Gaussian 09 GINC-KIMIK2026 CBGUSER 000296473 EM64L-G09RevD.01 22-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 370.0732095999998 0 1 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12232.inp" -scrdir="/scratch/" chk=000296473.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296473 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 35 35 19 19 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 23 23 24 22 22 22 17 18 12 14 15 16 19 20 19 21 20 23 21 24 13 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 22 21 24 1.7036 1.7045 1.3349 1.3438 1.3427 1.4425 1.441 1.5006 1.5008 1.5017 1.4794 1.4164 1.3948 1.3552 1.3936 1.3764 1.3349 1.3754 1.3315 1.538 1.1125 1.1136 1.5351 1.1079 1.1111 1.5365 1.1135 1.1108 1.5375 1.1114 1.1105 1.1245 1.1106 1.1042 1.1042 1.1043 1.1041 1.5039 1.4629 1.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 12 12 14 16 16 19 19 20 21 7 7 7 13 13 25 12 12 12 16 16 27 7 7 7 17 17 29 7 7 7 18 18 31 8 8 8 13 13 33 6 6 6 14 14 35 6 6 6 15 15 37 8 8 9 8 8 10 9 9 11 3 3 3 4 4 5 1 1 10 2 2 11 6 7 7 7 8 8 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 18 17 17 17 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 19 19 23 23 20 20 24 24 21 21 7 7 7 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 9 9 9 8 8 10 10 1 1 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 23 23 23 23 17 17 17 18 18 18 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 21 21 20 20 23 23 21 21 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 21 21 21 21 24 24 24 24 14 35 36 15 37 38 13 25 26 13 25 26 17 29 30 17 29 30 18 31 32 18 31 32 13 33 34 13 33 34 9 22 9 22 10 21 10 21 8 22 11 20 8 21 1 24 9 20 2 23 16 27 28 16 27 28 16 27 28 8 33 34 8 33 34 8 33 34 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 3 4 5 3 4 5 9 11 9 11 2 11 2 11 -58.543 -178.2964 64.8333 58.8411 -64.4206 178.5615 -68.4848 54.3809 171.9195 169.2534 -67.881 49.6576 178.9802 60.0433 -58.8528 -58.5806 -177.5176 63.5863 -177.8814 60.3267 -58.6878 58.8508 -62.9412 178.0444 100.2465 -139.4261 -23.5761 -76.0376 44.2898 160.1399 -178.0379 2.9957 -1.205 179.8286 -2.1153 178.0992 -179.1556 1.0588 0.7957 179.7774 179.9792 -0.0791 -179.3224 0.4316 -179.945 -0.1159 -179.876 0.1881 -179.9598 0.1209 -52.162 -174.6653 69.5411 -177.4217 60.075 -55.7185 66.5198 -55.9835 -171.777 176.038 56.6446 -60.6518 -62.444 178.1626 60.8662 54.1967 -65.1967 177.5069 57.5743 171.2747 -64.1714 175.9673 -70.3322 54.2217 -66.4266 47.2739 171.8278 -58.1787 63.5019 -171.869 65.5986 -172.7208 -48.0917 -176.6595 -54.9789 69.6502 -175.4958 -55.0431 63.8347 5.6302 126.083 -115.0392 -0.6435 179.3045 179.5528 -0.4993 -0.2611 179.659 179.9094 -0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13258 LenP2D= 40778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00281 0.00528 0.00537 0.00578 0.00707 0.00729 0.01169 0.01191 0.01280 0.01510 0.01653 0.01688 0.01794 0.01833 0.01909 0.01928 0.02329 0.03080 0.03512 0.03908 0.04061 0.04349 0.04470 0.04902 0.04980 0.05034 0.05265 0.05455 0.05551 0.05758 0.06202 0.06256 0.07880 0.08543 0.08854 0.08972 0.09187 0.09275 0.09392 0.10474 0.10757 0.10889 0.11557 0.11892 0.11929 0.12607 0.12885 0.13217 0.14985 0.16228 0.18168 0.20539 0.21463 0.21775 0.22302 0.24507 0.24760 0.24959 0.24995 0.25000 0.25000 0.25003 0.25040 0.25139 0.25395 0.26443 0.26690 0.27604 0.28762 0.29091 0.30490 0.30872 0.31149 0.31440 0.31799 0.32165 0.32299 0.32306 0.32409 0.32476 0.32493 0.32525 0.32549 0.32776 0.33133 0.33209 0.33229 0.33282 0.33477 0.33925 0.34195 0.35166 0.35544 0.38069 0.38257 0.40390 0.40899 0.43928 0.46226 0.47759 0.48827 0.51188 0.52374 0.55696 0.56417 0.56910 0.58094 RFO step: Lambda=-7.65826486D-08. 1 2 0.00111293 0.00000041 0.00000020 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.40901 3.41568 2.62012 2.69934 2.69552 2.78225 2.77999 2.80371 2.81532 2.81196 2.80258 2.65893 2.62375 2.54988 2.63653 2.55746 2.53577 2.57435 2.52644 2.92097 2.11458 2.09355 2.91871 2.08839 2.08892 2.90479 2.08743 2.11387 2.90521 2.11407 2.09174 2.08643 2.08249 2.08252 2.09996 2.10081 2.08337 2.83283 2.71725 2.73224 1.91055 1.97768 1.95652 1.92439 2.27764 2.17998 1.82490 1.80517 1.99954 2.02463 1.96590 1.95416 1.87550 1.89496 1.90646 1.86364 1.92726 1.90579 1.92157 1.93049 1.90758 1.87037 1.92089 1.91452 1.93556 1.88919 1.91056 1.89230 1.92074 1.94466 1.90124 1.90146 1.91056 1.88464 1.96277 1.88363 1.89324 1.89014 1.94439 1.88733 1.94496 1.84312 1.91733 1.93657 1.91020 1.91063 1.93917 1.91530 1.84369 1.91220 1.93886 1.91359 2.00534 2.12237 2.15546 2.25636 1.86156 2.16525 2.25455 1.92775 2.10088 1.87787 1.87839 1.97321 1.83774 1.94215 1.94762 2.03733 2.11245 2.13340 2.04764 2.09288 2.14266 -1.01398 -3.11835 1.10610 1.01884 -1.09855 3.12313 -1.19877 0.94283 2.98391 2.89250 -1.24908 0.79200 3.08744 1.01067 -1.07904 -0.98675 -3.06351 1.12996 -3.06766 1.10438 -0.97297 0.99474 -1.11641 3.08942 1.69876 -2.50069 -0.45977 -1.39725 0.68648 2.72740 -3.11391 0.03367 -0.01094 3.13664 -0.03064 3.11612 -3.13643 0.01033 0.00636 -3.14135 -3.13988 0.00073 -3.13179 0.00384 3.14150 -0.00167 3.14085 0.00032 -3.14109 0.00175 -0.95141 -3.07767 1.15659 -3.12586 1.03106 -1.01786 1.13120 -0.99506 -3.04399 2.89293 0.81299 -1.26046 -1.27864 2.92460 0.85115 0.77661 -1.30333 2.90640 1.00475 3.05335 -1.11946 3.09695 -1.13764 0.97273 -1.12684 0.92176 3.03213 -1.01891 1.10031 -3.06600 1.11796 -3.04601 -0.92914 -3.10793 -0.98872 1.12816 -3.11637 -1.00071 1.04644 0.03174 2.14740 -2.08863 -0.00729 3.13342 3.13912 -0.00335 -0.00150 3.13881 -3.14146 -0.00114 0.00001 -0.00002 0.00010 0.00003 0.00010 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 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0.00009 0.00002 -0.00010 0.00004 0.00012 0.00000 -0.00007 -0.00005 -0.00003 0.00005 0.00000 0.00011 -0.00014 0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00006 0.00001 0.00005 0.00001 0.00003 -0.00003 0.00006 0.00004 -0.00004 -0.00004 0.00007 -0.00008 0.00003 0.00002 -0.00005 -0.00001 0.00004 -0.00003 0.00005 0.00004 0.00001 -0.00007 0.00008 0.00004 0.00007 0.00015 0.00012 0.00012 0.00021 0.00018 -0.00010 -0.00004 -0.00004 -0.00008 -0.00002 -0.00003 0.00004 0.00006 -0.00002 0.00006 0.00007 -0.00001 -0.00117 -0.00102 -0.00115 -0.00068 -0.00053 -0.00065 0.00052 0.00056 0.00010 0.00014 -0.00037 -0.00020 0.00002 0.00018 -0.00034 -0.00038 0.00015 0.00044 0.00018 -0.00001 -0.00022 0.00003 0.00028 -0.00004 0.00010 0.00006 0.00033 0.00034 0.00034 0.00028 0.00029 0.00029 0.00023 0.00024 0.00024 0.00052 0.00039 0.00044 0.00050 0.00038 0.00043 0.00051 0.00039 0.00044 0.00006 0.00019 0.00007 0.00006 0.00018 0.00007 0.00003 0.00016 0.00004 -0.00004 -0.00010 -0.00021 -0.00003 -0.00009 -0.00020 -0.00007 -0.00013 -0.00025 -0.00023 -0.00013 -0.00018 -0.00018 -0.00008 -0.00014 -0.00040 -0.00014 -0.00025 0.00001 0.00016 0.00020 -0.00010 -0.00006 0.00004 -0.00002 0.00021 0.00007 0.00017 -0.00006 -0.00010 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00010 0.00002 0.00010 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00005 0.00000 -0.00010 -0.00002 0.00002 -0.00014 -0.00003 -0.00007 -0.00013 0.00005 -0.00001 -0.00005 -0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00009 0.00007 0.00003 0.00001 0.00013 -0.00008 0.00001 -0.00013 0.00002 0.00005 -0.00002 0.00003 0.00002 -0.00006 0.00005 -0.00003 0.00003 -0.00001 0.00007 -0.00002 -0.00009 0.00002 -0.00003 0.00006 -0.00011 0.00024 -0.00003 -0.00014 0.00005 0.00008 -0.00003 -0.00006 -0.00002 -0.00002 0.00003 -0.00004 0.00007 -0.00005 0.00001 -0.00002 0.00008 -0.00007 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00000 -0.00008 -0.00009 -0.00010 0.00002 0.00009 0.00009 0.00028 0.00036 0.00032 0.00054 0.00062 0.00057 0.00017 0.00023 0.00024 -0.00005 0.00001 0.00002 -0.00015 -0.00014 -0.00021 0.00004 0.00005 -0.00001 -0.00068 -0.00035 -0.00054 -0.00050 -0.00017 -0.00036 0.00054 0.00038 0.00039 0.00023 -0.00029 -0.00020 -0.00015 -0.00006 -0.00054 -0.00038 0.00024 0.00048 0.00007 -0.00003 -0.00025 0.00002 0.00024 -0.00003 0.00013 0.00002 0.00025 0.00038 0.00036 0.00022 0.00035 0.00033 0.00015 0.00028 0.00026 0.00096 0.00074 0.00077 0.00085 0.00063 0.00067 0.00085 0.00063 0.00067 0.00018 0.00028 0.00020 0.00017 0.00027 0.00019 0.00013 0.00022 0.00015 -0.00010 -0.00016 -0.00021 -0.00011 -0.00017 -0.00021 -0.00015 -0.00021 -0.00026 0.00014 0.00019 0.00018 -0.00003 0.00002 0.00001 -0.00027 -0.00005 -0.00018 0.00003 0.00016 0.00027 -0.00013 -0.00002 3.40905 3.41566 2.62033 2.69940 2.69569 2.78219 2.77990 2.80368 2.81527 2.81195 2.80256 2.65892 2.62385 2.54990 2.63663 2.55745 2.53578 2.57436 2.52646 2.92095 2.11460 2.09355 2.91879 2.08837 2.08891 2.90477 2.08742 2.11392 2.90521 2.11409 2.09173 2.08646 2.08251 2.08251 2.10000 2.10085 2.08337 2.83273 2.71723 2.73226 1.91042 1.97765 1.95645 1.92426 2.27769 2.17997 1.82485 1.80510 1.99956 2.02463 1.96590 1.95414 1.87541 1.89503 1.90648 1.86365 1.92739 1.90571 1.92158 1.93037 1.90760 1.87043 1.92087 1.91456 1.93559 1.88912 1.91061 1.89227 1.92077 1.94465 1.90131 1.90144 1.91047 1.88466 1.96274 1.88369 1.89313 1.89038 1.94436 1.88719 1.94501 1.84321 1.91730 1.93651 1.91018 1.91062 1.93920 1.91526 1.84376 1.91215 1.93888 1.91358 2.00542 2.12230 2.15545 2.25634 1.86157 2.16527 2.25455 1.92777 2.10086 1.87790 1.87841 1.97317 1.83772 1.94222 1.94757 2.03732 2.11249 2.13337 2.04760 2.09292 2.14266 -1.01406 -3.11844 1.10600 1.01886 -1.09847 3.12322 -1.19849 0.94319 2.98423 2.89304 -1.24846 0.79257 3.08760 1.01091 -1.07880 -0.98680 -3.06350 1.12998 -3.06781 1.10424 -0.97318 0.99478 -1.11636 3.08941 1.69808 -2.50104 -0.46031 -1.39775 0.68631 2.72705 -3.11337 0.03405 -0.01055 3.13687 -0.03093 3.11592 -3.13657 0.01027 0.00582 3.14145 -3.13965 0.00120 -3.13171 0.00381 3.14124 -0.00164 3.14108 0.00030 -3.14096 0.00177 -0.95116 -3.07729 1.15695 -3.12564 1.03142 -1.01754 1.13135 -0.99478 -3.04373 2.89389 0.81373 -1.25969 -1.27779 2.92523 0.85181 0.77746 -1.30270 2.90706 1.00493 3.05363 -1.11926 3.09712 -1.13737 0.97293 -1.12671 0.92199 3.03228 -1.01901 1.10014 -3.06622 1.11785 -3.04618 -0.92935 -3.10808 -0.98893 1.12790 -3.11623 -1.00052 1.04662 0.03171 2.14742 -2.08862 -0.00756 3.13337 3.13894 -0.00332 -0.00135 3.13908 -3.14159 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.004648 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045966e-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 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 23 23 24 22 22 22 17 18 12 14 15 16 19 20 19 21 20 23 21 24 13 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 22 21 24 1.804 1.8075 1.3865 1.4284 1.4264 1.4723 1.4711 1.4837 1.4898 1.488 1.4831 1.407 1.3884 1.3493 1.3952 1.3534 1.3419 1.3623 1.3369 1.5457 1.119 1.1079 1.5445 1.1051 1.1054 1.5371 1.1046 1.1186 1.5374 1.1187 1.1069 1.1041 1.102 1.102 1.1113 1.1117 1.1025 1.4991 1.4379 1.4458 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 12 12 14 16 16 19 19 20 21 7 7 7 13 13 25 12 12 12 16 16 27 7 7 7 17 17 29 7 7 7 18 18 31 8 8 8 13 13 33 6 6 6 14 14 35 6 6 6 15 15 37 8 8 9 8 8 10 9 9 11 3 3 3 4 4 5 1 1 10 2 2 11 6 7 7 7 8 8 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 18 14 15 15 19 20 20 21 23 24 13 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 9 22 22 10 21 21 11 20 20 4 5 19 5 19 19 10 24 24 11 23 23 109.4667 113.3128 112.1005 110.2593 130.4993 124.9035 104.5589 103.4285 114.5655 116.0025 112.6379 111.9649 107.4584 108.5732 109.2318 106.7785 110.4239 109.1936 110.0977 110.6092 109.2961 107.1645 110.0591 109.694 110.8995 108.2423 109.4668 108.4209 110.0501 111.4206 108.9331 108.9457 109.4672 107.9822 112.4585 107.9241 108.4745 108.297 111.4053 108.136 111.4381 105.6032 109.8551 110.9573 109.4465 109.4712 111.1064 109.7387 105.6356 109.5607 111.0887 109.6409 114.8974 121.6029 123.4988 129.2802 106.6594 124.0597 129.1764 110.452 120.3716 107.5941 107.6241 113.0567 105.2947 111.277 111.5904 116.7303 121.0347 122.2349 117.3211 119.9133 122.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 18 18 18 17 17 17 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 19 19 23 23 20 20 24 24 21 21 7 7 7 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 9 9 9 8 8 10 10 1 1 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 23 23 23 17 17 17 18 18 18 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 21 21 20 20 23 23 21 21 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 21 21 21 21 24 24 24 14 35 36 15 37 38 13 25 26 13 25 26 17 29 30 17 29 30 18 31 32 18 31 32 13 33 34 13 33 34 9 22 9 22 10 21 10 21 8 22 11 20 8 21 1 24 9 20 2 23 16 27 28 16 27 28 16 27 28 8 33 34 8 33 34 8 33 34 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 3 4 5 3 4 5 9 11 9 11 2 11 2 -58.0967 -178.6684 63.3748 58.3754 -62.9424 178.942 -68.6846 54.0201 170.9654 165.7281 -71.5671 45.3782 176.897 57.9073 -61.8246 -56.5365 -175.5262 64.7419 -175.7637 63.2762 -55.7472 56.9943 -63.9658 177.0107 97.3317 -143.279 -26.343 -80.0566 39.3327 156.2687 -178.4142 1.9291 -0.6269 179.7163 -1.7555 178.5403 -179.704 0.5919 0.3643 180.0137 -179.902 0.0417 -179.4381 0.2198 179.9947 -0.0955 179.9574 0.0185 -179.9711 0.1004 -54.5116 -176.3373 66.2677 -179.0986 59.0756 -58.3194 64.8131 -57.0127 -174.4077 165.7528 46.581 -72.2193 -73.2608 167.5674 48.7671 44.4963 -74.6755 166.5242 57.5681 174.9442 -64.1406 177.4422 -65.1817 55.7335 -64.5629 52.8132 173.7284 -58.379 63.043 -175.669 64.0544 -174.5236 -53.2356 -178.0715 -56.6494 64.6386 -178.5548 -57.3365 59.9568 1.8185 123.0368 -119.6699 -0.4179 179.5315 179.8585 -0.1921 -0.0862 179.8405 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0732095999998 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057574 0.000000 8.411325 7.919335 0.000000 8.043975 8.274892 2.117356 0.000000 8.077288 8.229257 2.119713 2.121095 0.000000 6.898585 9.668891 9.937864 8.401893 8.436898 0.000000 6.329252 8.536421 7.284351 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22400 0.97499 1.00874 1.10079 0.90499 1.80146 1.78584 1.80120 0.22661 0.22782 0.22732 0.91666 0.71769 0.90495 0.86036 0.55528 0.92283 0.74384 1.22400 0.97496 1.00883 1.09977 0.90695 1.79723 1.78998 1.80132 0.22697 0.22748 0.22733 0.86252 0.77050 0.90629 0.78211 0.63214 0.92645 1.13097 0.86123 1.03284 0.89052 1.21208 1.31490 1.41609 0.33322 0.41526 0.48761 1.13095 0.86128 1.02806 0.89950 1.31396 1.34856 1.28400 0.42295 0.44473 0.39624 1.13096 0.86127 1.02876 0.89976 1.36119 1.39215 1.19195 0.45845 0.47143 0.33141 1.13234 0.85941 0.94586 0.88290 1.06027 1.05729 1.31617 0.27127 0.25318 0.45351 1.15952 0.83077 0.83672 0.78926 0.95890 0.89076 1.12380 0.15296 0.05943 0.32242 1.15923 0.83094 0.82899 0.74059 0.99132 0.96851 1.11106 0.09013 0.05934 0.40152 1.15985 0.83019 0.89393 0.78659 1.09181 0.94152 0.86119 0.17840 -0.01029 0.26987 1.15970 0.83033 0.88342 0.74061 1.15733 0.91586 0.86387 0.23129 -0.18833 0.26621 1.15975 0.83028 0.89128 0.74915 1.16821 0.92053 0.83435 0.24137 -0.23082 0.24503 1.17436 0.81417 0.73112 0.63115 0.86291 0.87249 0.88660 0.06120 0.13570 0.17714 1.17427 0.81418 0.72381 0.63688 0.87484 0.93576 0.86011 0.09363 0.23947 0.10051 1.17432 0.81418 0.73174 0.62539 0.94622 0.79300 0.89923 0.18570 0.03673 0.14839 1.17434 0.81419 0.73417 0.60883 0.79695 0.91585 0.91959 0.07549 0.15500 0.14709 1.17432 0.81421 0.73372 0.67518 0.72289 0.97878 0.93133 0.02056 0.21289 0.11084 1.17438 0.81415 0.74672 0.60312 0.74090 0.92734 0.93172 0.06888 0.16207 0.16207 1.17438 0.81415 0.74631 0.60315 0.96298 0.73154 0.90599 0.19555 0.04855 0.14043 1.17430 0.81425 0.77330 0.28518 0.82756 0.87423 0.87682 0.10734 -0.04089 0.22364 1.17425 0.81413 0.76333 0.29767 0.89773 0.84212 0.85174 0.18602 -0.08458 0.20380 1.17427 0.81413 0.76665 0.35825 0.87204 0.87256 0.84820 0.29327 -0.06867 0.21114 1.17460 0.81384 0.82209 0.24304 0.73408 0.92231 0.73445 0.07580 0.11714 0.06621 1.17431 0.81410 0.76339 0.54810 0.89362 0.85028 0.84486 0.17988 -0.05444 0.22727 1.17429 0.81414 0.76128 0.53456 0.87539 0.86987 0.85063 0.14536 -0.00068 0.23061 0.51327 0.27398 0.51270 0.27270 0.51064 0.24699 0.51200 0.24460 0.51132 0.25528 0.51219 0.28156 0.51185 0.28665 0.51239 0.27775 0.49652 0.22606 0.50813 0.25295 0.51497 0.26623 0.51537 0.28856 0.51548 0.28945 0.51538 0.26788 4.5181 -0.1955 -1.1509 4.6665 -178.8006 -161.4002 -149.4575 -16.8163 -1.3787 0.9697 -15.5812 1.8193 13.7619 -16.8163 -1.3787 0.9697 113.3744 -127.5372 13.3595 29.3033 -108.1986 -1.6543 20.6703 -52.0110 -3.5068 -9.3992 -9143.0228 -5638.3537 -527.8325 -112.6701 -50.6709 229.0227 211.7344 -55.8735 220.4499 -2468.0817 -1449.7094 -1030.6127 37.9366 -26.9152 103.7979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0732095999998 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277339 0.000000 8.480893 7.963565 0.000000 8.034239 8.317185 2.271591 0.000000 8.056947 8.309006 2.270381 2.269353 0.000000 6.100203 9.180168 10.070122 8.528865 8.517734 0.000000 5.915237 8.352616 7.412861 5.687669 5.949089 2.910014 0.000000 5.165263 5.840710 3.720956 3.012422 3.037825 6.590660 4.233158 0.000000 5.890623 5.186941 2.791131 3.507177 3.488301 8.779464 6.535683 2.323591 0.000000 2.689339 4.084267 5.943221 5.387766 5.414661 5.748317 4.348052 2.477614 3.619085 0.000000 4.090866 2.696794 5.268598 5.746304 5.734472 8.630445 7.035161 3.556911 2.490726 2.885154 0.000000 6.562178 8.594000 6.561122 4.594129 5.295626 4.313357 1.483661 3.853604 6.061415 4.608140 6.949555 0.000000 5.913931 7.461410 5.258265 3.424094 4.328165 5.308839 2.521089 2.516959 4.590386 3.623135 5.594759 1.545712 0.000000 4.913508 7.628324 8.088261 6.477421 6.888970 2.486936 1.489806 4.604188 6.748041 3.929018 6.738120 2.484005 3.099591 0.000000 7.082732 9.707228 8.573551 6.779592 6.908292 2.481229 1.488027 5.595012 7.916961 5.741323 8.469095 2.465099 3.835344 2.443157 0.000000 5.649238 6.974325 4.526879 3.167889 3.241742 5.547210 2.953289 1.483062 3.763342 3.098644 4.928397 2.537903 1.544513 3.673063 4.222833 0.000000 4.697873 7.741409 9.103855 7.689371 7.757119 1.472306 2.480578 5.481316 7.561020 4.358443 7.234486 3.827808 4.449153 1.537147 2.867612 4.648953 0.000000 6.901582 9.762080 9.524503 7.936780 7.767090 1.471110 2.479178 6.317878 8.598198 6.015223 8.839588 3.815352 4.979039 2.871570 1.537369 5.082410 2.403222 0.000000 6.133433 6.104955 2.407830 2.416957 2.419811 7.982328 5.530338 1.407046 1.349339 3.543994 3.494308 4.950023 3.534597 5.972971 6.846194 2.624817 6.888236 7.639945 0.000000 3.931078 4.482455 4.597657 4.232060 4.250567 6.605712 4.691404 1.388429 2.327259 1.353350 2.429862 4.595093 3.315939 4.639583 6.118420 2.546302 5.312921 6.618754 2.211261 0.000000 4.520252 3.955864 4.145421 4.439946 4.434621 8.024541 6.102763 2.267158 1.395191 2.465537 1.362290 5.876512 4.471179 6.043380 7.531743 3.707487 6.705559 8.046757 2.154452 1.437909 0.000000 7.580563 7.567123 1.386508 1.428427 1.426406 8.702047 6.035654 2.537246 2.510123 4.937013 4.912141 5.224726 3.960377 6.758223 7.191347 3.159535 7.774266 8.141541 1.499070 3.650664 3.612564 0.000000 1.803968 2.822060 6.714568 6.447220 6.462443 6.542470 5.537782 3.612895 4.088206 1.341873 2.443383 5.868429 4.884248 4.889801 6.890557 4.421339 5.102132 7.011399 4.411838 2.267629 2.716681 5.890616 0.000000 2.834459 1.807502 6.420795 6.595501 6.593974 7.972524 6.779653 4.034711 3.635991 2.441470 1.336933 6.925162 5.737859 6.237821 8.177361 5.183226 6.537109 8.376097 4.386676 2.675715 2.289142 5.874878 1.445839 0.000000 7.005822 9.085240 7.222051 5.133703 6.170811 4.582221 2.166871 4.671037 6.750491 5.261558 7.555500 1.118986 2.177884 2.736710 2.852129 3.499900 4.182233 4.259466 5.699783 5.317513 6.546699 5.950981 6.431408 7.487125 0.000000 7.489595 9.418636 6.476500 4.456618 4.999094 4.825136 2.101157 4.235790 6.409617 5.389644 7.596127 1.107860 2.178233 3.410541 2.572073 2.810892 4.580182 4.004198 5.173436 5.203527 6.421538 5.154599 6.700672 7.694457 1.787514 0.000000 6.775704 8.000606 4.800089 2.734342 4.148279 6.300316 3.459465 2.895190 4.605756 4.412543 5.944784 2.175712 1.105129 4.093060 4.618905 2.192818 5.505189 5.898224 3.512221 3.857073 4.762127 3.614540 5.612155 6.276982 2.491749 2.483054 0.000000 5.125577 6.712110 5.675709 4.037551 5.051966 5.272946 2.835786 2.656941 4.524628 3.062009 5.086598 2.187558 1.105410 2.842497 4.259128 2.176194 4.206905 5.251545 3.733294 2.993976 4.144099 4.469116 4.188859 5.077831 2.500709 3.095084 1.778842 0.000000 4.064447 6.603115 7.451943 5.995612 6.483826 3.422404 2.132812 3.884114 5.873066 2.956546 5.707485 2.725998 2.741607 1.104622 3.402468 3.256274 2.155473 3.851473 5.235926 3.720294 5.078917 6.181518 3.887158 5.200085 3.040601 3.757087 3.745701 2.174737 0.000000 5.535447 8.260402 8.744606 6.981712 7.664967 2.782408 2.158658 5.404628 7.485649 4.758435 7.464772 2.781105 3.561799 1.118612 2.752377 4.472382 2.181783 3.318813 6.714720 5.452992 6.803323 7.438803 5.629427 6.946508 2.564091 3.723795 4.382987 3.215263 1.803440 0.000000 7.628960 10.318719 9.234463 7.293857 7.695147 2.763863 2.163717 6.327568 8.623714 6.423997 9.150432 2.777178 4.266232 2.753232 1.118716 4.970233 3.305069 2.175275 7.557244 6.833022 8.235440 7.869983 7.530450 8.829067 2.709324 2.939572 4.920311 4.593054 3.774784 2.589546 0.000000 7.856247 10.301144 8.325770 6.530352 6.508491 3.430711 2.123278 5.701936 8.004880 6.254426 8.840630 2.674242 4.027445 3.399467 1.106903 4.247642 3.858040 2.173244 6.832436 6.431563 7.793705 6.963934 7.482725 8.689502 3.194640 2.300457 4.665540 4.693894 4.233919 3.764392 1.800374 0.000000 5.148613 6.856904 5.428505 4.242640 3.956547 4.697504 2.459893 2.103889 4.373479 2.847667 5.112782 2.649009 2.162233 3.121354 3.678653 1.104090 3.809950 4.265462 3.396968 2.720292 4.045671 4.082557 4.163648 5.131848 3.691535 3.000217 3.079881 2.588571 2.819451 4.093640 4.564765 3.807288 0.000000 6.671017 7.851300 4.172161 2.781346 2.496384 6.105763 3.454761 2.109427 4.082269 4.097882 5.641924 2.902401 2.200526 4.470581 4.466489 1.102006 5.403419 5.394306 2.788139 3.386409 4.341848 2.798926 5.395869 6.049582 3.897053 2.736738 2.485781 3.093276 4.228821 5.240386 5.247958 4.209561 1.786307 0.000000 4.339765 7.532877 9.790339 8.429300 8.604112 2.062755 3.442596 6.106763 8.030865 4.606947 7.390777 4.658753 5.156685 2.188387 3.848778 5.449980 1.102020 3.331212 7.499412 5.725597 7.042871 8.501997 5.096038 6.535459 4.853459 5.512635 6.186549 4.707326 2.537424 2.483593 4.089588 4.889775 4.662601 6.301594 0.000000 4.275452 7.221203 8.684365 7.489557 7.268499 2.124606 2.761239 5.050077 7.058669 3.860649 6.688584 4.123257 4.516047 2.176026 3.286732 4.339808 1.111253 2.681874 6.439317 4.818195 6.181165 7.379030 4.591743 6.002190 4.719337 4.784548 5.617057 4.345225 2.456882 3.099248 3.998495 4.082537 3.355503 5.066042 1.807137 0.000000 6.674887 9.406767 9.130672 7.744100 7.273035 2.122430 2.752962 5.965587 8.184200 5.704311 8.438809 4.104781 5.046826 3.279985 2.178028 4.807234 2.676378 1.111699 7.253665 6.259599 7.647896 7.769608 6.695923 8.011775 4.784222 4.212573 6.007225 5.383924 4.059856 4.001492 3.096645 2.485128 3.871886 5.049038 3.664218 2.472664 0.000000 7.910349 10.828791 10.453120 8.814170 8.619353 2.062487 3.442926 7.361323 9.652877 7.115940 9.938464 4.643833 5.929875 3.856645 2.190582 6.076871 3.332231 1.102473 8.656494 7.710234 9.135726 9.071645 8.096063 9.467887 4.970596 4.685071 6.780347 6.252454 4.887702 4.110787 2.480373 2.555617 5.294846 6.288628 4.113406 3.668316 1.809763 0.000000 0.1826514 0.1542358 0.0876784 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= 263 263 263 264 264 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13329 LenP2D= 40989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 264 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2070.47405402263 -2070.01047684515 0.463577177476 -2070.60199741549 -0.591520570335 -2070.77817711967 -0.176179704184 -2070.78783541003 -0.009658290362 -2070.80591123566 -0.018075825627 -2070.80747617074 -0.001564935083 -2070.80771399593 -0.000237825184 -2070.80774817535 -0.000034179423 -2070.80775655164 -0.000008376293 -2070.80772717845 0.000029373191 -2070.80772691032 0.000000268128 -2070.80772766162 -0.000000751301 -2070.80772786795 -0.000000206323 -2070.80772795551 -0.000000087558 -2070.80772795928 -0.000000003771 -2070.80772795948 -0.000000000202 -2070.80772795953 -0.000000000047 -2070.80772795947 0.000000000055 -2070.80772796 19 2.064087071920e+03 -9.752376902760e+03 3.182124493509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77755634e+00 -7.69073799e-02 -4.52816705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025009509 0.042795567 -0.005015810 -0.034242854 0.036785862 -0.004827595 -0.062981077 -0.014706684 -0.005037114 0.047298215 -0.016475426 -0.057430722 0.032971572 -0.002904336 0.067849677 0.014777050 0.012068910 -0.003280771 0.007832400 -0.005096550 -0.014717634 -0.005035007 -0.001556288 0.001753341 -0.002456210 -0.004094935 -0.000233506 -0.000121134 -0.024969684 0.003552897 0.004036450 -0.018010536 0.002088355 -0.000888772 -0.001120063 0.009045944 0.000039556 0.000891815 -0.008203380 -0.012151997 0.000755296 0.008155678 -0.005137329 -0.003137897 0.011015541 0.006459848 0.006664216 0.009917754 -0.001092452 0.007840041 -0.006838561 0.009790963 -0.004938221 -0.002175699 -0.009103364 0.019515553 -0.002227904 -0.012058206 0.008754122 -0.000723614 0.018863084 0.000888361 0.000436165 -0.011634237 0.034709769 -0.004592844 -0.022719030 -0.033319091 0.003716353 0.029657273 -0.028503417 0.003812560 0.002451719 0.002309598 -0.001917200 -0.000341706 0.003711783 0.000237072 0.000372020 -0.000860768 0.002160367 0.000191693 -0.002434703 0.002812049 0.004879472 0.000536107 0.001426317 0.003602741 -0.002007045 -0.002395521 -0.000042185 0.002249165 -0.003475176 -0.000774454 0.001960736 -0.000534262 -0.005300245 -0.008430659 -0.008375254 -0.004128670 0.003133157 -0.002809598 -0.007774473 -0.000167409 -0.000450313 -0.006397600 -0.000586768 0.001510650 -0.002509940 -0.005197610 0.003268361 -0.001342624 -0.007051967 0.002503399 0.067849677 0.016137397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2070.83948645389 -2070.83954695778 -0.000060503897 -2070.83954566135 0.000001296431 -2070.83980834754 -0.000262686182 -2070.83980753843 0.000000809107 -2070.83980857583 -0.000001037400 -2070.83980887954 -0.000000303711 -2070.83980890799 -0.000000028449 -2070.83980890925 -0.000000001266 -2070.83980890923 0.000000000022 -2070.83980890924 -0.000000000011 -2070.83980891 11 2.063246963893e+03 -9.747370548508e+03 3.180158130479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.741880 -100.732397 -24.336606 -24.331878 -24.331587 -18.765046 -14.120633 -14.078896 -14.068840 -14.053345 -14.011251 -10.191202 -10.049780 -10.043578 -10.036666 -10.029218 -10.015624 -9.973617 -9.947577 -9.945606 -9.945430 -9.934610 -9.930839 -9.928885 -9.220685 -9.211231 -7.046859 -7.037470 -7.032975 -7.031669 -7.023483 -7.022193 -1.220649 -1.146784 -1.137215 -1.016790 -0.961998 -0.939267 -0.918844 -0.873772 -0.855613 -0.830514 -0.794134 -0.760311 -0.746470 -0.707800 -0.692468 -0.681295 -0.638671 -0.635759 -0.624617 -0.596473 -0.592986 -0.564007 -0.557506 -0.548482 -0.547093 -0.528747 -0.512795 -0.505484 -0.487337 -0.476784 -0.467013 -0.448696 -0.441459 -0.430358 -0.428433 -0.424352 -0.422082 -0.419578 -0.414372 -0.410025 -0.403193 -0.390396 -0.387485 -0.383540 -0.382650 -0.375063 -0.372589 -0.370025 -0.357096 -0.353268 -0.344424 -0.330802 -0.324901 -0.323419 -0.318046 -0.315131 -0.310703 -0.310599 -0.292470 -0.279665 -0.275157 -0.263707 -0.258550 -0.251910 -0.210606 -0.187174 -0.143171 -0.090975 -0.073446 -0.058185 -0.033303 -0.006367 0.020312 0.038465 0.042022 0.048804 0.053593 0.062611 0.072941 0.078541 0.089249 0.094294 0.097577 0.107209 0.111545 0.116435 0.119540 0.126442 0.132041 0.140740 0.148006 0.154703 0.156955 0.161301 0.167204 0.169256 0.179362 0.186412 0.191171 0.194617 0.197174 0.200602 0.202639 0.208099 0.214590 0.218838 0.228680 0.237815 0.241117 0.251383 0.269494 0.276462 0.278689 0.288549 0.291060 0.298016 0.300888 0.309675 0.313869 0.317286 0.318893 0.321731 0.326798 0.340845 0.345121 0.345929 0.349396 0.354770 0.362939 0.368460 0.378909 0.381487 0.386177 0.396166 0.409111 0.413748 0.417180 0.426067 0.432013 0.441556 0.454060 0.465696 0.471008 0.482796 0.501524 0.519864 0.532416 0.549915 0.555886 0.571556 0.581305 0.590295 0.596682 0.613909 0.617913 0.633307 0.644309 0.667241 0.676681 0.686412 0.697733 0.701734 0.709128 0.717850 0.723033 0.729963 0.744032 0.757375 0.770794 0.794406 0.804725 0.827339 0.831216 0.854294 0.858521 0.866663 0.885296 0.895613 0.910359 0.911664 0.916854 0.942366 0.952444 0.954522 0.963117 0.978375 1.002896 1.005759 1.017095 1.029648 1.039303 1.044155 1.063849 1.071181 1.079953 1.082364 1.111814 1.116124 1.129972 1.135649 1.153882 1.155390 1.177433 1.188592 1.213325 1.244038 1.256559 1.267428 1.306839 1.343313 1.370450 1.424976 1.475508 1.489545 1.511951 1.545222 1.703340 1.752737 1.877262 2.183288 5.827791 5.827950 5.864241 5.865613 5.889414 5.921986 8.742285 8.918923 22.219279 22.330909 22.396498 22.448363 22.472626 22.508537 22.539498 22.551158 22.566697 22.582724 22.605674 22.642280 22.646434 31.439209 31.456707 31.499288 31.515982 31.524954 41.517561 52.869662 52.924461 53.036897 217.642121 217.838816 137.016774 137.016774 37.165913 37.166868 37.166891 29.118279 22.044530 22.044922 22.045072 22.046168 22.049563 15.964972 15.956749 15.956754 15.954044 15.951892 15.952311 15.957578 15.958430 15.958425 15.958421 15.957530 15.957180 15.956839 21.398432 21.398377 20.478703 20.478591 20.497573 20.498836 20.497563 20.498820 3.293026 3.856094 3.880979 1.794885 1.871852 2.384729 2.101847 2.095434 1.828136 2.474625 2.936729 2.103475 1.626109 1.500588 2.366062 1.764099 2.060462 2.110816 1.858698 1.543945 2.048008 1.600508 2.194622 2.117551 2.267430 2.194709 1.359600 2.064010 1.505085 1.308404 1.139754 2.023840 1.266488 1.462517 1.263782 1.680538 2.356276 2.250876 2.721816 1.963841 1.318489 2.417352 3.292914 2.111270 2.890524 1.582324 3.087361 1.772145 1.348737 1.392825 1.378159 1.374157 1.427209 1.637791 1.980855 2.288664 1.836828 1.639503 2.091930 2.494268 1.971190 2.041027 1.971354 2.046041 2.220093 1.698456 2.048119 2.034952 2.202431 2.836510 3.159602 3.315875 4.174712 2.224658 2.030632 1.788140 2.846274 1.601835 1.405772 1.480196 1.266680 1.546994 1.516919 1.652675 1.647893 1.643396 1.475247 1.530295 1.444956 1.350279 1.694133 2.273320 1.549135 1.576842 1.624126 1.425929 1.694626 1.488964 1.634604 1.625083 1.505941 1.515851 1.611965 1.719041 1.485432 1.557301 1.419030 1.913158 1.570954 1.324234 1.984364 1.977125 1.906180 1.741161 1.745765 1.699817 2.321383 1.809217 1.952690 2.078331 1.756360 1.854254 2.118096 2.150130 2.098917 2.128217 1.934596 2.144783 2.093738 1.689019 2.158237 2.140470 1.902266 2.048173 2.360052 2.063556 1.927002 2.051624 2.429785 2.545194 2.528214 2.010915 2.553845 2.131962 2.294390 3.454865 2.253778 2.340441 2.205148 2.455400 2.201441 2.291010 2.385051 2.077413 2.517204 2.656381 2.869918 2.603220 2.226821 2.672939 2.648548 2.810096 2.671924 2.501656 2.609279 2.722808 2.878325 2.772068 2.935549 3.019010 2.879920 2.697494 2.664731 2.727770 2.895835 2.879019 2.957952 2.808177 2.706451 3.055891 2.983884 2.737181 2.966210 3.052918 2.981852 2.967783 3.024313 2.949233 3.009469 2.889351 3.061226 3.153543 2.863700 2.915900 3.224370 2.999587 3.361735 2.728950 2.806809 2.886785 2.975772 2.900811 3.688503 2.946537 2.807803 2.870827 2.908632 3.039873 3.221417 3.711349 3.872992 3.624139 3.438189 3.886298 3.835735 3.964077 5.181616 6.275235 6.409062 6.479650 16.519445 16.519748 16.513451 16.578055 16.581392 16.508182 34.847450 34.936893 57.404713 57.407127 57.410709 57.403977 57.389232 57.410124 57.394252 57.404880 57.390494 57.394223 57.384758 57.386099 57.383627 80.071293 80.070166 80.067565 80.072663 80.068427 105.847308 135.442827 135.434518 135.431826 561.884272 562.098993 2.063246963893D+03 PT4276.300S 2018-04-22T14:48:59.000+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 35 36 37 38 Cl Cl F F F O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.094635 0.091321 -0.094697 -0.130259 -0.127322 -0.232213 -0.124541 -0.181645 -0.003050 0.139703 0.190871 -0.346845 -0.453462 -0.354881 -0.341495 -0.374710 -0.331356 -0.323033 0.084269 0.053788 -0.141840 0.296442 -0.241380 -0.255454 0.212750 0.214599 0.242371 0.243398 0.233398 0.206254 0.201498 0.209864 0.277425 0.238927 0.218799 0.196063 0.195065 0.216739 0.00000 -18.76505 -14.12063 -14.07890 -14.06884 -14.05335 -14.01125 -10.19120 -10.04978 -10.04358 -10.03667 -10.02922 -10.01562 -9.97362 -9.94758 -9.94561 -9.94543 -9.93461 -9.93084 -9.92889 -9.22068 -9.21123 -7.04686 -7.03747 -7.03298 -7.03167 -7.02348 -7.02219 -1.22065 -1.14678 -1.13722 -1.01679 -0.96200 -0.93927 -0.91884 -0.87377 -0.85561 -0.83051 -0.79413 -0.76031 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74386 1.22397 0.97533 1.00906 1.10171 0.91228 1.79833 1.78674 1.80176 0.22730 0.22828 0.22760 0.87139 0.72216 0.90828 0.84397 0.63221 0.94825 0.74386 1.22397 0.97530 1.00916 1.10092 0.91312 1.79708 1.78797 1.80180 0.22741 0.22821 0.22763 0.85537 0.73757 0.90842 0.82222 0.65377 0.95104 1.13104 0.86118 1.03601 0.90574 1.14948 1.35149 1.40774 0.33334 0.44003 0.48890 1.13104 0.86123 1.03089 0.91735 1.31049 1.36748 1.22584 0.44777 0.46805 0.39847 1.13105 0.86122 1.03144 0.91709 1.33622 1.38582 1.18109 0.46297 0.47731 0.37243 1.13243 0.85935 0.95032 0.90153 1.04507 1.07521 1.28036 0.27515 0.29447 0.42976 1.15941 0.83089 0.82946 0.76158 0.98290 0.89615 1.12629 0.16470 0.05688 0.31024 1.15922 0.83093 0.83014 0.73307 0.99208 0.97271 1.11194 0.08634 0.05569 0.40294 1.15988 0.83014 0.89782 0.79051 1.09989 0.92578 0.86310 0.19428 -0.04234 0.26851 1.15967 0.83034 0.88305 0.73567 1.16215 0.92041 0.86501 0.23675 -0.21457 0.27212 1.15973 0.83030 0.89095 0.74484 1.17162 0.92321 0.83379 0.24084 -0.23898 0.25281 1.17435 0.81420 0.73162 0.62612 0.86852 0.85700 0.90008 0.06748 0.11158 0.18674 1.17428 0.81418 0.72470 0.63819 0.86839 0.93925 0.85944 0.08436 0.23999 0.10349 1.17431 0.81418 0.73222 0.62035 0.95014 0.80254 0.88803 0.18934 0.03423 0.14452 1.17433 0.81419 0.73429 0.60464 0.80065 0.91651 0.91714 0.08481 0.14349 0.15027 1.17430 0.81419 0.73476 0.67041 0.72788 0.97975 0.93474 0.02159 0.19993 0.11712 1.17441 0.81414 0.74453 0.61533 0.73191 0.93008 0.92550 0.07247 0.15892 0.15805 1.17441 0.81415 0.74389 0.61529 0.96435 0.73755 0.88566 0.19573 0.05190 0.13273 1.17429 0.81423 0.77610 0.26084 0.83165 0.88011 0.87396 0.12559 -0.09619 0.22382 1.17421 0.81410 0.76709 0.26596 0.91083 0.84986 0.85593 0.21007 -0.08559 0.20130 1.17424 0.81410 0.76909 0.34122 0.88141 0.87746 0.85127 0.30055 -0.07839 0.20975 1.17484 0.81376 0.81064 0.36450 0.70041 0.89650 0.69933 0.06515 0.11243 0.06403 1.17442 0.81412 0.75545 0.60164 0.87137 0.83054 0.83153 0.12837 -0.04475 0.22711 1.17439 0.81417 0.75260 0.59002 0.86059 0.84390 0.83651 0.12069 -0.01240 0.22838 0.51087 0.28036 0.51495 0.27468 0.51134 0.24379 0.51420 0.25137 0.51447 0.25240 0.50966 0.29018 0.50948 0.29333 0.51385 0.27618 0.50262 0.21423 0.51176 0.24437 0.51530 0.26479 0.51169 0.29178 0.51209 0.29689 0.51549 0.26697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl F F F O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.037526 0.035184 -0.104946 -0.158612 -0.156649 -0.243639 -0.118510 -0.175070 0.012431 0.149391 0.190884 -0.337685 -0.446257 -0.349862 -0.340330 -0.374664 -0.325346 -0.315651 0.135619 0.036232 -0.140699 0.298423 -0.189807 -0.208870 0.208770 0.210374 0.244868 0.234429 0.233132 0.200165 0.197184 0.209972 0.283141 0.243868 0.219913 0.196536 0.191025 0.217532 0.00000 1.70316868e+00 -5.80575808e-01 -3.26857425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3290 -1.4757 -0.8308 4.6485 -178.2010 -165.0656 -149.6170 -15.2912 -0.7424 -0.1810 -13.9065 -0.7710 14.6775 -15.2912 -0.7424 -0.1810 80.9842 -160.3362 -2.4565 18.9761 -125.7798 0.8928 11.7648 -56.1975 -8.3449 -8.7956 -8501.5793 -5921.8103 -490.2408 -263.7863 89.4973 71.8039 39.6389 34.0122 54.8988 -2468.1528 -1344.6990 -1066.0911 -16.5793 -7.4728 47.2910 0 -2070.8398089 7.06E-9 2.452E-5 -10.3391287,-0.5732498,10.9123786,-11.3686174,-0.5519854,-0.1346051 C01 [X(C13H14Cl2F3N5O1)] 1.7031687 -0.5805758 -0.3268574 @ 0.000010899 0.000006930 -0.000003596 0.000005878 -0.000013898 -0.000003971 -0.000093240 -0.000030276 0.000005859 0.000017828 -0.000011598 -0.000014216 0.000046410 -0.000016847 0.000091525 -0.000003901 -0.000023357 0.000008220 -0.000012615 -0.000002656 0.000001529 0.000032861 -0.000082107 0.000012302 -0.000039417 -0.000044033 -0.000031019 -0.000000261 -0.000002372 0.000001418 -0.000008507 0.000005931 0.000001450 -0.000001864 0.000001689 -0.000014108 0.000009044 0.000002706 -0.000019797 0.000010755 -0.000021274 0.000007331 -0.000027155 -0.000002500 -0.000016630 -0.000024046 0.000022806 -0.000023537 0.000033963 -0.000026972 0.000005449 -0.000001958 0.000042534 -0.000033717 0.000005669 0.000002727 0.000031068 -0.000021917 0.000043178 0.000002554 0.000022682 0.000029789 0.000013271 0.000023087 0.000112007 -0.000060218 0.000002358 -0.000000185 -0.000012028 -0.000003811 0.000023737 -0.000010988 0.000004549 -0.000005370 -0.000000548 0.000003216 0.000000222 0.000009950 0.000003824 -0.000002086 0.000015381 0.000004672 -0.000003763 0.000000957 0.000007565 0.000000228 -0.000000152 0.000003276 -0.000008243 -0.000016331 0.000003100 -0.000004429 -0.000005785 0.000004879 0.000004629 0.000006652 0.000005660 0.000006644 0.000023339 -0.000007584 -0.000000377 0.000017724 -0.000001694 -0.000007129 -0.000006741 -0.000003004 0.000001773 0.000005927 -0.000009364 0.000002960 0.000010529 -0.000001832 -0.000001021 0.000000947 370.0732095999998 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296473 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H14Cl2F3N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.0732095999998 0 1 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1257.inp" -scrdir="/scratch/" chk=000296473-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296473 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 35 35 19 19 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000050 0.073974 0.026829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.1255757805 284 656 284 98 98 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0732095999998 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277339 0.000000 8.480893 7.963565 0.000000 8.034240 8.317185 2.271591 0.000000 8.056948 8.309007 2.270381 2.269354 0.000000 6.100203 9.180167 10.070122 8.528865 8.517734 0.000000 5.915237 8.352616 7.412861 5.687670 5.949089 2.910013 0.000000 5.165263 5.840710 3.720956 3.012423 3.037826 6.590660 4.233158 0.000000 5.890623 5.186940 2.791131 3.507177 3.488302 8.779464 6.535683 2.323591 0.000000 2.689339 4.084267 5.943220 5.387766 5.414661 5.748317 4.348052 2.477614 3.619085 0.000000 4.090866 2.696794 5.268598 5.746304 5.734473 8.630445 7.035162 3.556911 2.490726 2.885155 0.000000 6.562178 8.594000 6.561122 4.594130 5.295626 4.313356 1.483660 3.853605 6.061416 4.608139 6.949555 0.000000 5.913932 7.461410 5.258265 3.424094 4.328165 5.308839 2.521089 2.516959 4.590386 3.623135 5.594760 1.545712 0.000000 4.913508 7.628323 8.088261 6.477422 6.888970 2.486936 1.489806 4.604188 6.748041 3.929018 6.738120 2.484004 3.099592 0.000000 7.082733 9.707228 8.573551 6.779592 6.908291 2.481230 1.488027 5.595012 7.916961 5.741323 8.469095 2.465098 3.835344 2.443157 0.000000 5.649238 6.974325 4.526880 3.167891 3.241743 5.547209 2.953289 1.483063 3.763343 3.098644 4.928397 2.537903 1.544513 3.673063 4.222833 0.000000 4.697874 7.741409 9.103855 7.689371 7.757119 1.472305 2.480578 5.481317 7.561020 4.358444 7.234487 3.827807 4.449153 1.537147 2.867612 4.648953 0.000000 6.901583 9.762080 9.524504 7.936781 7.767091 1.471110 2.479178 6.317879 8.598198 6.015223 8.839589 3.815351 4.979039 2.871570 1.537369 5.082410 2.403222 0.000000 6.133433 6.104954 2.407830 2.416958 2.419812 7.982328 5.530339 1.407045 1.349339 3.543993 3.494307 4.950023 3.534597 5.972971 6.846194 2.624818 6.888237 7.639946 0.000000 3.931078 4.482454 4.597657 4.232061 4.250568 6.605711 4.691405 1.388430 2.327259 1.353350 2.429862 4.595093 3.315940 4.639583 6.118421 2.546303 5.312921 6.618755 2.211261 0.000000 4.520252 3.955864 4.145420 4.439946 4.434621 8.024541 6.102763 2.267158 1.395191 2.465537 1.362290 5.876512 4.471180 6.043380 7.531743 3.707487 6.705560 8.046758 2.154451 1.437909 0.000000 7.580563 7.567123 1.386508 1.428428 1.426406 8.702047 6.035654 2.537246 2.510123 4.937013 4.912141 5.224726 3.960377 6.758223 7.191347 3.159536 7.774266 8.141542 1.499070 3.650665 3.612564 0.000000 1.803968 2.822059 6.714569 6.447221 6.462444 6.542470 5.537782 3.612896 4.088206 1.341874 2.443383 5.868429 4.884249 4.889801 6.890557 4.421339 5.102133 7.011400 4.411838 2.267629 2.716682 5.890617 0.000000 2.834459 1.807501 6.420795 6.595501 6.593975 7.972524 6.779654 4.034711 3.635992 2.441471 1.336934 6.925163 5.737860 6.237822 8.177361 5.183227 6.537110 8.376098 4.386676 2.675716 2.289143 5.874878 1.445840 0.000000 7.005822 9.085240 7.222051 5.133704 6.170811 4.582221 2.166871 4.671037 6.750491 5.261557 7.555500 1.118986 2.177884 2.736710 2.852128 3.499900 4.182232 4.259465 5.699784 5.317513 6.546699 5.950981 6.431408 7.487125 0.000000 7.489595 9.418636 6.476500 4.456618 4.999094 4.825137 2.101157 4.235790 6.409617 5.389644 7.596127 1.107860 2.178232 3.410541 2.572073 2.810892 4.580182 4.004198 5.173436 5.203527 6.421538 5.154598 6.700672 7.694457 1.787514 0.000000 6.775704 8.000605 4.800089 2.734343 4.148279 6.300315 3.459465 2.895190 4.605757 4.412542 5.944784 2.175712 1.105128 4.093059 4.618905 2.192818 5.505189 5.898224 3.512221 3.857073 4.762127 3.614540 5.612155 6.276982 2.491750 2.483054 0.000000 5.125578 6.712110 5.675709 4.037552 5.051966 5.272946 2.835786 2.656941 4.524629 3.062010 5.086599 2.187558 1.105410 2.842496 4.259127 2.176194 4.206904 5.251544 3.733294 2.993976 4.144100 4.469116 4.188859 5.077832 2.500709 3.095084 1.778841 0.000000 4.064447 6.603114 7.451943 5.995612 6.483826 3.422404 2.132812 3.884114 5.873066 2.956546 5.707485 2.725998 2.741607 1.104622 3.402468 3.256273 2.155473 3.851474 5.235925 3.720294 5.078917 6.181518 3.887158 5.200085 3.040601 3.757087 3.745701 2.174737 0.000000 5.535448 8.260402 8.744606 6.981712 7.664968 2.782408 2.158658 5.404628 7.485650 4.758435 7.464773 2.781104 3.561799 1.118612 2.752377 4.472382 2.181783 3.318813 6.714720 5.452992 6.803324 7.438803 5.629427 6.946509 2.564090 3.723795 4.382987 3.215263 1.803440 0.000000 7.628961 10.318719 9.234463 7.293857 7.695147 2.763863 2.163717 6.327568 8.623714 6.423997 9.150433 2.777178 4.266232 2.753232 1.118716 4.970232 3.305069 2.175274 7.557244 6.833022 8.235441 7.869983 7.530450 8.829068 2.709323 2.939572 4.920311 4.593054 3.774785 2.589546 0.000000 7.856247 10.301143 8.325770 6.530353 6.508491 3.430711 2.123278 5.701937 8.004881 6.254426 8.840631 2.674241 4.027445 3.399467 1.106902 4.247642 3.858040 2.173243 6.832437 6.431563 7.793706 6.963935 7.482726 8.689503 3.194639 2.300458 4.665540 4.693893 4.233919 3.764392 1.800373 0.000000 5.148613 6.856904 5.428506 4.242641 3.956548 4.697504 2.459893 2.103890 4.373480 2.847667 5.112783 2.649009 2.162234 3.121354 3.678653 1.104090 3.809950 4.265462 3.396969 2.720292 4.045672 4.082558 4.163648 5.131849 3.691535 3.000218 3.079881 2.588571 2.819451 4.093640 4.564765 3.807288 0.000000 6.671018 7.851300 4.172161 2.781347 2.496384 6.105763 3.454761 2.109427 4.082269 4.097882 5.641925 2.902401 2.200525 4.470581 4.466488 1.102006 5.403419 5.394306 2.788139 3.386409 4.341848 2.798926 5.395870 6.049583 3.897053 2.736737 2.485780 3.093276 4.228821 5.240386 5.247958 4.209561 1.786308 0.000000 4.339764 7.532876 9.790339 8.429300 8.604112 2.062755 3.442596 6.106763 8.030865 4.606946 7.390777 4.658752 5.156685 2.188387 3.848778 5.449979 1.102021 3.331212 7.499412 5.725597 7.042871 8.501996 5.096037 6.535459 4.853458 5.512635 6.186548 4.707325 2.537424 2.483593 4.089589 4.889775 4.662600 6.301593 0.000000 4.275452 7.221203 8.684365 7.489557 7.268498 2.124606 2.761239 5.050077 7.058668 3.860649 6.688584 4.123256 4.516047 2.176026 3.286733 4.339807 1.111254 2.681875 6.439317 4.818194 6.181164 7.379029 4.591742 6.002190 4.719337 4.784548 5.617056 4.345225 2.456882 3.099249 3.998495 4.082537 3.355502 5.066042 1.807138 0.000000 6.674887 9.406766 9.130673 7.744100 7.273035 2.122430 2.752962 5.965588 8.184201 5.704311 8.438810 4.104780 5.046827 3.279986 2.178028 4.807233 2.676378 1.111700 7.253665 6.259599 7.647896 7.769608 6.695923 8.011775 4.784222 4.212574 6.007225 5.383924 4.059856 4.001493 3.096645 2.485128 3.871886 5.049038 3.664219 2.472664 0.000000 7.910349 10.828790 10.453120 8.814170 8.619353 2.062487 3.442926 7.361323 9.652877 7.115940 9.938463 4.643832 5.929875 3.856645 2.190582 6.076870 3.332230 1.102472 8.656494 7.710233 9.135726 9.071645 8.096063 9.467887 4.970596 4.685072 6.780347 6.252454 4.887702 4.110787 2.480372 2.555617 5.294845 6.288627 4.113406 3.668316 1.809762 0.000000 C13H14Cl2F3N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0732095999998 AuxInfo=1/0/N:13,12,16,14,15,17,18,24,23,21,20,19,22,2,1,3,4,5,11,10,9,7,8,6/E:(4,5)(6,7)(16,17,18)/CRV:8.3,9.3,10.3,11.3,12.3,19.2,20.2,21.2/rA:38ClClFFFONNN2N2N2CCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s12;s7;s7;s8s13;s6s14;s6s15;s8s9;s8s10;s9s11s20;s3s4s5s19;s1s10;s2s11s23;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1826514 0.1542358 0.0876783 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= 16290 NPrTT= 82354 LenC2= 13329 LenP2D= 40989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2070.50498164248 -2069.48674058531 1.018241057163 -2070.19205027688 -0.705309691571 -2069.52757576243 0.664474514459 -2070.81773720882 -1.290161446396 -2070.82189661467 -0.004159405847 -2070.83541192716 -0.013515312496 -2070.83918346242 -0.003771535260 -2070.83952011028 -0.000336647850 -2070.83954881494 -0.000028704670 -2070.83955810388 -0.000009288930 -2070.83956210179 -0.000003997917 -2070.83970064748 -0.000138545685 -2070.83969857789 0.000002069591 -2070.83970148238 -0.000002904498 -2070.83970148850 -0.000000006120 -2070.83970158162 -0.000000093111 -2070.83970158669 -0.000000005076 -2070.83970158810 -0.000000001404 -2070.83970158817 -0.000000000076 -2070.83970158813 0.000000000038 -2070.83970159 21 2.063247323702e+03 -9.747371141464e+03 3.180158540393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516621. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.78D+02 1.92D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.65D+02 4.63D+00. 114 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.57D+00 2.42D-01. 114 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.60D-03 7.41D-03. 87 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.52D-07 7.09D-05. 21 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.44D-10 8.51D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.79D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 567 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.755 16.466 274.571 -2.698 -1.625 117.524 397.279 19.270 552.091 -5.733 -12.852 197.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4313.900S 2018-04-22T15:07:04.000+02:00 -100.74185 -100.73239 -24.33661 -24.33187 -24.33159 -18.76504 -14.12064 -14.07889 -14.06884 -14.05335 -14.01124 -10.19121 -10.04978 -10.04358 -10.03668 -10.02922 -10.01563 -9.97362 -9.94758 -9.94560 -9.94543 -9.93461 -9.93084 -9.92888 -9.22066 -9.21123 -7.04683 -7.03747 -7.03295 -7.03164 -7.02348 -7.02219 -1.22065 -1.14678 -1.13721 -1.01679 -0.96200 -0.93927 -0.91885 -0.87377 -0.85561 -0.83051 -0.79413 -0.76031 -0.74647 -0.70780 -0.69247 -0.68129 -0.63867 -0.63576 -0.62462 -0.59647 -0.59299 -0.56401 -0.55751 -0.54848 -0.54709 -0.52875 -0.51279 -0.50549 -0.48734 -0.47678 -0.46701 -0.44869 -0.44146 -0.43036 -0.42843 -0.42435 -0.42208 -0.41958 -0.41437 -0.41002 -0.40319 -0.39039 -0.38749 -0.38354 -0.38265 -0.37506 -0.37259 -0.37002 -0.35710 -0.35327 -0.34442 -0.33080 -0.32490 -0.32342 -0.31804 -0.31511 -0.31070 -0.31060 -0.29247 -0.27965 -0.27516 -0.26371 -0.25855 -0.25191 -0.21061 -0.18717 -0.14317 -0.09098 -0.07345 -0.05818 -0.03330 -0.00637 0.02031 0.03847 0.04203 0.04880 0.05360 0.06261 0.07294 0.07854 0.08925 0.09429 0.09758 0.10721 0.11155 0.11644 0.11954 0.12644 0.13205 0.14074 0.14801 0.15471 0.15695 0.16130 0.16721 0.16926 0.17936 0.18641 0.19118 0.19462 0.19718 0.20060 0.20264 0.20810 0.21459 0.21884 0.22870 0.23781 0.24111 0.25138 0.26951 0.27647 0.27868 0.28855 0.29106 0.29801 0.30089 0.30968 0.31387 0.31729 0.31890 0.32174 0.32680 0.34084 0.34511 0.34594 0.34939 0.35478 0.36294 0.36846 0.37891 0.38151 0.38618 0.39616 0.40912 0.41375 0.41718 0.42607 0.43202 0.44156 0.45407 0.46570 0.47102 0.48280 0.50152 0.51986 0.53242 0.54991 0.55588 0.57157 0.58129 0.59028 0.59671 0.61390 0.61790 0.63332 0.64431 0.66723 0.67669 0.68641 0.69774 0.70175 0.70911 0.71786 0.72304 0.72997 0.74401 0.75738 0.77079 0.79444 0.80473 0.82734 0.83122 0.85428 0.85851 0.86666 0.88530 0.89562 0.91035 0.91167 0.91686 0.94239 0.95245 0.95453 0.96312 0.97837 1.00290 1.00575 1.01709 1.02964 1.03931 1.04415 1.06385 1.07118 1.07995 1.08237 1.11179 1.11612 1.12997 1.13565 1.15389 1.15539 1.17738 1.18860 1.21333 1.24404 1.25656 1.26745 1.30683 1.34333 1.37044 1.42500 1.47551 1.48955 1.51196 1.54523 1.70334 1.75273 1.87726 2.18328 5.82784 5.82795 5.86425 5.86562 5.88941 5.92203 8.74229 8.91893 22.21928 22.33091 22.39649 22.44836 22.47262 22.50854 22.53950 22.55116 22.56670 22.58272 22.60568 22.64228 22.64644 31.43920 31.45670 31.49929 31.51599 31.52495 41.51756 52.86966 52.92446 53.03690 217.64214 217.83883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl F F F O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.037474 0.035164 -0.104945 -0.158599 -0.156636 -0.243658 -0.118587 -0.175156 0.012415 0.149283 0.190881 -0.337464 -0.446325 -0.349836 -0.340255 -0.374471 -0.325324 -0.315657 0.135475 0.036361 -0.140752 0.298456 -0.189616 -0.208853 0.208725 0.210323 0.244868 0.234415 0.233126 0.200160 0.197181 0.209948 0.283077 0.243839 0.219896 0.196527 0.191014 0.217529 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 Cl F F F O N N N N N C C C C C C C C C C C C C 0.037474 0.035164 -0.104945 -0.158599 -0.156636 -0.243658 -0.118587 -0.175156 0.012415 0.149283 0.190881 0.081584 0.032958 0.083450 0.066874 0.152444 0.091099 0.092885 0.135475 0.036361 -0.140752 0.298456 -0.189616 -0.208853 0.00000 1.74180427e+00 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