Gaussian 09 GINC-KIMIK2074 CBGUSER 000294324 EM64L-G09RevD.01 23-Apr-2018 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 353.58071919999986 0 1 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14992.inp" -scrdir="/scratch/" chk=000294324.chk nprocshared=4 mem=3GB #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 000294324 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 7 8 8 9 9 10 11 11 11 11 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 14 14 14 15 15 15 12 28 13 29 16 12 13 16 24 14 15 17 25 18 26 27 19 20 21 30 22 31 23 32 23 33 34 1.7752 1.3408 1.3355 1.3356 1.3361 1.3375 1.3429 1.3973 1.0353 1.4264 1.0095 1.2151 1.5464 1.558 1.5436 1.1238 1.5708 1.5801 1.5327 1.1178 1.4819 1.1092 1.1066 1.4048 1.406 1.3946 1.0921 1.3971 1.0945 1.4011 1.0899 1.3978 1.0903 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 12 12 12 13 13 16 8 8 8 11 11 14 9 9 9 11 11 17 2 2 2 3 3 4 5 5 5 6 6 7 10 10 11 1 1 1 13 13 26 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 29 13 16 24 16 24 24 11 14 15 14 15 15 11 17 25 17 25 25 3 4 12 4 12 12 6 7 12 7 12 12 11 18 18 13 26 27 26 27 27 19 20 20 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34 111.953 110.9847 111.1189 111.9083 109.0109 108.1604 108.1117 108.4224 114.2801 102.3202 105.9422 113.2691 111.8977 108.4242 109.5899 110.5415 102.5113 111.5525 112.1327 110.1642 105.0942 104.5841 114.3023 104.7308 113.4298 113.7018 104.4651 104.6633 112.5627 103.8668 114.5573 115.5375 119.2804 122.2227 118.4364 107.5812 107.6297 108.5462 112.8253 112.1068 107.985 122.5225 117.7764 119.6875 120.0627 120.2433 119.694 120.0608 119.4801 120.4591 120.0493 120.0263 119.9235 119.9811 119.8764 120.1425 120.155 119.8461 119.9989 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 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 28 28 28 29 29 29 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 13 13 24 24 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 9 9 9 11 11 11 25 25 25 10 10 11 11 16 16 20 20 16 16 19 19 18 18 30 30 18 18 31 31 19 19 32 32 20 20 33 33 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 14 15 11 17 25 8 14 15 8 14 15 8 14 15 9 17 25 9 17 25 9 17 25 10 18 10 18 10 18 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 26 27 1 26 27 1 26 27 19 20 19 20 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 -30.134 -152.9622 93.5328 -69.1043 54.2458 171.6471 54.6442 171.3104 -65.7582 -66.3842 50.282 173.2134 173.6932 -69.6407 53.2908 -58.8694 178.3783 54.2706 64.3366 -58.4156 177.4767 -178.4561 58.7917 -65.316 85.9924 -96.7723 -36.7339 140.5014 -153.7409 23.4945 174.0345 53.5643 -65.9672 50.5248 -69.9453 170.5232 -74.3062 165.2237 45.6922 -35.4171 83.7429 -155.5703 89.7328 -151.1072 -30.4205 -144.6286 -25.4687 95.2181 54.6243 -63.9342 173.8883 176.8305 58.272 -63.9055 -57.9603 -176.5188 61.3037 153.0134 -25.6367 -24.136 157.2138 -178.897 1.1053 -0.2717 179.7305 179.3373 -0.7445 0.6474 -179.4344 -0.258 -179.9199 179.7397 0.0779 -0.4922 179.4622 179.5905 -0.4552 0.4161 -179.5453 -179.9217 0.1169 -0.0398 179.9216 -179.994 -0.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 11807 LenP2D= 37719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00303 0.00391 0.00591 0.00762 0.01123 0.01538 0.01715 0.01869 0.02024 0.02068 0.02085 0.02101 0.02107 0.02110 0.02124 0.02137 0.03283 0.03864 0.04304 0.04935 0.05160 0.05295 0.05376 0.05638 0.06241 0.06528 0.07107 0.07309 0.07800 0.08184 0.08544 0.08708 0.09725 0.15253 0.15817 0.15987 0.15996 0.15999 0.16000 0.16048 0.16170 0.16620 0.17970 0.19475 0.20943 0.21633 0.21999 0.22009 0.22152 0.22337 0.23512 0.24288 0.24450 0.24838 0.25028 0.25161 0.25388 0.25948 0.26154 0.26972 0.27361 0.28558 0.28956 0.29531 0.30229 0.31456 0.32743 0.32932 0.33031 0.34294 0.34384 0.34627 0.34690 0.34783 0.34828 0.37747 0.40363 0.41150 0.41342 0.41730 0.44375 0.44787 0.45500 0.45744 0.46019 0.46503 0.49274 0.50330 0.55612 0.56916 0.57500 0.57968 0.58155 0.60054 0.90789 RFO step: Lambda=-1.52695587D-07. 1 2 0.00078446 0.00000033 0.00000023 0.00000007 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 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 3.54257 2.69138 2.65961 2.62761 2.66297 2.63884 2.69068 2.69286 1.93516 2.79020 1.90725 2.41337 3.00559 2.99324 2.93055 2.07918 2.96121 3.01292 2.89933 2.07956 2.81341 2.07845 2.08154 2.69042 2.69345 2.66387 2.06737 2.65671 2.06836 2.67275 2.06867 2.67756 2.06901 2.07016 1.87921 1.85034 1.90937 2.01281 1.86964 1.87573 1.88242 1.91030 1.99551 1.83727 1.89904 1.95219 1.88753 1.88928 1.91364 1.96280 1.82854 1.93602 1.92256 1.89727 1.86366 1.87827 1.93003 1.85995 1.94417 1.98206 1.86381 1.85501 1.92418 1.86132 1.98483 1.96702 2.06582 2.10182 2.10996 1.92658 1.84785 1.84489 1.97102 1.93791 1.92935 2.15596 2.04889 2.07834 2.09826 2.11597 2.06865 2.10369 2.06410 2.11539 2.09799 2.09003 2.09514 2.09393 2.09428 2.09497 2.09413 2.09369 2.09536 -0.49953 -2.64898 1.61243 -1.03493 1.12773 -3.09778 0.88490 2.97093 -1.23342 -1.23134 0.85470 2.93354 2.92091 -1.27624 0.80260 -1.04175 3.06318 0.96173 1.15550 -1.02275 -3.12420 -3.06966 1.03528 -1.06617 1.37264 -1.88193 -0.76170 2.26692 -2.80157 0.22705 -2.97338 1.24028 -0.85984 1.13291 -0.93662 -3.03674 -0.94490 -3.01442 1.16864 -0.75696 1.33556 -2.82646 1.41999 -2.77067 -0.64950 -2.74496 -0.65244 1.46873 1.17227 -0.89240 -3.07082 -2.96073 1.25779 -0.92063 -0.84433 -2.90900 1.19577 -3.13156 0.01275 0.12533 -3.01355 -3.13124 0.03723 0.00760 -3.10712 3.13041 -0.01425 -0.00859 3.12993 -0.00059 -3.13489 3.11485 -0.01945 0.00254 -3.14105 -3.13589 0.00370 -0.00556 3.14081 3.12872 -0.00809 0.00458 3.14139 -3.13501 0.00180 0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00006 -0.00004 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 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 0.00011 -0.00008 -0.00004 0.00000 -0.00006 -0.00007 0.00002 -0.00006 -0.00005 0.00004 0.00001 0.00007 0.00014 -0.00012 -0.00010 0.00002 -0.00004 0.00006 0.00004 0.00002 -0.00007 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00010 -0.00013 0.00003 0.00003 0.00007 0.00011 -0.00006 -0.00003 0.00004 -0.00001 0.00005 0.00002 -0.00003 -0.00010 -0.00004 0.00005 0.00006 0.00005 0.00009 0.00005 -0.00006 0.00000 -0.00002 -0.00004 0.00003 0.00007 -0.00004 -0.00003 0.00004 -0.00006 -0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00003 0.00016 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00079 -0.00072 -0.00074 0.00003 0.00000 -0.00001 0.00046 0.00037 0.00042 0.00059 0.00050 0.00055 0.00051 0.00042 0.00046 0.00013 0.00024 0.00011 -0.00007 0.00004 -0.00010 0.00011 0.00023 0.00009 0.00026 -0.00002 0.00045 0.00017 0.00030 0.00001 -0.00024 -0.00029 -0.00025 -0.00014 -0.00019 -0.00015 -0.00020 -0.00025 -0.00021 0.00051 0.00054 0.00049 0.00049 0.00052 0.00047 0.00052 0.00055 0.00049 0.00018 0.00030 0.00019 0.00011 0.00023 0.00012 0.00025 0.00037 0.00027 -0.00093 -0.00089 -0.00064 -0.00060 0.00001 -0.00012 -0.00003 -0.00016 0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00002 0.00011 0.00010 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00004 0.00004 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00013 0.00014 0.00009 -0.00002 0.00013 0.00007 -0.00003 0.00017 0.00014 -0.00009 -0.00003 -0.00009 -0.00013 0.00005 0.00007 0.00009 0.00009 -0.00009 0.00008 -0.00001 -0.00007 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00004 0.00003 0.00001 0.00006 0.00000 0.00002 0.00000 0.00001 0.00027 0.00012 -0.00009 0.00000 0.00025 -0.00002 -0.00003 -0.00011 0.00004 -0.00005 -0.00018 -0.00001 0.00016 0.00002 -0.00015 0.00029 -0.00017 0.00010 -0.00013 0.00005 -0.00011 -0.00008 0.00009 0.00010 0.00004 -0.00005 0.00001 -0.00009 0.00009 0.00006 -0.00019 0.00013 0.00019 0.00005 -0.00028 -0.00001 0.00003 0.00009 0.00010 -0.00013 -0.00007 -0.00004 -0.00001 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00001 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0.00005 0.00000 0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 0.00030 0.00011 -0.00019 -0.00013 0.00028 0.00001 0.00004 0.00000 -0.00002 -0.00008 -0.00014 -0.00001 0.00021 0.00004 -0.00018 0.00019 -0.00021 0.00015 -0.00007 0.00010 -0.00002 -0.00003 0.00003 0.00010 0.00002 -0.00009 0.00003 -0.00002 0.00005 0.00003 -0.00016 0.00007 0.00017 0.00004 -0.00028 -0.00006 -0.00003 0.00005 0.00007 0.00003 -0.00006 -0.00010 0.00005 0.00005 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00131 0.00140 0.00146 -0.00005 0.00014 0.00023 -0.00032 -0.00045 -0.00028 -0.00009 -0.00023 -0.00005 -0.00021 -0.00035 -0.00018 -0.00031 -0.00053 -0.00070 -0.00059 -0.00081 -0.00098 -0.00056 -0.00078 -0.00096 0.00027 -0.00046 0.00059 -0.00013 0.00054 -0.00018 0.00005 0.00005 -0.00004 0.00014 0.00014 0.00005 -0.00013 -0.00014 -0.00022 -0.00047 -0.00050 -0.00052 -0.00045 -0.00048 -0.00050 -0.00032 -0.00035 -0.00038 0.00039 0.00042 0.00042 0.00041 0.00043 0.00044 0.00048 0.00050 0.00051 -0.00130 -0.00109 -0.00056 -0.00036 0.00000 -0.00011 -0.00021 -0.00031 0.00005 -0.00004 0.00024 0.00015 0.00005 0.00004 0.00015 0.00014 -0.00011 -0.00012 -0.00002 -0.00003 0.00009 -0.00002 0.00010 -0.00001 -0.00005 0.00006 -0.00004 0.00007 3.54255 2.69143 2.65966 2.62760 2.66304 2.63885 2.69068 2.69296 1.93524 2.79014 1.90724 2.41334 3.00559 2.99317 2.93051 2.07929 2.96126 3.01289 2.89946 2.07956 2.81327 2.07845 2.08155 2.69034 2.69349 2.66387 2.06742 2.65671 2.06837 2.67279 2.06867 2.67759 2.06901 2.07016 1.87951 1.85045 1.90918 2.01268 1.86992 1.87574 1.88246 1.91030 1.99549 1.83719 1.89891 1.95218 1.88773 1.88932 1.91346 1.96299 1.82833 1.93616 1.92249 1.89738 1.86364 1.87824 1.93006 1.86005 1.94419 1.98197 1.86385 1.85499 1.92423 1.86135 1.98467 1.96709 2.06599 2.10185 2.10968 1.92652 1.84783 1.84494 1.97109 1.93793 1.92929 2.15586 2.04894 2.07839 2.09821 2.11599 2.06868 2.10369 2.06409 2.11540 2.09803 2.08998 2.09516 2.09390 2.09428 2.09500 2.09411 2.09369 2.09537 -0.49821 -2.64757 1.61389 -1.03498 1.12787 -3.09755 0.88458 2.97048 -1.23370 -1.23143 0.85447 2.93348 2.92070 -1.27659 0.80242 -1.04206 3.06265 0.96103 1.15491 -1.02356 -3.12518 -3.07022 1.03450 -1.06713 1.37291 -1.88238 -0.76111 2.26679 -2.80103 0.22687 -2.97333 1.24033 -0.85988 1.13305 -0.93648 -3.03669 -0.94503 -3.01456 1.16842 -0.75744 1.33505 -2.82698 1.41954 -2.77116 -0.65001 -2.74528 -0.65279 1.46836 1.17266 -0.89199 -3.07040 -2.96032 1.25822 -0.92019 -0.84386 -2.90850 1.19628 -3.13285 0.01166 0.12477 -3.01391 -3.13124 0.03712 0.00739 -3.10744 3.13046 -0.01429 -0.00835 3.13008 -0.00055 -3.13486 3.11500 -0.01931 0.00243 -3.14118 -3.13591 0.00367 -0.00547 3.14079 3.12881 -0.00811 0.00453 3.14144 -3.13505 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000020 0.003803 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.531865e-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 3 4 5 6 7 8 8 9 9 10 11 11 11 11 12 12 13 13 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 14 14 14 15 15 15 12 28 13 29 16 12 13 16 24 14 15 17 25 18 26 27 19 20 21 30 22 31 23 32 23 33 34 1.8746 1.4242 1.4074 1.3905 1.4092 1.3964 1.4238 1.425 1.024 1.4765 1.0093 1.2771 1.5905 1.584 1.5508 1.1003 1.567 1.5944 1.5343 1.1005 1.4888 1.0999 1.1015 1.4237 1.4253 1.4097 1.094 1.4059 1.0945 1.4144 1.0947 1.4169 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 12 12 12 13 13 16 8 8 8 11 11 14 9 9 9 11 11 17 2 2 2 3 3 4 5 5 5 6 6 7 10 10 11 1 1 1 13 13 26 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 29 13 16 24 16 24 24 11 14 15 14 15 15 11 17 25 17 25 25 3 4 12 4 12 12 6 7 12 7 12 12 11 18 18 13 26 27 26 27 27 19 20 20 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34 107.6707 106.0165 109.3987 115.3258 107.1223 107.4716 107.8548 109.4522 114.3344 105.2678 108.8072 111.8521 108.1473 108.2477 109.6435 112.4603 104.7678 110.9255 110.1548 108.7058 106.7799 107.6172 110.5826 106.5671 111.3925 113.5638 106.7887 106.284 110.2476 106.6459 113.7222 112.7019 118.3627 120.4252 120.8917 110.3848 105.8741 105.7043 112.9309 111.0339 110.5436 123.5273 117.3926 119.0799 120.2214 121.2361 118.5252 120.5326 118.2644 121.2027 120.2058 119.7501 120.0428 119.9735 119.9935 120.0328 119.9846 119.9597 120.0552 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 28 28 28 29 29 29 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 13 13 24 24 8 8 8 11 11 11 15 15 15 8 8 8 11 11 11 14 14 14 9 9 9 11 11 11 25 25 25 10 10 11 11 16 16 20 20 16 16 19 19 18 18 30 30 18 18 31 31 19 19 32 32 20 20 33 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 14 15 11 17 25 8 14 15 8 14 15 8 14 15 9 17 25 9 17 25 9 17 25 10 18 10 18 10 18 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 26 27 1 26 27 1 26 27 19 20 19 20 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 -28.6207 -151.7751 92.3854 -59.2971 64.6143 -177.4899 50.7009 170.2218 -70.6695 -70.5504 48.9706 168.0792 167.3557 -73.1233 45.9853 -59.6881 175.5074 55.1033 66.2052 -58.5993 -179.0033 -175.8785 59.317 -61.087 78.6462 -107.8266 -43.6424 129.8848 -160.5182 13.009 -170.362 71.0628 -49.2653 64.9107 -53.6645 -173.9925 -54.1386 -172.7137 66.9582 -43.3709 76.5217 -161.9442 81.3595 -158.7479 -37.2138 -157.2746 -37.382 84.1521 67.1659 -51.131 -175.945 -169.6371 72.066 -52.7481 -48.3767 -166.6736 68.5123 -179.4249 0.7306 7.1811 -172.6634 -179.4066 2.1329 0.4354 -178.0251 179.3594 -0.8164 -0.4923 179.3319 -0.034 -179.6161 178.4678 -1.1143 0.1457 -179.9691 -179.6732 0.2119 -0.3186 179.9554 179.2623 -0.4637 0.2626 179.9883 -179.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.58071919999986 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.030341 0.000000 6.984186 2.124578 0.000000 7.664233 2.117384 2.115306 0.000000 5.261850 4.397600 4.703126 3.814803 0.000000 6.907229 3.185095 3.964454 2.337199 2.113533 0.000000 5.449239 3.361310 4.569712 3.749164 2.120607 2.110244 0.000000 5.412658 3.540489 2.671701 2.790578 2.599812 3.046009 3.564240 0.000000 2.938182 5.155578 4.560202 5.212116 3.418160 4.884953 4.240514 2.622448 0.000000 4.390976 4.355395 3.344414 4.962565 5.100542 5.673167 5.184030 3.222894 2.620084 0.000000 4.103312 2.962425 3.112006 3.785689 3.269689 3.735478 2.830677 2.474050 2.439749 2.386224 0.000000 5.227796 2.449184 2.432937 2.436758 2.429436 2.458111 2.475780 1.397340 2.934001 3.215582 1.546387 0.000000 2.672909 4.469741 4.457180 4.995655 3.183460 4.448361 3.280557 2.964313 1.426430 2.771811 1.558011 2.560247 0.000000 6.629612 1.340773 1.335509 1.335598 3.666901 2.712363 3.327000 2.314426 4.328132 3.777466 2.603424 1.570775 3.972952 0.000000 5.575478 3.102287 3.750686 2.824606 1.336149 1.337506 1.342865 2.379533 3.676391 4.662685 2.590482 1.580101 3.128262 2.555957 0.000000 4.552591 3.321357 2.826035 4.301532 4.657756 4.947951 4.311166 3.079843 2.930409 1.215103 1.543648 2.560372 2.511859 3.002604 3.965300 0.000000 1.775214 5.404807 5.498414 6.307350 4.604851 5.827607 4.346808 4.410978 2.432760 3.120736 2.555622 3.923941 1.532742 5.155539 4.506905 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97397 1.01151 1.08581 0.91890 1.79859 1.78803 1.80187 0.22753 0.22842 0.22736 0.87218 0.73769 0.91291 0.85297 0.63857 0.91637 1.13094 0.86126 1.02802 0.89625 1.32018 1.40699 1.22261 0.42263 0.48526 0.35589 1.13095 0.86125 1.02933 0.89662 1.30133 1.39314 1.25357 0.40410 0.47263 0.36914 1.13096 0.86124 1.03092 0.89385 1.30703 1.22336 1.41699 0.39389 0.35594 0.48570 1.13095 0.86125 1.02978 0.89388 1.22220 1.32738 1.39775 0.36102 0.42561 0.46408 1.13096 0.86125 1.03124 0.89112 1.35476 1.19787 1.39528 0.44613 0.32493 0.47061 1.13094 0.86128 1.02791 0.89371 1.41187 1.36848 1.16972 0.48523 0.46066 0.32080 1.13224 0.85950 0.93456 0.92040 1.28052 1.17018 1.02320 0.46156 0.36258 0.26373 1.13224 0.85958 0.93501 0.90865 1.16713 1.32996 0.97712 0.39058 0.52842 0.21128 1.13240 0.85924 0.96643 0.85606 1.31531 1.01610 1.08643 0.41877 0.34272 0.19669 1.17420 0.81393 0.70907 0.68129 0.86957 0.85897 0.93344 0.05192 0.05209 0.20588 1.17437 0.81384 0.73649 0.57038 0.86308 0.88952 0.79372 0.09269 0.09695 0.00306 1.17443 0.81399 0.73787 0.56109 0.93276 0.87140 0.74908 0.19632 0.01687 0.02312 1.17462 0.81376 0.82282 0.21053 0.76042 0.89910 0.71858 0.07238 0.09598 0.08647 1.17464 0.81375 0.82362 0.21061 0.85514 0.72491 0.79188 0.09650 0.08662 0.09295 1.17454 0.81357 0.78671 0.38048 0.91624 0.73192 0.84888 0.05928 0.13129 0.06559 1.17430 0.81408 0.72171 0.82070 0.90963 0.78040 0.96609 0.15287 0.06326 0.31196 1.17430 0.81382 0.75406 0.43026 0.88031 0.82697 0.92916 -0.01515 0.13098 -0.28491 1.17436 0.81393 0.75564 0.54972 0.90506 0.79369 0.92477 0.11143 0.22639 0.09203 1.17438 0.81396 0.75647 0.55186 0.87643 0.77921 0.95985 0.07553 0.16413 0.20457 1.17437 0.81408 0.75501 0.52396 0.88322 0.79226 0.94952 0.03445 0.17229 0.15023 1.17438 0.81410 0.75595 0.52858 0.89534 0.79761 0.93016 0.11334 0.20778 0.01039 1.17442 0.81409 0.76075 0.53156 0.89975 0.78132 0.92614 0.15336 0.19638 -0.01798 0.50281 0.23860 0.50812 0.18618 0.50686 0.20332 0.50697 0.22019 0.43278 0.17362 0.45470 0.15043 0.52033 0.25809 0.51131 0.21507 0.51686 0.24117 0.51663 0.23945 0.51653 0.24007 -6.2517 1.1025 -2.1195 6.6927 -133.7742 -151.3706 -134.8812 5.8572 2.9097 -3.3007 6.2345 -11.3619 5.1274 5.8572 2.9097 -3.3007 -101.3936 -162.3496 10.2824 -27.6605 -76.0416 -2.8981 -21.4143 -38.1339 -4.3822 -0.6910 -3893.7505 -3843.0199 -968.8423 -108.6352 50.4656 -369.6469 -232.0811 63.0333 -189.3074 -1283.8443 -806.5875 -756.8439 -71.3684 -13.6734 -79.5181 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 0 353.58071919999986 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174291 0.000000 7.058226 2.272998 0.000000 7.845946 2.271678 2.242812 0.000000 5.003261 4.269983 4.896629 4.136327 0.000000 6.940946 3.019991 4.187112 2.646452 2.252231 0.000000 5.487607 2.924909 4.427057 3.969267 2.266797 2.261953 0.000000 5.598119 3.639991 2.909950 2.732792 2.726484 3.080771 3.700163 0.000000 3.264760 5.275677 4.529593 5.180899 3.414389 4.965850 4.471008 2.606251 0.000000 4.778559 4.607376 3.160291 4.882690 5.131815 5.784514 5.208770 3.320888 2.662631 0.000000 4.239153 3.059689 2.957287 3.862179 3.174108 3.814546 2.795221 2.535370 2.502276 2.432606 0.000000 5.375381 2.460299 2.458691 2.476091 2.466356 2.506660 2.514280 1.424998 2.980463 3.278230 1.590488 0.000000 2.805702 4.548118 4.357239 5.051050 3.006237 4.503127 3.399260 2.961598 1.476508 2.832143 1.583954 2.590763 0.000000 6.776855 1.424215 1.407403 1.390473 3.769781 2.798428 3.237692 2.379527 4.350603 3.796606 2.615433 1.567006 3.989904 0.000000 5.578269 2.879966 3.821100 3.046629 1.409185 1.396413 1.423849 2.457137 3.776786 4.726333 2.579006 1.594366 3.139685 2.561665 0.000000 4.762554 3.582773 2.648393 4.358985 4.642586 5.078664 4.232877 3.241939 2.990588 1.277099 1.550778 2.654189 2.527604 3.074539 3.997624 0.000000 1.874649 5.513531 5.347278 6.379216 4.347695 5.861026 4.353125 4.436063 2.502989 3.229592 2.568809 3.958210 1.534262 5.180329 4.468632 2.963097 0.000000 5.670093 3.684492 3.015144 4.975620 5.778431 5.888343 4.836975 4.537244 4.437295 2.402749 2.644267 3.714378 3.765447 3.651001 4.919332 1.488791 3.815485 0.000000 6.216322 3.242956 3.455840 5.078758 5.910654 5.734603 4.448075 5.156442 5.324108 3.711144 3.078748 4.022134 4.348688 3.761860 4.879909 2.566108 4.379685 1.423709 0.000000 6.412443 4.900126 3.817093 5.989173 7.073956 7.205671 6.258100 5.543276 5.258920 2.796168 3.919329 4.945681 4.833143 4.772690 6.267708 2.490104 4.671866 1.425313 2.455808 0.000000 7.328706 4.222340 4.491392 6.146828 7.264444 6.935103 5.633256 6.513653 6.678287 4.859207 4.486389 5.384357 5.702682 4.927659 6.184624 3.844819 5.548958 2.456510 1.409658 2.826142 0.000000 7.493224 5.594786 4.774444 6.916303 8.235321 8.190239 7.145907 6.821781 6.624260 4.202019 5.097763 6.102775 6.077627 5.734868 7.326239 3.793767 5.780108 2.458448 2.831713 1.405869 2.451757 0.000000 7.903593 5.313535 5.062846 6.988713 8.320746 8.075544 6.882838 7.241742 7.238761 5.058279 5.328928 6.288897 6.445947 5.803285 7.293616 4.325139 6.157157 2.837856 2.448205 2.444274 1.414360 1.416905 0.000000 4.446680 2.833935 3.433712 4.217229 3.407222 3.848094 2.277801 3.422538 3.432285 3.302638 1.100255 2.184175 2.188184 2.927692 2.645768 2.179887 2.777778 2.704892 2.615569 4.100132 3.962250 5.063957 5.010391 0.000000 2.862445 4.760478 4.960398 5.207723 2.244094 4.084993 2.935244 3.177324 2.054124 3.888414 2.218353 2.784161 1.100456 4.296738 2.736827 3.494265 2.155904 4.661458 5.019204 5.830776 6.370393 7.024520 7.257448 2.531798 0.000000 2.419082 5.862816 5.332000 6.687901 5.201400 6.568904 5.189224 4.759737 2.745601 2.726908 2.947094 4.400556 2.208760 5.453231 5.208409 2.741435 1.099866 3.477011 4.301737 4.029832 5.367554 5.150816 5.730064 3.301277 3.087046 0.000000 2.417740 5.345044 5.554340 6.569972 4.587554 5.907799 4.075034 4.993606 3.454873 3.849262 2.762442 4.220410 2.186418 5.303171 4.537242 3.249173 1.101505 3.741184 3.959057 4.696493 5.018266 5.615940 5.754042 2.518943 2.562883 1.809228 0.000000 4.784560 4.399042 3.603785 3.747080 2.763154 3.778896 4.016061 1.024043 1.669127 3.035778 2.507521 1.991279 2.378983 3.233033 2.900728 3.185270 3.814569 4.627306 5.391324 5.565957 6.777785 6.915257 7.440204 3.498707 2.651862 4.123371 4.537891 0.000000 3.681690 5.357342 4.243188 5.280163 4.254543 5.529390 5.051317 2.871553 1.009273 1.856813 2.630799 3.264989 2.005253 4.385871 4.378654 2.546838 2.693142 3.960201 5.051614 4.564993 6.338467 5.956427 6.722550 3.634562 2.877360 2.525188 3.664795 2.064979 0.000000 6.054507 2.590782 3.468314 4.639731 5.172118 4.900948 3.477919 4.831927 5.194275 4.095462 2.749747 3.528481 4.066042 3.347237 4.085761 2.830175 4.280141 2.199814 1.094007 3.458069 2.157986 3.925189 3.428694 2.000455 4.523836 4.476776 3.759960 5.134631 5.127262 0.000000 6.351326 5.520243 4.062736 6.254529 7.273481 7.570763 6.784841 5.494325 5.014068 2.422106 4.195877 5.169884 4.886616 5.122679 6.606587 2.652883 4.741706 2.169565 3.438401 1.094531 3.920427 2.183767 3.444966 4.619897 5.955362 3.943015 4.999326 5.402372 4.176224 4.354509 0.000000 7.935791 4.437808 5.156811 6.539220 7.625191 7.133581 5.758955 7.158135 7.449082 5.833483 5.126684 5.918813 6.356384 5.396510 6.491871 4.733650 6.214611 3.446904 2.171856 3.920800 1.094692 3.444084 2.179234 4.425382 6.890101 6.167206 5.545855 7.485251 7.210095 2.475395 5.015055 0.000000 8.201705 6.604994 5.593175 7.787465 9.211612 9.197815 8.213716 7.652481 7.363347 4.845276 6.056762 7.049540 6.945169 6.665350 8.338278 4.660890 6.576176 3.450013 3.926579 2.171211 3.443801 1.094872 2.181567 6.101247 7.937991 5.828352 6.481103 7.706621 6.607559 5.019974 2.520270 4.348800 0.000000 8.858261 6.180308 6.027443 7.902461 9.347223 9.016893 7.805454 8.309590 8.326710 6.127593 6.400388 7.334665 7.511293 6.770590 8.287973 5.420482 7.157305 3.933336 3.439445 3.436501 2.178993 2.182311 1.095481 6.022586 8.301477 6.719110 6.692201 8.530480 7.803508 4.327545 4.352946 2.509500 2.513539 0.000000 0.2552259 0.2179500 0.1465434 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 11706 LenP2D= 37256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.40D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1784.80134387166 -1784.75066194757 0.050681924093 -1785.12498354702 -0.374321599458 -1785.14482933025 -0.019845783227 -1785.19299756017 -0.048168229917 -1785.19693558334 -0.003938023174 -1785.19715281127 -0.000217227929 -1785.19718456229 -0.000031751021 -1785.19719045823 -0.000005895935 -1785.19715311934 0.000037338886 -1785.19715517047 -0.000002051132 -1785.19715447258 0.000000697890 -1785.19715540817 -0.000000935583 -1785.19715544020 -0.000000032034 -1785.19715544139 -0.000000001191 -1785.19715544147 -0.000000000078 -1785.19715544153 -0.000000000062 -1785.19715544 17 1.780065795541e+03 -9.103264402181e+03 3.094508724383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. -2.45962135e+00 4.33745008e-01 -8.33882087e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013537383 0.038921187 0.007134856 -0.035573727 0.006103169 -0.065239420 -0.038983151 0.002106707 0.057477436 0.047202592 -0.043171588 0.008029195 0.041919420 0.043466596 0.036765618 0.022212440 -0.059239372 -0.009482304 -0.034242052 0.032933860 -0.059565053 0.010857398 0.010471030 0.036827962 0.011162093 0.000430132 0.039260186 -0.005057779 0.023644034 0.077339985 -0.008579602 0.005445360 -0.023324205 0.003488392 -0.008557607 -0.005499621 0.002169726 -0.002565319 -0.016470415 0.018028613 0.025353146 -0.000534278 -0.022729703 -0.007143141 0.015509279 0.000285783 -0.023580607 -0.068884190 -0.018648235 -0.022165625 -0.013219921 0.004815110 0.003031965 0.004802811 0.006552726 0.002687811 -0.006797307 -0.003559154 -0.000360100 0.011603725 -0.002605212 0.000364347 -0.010784416 -0.003933865 -0.003016252 0.010759224 -0.009145808 -0.004317010 -0.007124493 0.007314067 -0.002065124 0.011934256 -0.010873736 -0.001303078 -0.001632520 0.005195699 -0.001282273 -0.001736032 0.002685948 -0.001736211 0.001838392 -0.003112923 -0.010550494 -0.013906760 0.004523128 -0.001463392 -0.009376148 -0.001274849 -0.000066673 -0.002906580 0.001294909 0.000242160 -0.000184923 -0.000573125 0.000266265 -0.003294355 -0.001976254 -0.001583905 0.001873635 -0.002376250 -0.001299996 -0.001193619 0.077339985 0.022511777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1785.25215058712 -1785.25218865806 -0.000038070947 -1785.25218462623 0.000004031835 -1785.25218933799 -0.000004711759 -1785.25218943329 -0.000000095302 -1785.25218945989 -0.000000026603 -1785.25218946111 -0.000000001217 -1785.25218946118 -0.000000000065 -1785.25218946117 0.000000000002 -1785.25218946 9 1.778153914033e+03 -8.993806206809e+03 3.040913186786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. (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 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 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 -100.704514 -24.332921 -24.332231 -24.331061 -24.330825 -24.330781 -24.326974 -18.803757 -18.802087 -18.795560 -10.180467 -10.179944 -10.059792 -10.039874 -10.009989 -9.983096 -9.981895 -9.957641 -9.951269 -9.948933 -9.944298 -9.943935 -9.942997 -9.183110 -7.009362 -6.995051 -6.994697 -1.223189 -1.217338 -1.144701 -1.142205 -1.140086 -1.139239 -1.005996 -0.988439 -0.965954 -0.818443 -0.802855 -0.784394 -0.739466 -0.722648 -0.714253 -0.673011 -0.667512 -0.621976 -0.607413 -0.595982 -0.579006 -0.565742 -0.553562 -0.552858 -0.540699 -0.534131 -0.528119 -0.508753 -0.496259 -0.493406 -0.471033 -0.457934 -0.450635 -0.442904 -0.438580 -0.422808 -0.419679 -0.418121 -0.416282 -0.413787 -0.409304 -0.403991 -0.402454 -0.395084 -0.389708 -0.387936 -0.382910 -0.377388 -0.375446 -0.373355 -0.369408 -0.366602 -0.364737 -0.351573 -0.349699 -0.346128 -0.336497 -0.317633 -0.278020 -0.273163 -0.268549 -0.266388 -0.264647 -0.262296 -0.249687 -0.141065 -0.075184 -0.052805 -0.043387 -0.029538 -0.009637 0.011647 0.014008 0.016853 0.035643 0.041131 0.057973 0.063782 0.071940 0.082627 0.093049 0.101435 0.106794 0.113440 0.118671 0.120099 0.126717 0.131805 0.145130 0.149885 0.160601 0.163169 0.170352 0.181941 0.187523 0.193862 0.208977 0.215618 0.224076 0.228690 0.238449 0.248525 0.252714 0.254917 0.267828 0.279362 0.290272 0.296780 0.310481 0.312281 0.317339 0.321302 0.330581 0.336364 0.345242 0.350158 0.352635 0.360878 0.366514 0.374451 0.379839 0.383032 0.391677 0.400151 0.419212 0.428887 0.443819 0.454221 0.461911 0.468573 0.478347 0.482815 0.506290 0.514897 0.533635 0.555047 0.577421 0.584227 0.588635 0.607525 0.624968 0.634049 0.654741 0.660743 0.677827 0.688269 0.694205 0.715977 0.722901 0.726821 0.735628 0.765832 0.778379 0.780699 0.789173 0.800421 0.833124 0.848894 0.858762 0.868459 0.881145 0.882029 0.892344 0.903810 0.926496 0.931014 0.938066 0.946160 0.967159 0.986505 0.997805 1.002910 1.007731 1.025953 1.036007 1.044871 1.054685 1.062914 1.072610 1.087610 1.105386 1.123244 1.128539 1.141895 1.160676 1.167270 1.170973 1.198524 1.202637 1.212225 1.236708 1.264728 1.296085 1.330734 1.378458 1.458041 1.475511 1.684359 1.717660 1.779215 1.839699 1.883507 1.900924 1.932767 2.131167 2.198647 5.888944 5.896417 5.912836 8.689272 22.216191 22.310174 22.352374 22.450407 22.508058 22.517949 22.533926 22.570404 22.591361 22.633931 22.645448 22.663235 22.739500 41.480716 41.530400 41.547941 52.901152 52.918808 52.935704 52.954246 53.011162 53.050380 217.568741 137.017085 37.166560 37.166158 37.166528 37.165980 37.165973 37.165841 29.117371 29.116495 29.115990 15.964155 15.964459 15.958887 15.955232 15.959124 15.956544 15.955138 15.953297 15.954092 15.955866 15.955179 15.954187 15.955531 21.398471 20.479234 20.497774 20.498310 3.249051 3.324621 3.845140 3.852405 3.890907 3.888368 2.401722 2.557637 2.618851 1.531632 1.925622 2.231052 1.938208 1.860829 1.639722 2.666651 2.236244 1.982017 2.404474 1.536421 1.540575 2.050803 2.489227 2.424800 2.741277 2.041094 2.254787 1.808142 1.752170 1.873060 1.395676 1.583299 1.429040 1.556918 1.551900 2.872702 2.528511 2.394241 2.848025 2.009357 1.880120 2.467493 2.352371 2.369501 2.775932 2.936824 3.116523 2.518293 2.889403 3.068938 3.184053 2.526937 3.198070 1.649521 1.550956 1.955907 1.443088 2.210644 2.429602 2.192099 1.801544 2.143625 1.223521 2.348959 2.436389 1.852806 1.399275 2.299504 1.971191 3.021357 3.195657 3.679436 3.046253 3.410742 2.742447 3.609441 1.855835 1.543458 1.661955 1.682837 1.676960 1.218523 1.593734 1.719836 1.758680 1.973115 2.657023 1.521646 2.130164 1.936087 2.003143 1.944964 1.608324 2.022044 1.657475 1.699755 1.810406 2.148830 1.994582 1.545046 1.822697 1.951498 1.488005 1.398925 1.626589 1.538821 1.703041 1.740791 1.741383 1.916607 1.823024 1.744722 2.051994 1.706635 1.774146 1.881973 1.761853 1.967711 2.107282 1.994870 1.927832 1.839402 2.109166 2.206713 2.212388 2.035727 2.085395 2.155611 2.100184 1.962713 2.021295 2.000224 2.266134 2.157436 2.295218 2.485490 2.154941 2.272221 3.432117 2.261772 2.304328 2.623842 2.526252 2.636288 2.848573 3.016231 2.850421 2.914980 2.772001 2.725418 3.034822 2.756398 2.924114 2.980583 3.036312 3.004802 2.951653 3.117091 2.978103 3.016134 3.018681 2.927546 3.007716 3.107259 3.080262 3.109987 3.091593 3.163778 3.236772 3.277194 3.135606 3.055771 3.173172 3.322989 3.247167 3.351271 3.124572 3.160051 3.110053 3.141070 2.833022 3.026209 3.191990 3.202209 3.096492 3.035028 3.428267 3.155592 3.321340 3.164957 3.332581 3.073298 3.381657 3.090209 3.216652 3.131939 3.099824 5.015087 5.275753 5.274256 6.284267 6.392829 6.415749 6.481716 6.415232 6.551667 16.519275 16.531682 16.562435 34.783275 57.398805 57.401948 57.392792 57.407746 57.410841 57.405703 57.403090 57.398672 57.392876 57.386338 57.396488 57.396696 57.380745 105.847511 105.840913 105.844097 135.438200 135.434547 135.434481 135.430702 135.435501 135.429632 561.767366 1.778153914033D+03 PT9592.500S 2018-04-23T04:38:16.000+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 34 Cl F F F F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H 0.039451 -0.130027 -0.112053 -0.099885 -0.113894 -0.104145 -0.130600 -0.408465 -0.439978 -0.190161 -0.350359 -0.034104 -0.076947 0.345339 0.329387 0.091515 -0.714979 0.360205 -0.347020 -0.356401 -0.249378 -0.227628 -0.219790 0.258596 0.305699 0.289816 0.272841 0.393598 0.394866 0.221575 0.273624 0.241976 0.243918 0.243408 0.00000 -24.33078 -24.32697 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97427 1.01168 1.08693 0.92460 1.79952 1.78442 1.80324 0.22780 0.22911 0.22754 0.87972 0.68632 0.92703 0.90160 0.61760 0.96508 1.13103 0.86122 1.03051 0.91463 1.36466 1.40669 1.13625 0.47436 0.49583 0.35002 1.13103 0.86120 1.03241 0.91371 1.22896 1.39984 1.28056 0.38659 0.48372 0.42000 1.13104 0.86118 1.03485 0.90944 1.26078 1.24712 1.40093 0.39764 0.38770 0.48119 1.13103 0.86121 1.03246 0.91090 1.28426 1.22731 1.39742 0.42436 0.39166 0.48087 1.13104 0.86119 1.03487 0.90592 1.29709 1.21663 1.39576 0.42332 0.37817 0.47547 1.13103 0.86123 1.03089 0.91188 1.35598 1.38088 1.17130 0.46951 0.48490 0.36083 1.13231 0.85941 0.94249 0.92598 1.25223 1.17253 1.02637 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0.81409 0.75520 0.53559 0.90212 0.76797 0.93818 -0.01729 0.22385 0.15275 1.17441 0.81413 0.75578 0.53996 0.92989 0.76267 0.91472 0.10328 0.20991 0.01641 1.17446 0.81411 0.76164 0.54394 0.93284 0.74239 0.91139 0.12275 0.21847 -0.00333 0.51058 0.21031 0.51216 0.17750 0.50864 0.20485 0.50793 0.22190 0.44236 0.17793 0.45526 0.15671 0.51630 0.24291 0.50953 0.20640 0.51422 0.24363 0.51421 0.24307 0.51417 0.24263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H -0.014331 -0.165186 -0.138029 -0.111859 -0.141470 -0.119454 -0.158434 -0.388170 -0.439592 -0.250873 -0.383497 0.026748 -0.067299 0.374732 0.370435 0.142124 -0.653814 0.326936 -0.342713 -0.346359 -0.246853 -0.221158 -0.218663 0.279102 0.310332 0.286511 0.270164 0.379709 0.388026 0.240789 0.284068 0.242152 0.242722 0.243204 0.00000 -2.70607349e+00 1.40634746e-01 -8.86662561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8782 0.3575 -2.2537 7.2468 -129.9985 -155.5405 -138.2314 3.3864 1.8439 -0.3316 11.2583 -14.2837 3.0254 3.3864 1.8439 -0.3316 -142.8805 -177.3085 19.2163 -21.9460 -64.2066 3.2664 -28.2109 -44.1119 -3.4736 -11.4466 -4014.3717 -3799.5282 -1099.5779 -47.4829 69.0872 -263.1720 -265.0040 98.9037 -206.6971 -1368.5796 -880.4146 -778.9279 -45.6727 4.4702 -50.7315 0 -1785.2521895 6.299E-9 2.157E-5 8.3702633,-10.6195695,2.2493062,2.5176988,1.3709157,-0.2465065 C01 [X(C13H11Cl1F6O3)] -2.7060735 0.1406347 -0.8866626 @ -0.000000215 0.000014585 0.000005188 -0.000001643 -0.000004643 -0.000030455 -0.000015452 -0.000005305 0.000012965 0.000014440 0.000022761 -0.000011997 0.000014753 0.000043923 -0.000006676 -0.000009532 0.000013726 -0.000000098 0.000005269 0.000012160 -0.000021908 0.000049925 0.000026793 -0.000020261 -0.000011702 -0.000042612 -0.000021058 0.000009949 0.000043986 -0.000002095 -0.000053990 0.000031741 0.000004568 0.000003050 -0.000019792 -0.000047450 -0.000009538 -0.000013618 -0.000008260 0.000012370 -0.000009679 0.000021428 -0.000003119 -0.000025012 -0.000004275 0.000023776 -0.000084743 0.000020725 -0.000034647 0.000002531 -0.000016856 0.000044154 0.000009878 -0.000030437 0.000012563 0.000017719 0.000039401 -0.000025300 -0.000006829 0.000009692 0.000002110 -0.000004509 0.000013357 0.000002576 -0.000008341 0.000021936 -0.000010833 -0.000016791 0.000001007 -0.000026121 0.000013905 -0.000031722 0.000011530 -0.000007039 0.000010325 -0.000006736 0.000007057 0.000002710 -0.000020304 0.000002135 0.000004137 -0.000017875 0.000013616 0.000064857 0.000010586 -0.000001533 0.000000051 0.000010218 0.000012145 -0.000013115 0.000008984 -0.000006211 0.000008422 0.000003654 -0.000005749 0.000004330 0.000007360 -0.000015127 0.000012928 -0.000000257 -0.000011131 0.000008639 353.58071919999986 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294324 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H11ClF6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.58071919999986 0 1 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15996.inp" -scrdir="/scratch/" chk=000294324-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 000294324 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000513 0.000108 0.096981 0.029039 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.363034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2389.4868554175 260 608 260 92 92 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.58071919999986 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174291 0.000000 7.058226 2.272998 0.000000 7.845946 2.271679 2.242812 0.000000 5.003261 4.269983 4.896629 4.136327 0.000000 6.940946 3.019991 4.187112 2.646453 2.252231 0.000000 5.487607 2.924910 4.427056 3.969267 2.266797 2.261953 0.000000 5.598120 3.639991 2.909950 2.732791 2.726484 3.080771 3.700164 0.000000 3.264761 5.275677 4.529593 5.180899 3.414389 4.965850 4.471008 2.606251 0.000000 4.778560 4.607376 3.160291 4.882690 5.131816 5.784514 5.208770 3.320888 2.662631 0.000000 4.239153 3.059689 2.957287 3.862180 3.174109 3.814546 2.795221 2.535371 2.502276 2.432607 0.000000 5.375381 2.460300 2.458691 2.476091 2.466356 2.506660 2.514280 1.424998 2.980463 3.278230 1.590488 0.000000 2.805702 4.548118 4.357238 5.051050 3.006237 4.503127 3.399260 2.961597 1.476508 2.832143 1.583954 2.590763 0.000000 6.776855 1.424215 1.407403 1.390473 3.769781 2.798428 3.237692 2.379527 4.350602 3.796606 2.615433 1.567006 3.989904 0.000000 5.578269 2.879967 3.821100 3.046629 1.409184 1.396414 1.423849 2.457137 3.776785 4.726333 2.579006 1.594366 3.139685 2.561665 0.000000 4.762554 3.582773 2.648392 4.358984 4.642586 5.078664 4.232877 3.241939 2.990588 1.277099 1.550778 2.654189 2.527604 3.074539 3.997623 0.000000 1.874650 5.513531 5.347277 6.379216 4.347696 5.861026 4.353125 4.436063 2.502989 3.229592 2.568808 3.958210 1.534262 5.180328 4.468631 2.963097 0.000000 5.670093 3.684493 3.015144 4.975620 5.778431 5.888344 4.836976 4.537245 4.437295 2.402749 2.644267 3.714379 3.765448 3.651002 4.919333 1.488792 3.815484 0.000000 6.216323 3.242956 3.455839 5.078758 5.910654 5.734604 4.448076 5.156442 5.324109 3.711144 3.078748 4.022135 4.348689 3.761860 4.879909 2.566108 4.379685 1.423709 0.000000 6.412443 4.900126 3.817092 5.989173 7.073956 7.205671 6.258101 5.543276 5.258920 2.796168 3.919329 4.945682 4.833143 4.772690 6.267707 2.490104 4.671865 1.425313 2.455808 0.000000 7.328706 4.222340 4.491392 6.146829 7.264445 6.935104 5.633256 6.513653 6.678288 4.859207 4.486389 5.384358 5.702682 4.927660 6.184625 3.844819 5.548958 2.456510 1.409658 2.826142 0.000000 7.493225 5.594786 4.774444 6.916303 8.235322 8.190240 7.145907 6.821781 6.624260 4.202020 5.097763 6.102776 6.077627 5.734869 7.326240 3.793768 5.780108 2.458448 2.831714 1.405869 2.451757 0.000000 7.903593 5.313534 5.062845 6.988712 8.320746 8.075544 6.882839 7.241742 7.238761 5.058279 5.328927 6.288898 6.445947 5.803285 7.293616 4.325140 6.157157 2.837856 2.448204 2.444274 1.414360 1.416905 0.000000 4.446680 2.833935 3.433711 4.217230 3.407222 3.848094 2.277801 3.422539 3.432285 3.302639 1.100255 2.184176 2.188185 2.927692 2.645768 2.179887 2.777778 2.704892 2.615569 4.100132 3.962250 5.063958 5.010391 0.000000 2.862444 4.760479 4.960398 5.207724 2.244094 4.084994 2.935244 3.177324 2.054124 3.888414 2.218353 2.784161 1.100456 4.296739 2.736827 3.494264 2.155904 4.661458 5.019204 5.830776 6.370393 7.024520 7.257448 2.531799 0.000000 2.419082 5.862816 5.332000 6.687901 5.201400 6.568904 5.189223 4.759738 2.745602 2.726909 2.947094 4.400556 2.208760 5.453231 5.208409 2.741435 1.099865 3.477011 4.301737 4.029833 5.367554 5.150817 5.730064 3.301277 3.087046 0.000000 2.417740 5.345044 5.554339 6.569971 4.587555 5.907799 4.075034 4.993607 3.454874 3.849262 2.762441 4.220409 2.186418 5.303171 4.537242 3.249172 1.101505 3.741184 3.959057 4.696493 5.018265 5.615940 5.754042 2.518943 2.562883 1.809227 0.000000 4.784561 4.399043 3.603785 3.747080 2.763154 3.778896 4.016061 1.024043 1.669128 3.035778 2.507522 1.991278 2.378983 3.233032 2.900728 3.185269 3.814569 4.627306 5.391325 5.565957 6.777785 6.915258 7.440204 3.498707 2.651862 4.123372 4.537892 0.000000 3.681691 5.357342 4.243187 5.280162 4.254544 5.529390 5.051317 2.871553 1.009273 1.856812 2.630799 3.264988 2.005253 4.385871 4.378654 2.546837 2.693141 3.960201 5.051614 4.564993 6.338467 5.956427 6.722550 3.634563 2.877360 2.525188 3.664795 2.064980 0.000000 6.054507 2.590782 3.468313 4.639732 5.172118 4.900948 3.477919 4.831928 5.194275 4.095463 2.749748 3.528482 4.066042 3.347237 4.085762 2.830176 4.280142 2.199814 1.094007 3.458069 2.157986 3.925189 3.428694 2.000455 4.523837 4.476776 3.759960 5.134632 5.127263 0.000000 6.351326 5.520243 4.062736 6.254529 7.273482 7.570763 6.784842 5.494326 5.014068 2.422107 4.195877 5.169885 4.886616 5.122679 6.606587 2.652884 4.741705 2.169565 3.438400 1.094531 3.920427 2.183767 3.444965 4.619897 5.955362 3.943015 4.999326 5.402373 4.176223 4.354509 0.000000 7.935791 4.437808 5.156811 6.539220 7.625192 7.133581 5.758956 7.158135 7.449082 5.833483 5.126683 5.918813 6.356385 5.396511 6.491871 4.733651 6.214611 3.446905 2.171856 3.920800 1.094693 3.444084 2.179234 4.425382 6.890101 6.167206 5.545854 7.485251 7.210095 2.475395 5.015056 0.000000 8.201705 6.604994 5.593174 7.787465 9.211611 9.197815 8.213715 7.652480 7.363347 4.845276 6.056761 7.049540 6.945169 6.665350 8.338277 4.660889 6.576175 3.450012 3.926578 2.171211 3.443800 1.094871 2.181566 6.101246 7.937990 5.828351 6.481102 7.706621 6.607558 5.019974 2.520270 4.348799 0.000000 8.858261 6.180307 6.027442 7.902461 9.347223 9.016893 7.805454 8.309590 8.326710 6.127593 6.400388 7.334665 7.511293 6.770590 8.287973 5.420482 7.157304 3.933336 3.439444 3.436501 2.178993 2.182310 1.095481 6.022585 8.301477 6.719110 6.692200 8.530479 7.803507 4.327545 4.352945 2.509500 2.513538 0.000000 C13H11ClF6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.58071919999986 AuxInfo=1/0/N:23,21,22,19,20,17,18,13,11,16,12,14,15,1,2,3,4,5,6,7,9,10,8/E:(2,3)(4,5)(12,13)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.3,22.1/rA:34ClFFFFFFOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;s8s11;s9s11;s2s3s4s12;s5s6s7s12;s10s11;s1s13;s16;s18;s18;s19;s20;s21s22;s11;s13;s17;s17;s8;s9;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2552259 0.2179500 0.1465434 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= 13530 NPrTT= 69893 LenC2= 11706 LenP2D= 37256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.40D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 253 254 254 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1784.83186847717 -1784.62503482574 0.206833651434 -1785.15661651929 -0.531581693546 -1785.15190840720 0.004708112087 -1785.22933008921 -0.077421682011 -1785.25121958874 -0.021889499530 -1785.25215602762 -0.000936438875 -1785.25228134100 -0.000125313380 -1785.25229436575 -0.000013024754 -1785.25218760537 0.000106760378 -1785.25218900600 -0.000001400631 -1785.25218821169 0.000000794313 -1785.25218997681 -0.000001765122 -1785.25219010347 -0.000000126662 -1785.25219010937 -0.000000005894 -1785.25219010964 -0.000000000270 -1785.25219010954 0.000000000101 -1785.25219010965 -0.000000000116 -1785.25219011 18 1.778153907618e+03 -8.993805852330e+03 3.040912899185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224962 IEndB= 224962 NGot= 402653184 MDV= 402512723 LenX= 402512723 LenY= 402444682 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652580 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= 780000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.89D+02 8.77D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 7.67D+01 1.47D+00. 102 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.57D-01 6.43D-02. 102 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.94D-04 1.55D-03. 91 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 7.68D-08 2.88D-05. 17 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.79D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.51D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-15 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.239 10.154 142.812 15.124 15.325 139.839 361.588 21.555 228.599 45.780 58.010 311.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4872.200S 2018-04-23T04:58:43.000+02:00 -100.70452 -24.33294 -24.33224 -24.33106 -24.33082 -24.33079 -24.32698 -18.80375 -18.80210 -18.79557 -10.18047 -10.17995 -10.05979 -10.03989 -10.00999 -9.98309 -9.98189 -9.95764 -9.95126 -9.94893 -9.94429 -9.94393 -9.94299 -9.18311 -7.00936 -6.99506 -6.99470 -1.22319 -1.21734 -1.14471 -1.14221 -1.14009 -1.13924 -1.00600 -0.98844 -0.96595 -0.81844 -0.80285 -0.78439 -0.73947 -0.72265 -0.71425 -0.67302 -0.66751 -0.62198 -0.60741 -0.59598 -0.57901 -0.56575 -0.55357 -0.55286 -0.54070 -0.53413 -0.52812 -0.50876 -0.49626 -0.49341 -0.47103 -0.45793 -0.45064 -0.44290 -0.43858 -0.42281 -0.41968 -0.41812 -0.41629 -0.41379 -0.40931 -0.40400 -0.40246 -0.39508 -0.38971 -0.38794 -0.38291 -0.37739 -0.37545 -0.37336 -0.36941 -0.36660 -0.36474 -0.35157 -0.34970 -0.34613 -0.33650 -0.31763 -0.27802 -0.27317 -0.26855 -0.26639 -0.26465 -0.26229 -0.24969 -0.14106 -0.07518 -0.05281 -0.04339 -0.02954 -0.00963 0.01164 0.01401 0.01687 0.03564 0.04112 0.05798 0.06380 0.07194 0.08264 0.09305 0.10144 0.10679 0.11347 0.11866 0.12010 0.12672 0.13181 0.14513 0.14989 0.16061 0.16315 0.17036 0.18196 0.18755 0.19386 0.20902 0.21561 0.22409 0.22865 0.23846 0.24854 0.25273 0.25494 0.26781 0.27937 0.29032 0.29677 0.31049 0.31225 0.31735 0.32129 0.33052 0.33638 0.34523 0.35016 0.35266 0.36087 0.36649 0.37443 0.37986 0.38303 0.39166 0.40012 0.41922 0.42888 0.44381 0.45417 0.46191 0.46856 0.47833 0.48277 0.50629 0.51491 0.53367 0.55506 0.57742 0.58425 0.58863 0.60752 0.62493 0.63403 0.65474 0.66073 0.67784 0.68826 0.69419 0.71596 0.72291 0.72677 0.73561 0.76582 0.77836 0.78068 0.78916 0.80043 0.83316 0.84887 0.85875 0.86849 0.88115 0.88204 0.89234 0.90379 0.92650 0.93101 0.93805 0.94616 0.96716 0.98650 0.99779 1.00290 1.00772 1.02598 1.03599 1.04487 1.05468 1.06292 1.07264 1.08761 1.10539 1.12324 1.12853 1.14189 1.16067 1.16728 1.17098 1.19853 1.20264 1.21224 1.23672 1.26473 1.29610 1.33076 1.37847 1.45803 1.47551 1.68437 1.71764 1.77922 1.83967 1.88349 1.90095 1.93280 2.13116 2.19865 5.88900 5.89639 5.91283 8.68927 22.21619 22.31017 22.35237 22.45041 22.50806 22.51795 22.53393 22.57041 22.59137 22.63394 22.64545 22.66324 22.73951 41.48072 41.53039 41.54793 52.90114 52.91881 52.93570 52.95424 53.01115 53.05038 217.56874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H -0.014336 -0.165206 -0.138056 -0.111838 -0.141415 -0.119467 -0.158439 -0.388163 -0.439559 -0.250695 -0.382073 0.026451 -0.067782 0.374763 0.370289 0.141479 -0.653782 0.327025 -0.342794 -0.346332 -0.246847 -0.221159 -0.218687 0.278882 0.310378 0.286517 0.270182 0.379731 0.388055 0.240742 0.284078 0.242146 0.242712 0.243200 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 Cl F F F F F F O O O C C C C C C C C C C C C C -0.014336 -0.165206 -0.138056 -0.111838 -0.141415 -0.119467 -0.158439 -0.008432 -0.051504 -0.250695 -0.103191 0.026451 0.242596 0.374763 0.370289 0.141479 -0.097084 0.327025 -0.102052 -0.062254 -0.004701 0.021553 0.024513 0.00000 -2.54597367e+00 6.56909586e-01 -1.10216033e+00 2.09239463e+02 1.01538589e+01 1.42812304e+02 1.51236628e+01 1.53254215e+01 1.39838550e+02 -7.3332 -0.0015 -0.0003 0.0013 3.6228 8.0199 17.5957 29.8147 44.2641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3604 29.7143 44.2409 54.2372 60.2746 75.8711 85.5301 129.5590 133.8850 151.1239 161.4652 165.6899 177.7884 198.2373 218.9467 252.3011 255.6281 266.8957 284.3273 296.3003 304.4818 334.6651 362.1903 398.0490 409.3332 428.0232 458.7473 459.2368 474.5614 480.8076 485.1589 512.7275 552.3187 602.0611 606.4754 612.5158 632.1237 656.3112 687.5869 697.3346 710.4599 762.7297 802.8568 823.6823 827.8669 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