055578 1.071298 1.089758 1.095248 1.115067 1.122763 1.150845 1.174088 1.197940 1.216126 1.239253 1.286772 1.342787 1.358100 1.413973 1.419212 1.575560 1.637193 1.697651 1.765245 1.786568 1.829437 2.158949 5.848708 5.879361 5.882282 8.819365 22.183852 22.239865 22.366434 22.461810 22.483615 22.487742 22.522431 22.533240 22.562112 22.590255 22.638258 22.645635 22.681233 22.728951 22.740894 31.425929 41.444873 41.477127 41.519683 41.536082 52.893829 52.913445 53.042538 217.725984 137.016861 37.166659 37.166713 37.167126 29.114836 29.116128 29.117276 29.116704 22.046896 15.965031 15.955911 15.956110 15.956507 15.954925 15.953449 15.953137 15.952190 15.953654 15.958473 15.954531 15.954066 15.952702 15.953824 15.954446 21.398474 20.478721 20.497972 20.498624 3.296238 3.868056 3.880458 2.581851 2.558533 2.492877 2.825390 1.782849 1.631081 2.319891 1.899050 1.846914 1.740706 2.088538 1.956465 1.882849 2.296539 1.689700 1.699117 2.150592 1.720550 1.687333 2.174395 2.348045 2.477168 1.826431 1.618148 1.656003 1.499771 1.949858 1.452750 1.360941 1.432124 1.567147 1.965742 1.900869 1.669631 1.671150 2.137801 2.526142 2.863334 1.825387 1.691849 2.235063 2.234522 2.797006 2.188095 1.917927 2.659746 3.335494 1.989720 1.973443 1.807660 1.776567 2.163972 2.415026 1.459990 1.556626 2.126441 1.744425 2.273945 2.080816 2.493959 2.258858 1.702249 1.851621 1.572711 1.936112 2.695436 2.089870 2.433772 3.151632 2.109734 4.079777 2.623220 1.956910 1.690046 1.287218 1.723416 2.356931 1.410901 1.411828 1.947799 1.706694 1.839278 2.279793 2.127297 1.772983 1.217965 1.480446 1.472069 1.934452 1.564521 2.023411 1.658119 1.601767 1.632497 1.787233 1.420958 1.369745 1.854551 1.647733 1.757002 1.700164 1.464320 1.727967 1.620332 1.538557 1.753899 1.665314 2.103981 1.571696 1.790394 1.883427 1.585314 1.816107 2.092177 2.038874 1.787047 2.017895 2.091639 1.994261 1.723863 1.774762 2.073523 1.975577 2.060402 1.733300 2.004557 1.985819 1.736263 1.815722 2.040117 2.393091 1.973927 2.102815 2.135879 2.132734 2.728321 2.642478 2.062461 2.967708 1.998927 2.439990 3.070590 2.217440 2.849320 2.906418 2.418817 2.258473 2.555197 2.449804 2.532403 2.861871 2.413945 2.478328 2.414802 2.700839 2.452460 2.648895 2.652997 2.831345 2.834985 2.881440 2.941526 2.602546 2.655929 2.796589 2.778373 3.190989 2.772410 2.631446 2.958435 2.720990 2.837411 2.867305 2.970142 3.153342 3.000576 2.971546 3.009265 3.092311 3.058388 3.146874 2.644656 3.076348 2.821116 2.920140 3.373008 2.728269 3.255927 3.370586 2.978087 3.102406 2.822853 3.241972 3.033582 3.106930 2.975364 3.031129 3.844846 2.964351 3.187083 4.889280 5.051932 5.389821 5.655505 6.172747 6.352324 6.458103 16.515609 16.576152 16.515857 34.881437 57.405584 57.409703 57.395885 57.407826 57.405160 57.391647 57.401921 57.407475 57.401506 57.393513 57.401086 57.397044 57.399626 57.384868 57.385078 80.066726 105.848256 105.850183 105.840856 105.840262 135.441143 135.438457 135.432363 561.975076 1.683945300200D+03 PT15060.300S 2017-09-15T20:59:17.000+02:00 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.053074 -0.149139 -0.145913 -0.143800 -0.271814 -0.251238 -0.203777 -0.158411 0.037870 0.496933 0.352754 0.303003 0.172687 -0.453797 -0.359579 -0.316624 -0.318991 -0.386758 -0.375681 0.141442 -0.318937 0.262087 0.146725 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0.06058 0.20719 1.17488 0.81372 0.81511 0.35221 0.85634 0.73945 0.68919 0.10509 0.08903 0.09685 1.17458 0.81385 0.79940 0.28356 0.78137 0.89871 0.77523 0.13919 0.07461 0.11025 1.17437 0.81433 0.75264 0.67412 0.98494 0.66294 0.98040 0.20271 0.05299 0.19859 0.50746 0.18580 0.51011 0.20700 0.50579 0.20257 0.50984 0.21783 0.50836 0.21702 0.50502 0.21355 0.50953 0.24663 0.51247 0.24997 0.50876 0.23848 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.013221 -0.162338 -0.162080 -0.161002 -0.270093 -0.280053 -0.194908 -0.208241 0.038474 0.488992 0.370274 0.304351 0.279683 -0.458353 -0.328839 -0.317359 -0.329108 -0.334758 -0.365203 -0.027417 -0.258403 0.268113 0.149251 -0.498018 0.306742 0.282894 0.291640 0.272332 0.274623 0.281425 0.243844 0.237554 0.252761 0.00000 9.73794801e-01 -1.78550074e-01 2.05102602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4751 -0.4538 0.5213 2.5698 -196.5826 -131.0392 -141.9118 0.6741 -5.9987 6.1039 -40.0714 25.4720 14.5994 0.6741 -5.9987 6.1039 86.3923 111.6260 -44.9409 -59.8422 -33.9139 53.5633 -7.4334 30.0605 2.9106 -22.4905 -13010.8743 -2466.9508 -960.0290 157.4689 -260.8488 207.1985 289.0645 -130.1900 175.5327 -2238.9591 -1946.9568 -612.5079 110.2368 -117.5208 75.8534 0 -1690.6452633 3.845E-9 9.731E-6 -29.7921092,18.9378151,10.8542941,0.5011979,-4.4599011,4.5381069 C01 [X(C15H9Cl1F3N1O4)] 0.9737948 -0.1785501 0.2051026 @ 0.000001312 0.000004387 -0.000002334 0.000004189 0.000008878 0.000012215 -0.000007261 -0.000013796 0.000003799 0.000011082 0.000008140 -0.000010112 0.000010804 -0.000008263 0.000003073 0.000007714 0.000003335 0.000022176 0.000004997 -0.000005207 0.000012901 0.000005608 0.000002410 0.000005395 -0.000008120 -0.000008097 -0.000006291 0.000004862 0.000000458 -0.000003044 -0.000009262 0.000015784 -0.000004819 -0.000019311 0.000047706 0.000008439 -0.000006078 0.000003243 0.000001791 0.000006960 -0.000012987 0.000003162 0.000000731 -0.000004497 -0.000007528 0.000003634 0.000003328 -0.000002166 0.000002393 -0.000023348 0.000007445 0.000008965 -0.000016132 0.000005318 0.000001116 -0.000002510 -0.000000818 0.000006415 0.000000591 0.000001735 0.000002174 -0.000001750 -0.000001644 0.000000896 -0.000005992 -0.000023875 -0.000017886 -0.000016998 -0.000031600 -0.000003453 0.000002603 -0.000003021 -0.000002512 0.000001035 0.000000398 0.000003788 0.000004262 -0.000000386 -0.000007204 0.000011256 0.000001436 -0.000004949 0.000013579 -0.000001946 0.000002752 -0.000000512 -0.000001024 0.000003177 -0.000003456 -0.000000448 -0.000004509 -0.000002252 0.000003707 -0.000002226 -0.000001065 0.000002542 -0.000000799 -0.000004133 0.000005523 350.61300959999977 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000174573 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H9ClF3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.61300959999977 0 1 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27057.inp" -scrdir="/scratch/" chk=000174573-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 000174573 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000039 0.073475 0.024428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.558169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2082.7954976041 266 624 266 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422344 0.000000 5.917216 2.263688 0.000000 5.348236 2.274420 2.264675 0.000000 2.980254 6.412956 6.395334 6.392439 0.000000 6.856308 8.262844 7.392244 8.813284 5.117368 0.000000 8.432278 9.447570 9.020677 10.368555 6.058478 2.333334 0.000000 8.888737 11.662441 11.563521 12.290443 6.328993 5.386474 4.038229 0.000000 8.181736 10.757150 10.511453 11.378378 5.671539 4.106231 2.899018 1.282922 0.000000 2.793692 5.045979 5.012959 5.048583 1.405537 5.219752 6.406680 7.390224 6.601640 0.000000 4.194475 7.241860 7.155252 7.487899 1.409224 4.186619 4.814309 4.968039 4.269002 2.464702 0.000000 4.094828 2.425222 2.435361 2.427753 4.218737 6.625910 8.040193 9.884654 8.975143 2.817268 5.167873 0.000000 6.209996 8.395583 8.043510 8.961811 3.752445 2.383220 2.456768 3.594826 2.475404 4.384038 2.437844 6.573046 0.000000 4.903660 7.208599 6.870177 7.628343 2.484088 2.794468 3.611909 4.760659 3.771164 2.986662 1.413518 5.251076 1.411832 0.000000 1.804365 4.816797 4.515266 4.203439 2.410922 6.078708 7.564640 8.591454 7.784465 1.416176 3.645653 2.431604 5.550780 4.142223 0.000000 4.110651 4.219691 4.498212 4.837582 2.474614 5.110098 6.075688 7.565343 6.731946 1.415064 3.048620 2.440216 4.452136 3.187934 2.447913 0.000000 2.780085 3.674057 3.293816 2.815596 3.707242 6.730793 8.310669 9.766065 8.893953 2.450536 4.860905 1.413130 6.544438 5.148848 1.404809 2.832266 0.000000 4.624704 2.836436 3.261785 3.693263 3.745879 5.862386 6.973847 8.872076 7.983469 2.443872 4.426147 1.414553 5.635751 4.410586 2.820356 1.406310 2.456166 0.000000 5.037640 8.449523 8.518869 8.707878 2.382551 5.031224 5.164667 4.160974 3.801718 3.670956 1.416465 6.431772 2.846782 2.470586 4.786352 4.256744 6.072231 5.661075 0.000000 6.808935 9.465270 9.284187 10.011786 4.211906 3.652982 3.061859 2.309206 1.468288 5.160266 2.806805 7.612839 1.426683 2.452587 6.361032 5.354505 7.493160 6.654549 2.449026 0.000000 6.298151 9.478748 9.482746 9.888103 3.672877 4.808938 4.439296 2.761882 2.527303 4.865463 2.426830 7.541917 2.467845 2.836119 6.033213 5.265746 7.281505 6.655676 1.400356 1.421241 0.000000 5.294131 1.414986 1.425574 1.413431 5.720388 7.665707 9.124352 11.265630 10.316536 4.318458 6.642057 1.501864 7.886171 6.617681 3.805078 3.813858 2.519095 2.523852 7.918857 8.995308 8.998828 0.000000 7.231062 8.697502 8.159221 9.416617 4.997588 1.399710 1.248836 4.152677 2.895087 5.346240 3.808641 7.088222 1.502956 2.514007 6.436520 5.176788 7.231285 6.128594 4.347354 2.552538 3.851154 8.237333 0.000000 8.089117 8.828237 7.800190 9.492307 6.520975 1.484757 2.735808 6.350899 5.085874 6.465611 5.644372 7.457623 3.754721 4.238251 7.238798 6.195831 7.703021 6.723371 6.491668 4.924578 6.182878 8.296000 2.435474 0.000000 4.717248 6.472210 5.928031 6.882282 2.768293 2.478632 3.844904 5.720292 4.636332 2.753054 2.191543 4.548515 2.166887 1.092507 3.748830 2.793786 4.542838 3.784491 3.464429 3.439874 3.928333 5.822819 2.704883 3.792602 0.000000 4.967646 4.877704 5.318590 5.803690 2.724608 4.820445 5.385662 6.843752 6.054452 2.174424 2.835106 3.434872 3.915664 2.865890 3.437155 1.093773 3.925721 2.174442 3.886575 4.733304 4.713904 4.696168 4.630120 5.909378 2.693292 0.000000 2.907388 4.018741 3.403079 2.501767 4.577000 7.555864 9.265358 10.695234 9.821147 3.439397 5.782598 2.184817 7.485539 6.093630 2.168285 3.925503 1.093290 3.449935 6.954395 8.429254 8.188253 2.738519 8.154142 8.475778 5.469956 5.018849 0.000000 5.717964 2.530010 3.342947 4.037652 4.638264 6.154362 7.057839 9.222749 8.331642 3.435189 5.135183 2.180166 6.046629 4.973371 3.913673 2.170530 3.445941 1.093485 6.317670 7.083889 7.191858 2.736042 6.367602 6.854028 4.339316 2.505626 4.353474 0.000000 4.919499 8.686331 8.902098 8.815030 2.560064 6.087081 6.243545 4.858619 4.707676 3.908502 2.167742 6.668176 3.939763 3.447342 4.875579 4.634610 6.195061 6.005757 1.093600 3.453904 2.187609 8.160895 5.440060 7.556370 4.350805 4.372229 7.009198 6.716911 0.000000 7.089003 10.452413 10.536496 10.855511 4.562937 5.753844 5.131375 2.434247 2.729406 5.823674 3.434489 8.535121 3.445753 3.930738 6.957686 6.251216 8.239469 7.649220 2.183554 2.163301 1.095431 10.001997 4.713466 7.072602 5.022662 5.672223 9.124531 8.171934 2.555667 0.000000 8.548462 8.510568 7.640444 9.422300 6.821751 2.133602 2.734335 6.683550 5.456307 6.645685 5.965824 7.402050 4.105570 4.560526 7.495185 6.140650 7.844678 6.552340 6.837843 5.282862 6.542696 8.144242 2.736993 1.103078 4.075217 5.755821 8.669365 6.507765 7.901244 7.437307 0.000000 7.897682 8.646440 7.366885 9.133627 6.724710 2.059246 3.800646 7.239645 5.962735 6.533956 6.027519 7.270570 4.441444 4.664795 7.108344 6.341995 7.458903 6.724081 7.003498 5.685872 6.849906 8.004704 3.315209 1.098473 4.032558 6.238644 8.124911 6.908614 8.025711 7.783983 1.818326 0.000000 8.868300 9.918418 8.894910 10.566996 7.234838 2.130425 2.700511 6.103911 4.892294 7.335074 6.233071 8.507108 4.104405 4.859166 8.140816 7.137167 8.693706 7.753613 6.900716 5.044693 6.388500 9.382894 2.711220 1.102437 4.602277 6.787773 9.461365 7.895140 7.980947 7.164521 1.797827 1.817010 0.000000 C15H9ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:24,18,19,21,16,17,14,12,11,13,15,20,10,23,22,1,2,3,4,9,7,8,6,5/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1,22.1/rA:33ClFFFOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;s8;s5;s5;;;s11s13;s1s10;s10;s12s15;s12s16;s11;s9s13;s19s20;s2s3s4s12;s6s7s13;s6;s14;s16;s17;s18;s19;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3389342 0.0987673 0.0851032 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= 13861 NPrTT= 72161 LenC2= 11005 LenP2D= 34560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.66D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1690.25640369564 -1690.31816547224 -0.061761776601 -1688.85964378268 1.458521689566 -1690.43469931495 -1.575055532273 -1689.49411920564 0.940580109316 -1690.61864054800 -1.124521342364 -1690.63853631351 -0.019895765513 -1690.64450101549 -0.005964701975 -1690.64493451963 -0.000433504146 -1690.64503702005 -0.000102500413 -1690.64506182169 -0.000024801643 -1690.64506588056 -0.000004058874 -1690.64528014837 -0.000214267803 -1690.64527968404 0.000000464326 -1690.64528085375 -0.000001169713 -1690.64528336918 -0.000002515424 -1690.64528403406 -0.000000664884 -1690.64528404781 -0.000000013747 -1690.64528405101 -0.000000003199 -1690.64528405119 -0.000000000180 -1690.64528405121 -0.000000000020 -1690.64528405119 0.000000000018 -1690.64528405 22 1.683945085058e+03 -8.145696986386e+03 2.688311119672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234508 IEndB= 234508 NGot= 402653184 MDV= 402506339 LenX= 402506339 LenY= 402435142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.15D+03 2.15D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 6.49D+02 5.61D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.72D+00 1.46D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.57D-03 6.52D-03. 95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.37D-06 1.07D-04. 26 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.66D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.09D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 520 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.150 11.366 200.097 24.765 -5.551 131.441 645.062 9.440 394.053 86.174 -31.769 251.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3936.800S 2017-09-15T21:16:56.000+02:00 -100.73657 -24.32204 -24.32134 -24.31424 -18.85781 -18.82755 -18.81233 -18.78130 -14.10584 -10.17117 -10.05233 -10.02855 -10.02360 -10.01009 -9.97722 -9.97450 -9.96993 -9.96818 -9.96486 -9.96483 -9.96372 -9.95749 -9.95499 -9.95447 -9.21534 -7.04165 -7.02730 -7.02649 -1.20438 -1.13120 -1.12258 -1.04387 -1.04272 -1.02803 -0.95097 -0.85807 -0.83487 -0.80952 -0.76922 -0.74524 -0.74198 -0.71901 -0.68609 -0.67866 -0.64570 -0.61936 -0.61304 -0.59331 -0.56863 -0.55548 -0.53707 -0.53177 -0.52998 -0.51658 -0.49328 -0.48069 -0.46647 -0.46398 -0.45006 -0.44048 -0.43565 -0.43184 -0.42992 -0.42147 -0.41514 -0.40987 -0.40474 -0.40412 -0.40312 -0.39347 -0.38977 -0.38189 -0.37535 -0.37485 -0.37130 -0.36205 -0.36075 -0.35821 -0.34990 -0.33591 -0.33189 -0.32789 -0.32550 -0.29764 -0.28183 -0.27772 -0.27548 -0.26379 -0.25078 -0.24132 -0.18407 -0.15712 -0.10706 -0.10302 -0.09062 -0.05951 -0.05124 -0.03730 0.01610 0.01628 0.02292 0.02840 0.03741 0.06501 0.07497 0.07899 0.08166 0.08638 0.10865 0.11396 0.11872 0.13022 0.13635 0.14096 0.14192 0.15071 0.15937 0.16808 0.16964 0.18032 0.18163 0.19141 0.19790 0.21453 0.21805 0.22601 0.23406 0.23832 0.24428 0.24756 0.25798 0.25843 0.26404 0.27078 0.28261 0.28615 0.29372 0.29622 0.30079 0.30320 0.31244 0.32257 0.32766 0.33186 0.33704 0.33970 0.34444 0.35224 0.35682 0.36394 0.36544 0.37026 0.37927 0.38265 0.38990 0.39317 0.40244 0.40879 0.41401 0.43358 0.43772 0.44772 0.45467 0.46060 0.46635 0.48316 0.50160 0.51258 0.51681 0.55282 0.56000 0.56222 0.57241 0.57774 0.58489 0.59345 0.60753 0.62908 0.63954 0.64754 0.65836 0.66237 0.67021 0.68069 0.68867 0.70630 0.72214 0.73801 0.74548 0.75410 0.76805 0.76879 0.78152 0.80297 0.81725 0.82013 0.84194 0.84643 0.86410 0.89200 0.89633 0.90434 0.91133 0.91353 0.92685 0.93732 0.94999 0.96335 0.97205 0.99725 1.01279 1.01790 1.02997 1.03136 1.04382 1.05556 1.07130 1.08976 1.09524 1.11507 1.12270 1.15084 1.17407 1.19793 1.21611 1.23925 1.28678 1.34278 1.35809 1.41399 1.41922 1.57556 1.63718 1.69763 1.76524 1.78655 1.82942 2.15894 5.84869 5.87936 5.88225 8.81937 22.18385 22.23986 22.36643 22.46181 22.48361 22.48774 22.52243 22.53323 22.56211 22.59025 22.63825 22.64563 22.68122 22.72894 22.74089 31.42592 41.44487 41.47713 41.51968 41.53608 52.89383 52.91345 53.04254 217.72599 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.013236 -0.162330 -0.162089 -0.161017 -0.270091 -0.280050 -0.194925 -0.208244 0.038466 0.488994 0.370290 0.304244 0.279597 -0.458375 -0.328840 -0.317437 -0.329022 -0.334722 -0.365204 -0.027351 -0.258386 0.268181 0.149269 -0.498000 0.306775 0.282872 0.291611 0.272343 0.274625 0.281418 0.243843 0.237554 0.252763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F F F O O O O N C C C C C C C C C C C C C C C 0.013236 -0.162330 -0.162089 -0.161017 -0.270091 -0.280050 -0.194925 -0.208244 0.038466 0.488994 0.370290 0.304244 0.279597 -0.151600 -0.328840 -0.034565 -0.037411 -0.062379 -0.090579 -0.027351 0.023032 0.268181 0.149269 0.236159 0.00000 9.85585396e-01 -1.64833448e-01 1.53347518e-01 3.16149790e+02 1.13659960e+01 2.00097230e+02 2.47648876e+01 -5.55100106e+00 1.31440946e+02 -9.5930 -4.7760 -0.0021 -0.0010 0.0012 4.5513 7.4567 17.0671 24.5884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4734 16.7690 24.5030 31.0652 33.0901 76.7262 92.1740 97.4111 103.1531 117.7908 135.0813 150.1147 155.9426 192.7735 197.2799 209.2243 239.4703 260.9887 283.1410 304.5161 330.5408 347.8976 354.4670 360.8222 384.6239 402.9622 432.3771 443.5157 452.1916 476.7462 491.9619 533.6169 573.4340 592.4253 614.4645 643.5755 655.3709 664.8330 684.6654 705.0025 736.4197 746.1725 751.1488 783.9594 825.8045 834.3228 853.9952 884.0437 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