Gaussian 09 GINC-KIMIK2020 CBGUSER 000248032 EM64L-G09RevD.01 28-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 317.0666999999998 0 1 AuxInfo=1/0/N:16,21,19,20,14,15,10,11,12,13,17,18,1,2,7,9,6,8,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2,20.1,21.1/rA:38ClClO1O1NNN2NNCC3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s7s10;s6;s7s8s12;s5;s5;s6;s3s9s12;s4s8s9;s1s14;s2s15;s8;s10;s10;s14;s14;s15;s15;s16;s16;s16;s19;s19;s20;s20;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21513.inp" -scrdir="/scratch/" chk=000248032.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 000248032 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 16 16 14 14 14 14 14 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 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 3 3 0 0 2 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 14 14 14 15 15 15 16 16 16 19 19 20 20 21 21 21 19 20 17 18 10 14 15 11 12 16 11 13 13 18 21 17 18 35 11 22 23 13 17 19 24 25 20 26 27 28 29 30 31 32 33 34 36 37 38 1.7914 1.7907 1.2143 1.215 1.4995 1.4992 1.4986 1.3862 1.4041 1.4638 1.3844 1.3849 1.3949 1.4267 1.4827 1.4355 1.4257 1.0319 1.4964 1.1167 1.1194 1.4268 1.4426 1.5299 1.1168 1.1123 1.5306 1.115 1.1128 1.1136 1.1051 1.1079 1.1067 1.1053 1.1065 1.1048 1.1049 1.1048 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 12 11 13 13 18 17 17 18 5 5 5 11 11 22 6 6 7 6 6 13 7 7 8 5 5 5 19 19 24 5 5 5 20 20 26 6 6 6 28 28 29 3 3 9 4 4 8 1 1 1 14 14 31 2 2 2 15 15 33 8 8 8 36 36 37 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 12 16 16 13 18 21 21 18 35 35 11 22 23 22 23 23 7 10 10 13 17 17 8 12 12 19 24 25 24 25 25 20 26 27 26 27 27 28 29 30 29 30 30 9 12 12 8 9 9 14 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 111.6929 111.0256 111.9513 107.028 128.3973 124.5692 105.0909 119.7059 120.3652 119.9256 126.8137 117.5059 115.6798 109.6274 109.1214 113.4355 109.3634 108.9194 106.2703 111.6757 125.6569 122.6579 105.7745 130.6008 123.6227 128.7422 110.4304 120.8273 107.2297 110.4511 113.4035 109.4796 110.84 105.4269 107.4697 110.3145 113.5749 109.4039 110.6146 105.4345 110.5068 110.8658 110.5662 107.4811 108.5483 108.7809 119.1038 129.0676 111.8284 121.8404 120.9624 117.1972 108.0003 108.0037 107.8348 111.8079 112.7393 108.2789 108.0444 108.0172 107.8248 111.8306 112.6673 108.2827 110.1884 110.2761 110.1298 108.3589 108.9582 108.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 12 12 16 16 11 11 16 16 11 11 11 12 12 12 13 13 11 11 18 18 21 21 13 13 21 21 13 13 13 18 18 18 18 18 35 35 17 17 35 35 5 5 22 22 23 23 6 6 17 17 6 6 13 13 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 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 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 17 17 17 17 18 18 18 18 11 11 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 22 23 11 22 23 19 24 25 19 24 25 20 26 27 20 26 27 7 10 7 10 13 17 13 17 28 29 30 28 29 30 6 10 8 12 7 12 7 12 4 9 4 9 36 37 38 36 37 38 3 12 3 12 4 8 4 8 6 7 6 7 6 7 7 8 7 8 3 9 3 9 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 -70.2058 170.0447 51.7845 164.0678 44.3183 -73.9418 146.4346 27.2075 -90.8757 -88.3505 152.4224 34.3391 -90.5011 150.2964 32.1859 143.9168 24.7142 -93.3963 -0.1908 -179.0887 -179.36 1.7421 0.2515 -179.2337 179.4607 -0.0244 166.7894 -74.1461 46.5856 -12.2459 106.8186 -132.4497 0.0436 178.98 -179.7617 0.1209 -179.7732 0.3549 -0.4364 179.6917 -179.8987 0.0016 0.7616 -179.3381 57.559 -62.0181 177.7869 -123.1057 117.3172 -2.8778 179.4052 -0.442 -0.2904 179.8623 179.9655 0.0644 -0.334 179.7649 -60.5673 120.6493 59.034 -119.7495 174.7802 -4.0033 -0.2354 179.6579 179.2952 -0.8115 0.3787 -179.7931 -179.0263 0.8018 177.3588 -63.9526 58.3229 -62.7913 55.8973 178.1728 53.0933 171.7818 -65.9426 179.9731 -61.2804 60.964 -60.2429 58.5036 -179.252 55.4765 174.2231 -63.5326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 14196 NPrTT= 70615 LenC2= 11959 LenP2D= 37258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.08D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00367 0.00376 0.00383 0.00426 0.00524 0.00696 0.00846 0.01160 0.01283 0.01318 0.01322 0.01404 0.01415 0.01477 0.01596 0.01669 0.01718 0.01881 0.03557 0.04263 0.04519 0.04590 0.04837 0.05174 0.05418 0.05523 0.05554 0.05730 0.05750 0.06413 0.07375 0.07503 0.07610 0.07686 0.08793 0.09228 0.10010 0.12488 0.12539 0.13302 0.14854 0.15782 0.15954 0.16000 0.16000 0.16007 0.16011 0.16022 0.16063 0.16098 0.16128 0.18745 0.18898 0.19308 0.21861 0.22105 0.22274 0.22320 0.23178 0.23700 0.24758 0.24859 0.24995 0.25000 0.25040 0.25057 0.25199 0.25270 0.26471 0.26829 0.29418 0.29791 0.31695 0.31884 0.31924 0.32085 0.32162 0.32271 0.32340 0.32580 0.32698 0.32862 0.32925 0.32961 0.32970 0.33012 0.33118 0.33118 0.33151 0.33159 0.33212 0.34202 0.34892 0.36214 0.37241 0.38378 0.39365 0.40670 0.41135 0.42443 0.42627 0.45314 0.45589 0.47064 0.48277 0.86572 0.97832 RFO step: Lambda=-2.12814105D-07. 1 2 0.00107214 0.00000041 0.00000026 0.00000008 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 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 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 3.57212 3.57287 2.39800 2.38249 2.81995 2.81002 2.80782 2.62552 2.64921 2.78714 2.58466 2.61841 2.62717 2.67278 2.78869 2.69649 2.68206 1.93691 2.83701 2.09189 2.10204 2.66031 2.72874 2.89877 2.08517 2.10164 2.90108 2.08654 2.10213 2.07973 2.08818 2.08200 2.07746 2.08014 2.07784 2.08003 2.08353 2.08407 2.07831 1.99459 1.96995 1.99940 1.86284 2.22379 2.19614 1.82368 2.08626 2.10596 2.09096 2.26776 2.02451 1.99088 1.96997 1.87773 1.96030 1.91646 1.86448 1.87269 1.95486 2.16983 2.15850 1.84031 2.29739 2.14533 2.20154 1.94307 2.13855 1.90711 1.90412 1.95978 1.90417 1.91862 1.86906 1.91823 1.90949 1.95607 1.90018 1.91517 1.86324 1.89217 1.92896 1.90280 1.89434 1.93248 1.91314 2.12307 2.24008 1.92003 2.15416 2.12072 2.00830 1.90928 1.85432 1.83977 1.95226 1.97027 1.93070 1.91236 1.85264 1.83986 1.95296 1.96897 1.92983 1.92071 1.92259 1.87734 1.89730 1.92443 1.92160 -1.10397 3.06221 1.00522 2.85364 0.73663 -1.32035 2.51186 0.43140 -1.63777 -1.45970 2.74302 0.67386 -1.56972 2.62793 0.56478 2.39022 0.30468 -1.75847 0.00245 -3.14144 3.11461 -0.02927 -0.00010 -3.12248 -3.11286 0.04794 2.91543 -1.29357 0.81031 -0.26093 1.81326 -2.36605 -0.00372 3.14015 3.13934 0.00363 -3.13428 0.00081 0.00368 3.13877 -3.13814 0.00509 0.00706 -3.13290 1.02221 -1.06949 3.11912 -2.12303 2.06846 -0.02612 3.12622 -0.01221 -0.00591 3.13884 -3.13866 0.00133 -0.00638 3.13361 -1.17570 1.96335 0.91920 -2.22494 2.94456 -0.19958 -0.00224 -3.13819 3.12225 -0.01370 -0.00093 3.13723 -3.12046 0.01770 3.09409 -1.13947 1.05157 -1.10867 0.94095 3.13199 0.93602 2.98564 -1.10650 3.09787 -1.13538 1.05402 -1.09411 0.95583 -3.13796 0.93930 2.98924 -1.10455 -0.00004 -0.00004 0.00021 0.00023 0.00000 -0.00006 -0.00011 0.00002 -0.00001 0.00005 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00006 0.00009 0.00009 0.00004 0.00006 0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00005 -0.00003 0.00004 0.00007 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-0.00002 0.00000 0.00011 -0.00003 -0.00007 -0.00005 -0.00007 0.00012 -0.00005 -0.00016 0.00012 0.00004 0.00012 -0.00014 0.00003 0.00004 -0.00002 -0.00009 0.00002 -0.00008 0.00014 0.00007 -0.00006 -0.00001 0.00003 0.00004 -0.00006 -0.00018 0.00001 0.00017 -0.00007 -0.00017 -0.00008 0.00014 0.00002 0.00016 0.00001 -0.00022 -0.00004 0.00000 0.00009 0.00016 0.00000 -0.00004 -0.00015 0.00000 0.00016 0.00003 -0.00004 0.00012 -0.00009 0.00003 -0.00004 0.00001 0.00015 -0.00001 0.00003 -0.00009 -0.00006 -0.00001 0.00008 0.00003 -0.00005 -0.00015 0.00008 0.00002 0.00006 -0.00006 -0.00013 -0.00003 0.00002 0.00015 -0.00060 -0.00065 -0.00075 -0.00058 -0.00062 -0.00073 0.00000 -0.00003 -0.00008 0.00000 -0.00003 -0.00008 0.00030 0.00043 0.00040 0.00024 0.00037 0.00034 0.00030 0.00022 0.00027 0.00020 -0.00025 -0.00039 -0.00022 -0.00036 -0.00020 -0.00023 -0.00031 -0.00024 -0.00026 -0.00035 -0.00021 -0.00014 0.00018 0.00004 -0.00029 -0.00014 -0.00009 0.00006 -0.00001 0.00006 -0.00020 -0.00014 0.00128 0.00132 0.00126 0.00148 0.00152 0.00146 0.00021 -0.00005 0.00021 -0.00005 0.00010 0.00004 0.00010 0.00004 -0.00073 -0.00081 -0.00070 -0.00078 -0.00058 -0.00066 0.00013 0.00000 0.00026 0.00013 -0.00015 0.00012 -0.00031 -0.00004 -0.00002 0.00000 -0.00012 -0.00018 -0.00016 -0.00028 0.00011 0.00013 0.00001 -0.00033 -0.00034 -0.00037 -0.00060 -0.00061 -0.00063 -0.00035 -0.00037 -0.00039 3.57194 3.57268 2.39824 2.38273 2.81998 2.80988 2.80756 2.62554 2.64922 2.78726 2.58462 2.61850 2.62716 2.67273 2.78867 2.69652 2.68195 1.93694 2.83704 2.09186 2.10202 2.66027 2.72867 2.89891 2.08514 2.10162 2.90123 2.08654 2.10213 2.07971 2.08819 2.08201 2.07746 2.08013 2.07783 2.08000 2.08354 2.08405 2.07831 1.99470 1.96993 1.99934 1.86279 2.22372 2.19627 1.82363 2.08610 2.10608 2.09100 2.26788 2.02437 1.99090 1.97001 1.87771 1.96020 1.91648 1.86439 1.87283 1.95493 2.16976 2.15849 1.84033 2.29742 2.14527 2.20136 1.94308 2.13873 1.90704 1.90395 1.95970 1.90431 1.91864 1.86923 1.91824 1.90927 1.95604 1.90018 1.91526 1.86340 1.89218 1.92892 1.90265 1.89434 1.93264 1.91316 2.12303 2.24020 1.91994 2.15419 2.12068 2.00832 1.90943 1.85431 1.83980 1.95217 1.97021 1.93070 1.91244 1.85267 1.83981 1.95281 1.96905 1.92985 1.92077 1.92253 1.87721 1.89727 1.92444 1.92175 -1.10457 3.06156 1.00448 2.85306 0.73601 -1.32108 2.51186 0.43137 -1.63785 -1.45970 2.74300 0.67378 -1.56942 2.62836 0.56518 2.39045 0.30505 -1.75813 0.00274 -3.14121 3.11488 -0.02907 -0.00035 -3.12287 -3.11308 0.04758 2.91523 -1.29379 0.81000 -0.26116 1.81300 -2.36640 -0.00393 3.14001 3.13952 0.00368 -3.13456 0.00067 0.00359 3.13883 -3.13814 0.00515 0.00686 -3.13304 1.02348 -1.06817 3.12038 -2.12155 2.06998 -0.02466 3.12643 -0.01225 -0.00571 3.13879 -3.13857 0.00136 -0.00628 3.13365 -1.17642 1.96254 0.91850 -2.22572 2.94398 -0.20024 -0.00211 -3.13819 3.12251 -0.01357 -0.00107 3.13736 -3.12078 0.01766 3.09407 -1.13947 1.05144 -1.10885 0.94080 3.13171 0.93613 2.98578 -1.10650 3.09754 -1.13572 1.05365 -1.09471 0.95522 -3.13859 0.93894 2.98887 -1.10495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000027 0.004045 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.170226e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 14 14 14 15 15 15 16 16 16 19 19 20 20 21 21 21 19 20 17 18 10 14 15 11 12 16 11 13 13 18 21 17 18 35 11 22 23 13 17 19 24 25 20 26 27 28 29 30 31 32 33 34 36 37 38 1.8903 1.8907 1.269 1.2608 1.4923 1.487 1.4858 1.3894 1.4019 1.4749 1.3677 1.3856 1.3902 1.4144 1.4757 1.4269 1.4193 1.025 1.5013 1.107 1.1124 1.4078 1.444 1.534 1.1034 1.1121 1.5352 1.1041 1.1124 1.1005 1.105 1.1017 1.0993 1.1008 1.0995 1.1007 1.1026 1.1028 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 10 10 14 11 11 12 11 13 13 18 17 17 18 5 5 5 11 11 22 6 6 7 6 6 13 7 7 8 5 5 5 19 19 24 5 5 5 20 20 26 6 6 6 28 28 29 3 3 9 4 4 8 1 1 1 14 14 31 2 2 2 15 15 33 8 8 8 36 36 37 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 12 16 16 13 18 21 21 18 35 35 11 22 23 22 23 23 7 10 10 13 17 17 8 12 12 19 24 25 24 25 25 20 26 27 26 27 27 28 29 30 29 30 30 9 12 12 8 9 9 14 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 114.2818 112.87 114.5574 106.7331 127.4139 125.8298 104.4894 119.5337 120.6627 119.8033 129.9331 115.9961 114.0688 112.8709 107.586 112.3168 109.805 106.8267 107.2973 112.0053 124.3219 123.6727 105.4419 131.6305 122.9186 126.1391 111.3299 122.5301 109.2692 109.0979 112.2869 109.1008 109.9291 107.0894 109.9064 109.4059 112.0748 108.8726 109.7312 106.756 108.4134 110.5212 109.0224 108.5376 110.7227 109.6146 121.6429 128.3472 110.0096 123.4245 121.5081 115.0674 109.3937 106.2445 105.4112 111.8563 112.8883 110.6212 109.5702 106.1487 105.4163 111.8966 112.8135 110.5712 110.0489 110.1565 107.5635 108.7075 110.2615 110.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 12 12 16 16 11 11 16 16 11 11 11 12 12 12 13 13 11 11 18 18 21 21 13 13 21 21 13 13 13 18 18 18 18 18 35 35 17 17 35 35 5 5 22 22 23 23 6 6 17 17 6 6 13 13 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 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 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 17 17 17 17 18 18 18 18 11 11 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 22 23 11 22 23 19 24 25 19 24 25 20 26 27 20 26 27 7 10 7 10 13 17 13 17 28 29 30 28 29 30 6 10 8 12 7 12 7 12 4 9 4 9 36 37 38 36 37 38 3 12 3 12 4 8 4 8 6 7 6 7 6 7 7 8 7 8 3 9 3 9 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 -63.2527 175.4517 57.5951 163.5016 42.206 -75.6505 143.9188 24.7173 -93.8374 -83.6347 157.1638 38.6091 -89.9384 150.5693 32.3595 136.9493 17.457 -100.7528 0.1401 -179.991 178.4538 -1.6773 -0.0055 -178.9051 -178.3536 2.7469 167.042 -74.1158 46.4275 -14.9499 103.8922 -135.5645 -0.2129 179.9172 179.8708 0.2081 -179.5809 0.0464 0.2109 179.8382 -179.802 0.2917 0.4044 -179.5019 58.5681 -61.2771 178.7124 -121.6407 118.5141 -1.4964 179.1194 -0.6994 -0.3388 179.8424 -179.8323 0.076 -0.3656 179.5427 -67.3626 112.4914 52.6663 -127.4797 168.7108 -11.4352 -0.1283 -179.8051 178.8919 -0.785 -0.053 179.7502 -178.7894 1.0139 177.2784 -65.287 60.2503 -63.5219 53.9127 179.4501 53.63 171.0647 -63.398 177.4947 -65.0524 60.3907 -62.6879 54.7649 -179.792 53.8177 171.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.0666999999998 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6.519944 2.427481 6.700959 9.637145 2.769633 4.203341 5.401687 7.551717 7.894588 3.068806 4.082427 5.602402 6.163788 4.192172 2.208780 3.493989 6.623687 8.384385 4.661809 1.100706 8.353603 2.390946 3.850999 4.858877 4.702357 3.101510 2.575781 4.409847 3.225274 2.844453 4.717258 4.427108 1.808607 0.000000 8.530418 11.021373 2.546884 2.500076 7.594068 4.615725 5.103176 3.294212 1.024971 6.968408 5.486529 3.287536 3.726266 7.666041 8.981182 5.308759 2.090161 2.061918 7.860270 9.167262 4.553706 7.331570 7.504487 6.866457 8.620897 9.644184 9.483861 4.770191 5.836227 6.160442 7.030377 8.759939 9.015853 8.709679 0.000000 7.742050 10.149722 6.156969 3.620500 6.368392 4.851167 2.928889 2.123425 4.393264 5.285212 4.247782 4.127695 2.788977 6.225886 7.633732 6.300381 4.902580 3.232536 7.285396 8.526473 1.102557 5.907067 4.954283 5.231954 6.619281 8.271499 7.590042 6.719667 6.626196 6.873895 7.145480 8.272734 8.910771 8.198127 5.220765 0.000000 6.449010 10.101488 6.144325 3.593150 6.037231 4.873193 2.963325 2.124995 4.378014 5.322247 4.279971 4.140886 2.808882 5.505424 7.398849 6.330087 4.896319 3.215319 6.349153 8.410244 1.102845 6.187422 5.070380 4.415315 5.882250 7.837819 7.531008 6.677442 6.922904 6.712858 6.219850 7.410791 8.640166 8.287585 5.197134 1.792177 0.000000 8.062904 11.407737 6.100908 2.340251 7.434455 5.606100 4.032233 2.089683 3.925642 6.552216 5.317776 4.543076 3.371918 7.089838 8.820859 7.020711 4.874329 2.517098 7.874053 9.673077 1.099792 7.251924 6.386903 6.012832 7.571718 9.372427 8.944719 7.190888 7.512540 7.627182 7.583288 8.937703 9.890428 9.394953 4.522104 1.806937 1.805393 0.000000 0.3521350 0.1201506 0.1051364 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= 239 240 240 240 240 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= 14196 NPrTT= 70615 LenC2= 11916 LenP2D= 37052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.14D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1810.15062811161 -1809.85792467976 0.292703431855 -1810.40877678432 -0.550852104566 -1810.45034893701 -0.041572152684 -1810.51210424522 -0.061755308209 -1810.51991681430 -0.007812569086 -1810.52161991851 -0.001703104203 -1810.52169884190 -0.000078923399 -1810.52171562577 -0.000016783867 -1810.52176907733 -0.000053451554 -1810.52176743346 0.000001643864 -1810.52176973955 -0.000002306085 -1810.52176970784 0.000000031711 -1810.52176980420 -0.000000096365 -1810.52176980953 -0.000000005331 -1810.52176980991 -0.000000000382 -1810.52176980994 -0.000000000025 -1810.52176980995 -0.000000000012 -1810.52176981 18 1.804295909896e+03 -8.177232984089e+03 2.605057426259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12981138e+00 3.35846086e-01 -8.37285501e-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 8 8 7 7 7 7 7 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 1 0.000095588 -0.033786380 0.017164304 -0.034901023 0.013389971 -0.008269728 -0.012868108 0.062219350 0.051411153 0.062393039 -0.025692807 -0.003038443 -0.007986538 -0.012764399 -0.015083262 0.004591358 -0.004293760 0.001828956 -0.003787316 0.002939817 0.001574741 -0.005783113 0.000059074 -0.001269597 -0.011653003 -0.011018715 -0.013350264 -0.000601302 0.006808711 0.000532868 0.015490872 -0.010132520 -0.009213054 0.002641755 -0.012953544 -0.010736103 -0.002541199 0.016638872 0.012750146 0.008219996 0.005948526 -0.000178269 0.004849345 -0.001279233 0.009276277 -0.006174069 0.010428186 0.011421098 0.016812328 -0.048200316 -0.037314901 -0.046556085 0.020941224 0.003474850 0.000065818 0.025506052 -0.006013726 0.023693366 -0.003840153 0.008509471 0.001832871 -0.001475080 -0.001169851 -0.000923214 -0.003999537 0.004013914 0.002144120 0.001946294 0.005077559 -0.005495312 0.005629968 0.002224474 -0.002068138 0.002196535 0.000252908 0.005460151 0.004292934 -0.000807482 0.002642747 0.000920371 -0.000713700 -0.000843265 -0.004864987 -0.008065002 -0.000165357 -0.000188460 -0.000906424 0.003129787 -0.001196527 -0.004378371 -0.001777590 -0.001725789 -0.004174215 0.001316349 -0.001020073 -0.002410922 -0.000092773 -0.003275246 -0.003545336 -0.000717130 -0.002568775 -0.000084437 -0.005544232 -0.002478917 -0.003897813 -0.000590001 0.000837339 0.001481204 -0.000330583 0.001255141 0.000375539 -0.003980139 0.004796855 0.003251441 0.062393039 0.014893731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1810.54121765499 -1810.54123213809 -0.000014483099 -1810.54123169058 0.000000447511 -1810.54123224127 -0.000000550692 -1810.54123226025 -0.000000018976 -1810.54123227255 -0.000000012306 -1810.54123227285 -0.000000000296 -1810.54123227288 -0.000000000035 -1810.54123227285 0.000000000034 -1810.54123227 9 1.803901256457e+03 -8.143209553695e+03 2.588116437011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700786 -100.694718 -18.759755 -18.754887 -14.096269 -14.077561 -14.061361 -14.035742 -14.023991 -10.054596 -10.036610 -9.998093 -9.997562 -9.974042 -9.969937 -9.968155 -9.967570 -9.960341 -9.956252 -9.953329 -9.940444 -9.179398 -9.173334 -7.005135 -6.999076 -6.991574 -6.991344 -6.985510 -6.985279 -0.997530 -0.977755 -0.964993 -0.907213 -0.880101 -0.863733 -0.843823 -0.786676 -0.778230 -0.748119 -0.703696 -0.698199 -0.681718 -0.672676 -0.641373 -0.623669 -0.598057 -0.584145 -0.559719 -0.552040 -0.535431 -0.515843 -0.480063 -0.476169 -0.469337 -0.459322 -0.456091 -0.440485 -0.436934 -0.426407 -0.422016 -0.419724 -0.397706 -0.395537 -0.393688 -0.385804 -0.383961 -0.380413 -0.375817 -0.372808 -0.367771 -0.360673 -0.354885 -0.354864 -0.343904 -0.339158 -0.296748 -0.268628 -0.266043 -0.264619 -0.261675 -0.260694 -0.259651 -0.252925 -0.249201 -0.226411 -0.210856 -0.206868 -0.089177 -0.046861 -0.038072 -0.034337 -0.027154 0.041604 0.046758 0.054625 0.058965 0.064678 0.069117 0.072573 0.075500 0.088440 0.093478 0.096748 0.101717 0.109907 0.112941 0.118959 0.124541 0.126261 0.137709 0.139731 0.143368 0.152326 0.159522 0.163220 0.164718 0.168145 0.172930 0.181560 0.183421 0.191567 0.194299 0.200962 0.203440 0.212100 0.220143 0.229933 0.234892 0.240544 0.252928 0.261567 0.266013 0.273510 0.274638 0.279414 0.287002 0.300701 0.306994 0.311305 0.314392 0.322634 0.333445 0.335708 0.344715 0.357708 0.362984 0.365842 0.372069 0.373875 0.383873 0.393505 0.393905 0.403710 0.421201 0.431305 0.437310 0.440996 0.450990 0.457406 0.466005 0.491756 0.496486 0.504199 0.518049 0.522324 0.549088 0.571839 0.575114 0.588986 0.597730 0.605670 0.634837 0.642290 0.673703 0.675908 0.683925 0.699458 0.703351 0.705854 0.722109 0.735906 0.753473 0.766938 0.770170 0.782508 0.785728 0.799533 0.805056 0.822013 0.840287 0.845811 0.861024 0.862527 0.870395 0.884243 0.897815 0.903490 0.925817 0.931975 0.948005 0.980581 0.988402 1.007581 1.015439 1.030166 1.038505 1.051621 1.056813 1.065160 1.076315 1.083361 1.097493 1.113980 1.126379 1.136826 1.145827 1.169377 1.184999 1.196628 1.216898 1.241382 1.245965 1.347962 1.364629 1.404685 1.430036 1.467060 1.512363 1.530001 1.650049 1.705292 5.892435 5.893893 5.898299 5.900610 5.912099 5.917811 8.645845 8.670265 22.342000 22.385409 22.442997 22.476018 22.487495 22.525966 22.543802 22.558720 22.580220 22.606991 22.620576 22.679567 31.435839 31.472433 31.484288 31.496224 31.556169 41.531826 41.549211 217.518069 217.547159 137.017140 137.017153 29.117593 29.117623 22.044910 22.044961 22.044239 22.049793 22.046310 15.959021 15.956657 15.954500 15.952758 15.957728 15.956908 15.951464 15.957629 15.958038 15.956546 15.957943 15.957142 21.398415 21.398393 20.479870 20.479847 20.497475 20.497797 20.497464 20.497790 2.099520 2.021067 2.495738 2.191289 1.734583 2.200607 2.050816 2.277691 2.353333 1.842709 1.765532 2.131544 1.637655 1.750763 1.977456 1.837265 1.825611 1.669419 1.507518 1.547251 1.508747 1.618865 1.097643 1.447994 1.514474 1.144619 1.517629 1.204111 1.170085 1.321838 1.434490 1.540769 1.234151 1.527413 1.613877 1.376642 1.766006 1.274686 1.761362 1.688973 1.662480 1.712857 1.473059 1.650287 1.485565 1.446459 1.610004 2.337110 2.284666 1.750404 2.263014 2.038974 2.255445 2.163215 2.329012 2.432570 1.819455 1.831206 2.020778 2.431748 2.231845 2.493434 2.168793 1.409404 1.262889 1.476023 1.168189 2.013004 1.639826 1.207726 1.441568 1.504930 1.521994 1.583124 1.768498 1.513946 1.652553 1.530074 1.460639 1.670421 1.576732 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0.81284 0.81725 -0.11384 0.16109 0.13181 1.17413 0.81407 0.74641 0.32428 0.82672 0.90760 0.92205 -0.05891 0.07320 0.12737 1.17425 0.81404 0.76415 0.31151 0.85091 0.88147 0.87154 -0.05506 0.14068 0.15617 1.17433 0.81422 0.73405 0.62507 0.97027 0.80552 0.85894 0.21695 0.09265 0.02801 1.17434 0.81423 0.73601 0.61541 0.80399 0.88391 0.94577 0.08099 0.06090 0.19808 1.17421 0.81434 0.73340 0.73724 0.93965 0.83136 0.93269 0.17141 0.11913 0.19657 1.17448 0.81397 0.78512 0.21287 0.85644 0.82500 0.82574 0.16511 0.09657 0.13758 1.17444 0.81437 0.78772 0.14822 0.86260 0.82629 0.81417 0.09204 0.14325 0.17141 1.17450 0.81404 0.73711 0.77592 0.97246 0.72137 0.88111 0.27506 0.12091 0.11681 1.17450 0.81405 0.73804 0.76851 0.71963 0.90485 0.94972 0.12147 0.13565 0.25895 1.17423 0.81437 0.73600 0.71003 0.99235 0.81871 0.88471 0.19966 0.12589 0.15733 0.51245 0.26233 0.50821 0.23551 0.51223 0.22138 0.51102 0.25347 0.51365 0.24381 0.51159 0.25263 0.50193 0.20157 0.50925 0.25151 0.50748 0.23457 0.50990 0.21844 0.51230 0.22587 0.50998 0.22118 0.51298 0.22466 0.48217 0.15179 0.50903 0.24294 0.50900 0.24226 0.50328 0.22481 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 O O N N N N N 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 H -0.058909 -0.056757 -0.266442 -0.255184 -0.137245 -0.176367 -0.083387 -0.165290 -0.404950 -0.486059 0.201321 0.143083 0.090348 -0.320031 -0.313632 -0.649999 0.107128 0.165484 -0.589290 -0.585386 -0.613257 0.225224 0.256287 0.266390 0.235508 0.242540 0.235773 0.296507 0.239233 0.257954 0.271654 0.261827 0.268839 0.262359 0.366040 0.248035 0.248739 0.271912 0.00000 -1.08832150e+00 4.16785705e-01 -9.65677963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7662 1.0594 -2.4545 3.8469 -169.4531 -148.3461 -142.0494 0.6002 -2.3929 3.4881 -16.1703 4.9368 11.2335 0.6002 -2.3929 3.4881 229.5912 32.5919 -65.3301 97.7049 -10.0641 -10.1705 81.9089 12.7429 -54.9740 -24.0078 -11057.2843 -2561.6120 -1360.9503 872.2280 63.2759 162.8976 214.8208 102.6229 201.9230 -2196.7339 -1758.4931 -705.7332 170.4916 16.8366 7.6687 0 -1810.5412323 5.632E-9 5.247E-5 -12.0221859,3.6703555,8.3518303,0.446217,-1.7790689,2.5933203 C01 [X(C12H17Cl2N5O2)] -1.0883215 0.4167857 -0.965678 @ -0.000003152 0.000037969 -0.000007334 0.000041733 -0.000006327 0.000007129 0.000001501 0.000169809 0.000130767 0.000211365 -0.000092367 -0.000000428 -0.000052042 -0.000043906 0.000018569 0.000024159 -0.000021233 0.000019097 -0.000053909 -0.000041394 -0.000012238 0.000006208 -0.000052397 -0.000023588 0.000016727 -0.000055073 -0.000043216 -0.000019421 0.000035927 -0.000028000 0.000048083 -0.000010601 -0.000034589 -0.000012614 0.000004368 -0.000011732 0.000069439 0.000060133 0.000082152 -0.000019219 -0.000004008 -0.000051027 0.000068743 -0.000056608 -0.000025066 -0.000038348 0.000050068 0.000049434 -0.000016809 -0.000177940 -0.000146877 -0.000254772 0.000146605 0.000014386 -0.000020879 -0.000017395 0.000046342 -0.000014066 0.000060842 0.000002584 0.000007815 -0.000019205 -0.000001269 -0.000002177 -0.000001662 0.000007835 0.000005942 -0.000005320 0.000013864 -0.000003425 0.000031393 -0.000013229 -0.000005737 0.000014910 -0.000002805 0.000021258 -0.000009081 0.000021658 0.000009014 -0.000006102 -0.000004439 0.000007154 -0.000000626 -0.000010098 0.000006960 -0.000003528 -0.000005452 -0.000004650 -0.000010781 -0.000014837 0.000004242 -0.000001523 0.000004029 0.000002547 -0.000002066 0.000001169 -0.000006340 -0.000004058 -0.000002405 -0.000015601 0.000002753 0.000007377 -0.000001122 0.000010466 0.000009800 0.000003736 -0.000004626 -0.000002807 -0.000013127 0.000013144 -0.000005702 0.000000785 0.000009437 0.000010946 317.0666999999998 AuxInfo=1/0/N:16,21,19,20,14,15,10,11,12,13,17,18,1,2,7,9,6,8,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2,20.1,21.1/rA:38ClClO1O1NNN2NNCC3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s7s10;s6;s7s8s12;s5;s5;s6;s3s9s12;s4s8s9;s1s14;s2s15;s8;s10;s10;s14;s14;s15;s15;s16;s16;s16;s19;s19;s20;s20;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000248032 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0666999999998 0 1 AuxInfo=1/0/N:16,21,19,20,14,15,10,11,12,13,17,18,1,2,7,9,6,8,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2,20.1,21.1/rA:38ClClO1O1NNN2NNCC3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s7s10;s6;s7s8s12;s5;s5;s6;s3s9s12;s4s8s9;s1s14;s2s15;s8;s10;s10;s14;s14;s15;s15;s16;s16;s16;s19;s19;s20;s20;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22168.inp" -scrdir="/scratch/" chk=000248032-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 000248032 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 16 16 14 14 14 14 14 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 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 3 3 0 0 2 2 2 2 2 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 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| 0.000270 0.000066 0.084375 0.027788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.6506219310 260 596 260 87 87 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 0 317.0666999999998 AuxInfo=1/0/N:16,21,19,20,14,15,10,11,12,13,17,18,1,2,7,9,6,8,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2,20.1,21.1/rA:38ClClO1O1NNN2NNCC3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s7s10;s6;s7s8s12;s5;s5;s6;s3s9s12;s4s8s9;s1s14;s2s15;s8;s10;s10;s14;s14;s15;s15;s16;s16;s16;s19;s19;s20;s20;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.114924 0.000000 7.683592 9.004289 0.000000 8.640764 11.851825 4.690958 0.000000 4.145435 4.153384 6.144830 8.013489 0.000000 5.801372 6.481568 3.163042 5.469156 3.193545 0.000000 5.638711 7.380443 4.749453 4.822430 3.527999 2.285850 0.000000 6.940585 9.683212 4.206406 2.356790 5.797785 3.572343 2.474822 0.000000 7.773768 10.191695 2.355053 2.339703 6.666054 3.729013 4.078233 2.390780 0.000000 5.244540 4.876460 5.717391 7.226394 1.492252 2.556624 2.530125 4.936743 5.993456 0.000000 5.379755 6.159509 4.454638 5.766456 2.494406 1.389365 1.367744 3.532492 4.500954 1.501280 0.000000 6.301843 7.879085 2.443170 4.104340 4.392853 1.401902 2.306678 2.453463 2.351870 3.692659 2.239918 0.000000 6.184908 8.312692 3.703601 3.594882 4.504254 2.235651 1.385604 1.390238 2.702076 3.633057 2.176915 1.407777 0.000000 2.802127 5.220676 6.544443 7.823799 1.487000 3.822207 3.628781 5.674489 6.743113 2.502596 3.046994 4.706980 4.572162 0.000000 4.850103 2.806411 7.356911 9.461719 1.485836 4.454098 4.867738 7.220863 8.066749 2.481521 3.802442 5.751605 5.912205 2.501076 0.000000 6.212205 5.815479 3.211311 6.628060 3.398036 1.474892 3.711991 4.951795 4.596401 3.132893 2.568201 2.561515 3.672237 4.313383 4.338788 0.000000 7.177352 8.938740 1.268967 3.697218 5.660435 2.596161 3.678959 2.940415 1.426922 5.076830 3.664829 1.443987 2.505272 5.936338 6.988888 3.227111 0.000000 7.750665 10.611370 3.704687 1.260760 6.827462 4.209196 3.735929 1.414374 1.419284 6.046344 4.565261 2.844791 2.423170 6.734763 8.266937 5.378589 2.578838 0.000000 1.890285 5.488547 6.581020 8.298755 2.463679 4.384277 4.696724 6.383296 7.048687 3.731826 4.043926 5.199245 5.332307 1.533966 3.210174 4.567672 6.180152 7.227472 0.000000 5.807144 1.890682 7.208619 10.012440 2.473420 4.643532 5.667709 7.885186 8.334590 3.266507 4.398995 6.032097 6.509604 3.696591 1.535183 4.036325 7.093213 8.769188 4.007230 0.000000 7.254985 10.330877 5.682027 2.851477 6.370835 4.706989 2.963804 1.475713 3.760695 5.469475 4.281640 3.800328 2.490591 6.070404 7.739507 6.159703 4.415918 2.500594 6.941378 8.615833 0.000000 6.169239 4.390195 5.858452 7.788610 2.109602 2.833022 3.280957 5.567684 6.398540 1.106982 2.146023 4.081995 4.238355 3.427432 2.574411 3.022011 5.369585 6.585762 4.512725 2.911050 6.191175 0.000000 5.505879 5.339016 6.546991 7.407639 2.173655 3.411914 2.591969 5.056340 6.494530 1.112353 2.111398 4.326251 3.912561 2.789726 2.906103 4.187163 5.762389 6.313528 4.245796 3.969894 5.288771 1.787450 0.000000 2.995445 6.174055 6.053111 6.817821 2.121884 3.431795 2.798697 4.680498 5.924959 2.533882 2.575977 4.043869 3.691923 1.103425 3.404386 4.264615 5.286836 5.776899 2.162948 4.551650 5.010824 3.607132 2.702081 0.000000 2.918336 5.307970 7.616944 8.561689 2.168497 4.809392 4.268748 6.373332 7.675550 3.075581 3.853466 5.670130 5.357944 1.112139 2.663464 5.339682 6.949107 7.530336 2.180114 4.086795 6.549677 3.959664 3.000245 1.782032 0.000000 4.328890 2.989319 8.063150 10.071448 2.125335 5.258867 5.557824 7.855292 8.740626 3.374468 4.603575 6.490636 6.601869 2.516124 1.104149 5.158287 7.699796 8.906921 2.912275 2.161602 8.305029 3.641327 3.672608 3.579202 2.395097 0.000000 5.609667 2.922280 7.980522 9.782942 2.165059 4.934731 5.020047 7.472153 8.531229 2.593858 4.078600 6.202418 6.200825 3.126039 1.112401 4.962052 7.520311 8.614385 4.122313 2.178834 7.846324 2.533928 2.646859 3.887912 3.020145 1.778984 0.000000 6.610043 6.656927 2.408398 6.440401 4.341701 2.100462 4.363691 5.103433 4.224940 4.176299 3.415421 2.659928 3.990767 5.081829 5.306093 1.100544 2.800068 5.242027 5.093051 4.912434 6.446975 4.120337 5.212732 4.963060 6.159727 6.040219 6.005736 0.000000 7.128992 5.629276 3.734595 7.155941 3.833809 2.130497 4.162966 5.481324 5.150486 3.332896 2.998034 3.182089 4.213044 4.984999 4.524647 1.105016 3.813201 5.922288 5.402155 4.025265 6.646114 2.854520 4.326356 5.004437 5.919170 5.470292 4.975731 1.790399 0.000000 5.506813 4.982550 4.071391 7.392096 2.731975 2.109129 4.073515 5.603876 5.432298 2.944641 2.809006 3.333845 4.279456 3.672920 3.536695 1.101748 4.094275 6.141336 3.751161 3.166567 6.710433 2.903685 4.054460 3.872809 4.687321 4.252026 4.320432 1.811944 1.803409 0.000000 2.438107 5.879027 5.654991 7.710802 2.781723 3.838902 4.538279 5.951755 6.286006 3.865262 3.838745 4.555988 4.907441 2.194812 3.738288 3.918635 5.365462 6.624294 1.099344 4.233998 6.705134 4.582524 4.572847 2.486920 3.104033 3.667366 4.718455 4.260428 4.869790 3.163689 0.000000 2.427089 4.821748 7.269197 9.333415 2.757235 5.072831 5.590399 7.398220 7.967895 4.208783 4.778153 6.036897 6.279320 2.208664 2.981570 4.989235 6.995568 8.232179 1.100765 3.586522 7.983735 4.806993 4.751750 3.102791 2.579354 2.423479 3.966344 5.531942 5.719000 4.019212 1.809039 0.000000 5.470150 2.437228 6.944822 10.041284 2.792555 4.706867 5.989692 8.032405 8.248087 3.819086 4.703279 6.045007 6.671411 3.789648 2.196543 3.919372 6.962351 8.798598 3.670642 1.099544 8.869953 3.616354 4.656031 4.663360 4.321976 2.490686 3.104046 4.612800 4.091435 2.900691 3.738360 3.128545 0.000000 6.519944 2.427481 6.700958 9.637145 2.769633 4.203340 5.401688 7.551717 7.894588 3.068807 4.082427 5.602401 6.163788 4.192172 2.208780 3.493989 6.623686 8.384384 4.661809 1.100706 8.353603 2.390945 3.851000 4.858877 4.702357 3.101511 2.575782 4.409846 3.225273 2.844453 4.717257 4.427108 1.808607 0.000000 8.530419 11.021373 2.546885 2.500076 7.594068 4.615726 5.103176 3.294212 1.024971 6.968408 5.486529 3.287537 3.726267 7.666041 8.981182 5.308759 2.090162 2.061918 7.860270 9.167263 4.553707 7.331570 7.504488 6.866458 8.620898 9.644185 9.483862 4.770192 5.836228 6.160442 7.030377 8.759940 9.015853 8.709679 0.000000 7.742050 10.149722 6.156969 3.620499 6.368392 4.851167 2.928889 2.123425 4.393264 5.285212 4.247781 4.127694 2.788977 6.225886 7.633732 6.300380 4.902580 3.232536 7.285396 8.526473 1.102556 5.907067 4.954283 5.231955 6.619281 8.271498 7.590042 6.719667 6.626196 6.873895 7.145479 8.272734 8.910770 8.198127 5.220764 0.000000 6.449011 10.101488 6.144325 3.593150 6.037231 4.873193 2.963325 2.124995 4.378014 5.322246 4.279971 4.140886 2.808882 5.505424 7.398849 6.330087 4.896319 3.215319 6.349153 8.410245 1.102844 6.187422 5.070380 4.415316 5.882251 7.837819 7.531008 6.677442 6.922904 6.712857 6.219850 7.410791 8.640166 8.287585 5.197134 1.792176 0.000000 8.062904 11.407737 6.100908 2.340251 7.434455 5.606100 4.032233 2.089684 3.925642 6.552216 5.317776 4.543076 3.371919 7.089839 8.820859 7.020712 4.874330 2.517099 7.874054 9.673078 1.099792 7.251925 6.386904 6.012833 7.571718 9.372428 8.944719 7.190888 7.512540 7.627182 7.583288 8.937703 9.890429 9.394954 4.522105 1.806937 1.805393 0.000000 C12H17Cl2N5O2 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 0 317.0666999999998 AuxInfo=1/0/N:16,21,19,20,14,15,10,11,12,13,17,18,1,2,7,9,6,8,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2,20.1,21.1/rA:38ClClO1O1NNN2NNCC3C3C3CCCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s7s10;s6;s7s8s12;s5;s5;s6;s3s9s12;s4s8s9;s1s14;s2s15;s8;s10;s10;s14;s14;s15;s15;s16;s16;s16;s19;s19;s20;s20;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521350 0.1201507 0.1051364 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= 14196 NPrTT= 70615 LenC2= 11916 LenP2D= 37052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.14D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1810.15891528390 -1809.75255650915 0.406358774747 -1810.41342584983 -0.660869340680 -1810.47502757471 -0.061601724880 -1810.52878697680 -0.053759402090 -1810.53910074624 -0.010313769439 -1810.54113784042 -0.002037094177 -1810.54122792148 -0.000090081061 -1810.54124890214 -0.000020980657 -1810.54120599264 0.000042909496 -1810.54120056161 0.000005431029 -1810.54120699726 -0.000006435653 -1810.54120690143 0.000000095833 -1810.54120709600 -0.000000194574 -1810.54120710709 -0.000000011087 -1810.54120710766 -0.000000000567 -1810.54120710770 -0.000000000043 -1810.54120710761 0.000000000092 -1810.54120711 18 1.803901155703e+03 -8.143209054728e+03 2.588116069987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540438. 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= 33930 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= 1.51D-14 1.00D-09 XBig12= 3.71D+02 8.00D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.13D+02 2.30D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.08D-01 4.89D-02. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.96D-04 2.05D-03. 85 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.58D-08 3.09D-05. 12 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 8.22D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.47D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.815 -22.517 168.266 -9.898 -22.902 158.851 410.050 -49.168 295.099 -24.524 -81.984 323.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3644.200S 2018-01-28T02:31:50.000+01:00 -100.70079 -100.69471 -18.75976 -18.75488 -14.09628 -14.07755 -14.06135 -14.03576 -14.02401 -10.05459 -10.03660 -9.99811 -9.99758 -9.97404 -9.96995 -9.96817 -9.96757 -9.96035 -9.95625 -9.95333 -9.94044 -9.17941 -9.17333 -7.00514 -6.99907 -6.99158 -6.99135 -6.98551 -6.98528 -0.99753 -0.97776 -0.96499 -0.90721 -0.88011 -0.86373 -0.84383 -0.78668 -0.77823 -0.74812 -0.70370 -0.69820 -0.68172 -0.67267 -0.64138 -0.62367 -0.59806 -0.58415 -0.55972 -0.55204 -0.53543 -0.51585 -0.48007 -0.47617 -0.46934 -0.45932 -0.45609 -0.44049 -0.43693 -0.42641 -0.42202 -0.41973 -0.39770 -0.39554 -0.39369 -0.38581 -0.38396 -0.38042 -0.37582 -0.37281 -0.36777 -0.36067 -0.35489 -0.35487 -0.34391 -0.33916 -0.29675 -0.26863 -0.26605 -0.26463 -0.26167 -0.26070 -0.25965 -0.25292 -0.24920 -0.22641 -0.21087 -0.20688 -0.08918 -0.04686 -0.03807 -0.03433 -0.02716 0.04159 0.04675 0.05462 0.05896 0.06467 0.06912 0.07254 0.07549 0.08844 0.09348 0.09674 0.10171 0.10989 0.11294 0.11895 0.12454 0.12626 0.13770 0.13973 0.14336 0.15232 0.15952 0.16322 0.16471 0.16811 0.17291 0.18159 0.18341 0.19157 0.19430 0.20096 0.20344 0.21206 0.22012 0.22993 0.23488 0.24054 0.25294 0.26156 0.26601 0.27361 0.27470 0.27944 0.28699 0.30070 0.30696 0.31131 0.31437 0.32263 0.33336 0.33570 0.34469 0.35771 0.36297 0.36584 0.37203 0.37389 0.38386 0.39350 0.39390 0.40369 0.42120 0.43130 0.43732 0.44097 0.45088 0.45740 0.46601 0.49174 0.49645 0.50415 0.51803 0.52232 0.54909 0.57185 0.57509 0.58902 0.59774 0.60567 0.63479 0.64229 0.67370 0.67587 0.68392 0.69944 0.70334 0.70585 0.72210 0.73590 0.75344 0.76692 0.77015 0.78251 0.78572 0.79955 0.80504 0.82200 0.84030 0.84581 0.86101 0.86251 0.87039 0.88424 0.89782 0.90348 0.92585 0.93195 0.94800 0.98059 0.98843 1.00758 1.01544 1.03019 1.03849 1.05163 1.05680 1.06516 1.07630 1.08336 1.09750 1.11398 1.12637 1.13682 1.14584 1.16938 1.18497 1.19658 1.21690 1.24138 1.24593 1.34800 1.36461 1.40466 1.43002 1.46704 1.51234 1.52994 1.65003 1.70535 5.89244 5.89389 5.89829 5.90064 5.91209 5.91781 8.64584 8.67026 22.34200 22.38541 22.44299 22.47601 22.48749 22.52597 22.54380 22.55872 22.58021 22.60698 22.62056 22.67956 31.43585 31.47242 31.48429 31.49621 31.55615 41.53183 41.54921 217.51807 217.54716 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 O O N N N N N 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 H -0.058908 -0.056783 -0.266491 -0.255180 -0.137245 -0.176105 -0.083114 -0.165347 -0.405144 -0.486101 0.201106 0.142723 0.090257 -0.320025 -0.313679 -0.649849 0.107405 0.165579 -0.589266 -0.585301 -0.613299 0.225246 0.256328 0.266385 0.235510 0.242552 0.235775 0.296474 0.239200 0.257885 0.271665 0.261818 0.268822 0.262344 0.366047 0.248051 0.248748 0.271917 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 Cl Cl O O N N N N N C C C C C C C C C C C C -0.058908 -0.056783 -0.266491 -0.255180 -0.137245 -0.176105 -0.083114 -0.165347 -0.039097 -0.004526 0.201106 0.142723 0.090257 0.181870 0.164649 0.143710 0.107405 0.165579 -0.055782 -0.054135 0.155417 0.00000 1.10989927e+00 -5.80355585e-01 -8.49848168e-01 2.57814586e+02 -2.25170143e+01 1.68265933e+02 -9.89819044e+00 -2.29016717e+01 1.58850537e+02 -6.7931 -5.3001 -0.0013 -0.0007 -0.0005 3.5170 13.2138 21.0783 30.7190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6741 21.0652 30.7127 33.5140 65.2593 71.3221 78.6104 87.3019 94.2096 100.1364 115.9471 122.9060 143.5963 190.5967 194.8310 203.6827 232.6696 240.9223 247.9930 271.3258 288.7264 319.7339 355.8670 371.0886 381.7225 408.0114 413.8759 438.2099 472.5956 519.3482 579.6531 629.3717 661.1597 666.9294 680.3956 684.4110 692.3194 706.4152 733.4217 749.7536 765.6831 774.5601 782.7467 815.9697 834.1219 935.6255 961.2069 994.1618 1004.9646 1020.3876 1057.7645 1062.5645 1086.2670 1106.5208 1113.6635 1130.4720 1132.5371 1146.9021 1171.1300 1185.7898 1197.3363 1222.3649 1240.1322 1254.6876 1260.8794 1273.5023 1284.5038 1290.2146 1298.0364 1354.8048 1359.6325 1362.7917 1364.8401 1374.0199 1392.5319 1423.2158 1444.0427 1452.8080 1454.7888 1462.5985 1467.7311 1475.5141 1477.8493 1479.7823 1482.6597 1483.8007 1496.4139 1513.1269 1572.4740 1645.9532 1659.4964 2938.1384 2941.4311 2946.9186 2993.9868 3008.7611 3020.3092 3054.7067 3055.5138 3059.8455 3066.1328 3087.7798 3099.3500 3124.2416 3138.4124 3142.5669 3144.1221 3528.6595 6.2831 11.2577 7.7446 8.0158 2.6842 3.3569 1.8818 1.7143 1.3446 1.9177 3.2754 4.7840 5.8340 4.7477 6.6825 3.4751 5.0303 4.9824 3.7899 2.8795 3.9313 3.4786 6.5084 4.6522 6.2686 5.3072 5.7372 4.5686 4.0994 5.8955 6.8108 3.5780 4.9023 6.3370 6.1311 5.2354 4.8362 6.5642 3.2861 6.7849 3.0529 1.1642 1.1514 4.2651 4.3264 2.4736 2.4041 1.7642 1.4787 3.8801 2.7732 2.6619 2.0115 2.0981 2.5533 1.3115 1.2980 2.8669 2.3340 2.5196 2.6789 1.6341 1.5021 1.2327 1.3980 3.7267 1.1497 5.3956 1.2317 1.9672 1.6214 1.3149 2.0775 1.3962 2.1663 1.2542 2.1370 1.1058 1.1011 1.3494 1.4164 1.2929 1.0442 1.0847 1.0831 1.1985 1.4115 2.7061 8.2556 9.0379 6.2836 1.0657 1.0687 1.0682 1.0351 1.0334 1.0946 1.0690 1.0627 1.0791 1.0898 1.0997 1.1026 1.1034 1.1015 1.1117 1.1115 1.0769 0.0006 0.0029 0.0043 0.0053 0.0067 0.0101 0.0069 0.0077 0.0070 0.0113 0.0259 0.0426 0.0709 0.1016 0.1495 0.0849 0.1604 0.1704 0.1373 0.1249 0.1931 0.2095 0.4856 0.3775 0.5382 0.5205 0.5790 0.5169 0.5395 0.9369 1.3483 0.8350 1.2626 1.6607 1.6723 1.4449 1.3657 1.9300 1.0415 2.2471 1.0545 0.4115 0.4156 1.6731 1.7735 1.2758 1.3087 1.0273 0.8799 2.3803 1.8281 1.7707 1.3984 1.5136 1.8657 0.9875 0.9809 2.2219 1.8861 2.0873 2.2627 1.4386 1.3611 1.1434 1.3095 3.5610 1.1176 5.2919 1.2227 2.1274 1.7660 1.4388 2.2801 1.5530 2.4751 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