Gaussian 09 GINC-KIMIK2028 CBGUSER 000242177 EM64L-G09RevD.01 17-Jan-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 245.6228999999999 0 1 AuxInfo=1/0/N:5,6,18,17,7,8,16,15,9,10,14,13,12,11,1,4,3,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34ClNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s2s8;s2s3;s1s4s11;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11470.inp" -scrdir="/scratch/" chk=000242177.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 000242177 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 R36 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 15 15 16 16 17 17 18 12 9 10 11 11 13 12 14 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 12 14 15 16 17 31 18 32 18 33 34 1.7171 1.4987 1.5002 1.4123 1.3436 1.3903 1.3185 1.3936 1.5365 1.533 1.1086 1.1078 1.5346 1.1081 1.1086 1.5371 1.1092 1.1081 1.5356 1.1072 1.1117 1.1155 1.1116 1.1135 1.1098 1.4731 1.4288 1.429 1.4279 1.3739 1.0906 1.3739 1.0915 1.4259 1.0907 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 2 2 2 7 7 27 2 2 2 8 8 29 2 2 3 1 1 4 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 14 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 12 12 4 11 11 14 15 15 13 16 16 17 31 31 18 32 32 18 33 33 17 34 34 113.7535 116.1895 116.1969 118.7688 117.908 114.2366 108.4975 109.6029 109.1496 109.7042 105.2559 115.3074 108.4846 109.2096 109.4577 108.3554 105.588 113.5557 110.0554 109.4404 109.6874 108.0593 105.727 113.9601 109.3382 109.7159 109.1839 108.9342 105.3514 110.0353 108.4393 111.6847 109.1897 111.1197 106.241 108.8581 110.4008 111.0121 110.7147 110.3748 105.4622 120.6739 119.8367 119.1944 117.6884 119.3477 122.9102 120.8922 119.7451 119.3539 120.2853 119.793 119.9163 119.4015 118.4565 122.1418 119.3104 118.4912 122.1984 121.1581 120.3958 118.446 120.8592 120.5488 118.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 11 11 14 14 12 12 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 3 3 3 3 15 15 3 3 14 14 4 4 13 13 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 27 28 7 27 28 8 29 30 8 29 30 3 12 3 12 2 12 14 15 1 11 13 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 4 1 4 4 16 4 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -64.1555 176.4781 59.7443 156.9113 37.545 -79.1889 84.4581 -37.2656 -153.8528 -136.612 101.6644 -14.9228 15.0076 -158.7051 -122.9159 63.3713 -173.6812 0.0715 -1.776 179.3135 176.3593 -0.9543 -0.785 -179.9407 40.4768 163.6104 -81.7747 162.4789 -74.3875 40.2275 -83.0848 40.0488 154.6638 -88.7132 34.6807 150.4562 149.6429 -86.9632 28.8123 34.7938 158.1877 -86.0368 36.1785 158.6613 -86.2637 -86.4376 36.0453 151.1203 158.8862 -78.631 36.4441 75.3758 -165.7165 -48.8515 -48.2192 70.6885 -172.4465 -163.02 -44.1124 72.7526 -90.7692 30.7633 147.1546 146.6635 -91.8041 24.5872 32.1007 153.6331 -89.9756 -2.0976 175.1733 -175.9036 1.3674 2.2085 -178.6369 -178.8767 0.2779 178.6429 -1.1987 -0.2845 179.8738 179.0458 -0.8782 -0.113 179.9629 0.1289 -179.9039 179.9644 -0.0684 -0.0465 -179.9905 179.8747 -0.0694 0.039 179.9841 -179.9288 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 10440 NPrTT= 52428 LenC2= 9248 LenP2D= 29992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.36D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00319 0.00575 0.00676 0.00913 0.01140 0.01695 0.01724 0.01850 0.01944 0.01956 0.01983 0.02085 0.02089 0.02138 0.02161 0.02251 0.02282 0.02389 0.02793 0.03293 0.03600 0.04346 0.04530 0.04632 0.04676 0.04725 0.04911 0.05364 0.05774 0.06239 0.07258 0.08028 0.08685 0.08749 0.08789 0.08818 0.08921 0.09610 0.09698 0.12578 0.12639 0.13001 0.15007 0.15744 0.15958 0.16000 0.16093 0.16724 0.17879 0.20898 0.21994 0.22190 0.22583 0.23698 0.23945 0.24524 0.24964 0.25297 0.26988 0.27521 0.28166 0.28785 0.28975 0.29796 0.31281 0.31964 0.32164 0.32267 0.32449 0.32542 0.32664 0.32741 0.32754 0.32802 0.32822 0.32842 0.32900 0.32984 0.34332 0.34660 0.34738 0.34806 0.35115 0.37815 0.39105 0.40603 0.41868 0.44647 0.45686 0.46795 0.48321 0.51011 0.55664 0.58018 0.60840 RFO step: Lambda=-2.68778199D-07. 1 2 3 0.00157244 0.00000139 0.00000000 0.00000576 0.00000571 0.00000571 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.51888 2.80481 2.81363 2.62449 2.56964 2.61017 2.47330 2.62847 2.93470 2.92898 2.09315 2.09706 2.93881 2.09444 2.09373 2.92416 2.09267 2.09459 2.92488 2.09237 2.08744 2.08009 2.10326 2.09936 2.07780 2.77759 2.73359 2.70043 2.68853 2.64610 2.06776 2.64691 2.06788 2.70452 2.07060 2.06932 2.02468 2.06110 2.13765 2.10046 2.08351 2.01380 1.88572 1.91658 1.90968 1.88714 1.84349 2.01841 1.88528 1.90525 1.91167 1.88590 1.85018 2.00844 1.93100 1.89575 1.91534 1.84650 1.85898 2.01519 1.89714 1.93120 1.89273 1.87082 1.84937 1.99135 1.86791 1.91037 1.92806 1.90238 1.85906 1.98450 1.87601 1.89466 1.92463 1.91688 1.86273 2.06425 2.18220 2.03584 2.00184 2.11323 2.16250 2.10976 2.10085 2.07196 2.06339 2.11120 2.10727 2.09083 2.06594 2.12623 2.08321 2.06882 2.13111 2.11298 2.08854 2.08167 2.09979 2.09584 2.08753 -0.99522 -3.13359 1.14152 2.50129 0.36292 -1.64516 1.35182 -0.78359 -2.79231 -2.16170 1.98608 -0.02264 0.21487 -2.87975 -2.54746 0.64110 3.10020 -0.08442 -0.03693 -3.14045 2.96962 -0.05905 -0.06843 3.12804 0.70102 2.84958 -1.42932 2.84409 -1.29054 0.71375 -1.43656 0.71199 2.71628 -1.48851 0.69455 2.72916 2.66439 -1.43574 0.59888 0.66471 2.84777 -1.40081 0.58471 2.71543 -1.54382 -1.54987 0.58085 2.60478 2.72534 -1.42713 0.59681 1.22912 -2.94892 -0.91198 -0.96206 1.14308 -3.10316 -2.96117 -0.85603 1.18091 -1.50653 0.60181 2.64988 2.64358 -1.53127 0.51680 0.65404 2.76238 -1.47274 0.21316 -3.04826 -2.88215 0.13961 0.11915 -3.07719 -3.05990 0.02695 3.07811 -0.04295 -0.02623 3.13589 3.07560 -0.05618 -0.00974 -3.14152 0.00887 -3.12994 3.12920 -0.00961 -0.00822 3.14082 3.12319 -0.01095 0.00883 -3.14018 -3.13553 -0.00136 -0.00003 -0.00006 -0.00001 -0.00009 0.00005 -0.00002 0.00002 0.00002 -0.00006 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 -0.00009 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00011 0.00016 -0.00004 -0.00014 0.00012 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00012 0.00022 0.00022 -0.00006 0.00010 0.00019 -0.00001 0.00000 0.00010 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 0.00006 -0.00004 -0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00007 0.00000 -0.00011 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00010 -0.00027 -0.00026 -0.00001 -0.00006 -0.00005 0.00003 -0.00010 0.00007 -0.00002 0.00008 -0.00010 0.00004 0.00007 -0.00016 0.00003 0.00013 -0.00011 0.00002 0.00001 0.00005 0.00001 0.00003 0.00009 -0.00012 -0.00007 0.00003 -0.00004 0.00013 -0.00001 -0.00010 0.00006 -0.00004 0.00003 0.00006 -0.00014 0.00003 0.00000 0.00020 -0.00017 0.00010 0.00006 -0.00026 0.00019 -0.00015 0.00020 -0.00005 -0.00008 0.00003 0.00005 0.00017 -0.00007 -0.00008 0.00001 0.00001 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0.00032 0.00052 0.00035 0.00039 0.00058 0.00042 0.00012 0.00032 0.00032 0.00021 0.00042 0.00042 0.00026 0.00047 0.00046 -0.00091 -0.00077 -0.00095 -0.00097 -0.00084 -0.00102 -0.00095 -0.00082 -0.00099 0.00002 0.00009 -0.00002 -0.00013 -0.00006 -0.00016 -0.00014 -0.00006 -0.00017 0.00047 0.00027 0.00021 0.00037 0.00018 0.00012 0.00056 0.00036 0.00030 -0.00036 -0.00070 -0.00105 -0.00140 -0.00081 -0.00037 -0.00042 0.00002 0.00038 0.00031 -0.00001 -0.00007 0.00046 0.00030 0.00001 -0.00014 -0.00003 0.00002 0.00005 0.00010 -0.00004 -0.00002 0.00012 0.00014 0.00005 0.00003 0.00000 -0.00002 -0.00048 -0.00008 -0.00001 -0.00012 0.00000 -0.00004 0.00022 -0.00005 -0.00012 -0.00007 -0.00001 -0.00002 0.00004 -0.00001 -0.00005 -0.00005 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00011 -0.00004 -0.00008 0.00001 -0.00008 0.00008 -0.00012 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00021 -0.00002 -0.00003 -0.00019 -0.00016 0.00017 0.00013 -0.00004 -0.00003 0.00005 -0.00003 -0.00011 0.00003 0.00010 0.00002 -0.00006 0.00001 -0.00001 -0.00002 0.00007 -0.00006 0.00002 -0.00005 0.00017 -0.00014 0.00005 0.00017 -0.00013 -0.00002 0.00009 -0.00009 -0.00004 -0.00007 -0.00002 0.00017 -0.00001 -0.00007 0.00001 -0.00018 -0.00003 0.00017 0.00006 -0.00008 0.00007 -0.00030 0.00021 0.00011 -0.00058 0.00049 0.00005 -0.00008 0.00007 0.00003 0.00018 -0.00006 -0.00009 -0.00002 0.00021 -0.00019 0.00004 0.00006 -0.00009 0.00004 -0.00022 0.00018 0.00000 -0.00017 0.00016 -0.00069 -0.00062 -0.00070 -0.00022 -0.00014 -0.00023 0.00052 0.00057 0.00042 -0.00006 -0.00001 -0.00016 0.00075 0.00019 0.00134 0.00078 0.00133 0.00185 0.00010 -0.00049 0.00086 0.00113 0.00095 0.00014 0.00050 0.00046 0.00052 0.00038 0.00034 0.00039 0.00051 0.00047 0.00052 -0.00003 0.00017 0.00022 0.00001 0.00021 0.00026 -0.00007 0.00013 0.00018 -0.00066 -0.00051 -0.00065 -0.00059 -0.00045 -0.00058 -0.00065 -0.00051 -0.00064 0.00021 0.00013 0.00009 0.00009 0.00000 -0.00004 0.00001 -0.00007 -0.00011 0.00028 0.00017 0.00024 0.00026 0.00015 0.00022 0.00030 0.00019 0.00026 -0.00170 -0.00205 -0.00225 -0.00260 -0.00161 -0.00081 -0.00103 -0.00022 0.00079 0.00058 0.00021 0.00000 0.00094 0.00074 0.00010 -0.00010 -0.00009 -0.00002 0.00014 0.00020 0.00003 0.00005 0.00024 0.00026 -0.00003 -0.00006 -0.00010 -0.00013 3.51840 2.80473 2.81362 2.62437 2.56964 2.61013 2.47351 2.62842 2.93458 2.92891 2.09314 2.09704 2.93885 2.09443 2.09369 2.92411 2.09265 2.09463 2.92489 2.09239 2.08743 2.08020 2.10321 2.09929 2.07781 2.77751 2.73367 2.70031 2.68851 2.64609 2.06773 2.64686 2.06787 2.70432 2.07059 2.06928 2.02449 2.06094 2.13782 2.10059 2.08347 2.01377 1.88578 1.91655 1.90957 1.88718 1.84359 2.01843 1.88523 1.90526 1.91167 1.88588 1.85025 2.00837 1.93102 1.89570 1.91552 1.84637 1.85904 2.01537 1.89701 1.93118 1.89282 1.87073 1.84933 1.99129 1.86789 1.91055 1.92804 1.90231 1.85907 1.98433 1.87598 1.89483 1.92470 1.91681 1.86280 2.06395 2.18241 2.03595 2.00126 2.11372 2.16255 2.10969 2.10092 2.07198 2.06357 2.11115 2.10718 2.09081 2.06615 2.12603 2.08324 2.06888 2.13102 2.11302 2.08832 2.08184 2.09979 2.09568 2.08769 -0.99591 -3.13420 1.14081 2.50107 0.36278 -1.64539 1.35233 -0.78302 -2.79189 -2.16176 1.98607 -0.02280 0.21562 -2.87956 -2.54612 0.64188 3.10153 -0.08257 -0.03682 -3.14094 2.97048 -0.05792 -0.06749 3.12818 0.70153 2.85004 -1.42880 2.84447 -1.29020 0.71414 -1.43605 0.71246 2.71680 -1.48854 0.69472 2.72938 2.66440 -1.43552 0.59913 0.66464 2.84790 -1.40063 0.58405 2.71492 -1.54447 -1.55046 0.58040 2.60420 2.72469 -1.42763 0.59616 1.22933 -2.94880 -0.91189 -0.96197 1.14308 -3.10320 -2.96116 -0.85610 1.18080 -1.50625 0.60198 2.65012 2.64384 -1.53112 0.51702 0.65434 2.76257 -1.47248 0.21146 -3.05031 -2.88440 0.13702 0.11753 -3.07800 -3.06092 0.02672 3.07890 -0.04237 -0.02602 3.13589 3.07654 -0.05545 -0.00963 3.14157 0.00878 -3.12996 3.12934 -0.00941 -0.00820 3.14087 3.12343 -0.01069 0.00880 -3.14024 -3.13563 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000028 0.008561 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.278726e-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 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 15 15 16 16 17 17 18 12 9 10 11 11 13 12 14 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 12 14 15 16 17 31 18 32 18 33 34 1.8621 1.4842 1.4889 1.3888 1.3598 1.3812 1.3088 1.3909 1.553 1.55 1.1076 1.1097 1.5552 1.1083 1.108 1.5474 1.1074 1.1084 1.5478 1.1072 1.1046 1.1007 1.113 1.1109 1.0995 1.4698 1.4466 1.429 1.4227 1.4003 1.0942 1.4007 1.0943 1.4312 1.0957 1.095 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 10 11 12 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 2 2 2 7 7 27 2 2 2 8 8 29 2 2 3 1 1 4 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 14 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 12 12 4 11 11 14 15 15 13 16 16 17 31 31 18 32 32 18 33 33 17 34 34 116.0056 118.0925 122.4786 120.3474 119.3762 115.3822 108.044 109.8122 109.4164 108.1253 105.6244 115.6465 108.0188 109.163 109.5309 108.0543 106.0077 115.075 110.6381 108.6186 109.7412 105.7968 106.5119 115.4621 108.6983 110.6499 108.4454 107.1903 105.961 114.0962 107.0236 109.4564 110.4696 108.9984 106.5163 113.7037 107.4872 108.556 110.2734 109.8294 106.7268 118.2729 125.031 116.6451 114.6969 121.0791 123.9021 120.8806 120.3699 118.7144 118.2235 120.9631 120.7375 119.7957 118.3696 121.8238 119.359 118.5346 122.1039 121.0648 119.6643 119.2707 120.3089 120.083 119.6068 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 11 11 14 14 12 12 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 3 3 3 3 15 15 3 3 14 14 4 4 13 13 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 27 28 7 27 28 8 29 30 8 29 30 3 12 3 12 2 12 14 15 1 11 13 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 4 1 4 4 16 4 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -57.0219 -179.5413 65.404 143.3132 20.7939 -94.2608 77.4534 -44.8962 -159.9874 -123.8564 113.794 -1.2972 12.3114 -164.9976 -145.9586 36.7325 177.6282 -4.837 -2.1158 -179.9344 170.1464 -3.3833 -3.9209 179.2232 40.1656 163.2689 -81.894 162.9545 -73.9423 40.8948 -82.3091 40.7942 155.6313 -85.2852 39.7947 156.3693 152.6585 -82.2616 34.3131 38.085 163.1649 -80.2604 33.5015 155.5828 -88.4545 -88.8012 33.2801 149.2428 156.1504 -81.7683 34.1945 70.4237 -168.9609 -52.2525 -55.1218 65.4936 -177.798 -169.6625 -49.0471 67.6613 -86.3176 34.4815 151.8269 151.4659 -87.735 29.6104 37.4736 158.2727 -84.3819 12.2132 -174.6523 -165.1352 7.9993 6.8266 -176.3102 -175.3193 1.544 176.3626 -2.4611 -1.5028 179.6735 176.2188 -3.2189 -0.558 180.0043 0.5083 -179.3324 179.2902 -0.5506 -0.4712 179.956 178.9457 -0.6271 0.506 -179.9191 -179.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.6228999999999 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10.176647 10.500392 2.572677 2.386727 0.000000 5.396380 4.126812 6.387345 7.300001 2.183787 1.107957 3.050382 2.171190 4.137130 3.511274 5.387767 6.001759 7.662536 8.098836 8.779087 9.503592 10.060227 10.389957 2.375847 3.071288 1.770095 0.000000 5.016950 2.773967 4.367816 5.977797 2.199684 2.756662 1.107393 2.995271 2.185946 3.342689 3.814773 4.819027 5.635066 6.386338 6.519175 7.760055 7.841926 8.394028 2.683808 3.082529 3.820955 2.836457 0.000000 6.363022 3.441524 4.647034 6.871658 2.174374 3.517777 1.108407 4.136747 2.134673 4.102413 4.488822 5.791332 5.957052 7.000143 6.557042 8.340171 7.946900 8.748131 2.354603 2.626607 4.326520 3.834002 1.775556 0.000000 3.524646 3.422157 5.651268 5.726702 3.521640 2.179105 4.134351 1.107232 4.296424 2.169344 4.366618 4.488775 6.725287 6.774604 8.045878 8.102837 9.161482 9.191711 4.330756 3.848163 2.358112 2.640355 4.063293 5.211518 0.000000 3.058667 2.608333 4.719192 5.054129 3.130220 2.202343 3.115257 1.104623 3.377736 2.150911 3.516178 3.786219 5.816020 5.991937 7.086859 7.354317 8.240056 8.362491 3.945615 3.802251 3.061951 2.368998 2.681497 4.187764 1.766014 0.000000 5.033628 2.090747 2.290166 4.775748 3.546860 4.428755 2.190292 4.175635 1.100739 3.429796 2.500366 3.908503 3.566330 4.685756 4.200712 5.986367 5.587727 6.355165 4.299933 3.691851 5.294781 4.995081 2.564677 2.397975 5.222150 4.085034 0.000000 5.383369 2.131253 3.108442 5.412122 2.803019 3.807637 2.180490 3.778855 1.112996 2.830554 3.014694 4.421985 4.433036 5.454718 5.122215 6.781195 6.490201 7.215137 3.648285 2.430384 4.374453 4.661999 3.098656 2.506466 4.725539 4.165276 1.773967 0.000000 4.188882 2.108344 4.093176 5.139511 2.822050 2.722491 3.192550 2.195770 2.649140 1.110936 3.177157 3.966196 5.290539 5.736532 6.400575 7.093308 7.611025 7.916225 3.878979 2.429160 2.917042 3.784464 3.783757 4.093434 2.704631 3.057241 3.663353 2.510713 0.000000 2.550126 2.113705 3.833533 3.856243 4.080014 3.508062 4.128222 2.181549 3.417174 1.099522 2.587936 2.697795 4.763966 4.774624 6.089275 6.079334 7.127387 7.127664 5.160556 4.028356 3.851067 4.328606 4.313047 5.161291 2.332780 2.649485 4.184863 3.676607 1.773765 0.000000 6.605764 4.886691 2.657537 4.603757 7.305598 8.070288 6.045343 7.422458 4.711601 6.231971 4.013835 4.789670 2.173777 3.459721 1.094210 3.954705 2.184919 3.467253 8.095477 7.188286 8.839290 8.719424 6.312849 6.080244 8.271304 7.268548 3.858138 4.777914 6.439575 6.420455 0.000000 5.147678 6.237047 4.626289 2.671762 9.463115 9.388145 8.524478 8.044577 7.216736 6.981248 4.867422 3.974324 3.473999 2.170003 3.954532 1.094274 3.462707 2.188268 10.497425 9.491273 10.060925 9.957763 8.420523 9.147341 8.358437 7.709663 6.846457 7.590114 7.608647 6.397058 5.048482 0.000000 7.829775 6.954892 4.596802 5.304874 9.688867 10.294583 8.445395 9.436125 7.076665 8.199138 5.799512 6.039992 3.441232 3.916099 2.163331 3.440422 1.095717 2.186849 10.533808 9.571227 11.051810 10.934480 8.604310 8.554919 10.156309 9.206702 6.267369 7.170322 8.491563 8.128773 2.519648 4.362408 0.000000 7.277154 7.480970 5.323592 4.609997 10.584630 10.845136 9.458215 9.695942 8.066006 8.501498 6.124697 5.748783 3.943754 3.434006 3.448249 2.167641 2.189948 1.095035 11.548165 10.527774 11.567469 11.459000 9.470438 9.827487 10.201059 9.395087 7.436954 8.293936 8.964755 8.126568 4.364232 2.531239 2.507907 0.000000 0.7775622 0.2206909 0.1765411 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= 213 213 213 213 213 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 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= 10440 NPrTT= 52428 LenC2= 9213 LenP2D= 29810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1165.99719259771 -1165.89342879396 0.103763803759 -1166.22362165300 -0.330192859040 -1166.24145729217 -0.017835639178 -1166.33674270926 -0.095285417082 -1166.34259714625 -0.005854436995 -1166.34416550018 -0.001568353926 -1166.34439899241 -0.000233492236 -1166.34443103558 -0.000032043172 -1166.34443243770 -0.000001402116 -1166.34456081599 -0.000128378287 -1166.34456112849 -0.000000312502 -1166.34456104785 0.000000080634 -1166.34456122863 -0.000000180777 -1166.34456124014 -0.000000011511 -1166.34456124092 -0.000000000782 -1166.34456124100 -0.000000000074 -1166.34456124099 0.000000000013 -1166.34456124099 -0.000000000005 -1166.34456124 19 1.161969403186e+03 -5.554194869971e+03 1.816257878429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18784169e-01 -8.12628641e-01 2.73547599e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027787278 0.040151875 -0.008090166 -0.016819867 -0.014484621 0.016242822 -0.002353711 -0.004483630 -0.002342339 -0.003936102 -0.000687565 0.000327468 0.009159576 -0.005501524 0.001143645 0.013022879 0.003400850 0.001960106 0.000241449 -0.005238861 -0.005205994 0.002863894 0.011077480 -0.000277704 -0.008096759 0.003927486 -0.011900889 0.002265916 0.007041405 -0.003978725 0.005147489 0.005998282 -0.004934698 -0.024495975 -0.037642922 0.007827877 0.007104527 -0.008720443 0.000994260 -0.005203369 0.009802809 0.000023949 0.019295034 -0.002009638 0.000024390 0.014364275 0.014839744 -0.001366179 -0.018835640 -0.000289504 -0.000095448 -0.014541599 -0.011820635 0.000935174 0.000554135 0.000929730 0.001101838 -0.001460382 -0.001460440 -0.000298233 0.000629703 -0.000507663 0.000455431 -0.000045234 0.000021458 0.000034996 -0.001560335 -0.001335022 0.000777868 -0.001193592 -0.000966679 0.001638381 0.001785305 0.000025965 0.000513102 -0.002555660 -0.002055168 0.005835237 0.002096332 0.005681240 0.006203677 0.000576459 0.001276197 0.000496505 -0.002057798 -0.001097825 -0.002843736 -0.000195962 -0.004285976 -0.005440825 0.001584024 -0.001836737 0.000297791 0.000208855 0.001930340 -0.000225962 -0.001642758 -0.003104036 0.000274081 -0.003692390 0.001424030 -0.000107700 0.040151875 0.008967670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.35824509446 -1166.35829410173 -0.000049007270 -1166.35829250878 0.000001592951 -1166.35829446657 -0.000001957786 -1166.35829451112 -0.000000044546 -1166.35829452663 -0.000000015510 -1166.35829452986 -0.000000003236 -1166.35829453001 -0.000000000145 -1166.35829453003 -0.000000000023 -1166.35829453 9 1.161497458063e+03 -5.521347463350e+03 1.800113681947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699897 -14.033819 -14.024633 -14.006963 -10.003273 -9.998739 -9.953082 -9.951835 -9.935380 -9.927835 -9.917944 -9.915191 -9.914497 -9.912134 -9.899633 -9.896950 -9.895294 -9.894309 -9.178839 -7.004321 -6.991475 -6.990433 -0.924678 -0.879433 -0.835509 -0.782794 -0.758048 -0.731057 -0.703911 -0.688916 -0.684351 -0.639408 -0.613977 -0.591279 -0.583258 -0.552406 -0.535612 -0.509058 -0.494564 -0.487647 -0.466507 -0.432453 -0.430813 -0.422067 -0.411303 -0.403054 -0.397244 -0.392878 -0.391981 -0.384849 -0.370213 -0.343300 -0.341468 -0.331575 -0.330891 -0.326541 -0.319494 -0.315600 -0.309868 -0.287692 -0.281779 -0.275224 -0.272598 -0.269024 -0.251073 -0.244704 -0.223572 -0.210273 -0.186082 -0.096465 -0.055225 -0.030119 -0.028004 0.030450 0.077801 0.081704 0.087528 0.093525 0.104303 0.106714 0.118533 0.121365 0.126539 0.130479 0.134436 0.140080 0.141029 0.143923 0.151130 0.154527 0.164503 0.167615 0.184074 0.190354 0.199302 0.201820 0.218825 0.224371 0.226919 0.231999 0.236519 0.246146 0.252453 0.253393 0.261595 0.269251 0.276922 0.282388 0.288647 0.301884 0.308955 0.313151 0.320032 0.324756 0.326119 0.330332 0.335897 0.346126 0.347656 0.353268 0.360058 0.364146 0.366559 0.369347 0.377641 0.389026 0.398088 0.403199 0.411779 0.417377 0.419205 0.429648 0.441518 0.446541 0.451547 0.457303 0.462505 0.475287 0.482643 0.499095 0.505219 0.522295 0.527003 0.535061 0.551449 0.573764 0.600363 0.605581 0.614237 0.623473 0.639713 0.653963 0.669896 0.681282 0.712688 0.728057 0.733609 0.755423 0.778377 0.792852 0.808212 0.830132 0.855692 0.862944 0.886526 0.901676 0.926380 0.930678 0.942984 0.954541 0.967431 0.979136 0.993673 1.004069 1.011587 1.028259 1.052755 1.096067 1.102812 1.109433 1.127090 1.131584 1.141381 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0.03820 -0.05544 -0.03382 -0.02909 -0.01471 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22398 0.97513 1.00957 1.09171 0.91938 1.79676 1.78924 1.80104 0.22750 0.22860 0.22797 0.84889 0.74825 0.89531 0.83168 0.72344 0.96219 1.15917 0.83105 0.81592 0.73640 0.95821 0.99542 1.12027 0.06065 0.11855 0.33866 1.15967 0.83035 0.87681 0.76491 0.94497 1.10848 0.89086 -0.05454 0.25288 0.30498 1.15967 0.83035 0.88163 0.73798 0.96559 1.14238 0.83969 -0.15198 0.21612 0.27146 1.17431 0.81425 0.72453 0.62571 0.88649 0.86829 0.89459 0.12112 0.12651 0.17455 1.17432 0.81425 0.72479 0.61394 0.87937 0.84965 0.91818 0.15411 0.06829 0.20825 1.17430 0.81422 0.72424 0.62782 0.84824 0.92261 0.88677 0.04122 0.16037 0.16259 1.17430 0.81423 0.72631 0.61474 0.85786 0.88989 0.90906 0.05559 0.15240 0.20192 1.17432 0.81419 0.73406 0.63150 0.92346 0.77765 0.93257 0.10734 0.10247 0.20630 1.17433 0.81418 0.73166 0.66244 0.86535 0.90570 0.85942 0.09507 0.15463 0.13546 1.17438 0.81422 0.77390 0.25436 0.86658 0.87974 0.81203 -0.09761 -0.01839 0.19515 1.17444 0.81405 0.74797 0.68174 0.87700 0.81071 0.83193 0.12197 0.13387 0.23420 1.17437 0.81395 0.76978 0.35419 0.86898 0.93084 0.78754 -0.00112 0.00559 0.20881 1.17434 0.81397 0.76608 0.36329 0.91613 0.86121 0.81858 -0.08600 0.09014 0.22487 1.17438 0.81405 0.75446 0.54955 0.91816 0.93307 0.76411 0.01842 0.17900 0.23690 1.17439 0.81404 0.75629 0.54881 0.90870 0.95104 0.75247 0.05352 0.12925 0.22911 1.17443 0.81415 0.75774 0.53051 0.92834 0.92379 0.74575 0.03901 0.05601 0.24313 1.17441 0.81418 0.75505 0.53381 0.94200 0.90384 0.75922 0.14247 -0.04295 0.24714 0.51492 0.27468 0.51494 0.29088 0.51561 0.27987 0.51497 0.27745 0.51164 0.27985 0.51293 0.28812 0.51332 0.27888 0.51193 0.25611 0.51059 0.22800 0.51243 0.28131 0.51364 0.27404 0.51485 0.24398 0.51245 0.23176 0.51167 0.22805 0.51534 0.25326 0.51512 0.25054 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044503 -0.134297 -0.079357 0.107105 -0.410357 -0.405149 -0.362381 -0.396297 -0.403865 -0.398250 0.345659 -0.427881 0.087062 0.057400 -0.342081 -0.317629 -0.212870 -0.229152 0.210396 0.194174 0.204519 0.207580 0.208507 0.198953 0.207802 0.231954 0.261410 0.206257 0.212315 0.241174 0.255790 0.260271 0.231400 0.234338 0.00000 5.92896608e-01 -1.01855792e+00 2.27399024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5070 -2.5889 0.5780 3.0508 -93.4111 -116.9265 -114.4919 1.6512 1.5302 2.1146 14.8654 -8.6500 -6.2154 1.6512 1.5302 2.1146 -102.8747 -85.7691 -6.4611 -20.4687 -29.0012 -1.7483 -0.8691 -15.3074 -4.2006 -0.3187 -5701.3344 -1680.0124 -250.0572 -1.6348 -43.8216 9.7519 -36.3016 -43.1566 -52.8453 -1242.0249 -1130.6259 -323.8232 6.5776 -10.7204 -15.4807 0 -1166.3582945 8.618E-9 3.788E-5 11.052089,-6.4310982,-4.6209907,1.2276267,1.1376361,1.5721897 C01 [X(C14H16Cl1N3)] 0.5928966 -1.0185579 0.227399 @ -0.000082063 0.000021496 -0.000001699 -0.000050729 -0.000043173 -0.000060626 -0.000039285 -0.000015514 0.000042905 0.000008881 0.000070583 -0.000020609 -0.000018652 0.000042255 0.000000538 -0.000027021 -0.000020091 -0.000011971 0.000011933 0.000064497 0.000025769 0.000004732 -0.000048058 0.000010178 0.000027129 0.000070015 0.000077500 -0.000061317 -0.000064471 0.000028557 0.000168190 0.000079589 -0.000070452 0.000048809 -0.000088221 0.000073547 -0.000004650 -0.000065599 0.000028833 -0.000026476 0.000011858 -0.000049260 0.000000482 0.000014280 0.000003825 -0.000019308 -0.000050051 -0.000008786 0.000000463 0.000084256 -0.000007910 0.000047789 -0.000057432 0.000003940 -0.000004171 -0.000000990 -0.000010250 0.000006166 0.000011237 -0.000005843 -0.000000632 0.000003869 0.000000061 -0.000006025 0.000000068 0.000010405 0.000016184 -0.000005158 -0.000004930 -0.000003383 -0.000019029 -0.000003352 0.000012671 0.000013800 -0.000000846 0.000010896 0.000015827 0.000010088 -0.000041737 -0.000020372 -0.000030185 0.000004805 -0.000010504 -0.000026556 0.000004927 0.000017041 -0.000019035 0.000012964 0.000006641 0.000032423 -0.000034223 0.000001389 -0.000007307 -0.000015601 -0.000018834 0.000001158 0.000028307 -0.000012190 -0.000004463 0.000019946 0.000010984 -0.000005646 245.6228999999999 AuxInfo=1/0/N:5,6,18,17,7,8,16,15,9,10,14,13,12,11,1,4,3,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34ClNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s2s8;s2s3;s1s4s11;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242177 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.6228999999999 0 1 AuxInfo=1/0/N:5,6,18,17,7,8,16,15,9,10,14,13,12,11,1,4,3,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34ClNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s2s8;s2s3;s1s4s11;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9659.inp" -scrdir="/scratch/" chk=000242177-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 000242177 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000067 0.039529 0.013540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.922226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.3780359943 220 508 220 69 69 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 0 245.6228999999999 AuxInfo=1/0/N:5,6,18,17,7,8,16,15,9,10,14,13,12,11,1,4,3,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34ClNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s2s8;s2s3;s1s4s11;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273142 0.000000 4.124884 2.359434 0.000000 2.686453 3.730382 2.817206 0.000000 5.743053 3.229468 5.275188 6.922968 0.000000 5.016354 3.392337 5.715057 6.737601 1.552977 0.000000 5.347299 2.544166 4.179108 6.104662 1.549952 2.622530 0.000000 3.489967 2.542702 4.860107 5.376812 2.630749 1.555152 3.046425 0.000000 4.700459 1.484242 2.747286 4.911000 2.613367 3.443085 1.547399 3.254951 0.000000 3.168501 1.488911 3.677954 4.388624 3.002975 2.623692 3.065066 1.547780 2.521455 0.000000 2.907520 1.388819 1.359795 2.453456 4.602486 4.720851 3.734298 3.659652 2.464378 2.523183 0.000000 1.862112 2.536291 2.408760 1.308814 5.665442 5.429521 4.938699 4.076977 3.847196 3.129928 1.469837 0.000000 4.563736 3.633763 1.381242 2.435206 6.649793 7.016986 5.532109 6.035262 4.124502 4.837990 2.377976 2.721600 0.000000 4.005006 4.199345 2.459945 1.390924 7.402887 7.488493 6.411162 6.276852 5.068794 5.141047 2.811886 2.331027 1.446552 0.000000 5.983759 4.796854 2.438387 3.731417 7.562344 8.131871 6.347529 7.290830 4.954322 6.075526 3.684967 4.148984 1.429008 2.474038 0.000000 5.116322 5.619842 3.755446 2.448468 8.819633 8.903625 7.801041 7.662056 6.445291 6.525532 4.233525 3.635444 2.494065 1.422712 2.860624 0.000000 6.747108 6.048456 3.709072 4.209381 8.926130 9.421720 7.721508 8.481980 6.327492 7.253879 4.825065 4.967308 2.447731 2.820491 1.400256 2.456315 0.000000 6.386202 6.398400 4.228914 3.714778 9.490606 9.769680 8.366458 8.649469 6.971954 7.451595 5.050851 4.767823 2.848895 2.437224 2.465185 1.400685 1.431171 0.000000 6.740821 4.285898 6.229443 7.969731 1.107648 2.168928 2.184186 3.535318 3.504585 4.095390 5.637372 6.716754 7.605547 8.418656 8.438991 9.830327 9.820992 10.453219 0.000000 6.063451 3.343754 5.261778 7.027159 1.109716 2.193499 2.168868 3.071663 2.693922 3.008968 4.681136 5.813628 6.627038 7.426586 7.481195 8.820581 8.839582 9.441361 1.766482 0.000000 5.633269 4.155632 6.485032 7.423491 2.169095 1.108330 3.528926 2.190743 4.242638 3.113945 5.473068 6.127915 7.777057 8.209205 8.898515 9.610784 10.176646 10.500391 2.572676 2.386727 0.000000 5.396379 4.126812 6.387345 7.300001 2.183786 1.107957 3.050381 2.171191 4.137129 3.511274 5.387767 6.001759 7.662536 8.098835 8.779086 9.503592 10.060226 10.389957 2.375847 3.071288 1.770095 0.000000 5.016950 2.773968 4.367816 5.977797 2.199684 2.756663 1.107393 2.995272 2.185946 3.342690 3.814773 4.819027 5.635066 6.386338 6.519175 7.760056 7.841926 8.394028 2.683808 3.082529 3.820955 2.836456 0.000000 6.363022 3.441524 4.647034 6.871659 2.174374 3.517778 1.108407 4.136748 2.134673 4.102413 4.488822 5.791332 5.957052 7.000143 6.557042 8.340171 7.946900 8.748130 2.354602 2.626606 4.326519 3.834002 1.775556 0.000000 3.524646 3.422158 5.651268 5.726702 3.521640 2.179105 4.134352 1.107233 4.296424 2.169344 4.366619 4.488775 6.725288 6.774604 8.045879 8.102837 9.161482 9.191711 4.330757 3.848164 2.358111 2.640355 4.063294 5.211519 0.000000 3.058667 2.608333 4.719192 5.054130 3.130219 2.202343 3.115257 1.104623 3.377736 2.150911 3.516179 3.786220 5.816020 5.991937 7.086860 7.354318 8.240056 8.362491 3.945614 3.802251 3.061950 2.368997 2.681497 4.187764 1.766014 0.000000 5.033628 2.090746 2.290166 4.775748 3.546861 4.428756 2.190293 4.175636 1.100740 3.429797 2.500366 3.908503 3.566329 4.685755 4.200711 5.986367 5.587727 6.355164 4.299933 3.691851 5.294780 4.995081 2.564678 2.397976 5.222150 4.085035 0.000000 5.383368 2.131252 3.108443 5.412122 2.803020 3.807637 2.180489 3.778855 1.112996 2.830555 3.014694 4.421985 4.433036 5.454718 5.122215 6.781195 6.490201 7.215137 3.648285 2.430384 4.374453 4.661998 3.098656 2.506465 4.725540 4.165276 1.773967 0.000000 4.188882 2.108344 4.093177 5.139512 2.822050 2.722491 3.192551 2.195770 2.649140 1.110936 3.177157 3.966196 5.290539 5.736532 6.400575 7.093308 7.611025 7.916226 3.878978 2.429160 2.917041 3.784463 3.783757 4.093434 2.704631 3.057241 3.663354 2.510713 0.000000 2.550126 2.113705 3.833533 3.856243 4.080014 3.508062 4.128222 2.181549 3.417173 1.099522 2.587936 2.697794 4.763966 4.774623 6.089275 6.079334 7.127386 7.127663 5.160556 4.028356 3.851067 4.328606 4.313047 5.161291 2.332781 2.649485 4.184863 3.676607 1.773765 0.000000 6.605763 4.886690 2.657537 4.603757 7.305598 8.070288 6.045343 7.422458 4.711601 6.231971 4.013834 4.789670 2.173777 3.459721 1.094210 3.954705 2.184919 3.467253 8.095476 7.188285 8.839289 8.719423 6.312849 6.080243 8.271304 7.268548 3.858137 4.777914 6.439575 6.420455 0.000000 5.147677 6.237046 4.626288 2.671762 9.463115 9.388145 8.524478 8.044576 7.216735 6.981248 4.867421 3.974324 3.473999 2.170003 3.954532 1.094273 3.462707 2.188268 10.497424 9.491273 10.060924 9.957762 8.420523 9.147341 8.358437 7.709663 6.846457 7.590114 7.608647 6.397058 5.048481 0.000000 7.829775 6.954892 4.596802 5.304874 9.688867 10.294583 8.445395 9.436125 7.076666 8.199138 5.799512 6.039993 3.441233 3.916100 2.163331 3.440422 1.095718 2.186849 10.533808 9.571227 11.051810 10.934479 8.604311 8.554919 10.156309 9.206703 6.267368 7.170322 8.491563 8.128773 2.519648 4.362408 0.000000 7.277154 7.480970 5.323592 4.609997 10.584630 10.845136 9.458215 9.695941 8.066006 8.501498 6.124697 5.748783 3.943754 3.434006 3.448249 2.167641 2.189948 1.095035 11.548164 10.527773 11.567468 11.459000 9.470439 9.827487 10.201059 9.395087 7.436953 8.293936 8.964756 8.126567 4.364232 2.531239 2.507907 0.000000 C14H16ClN3 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 0 245.6228999999999 AuxInfo=1/0/N:5,6,18,17,7,8,16,15,9,10,14,13,12,11,1,4,3,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:34ClNN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s2s8;s2s3;s1s4s11;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7775622 0.2206909 0.1765412 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= 10440 NPrTT= 52428 LenC2= 9213 LenP2D= 29810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1166.02508658633 -1165.77797201901 0.247114567321 -1166.17990912694 -0.401937107926 -1166.24020270281 -0.060293575872 -1166.34334251255 -0.103139809741 -1166.35544451904 -0.012102006485 -1166.35772984870 -0.002285329665 -1166.35814343631 -0.000413587612 -1166.35822426886 -0.000080832550 -1166.35822640807 -0.000002139206 -1166.35828599522 -0.000059587152 -1166.35828630874 -0.000000313522 -1166.35828637157 -0.000000062834 -1166.35828659141 -0.000000219834 -1166.35828661039 -0.000000018978 -1166.35828661285 -0.000000002467 -1166.35828661307 -0.000000000221 -1166.35828661312 -0.000000000042 -1166.35828661307 0.000000000045 -1166.35828661 19 1.161497474214e+03 -5.521347295337e+03 1.800113498515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 9.38D+02 1.79D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.00D+02 2.05D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.10D+00 1.03D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.22D-04 2.18D-03. 64 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.61D-07 3.98D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.06D-11 2.48D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.59D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.244 22.159 183.905 0.876 -0.536 96.122 608.257 74.447 384.507 2.269 -4.042 160.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2449S 2018-01-17T21:45:51.000+01:00 -100.69990 -14.03382 -14.02464 -14.00696 -10.00328 -9.99874 -9.95308 -9.95184 -9.93538 -9.92784 -9.91795 -9.91519 -9.91450 -9.91214 -9.89963 -9.89694 -9.89528 -9.89430 -9.17885 -7.00433 -6.99148 -6.99044 -0.92468 -0.87944 -0.83551 -0.78280 -0.75805 -0.73105 -0.70391 -0.68892 -0.68435 -0.63941 -0.61398 -0.59128 -0.58326 -0.55241 -0.53561 -0.50906 -0.49456 -0.48765 -0.46651 -0.43245 -0.43081 -0.42207 -0.41130 -0.40306 -0.39724 -0.39288 -0.39198 -0.38485 -0.37021 -0.34330 -0.34147 -0.33158 -0.33089 -0.32654 -0.31949 -0.31560 -0.30987 -0.28769 -0.28178 -0.27523 -0.27260 -0.26903 -0.25108 -0.24471 -0.22357 -0.21028 -0.18608 -0.09647 -0.05523 -0.03013 -0.02801 0.03045 0.07780 0.08171 0.08753 0.09352 0.10429 0.10671 0.11854 0.12137 0.12654 0.13048 0.13444 0.14007 0.14103 0.14392 0.15113 0.15452 0.16450 0.16760 0.18407 0.19035 0.19930 0.20182 0.21883 0.22436 0.22691 0.23199 0.23652 0.24613 0.25245 0.25336 0.26159 0.26921 0.27692 0.28238 0.28863 0.30188 0.30893 0.31315 0.32003 0.32474 0.32613 0.33033 0.33586 0.34613 0.34767 0.35326 0.36005 0.36413 0.36655 0.36933 0.37764 0.38903 0.39809 0.40318 0.41178 0.41737 0.41920 0.42964 0.44152 0.44654 0.45154 0.45730 0.46250 0.47529 0.48264 0.49910 0.50522 0.52229 0.52701 0.53505 0.55145 0.57376 0.60036 0.60558 0.61424 0.62347 0.63972 0.65396 0.66990 0.68128 0.71269 0.72805 0.73362 0.75542 0.77838 0.79285 0.80821 0.83013 0.85569 0.86295 0.88652 0.90169 0.92638 0.93067 0.94298 0.95455 0.96744 0.97911 0.99368 1.00409 1.01157 1.02826 1.05274 1.09606 1.10279 1.10944 1.12708 1.13159 1.14137 1.14911 1.16131 1.18309 1.19947 1.20550 1.23353 1.27353 1.28893 1.30731 1.38516 1.44596 1.46486 1.50348 1.53817 1.61421 5.89634 5.92064 5.97232 8.86140 22.27576 22.38746 22.47226 22.53880 22.55282 22.56683 22.59623 22.60147 22.63903 22.64623 22.66135 22.66526 22.69601 22.76122 31.52411 31.53765 31.58736 217.76690 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044419 -0.134352 -0.079378 0.107157 -0.410371 -0.405076 -0.362288 -0.396101 -0.403884 -0.398376 0.345599 -0.427900 0.087094 0.057356 -0.342118 -0.317651 -0.212871 -0.229146 0.210386 0.194167 0.204499 0.207545 0.208478 0.198949 0.207762 0.231878 0.261425 0.206250 0.212331 0.241228 0.255811 0.260284 0.231393 0.234340 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 Cl N N N C C C C C C C C C C C C C C -0.044419 -0.134352 -0.079378 0.107157 -0.005819 0.006968 0.045140 0.043538 0.063791 0.055183 0.345599 -0.427900 0.087094 0.057356 -0.086306 -0.057367 0.018523 0.005194 0.00000 5.86022059e-01 -1.00865075e+00 2.82194191e-01 3.17243851e+02 2.21591066e+01 1.83905034e+02 8.75847841e-01 -5.36131532e-01 9.61218434e+01 -16.7256 -10.1495 -2.0948 -0.0026 -0.0026 -0.0016 23.7542 50.9561 61.3825 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 22.7732 50.9306 61.1597 94.6433 117.0924 122.6030 185.6400 217.1806 227.8027 255.6077 266.5350 301.6283 331.3683 347.8403 363.4819 384.9044 425.6841 461.1660 487.6940 507.9700 538.9861 556.8671 559.3722 574.4451 595.1670 645.1340 702.0284 738.7796 747.0855 769.7993 771.5126 780.0018 842.1727 851.7484 872.8034 877.6097 895.2337 933.1517 959.0699 961.4711 975.6315 990.4697 1010.2772 1014.1733 1044.2014 1068.1363 1098.2498 1107.7393 1143.4664 1154.7891 1160.9873 1184.0051 1203.8281 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