Gaussian 09 GINC-KIMIK2034 CBGUSER 000259339 EM64L-G09RevD.01 21-Feb-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 285.6436999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15285.inp" -scrdir="/scratch/" chk=000259339.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 000259339 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 35 16 14 14 14 12 12 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 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 19 6 19 22 9 10 19 20 31 7 8 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 21 32 33 34 35 1.7914 1.2161 1.4394 1.4265 1.0264 1.3603 1.3601 1.4247 1.4837 1.0239 1.4183 1.4123 1.438 1.4413 1.4425 1.4423 1.4494 1.4484 1.3635 1.0893 1.3632 1.0903 1.3606 1.092 1.3607 1.0915 1.4381 1.0891 1.4377 1.0888 1.0901 1.0902 1.5265 1.1157 1.1209 1.1065 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 9 19 19 20 3 3 7 6 6 9 6 6 10 4 4 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 3 5 5 5 21 21 32 1 1 1 20 20 34 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 22 22 10 20 31 31 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 5 5 21 32 33 32 33 33 20 34 35 34 35 35 121.9207 114.1468 117.9702 118.8715 116.243 118.5703 113.5802 118.6064 121.0024 120.2597 117.7433 124.2945 117.9575 117.5266 124.6579 117.81 122.7137 117.8055 119.4803 122.8703 117.6297 119.4958 121.0421 118.7615 120.189 121.0859 118.3358 120.5757 120.1819 117.2838 122.5341 120.1868 117.3034 122.5098 120.7554 121.1636 118.08 120.8006 121.0656 118.1332 120.5624 121.2339 118.203 120.6128 121.1852 118.202 123.7961 122.7029 113.48 113.2243 107.2244 108.8779 110.967 109.2457 107.094 109.1449 107.8825 107.8291 111.7166 112.0631 108.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 22 22 6 6 22 22 10 10 9 9 20 20 31 31 19 19 19 31 31 31 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 4 4 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 5 32 32 32 33 33 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 6 6 6 6 19 19 19 19 9 9 10 10 19 19 19 19 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 7 8 7 8 2 5 2 5 7 13 8 14 2 3 2 3 21 32 33 21 32 33 9 11 9 11 10 12 10 12 4 13 4 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 1 34 35 1 34 35 1 34 35 120.6899 -63.469 -31.5401 144.3009 11.0283 -167.3422 162.2525 -16.118 -0.2706 179.9713 -0.8355 179.9172 10.9447 -170.6646 151.8679 -29.7413 79.033 -158.236 -42.6894 -63.8073 58.9237 174.4703 174.9289 -5.8779 -0.944 178.2492 -175.8309 3.2951 -0.0582 179.0678 1.1536 -179.0922 -178.0917 1.6625 179.5329 -1.457 -1.2755 177.7345 0.9993 -179.7669 -178.1879 1.0459 -179.7728 0.8072 -0.6491 179.9309 178.8539 -0.973 -0.9123 179.2607 178.5689 -1.4864 -0.7047 179.2399 0.105 179.7468 -178.891 0.7508 -0.1112 -179.8253 179.2958 -0.4183 -0.2842 -179.9772 179.5334 -0.1596 -0.0678 179.8997 179.9905 -0.042 0.7048 -179.5931 -178.9478 0.7543 0.4877 -179.4807 -179.79 0.2416 61.6826 -179.0988 -57.6855 -58.9484 60.2702 -178.3166 -176.8014 -57.5828 63.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10847 LenP2D= 34739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00364 0.00443 0.00723 0.01154 0.01344 0.01422 0.01589 0.01612 0.01619 0.01678 0.01741 0.01818 0.01836 0.01880 0.01912 0.01984 0.02050 0.02065 0.02084 0.02087 0.02183 0.02194 0.02263 0.02307 0.02340 0.03158 0.04216 0.05054 0.05139 0.05543 0.05896 0.09069 0.12536 0.13729 0.14585 0.15677 0.15772 0.15924 0.15994 0.15995 0.15998 0.16001 0.16034 0.16118 0.16165 0.20370 0.21464 0.21957 0.21998 0.22184 0.22452 0.22586 0.22650 0.23418 0.24303 0.24505 0.24879 0.24971 0.25261 0.25761 0.27593 0.30194 0.31784 0.32052 0.32648 0.32827 0.33005 0.34458 0.34598 0.34647 0.34792 0.34811 0.34863 0.34930 0.34948 0.35166 0.36249 0.36435 0.36923 0.37386 0.37956 0.38340 0.38679 0.39485 0.40846 0.41160 0.41479 0.43177 0.43727 0.48711 0.49893 0.50135 0.50583 0.51389 0.52177 0.52374 0.52793 0.87565 RFO step: Lambda=-9.30941728D-09. 1 2 0.00032369 0.00000006 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.59634 2.38806 2.69311 2.67415 1.93295 2.58745 2.58985 2.64264 2.76566 1.93209 2.70333 2.69723 2.75812 2.72094 2.76444 2.71805 2.72023 2.72088 2.63231 2.07157 2.62879 2.06341 2.62845 2.06779 2.62662 2.06750 2.71539 2.07028 2.71671 2.07003 2.06997 2.07028 2.89005 2.08986 2.09106 2.07874 2.07739 2.19607 2.01648 2.03590 2.05655 2.10742 2.11137 2.04522 2.06563 2.12970 2.08625 2.06028 2.15588 2.06697 2.05195 2.16423 2.06643 2.15159 2.05463 2.07689 2.15842 2.04685 2.07752 2.11040 2.09291 2.07904 2.10917 2.08570 2.08822 2.11036 2.04035 2.13246 2.10843 2.04050 2.13419 2.10381 2.09375 2.08548 2.10704 2.09161 2.08453 2.09695 2.09990 2.08620 2.09681 2.09953 2.08680 2.16665 2.15040 1.96603 1.97444 1.92580 1.86217 1.91569 1.89215 1.89086 1.91665 1.83470 1.83731 1.95764 1.96459 1.94424 2.21082 -0.99201 -0.63974 2.44061 -0.05727 3.09928 2.79043 -0.33620 -0.02449 3.12986 -0.02232 -3.13371 -0.02824 3.09856 2.89829 -0.25810 1.89442 -2.23510 -0.18463 -1.04000 1.11367 -3.11905 3.05756 -0.09471 -0.02436 3.10655 -3.09726 0.00717 -0.01761 3.08682 0.04807 -3.10645 -3.08340 0.04527 3.11244 -0.07355 -0.03987 3.05732 0.04353 -3.12876 -3.06304 0.04785 -3.13734 0.01890 -0.03319 3.12305 3.11140 -0.02374 -0.01799 3.13005 3.08424 -0.04583 -0.02860 3.12451 0.00644 3.13012 -3.09110 0.03257 -0.00161 -3.14029 3.12531 -0.01336 -0.01597 -3.13984 3.11883 -0.00504 -0.00645 -3.13789 3.12299 -0.00845 0.02228 -3.13690 -3.10149 0.02252 0.02223 -3.12943 -3.12227 0.00925 1.09399 3.12728 -0.94679 -1.06524 0.96806 -3.10602 -3.12753 -1.09423 1.11488 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00000 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-0.00033 -0.00025 -0.00069 -0.00076 -0.00068 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00003 -0.00008 0.00001 0.00006 0.00000 0.00005 -0.00005 -0.00006 -0.00004 -0.00005 0.00000 0.00005 0.00005 0.00010 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00002 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00004 0.00002 0.00004 0.00003 0.00037 0.00036 0.00027 0.00043 0.00041 0.00032 0.00040 0.00039 0.00030 3.59624 2.38808 2.69311 2.67415 1.93295 2.58746 2.58987 2.64258 2.76563 1.93206 2.70332 2.69722 2.75811 2.72092 2.76442 2.71804 2.72023 2.72087 2.63233 2.07158 2.62880 2.06341 2.62847 2.06778 2.62663 2.06749 2.71536 2.07028 2.71668 2.07003 2.06997 2.07028 2.89008 2.08983 2.09107 2.07875 2.07738 2.19600 2.01644 2.03588 2.05654 2.10742 2.11139 2.04528 2.06565 2.12967 2.08625 2.06028 2.15589 2.06697 2.05196 2.16419 2.06645 2.15160 2.05463 2.07689 2.15841 2.04687 2.07751 2.11040 2.09295 2.07899 2.10916 2.08569 2.08824 2.11036 2.04037 2.13244 2.10842 2.04054 2.13416 2.10381 2.09371 2.08553 2.10702 2.09158 2.08458 2.09695 2.09985 2.08624 2.09683 2.09948 2.08683 2.16663 2.15038 1.96607 1.97448 1.92577 1.86219 1.91563 1.89211 1.89093 1.91664 1.83475 1.83739 1.95753 1.96459 1.94424 2.21054 -0.99233 -0.63948 2.44084 -0.05674 3.09980 2.79041 -0.33624 -0.02453 3.12978 -0.02229 -3.13373 -0.02822 3.09859 2.89877 -0.25761 1.89416 -2.23543 -0.18488 -1.04069 1.11291 -3.11973 3.05755 -0.09471 -0.02433 3.10659 -3.09726 0.00712 -0.01764 3.08674 0.04807 -3.10638 -3.08341 0.04532 3.11239 -0.07362 -0.03991 3.05727 0.04353 -3.12871 -3.06299 0.04795 -3.13734 0.01890 -0.03325 3.12299 3.11142 -0.02371 -0.01802 3.13003 3.08421 -0.04581 -0.02868 3.12448 0.00644 3.13012 -3.09109 0.03259 -0.00162 -3.14030 3.12530 -0.01338 -0.01597 -3.13985 3.11882 -0.00506 -0.00644 -3.13787 3.12295 -0.00848 0.02229 -3.13688 -3.10147 0.02254 0.02227 -3.12941 -3.12223 0.00928 1.09436 3.12764 -0.94652 -1.06481 0.96847 -3.10569 -3.12713 -1.09385 1.11518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001212 0.000324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.770420e-08 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 19 6 19 22 9 10 19 20 31 7 8 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 21 32 33 34 35 1.9031 1.2637 1.4251 1.4151 1.0229 1.3692 1.3705 1.3984 1.4635 1.0224 1.4305 1.4273 1.4595 1.4399 1.4629 1.4383 1.4395 1.4398 1.393 1.0962 1.3911 1.0919 1.3909 1.0942 1.3899 1.0941 1.4369 1.0955 1.4376 1.0954 1.0954 1.0955 1.5294 1.1059 1.1065 1.1 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 9 19 19 20 3 3 7 6 6 9 6 6 10 4 4 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 3 5 5 5 21 21 32 1 1 1 20 20 34 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 22 22 10 20 31 31 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 5 5 21 32 33 32 33 33 20 34 35 34 35 35 125.8254 115.5361 116.6486 117.8318 120.7463 120.9724 117.1825 118.3519 122.0226 119.5333 118.0456 123.523 118.4287 117.5682 124.0012 118.3975 123.277 117.7219 118.9972 123.6685 117.2761 119.0333 120.9169 119.9148 119.1202 120.8465 119.5018 119.6464 120.9146 116.9032 122.1811 120.8044 116.912 122.2802 120.5396 119.9631 119.4894 120.7244 119.8406 119.4348 120.1466 120.3151 119.5306 120.1383 120.2943 119.5648 124.1397 123.209 112.6454 113.127 110.3401 106.6943 109.7612 108.4122 108.338 109.816 105.1208 105.2702 112.1643 112.5625 111.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 22 22 6 6 22 22 10 10 9 9 20 20 31 31 19 19 19 31 31 31 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 4 4 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 5 32 32 32 33 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 6 6 6 6 19 19 19 19 9 9 10 10 19 19 19 19 20 20 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 7 8 7 8 2 5 2 5 7 13 8 14 2 3 2 3 21 32 33 21 32 33 9 11 9 11 10 12 10 12 4 13 4 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 1 34 35 1 34 35 1 34 126.6705 -56.8382 -36.6545 139.8367 -3.2811 177.5759 159.8799 -19.2631 -1.4033 179.328 -1.2791 -179.5486 -1.6179 177.5343 166.06 -14.7878 108.5422 -128.0618 -10.5787 -59.5875 63.8084 -178.7084 175.1853 -5.4266 -1.3957 177.9924 -177.4602 0.4107 -1.0092 176.8617 2.754 -177.9862 -176.666 2.5939 178.3294 -4.2144 -2.2846 175.1715 2.4942 -179.2649 -175.4994 2.7415 -179.7561 1.0831 -1.9017 178.9375 178.2703 -1.3603 -1.0307 179.3387 176.7141 -2.6258 -1.6388 179.0214 0.3688 179.3425 -177.1072 1.8664 -0.0925 -179.9252 179.0671 -0.7656 -0.915 -179.8993 178.6958 -0.2885 -0.3695 -179.7881 178.9343 -0.4844 1.2764 -179.7314 -177.7021 1.2902 1.2737 -179.3034 -178.8929 0.53 62.6807 179.18 -54.2471 -61.0338 55.4655 -177.9616 -179.1942 -62.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6436999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583401 0.000000 4.837091 2.333113 0.000000 8.859747 5.189264 4.272526 0.000000 3.133605 2.319595 2.384099 6.527618 0.000000 6.148626 2.879698 1.439443 2.835633 3.729172 0.000000 7.291814 3.996912 2.457359 2.456083 4.632101 1.418320 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1.091908 6.359659 3.938139 6.558374 2.151764 7.042685 3.446587 2.580755 4.325486 4.543989 3.524536 5.201290 0.000000 11.056077 7.224741 5.896474 2.582498 8.163597 4.642064 3.471872 4.854226 2.166768 3.949214 3.937116 6.241161 1.094226 4.843964 3.459403 6.794852 2.180181 6.197006 7.033300 9.444797 10.490772 6.050649 5.031897 7.026052 0.000000 10.387064 6.335903 5.933283 2.575025 7.923399 4.636686 4.840335 3.475487 3.940967 2.167050 6.231293 3.939920 4.840528 1.094074 6.791876 3.459722 6.195166 2.180193 6.615210 8.951666 9.495368 6.640716 7.020189 5.031803 4.632690 0.000000 9.177941 6.583324 4.951543 5.314050 6.472941 4.684341 3.457363 5.917432 3.947346 6.120663 2.159836 7.204458 3.435481 7.524738 1.095545 8.377939 2.194267 8.522720 5.940658 7.665112 8.953798 4.500175 2.473801 7.393047 4.360622 7.886140 0.000000 7.375944 4.593056 5.041027 5.311183 5.891429 4.682304 5.913935 3.452943 6.121152 3.944377 7.200728 2.156746 7.525003 3.434745 8.378206 1.095414 8.522734 2.194194 4.975846 6.477421 6.393197 5.894432 7.396477 2.476300 7.888911 4.360777 9.339692 0.000000 11.056890 7.783136 6.223056 4.564315 8.209629 5.387489 3.958135 6.184174 3.457655 5.777267 3.441187 7.614752 2.161615 6.964182 2.194579 8.496728 1.095378 8.214225 7.358338 9.477056 10.694846 6.030883 4.336838 8.135039 2.526678 6.973351 2.516206 9.565317 0.000000 9.677142 6.151399 6.295299 4.558781 7.754003 5.384430 6.175613 3.958415 5.773294 3.456288 7.609010 3.441952 6.962392 2.160658 8.496612 2.195717 8.213789 1.095544 6.588299 8.526961 8.697142 7.133218 8.135152 4.338359 6.973884 2.526985 9.565501 2.516507 9.122634 0.000000 2.869571 3.245418 2.521571 6.812459 1.022417 3.938804 4.833094 4.796350 6.230263 6.207487 4.790337 4.717764 7.279045 7.247326 6.078245 6.003247 7.219859 7.167184 2.114834 2.134097 2.813816 2.273981 3.990011 3.879157 8.285692 8.261440 6.385807 6.291417 8.205384 8.149571 0.000000 2.996382 3.688924 4.356498 8.497933 2.118986 5.681112 6.523540 6.467342 7.917567 7.863832 6.339049 6.260642 8.918888 8.828540 7.540620 7.429612 8.763989 8.646215 3.259546 1.105906 2.169243 4.366302 5.417378 5.358544 9.937100 9.846642 7.687981 7.566515 9.699540 9.562989 2.535573 0.000000 3.799683 2.344876 3.898914 7.610947 2.072865 4.987758 6.017825 5.470945 7.264321 6.823656 6.181510 5.096656 8.407137 7.620466 7.467893 6.126300 8.500352 7.328292 2.509001 1.106543 2.152296 4.327388 5.476649 4.242164 9.334321 8.638849 7.832004 6.215733 9.502119 8.179124 2.988919 1.793737 0.000000 2.433930 4.526638 5.644721 9.581656 3.455074 6.873091 8.032422 7.217594 9.310879 8.646554 8.201774 6.504645 10.514050 9.288427 9.522224 7.350562 10.611141 8.730016 4.417168 2.195066 1.100022 5.877863 7.421620 5.453825 11.448850 10.366710 9.836444 7.116855 11.626695 9.457801 3.825897 2.508627 2.533887 0.000000 2.435624 3.589818 4.494912 8.198624 2.761509 5.601606 6.894475 5.745324 8.074244 7.166599 7.306363 4.887628 9.368182 7.718319 8.685470 5.683593 9.635529 7.094077 3.414983 2.199439 1.099308 4.858307 6.688528 3.806535 10.240359 8.809686 9.161900 5.430302 10.696649 7.811879 3.109713 3.103458 2.547019 1.816830 0.000000 0.4124300 0.1559059 0.1200889 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10751 LenP2D= 34303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.12948845814 -1316.03696583496 0.092522623184 -1316.34000629583 -0.303040460873 -1316.35313755317 -0.013131257336 -1316.44945720885 -0.096319655688 -1316.45626000505 -0.006802796192 -1316.45860621604 -0.002346210994 -1316.45878327108 -0.000177055041 -1316.45883469970 -0.000051428613 -1316.45879304920 0.000041650490 -1316.45879213043 0.000000918774 -1316.45879343929 -0.000001308861 -1316.45879350849 -0.000000069196 -1316.45879363253 -0.000000124046 -1316.45879363948 -0.000000006949 -1316.45879363981 -0.000000000327 -1316.45879363983 -0.000000000020 -1316.45879363983 0.000000000002 -1316.45879364 18 1.311612860040e+03 -6.426633712796e+03 2.128862104940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.85870157e-01 8.67272436e-01 5.04523717e-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 17 8 7 7 7 6 6 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 -0.012196824 0.000328992 0.037147066 0.001731857 -0.033385989 -0.054841886 0.002834746 0.003286747 -0.005914213 0.012303499 -0.003392278 -0.001929841 0.001266117 -0.011386736 -0.004975996 -0.014850378 0.003881205 0.008396666 -0.002042694 0.008092813 0.001023165 -0.006153310 -0.009056438 -0.002099395 0.012754983 -0.000333192 -0.001343769 0.007493710 -0.006270294 -0.003261922 -0.018831040 -0.016081688 0.001385411 -0.007850537 0.023397156 0.006796786 -0.001121076 -0.026244301 -0.003564578 0.015265582 0.020109863 0.000547084 0.018026262 0.013044588 -0.000018580 0.005988305 -0.018766850 -0.003384521 -0.002909728 0.024174058 0.003929142 -0.016138709 -0.017039476 -0.000469909 -0.005200856 0.039462119 0.055717309 0.004520084 0.013764344 -0.011222901 0.005888879 -0.010812914 -0.033157780 -0.003670268 -0.002082121 -0.002120599 -0.003846947 0.003890931 -0.000356845 -0.000847572 -0.001148517 0.000509703 0.000636895 -0.001570144 -0.000413007 0.001840394 0.000782532 0.000004472 -0.002299075 0.004100173 0.000561750 -0.004345140 -0.001981738 0.000521940 0.003640615 0.001508495 -0.000326922 0.002148151 -0.003424522 -0.000807457 0.002611677 0.002326379 0.001706413 0.001836331 -0.006705015 -0.000390535 0.000207157 -0.000428834 0.011051093 0.002305615 0.002380161 0.001321287 -0.000996702 0.005580487 -0.000018631 0.055717309 0.013134244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.47314211280 -1316.47315585087 -0.000013738074 -1316.47315575733 0.000000093541 -1316.47315592630 -0.000000168968 -1316.47315594753 -0.000000021233 -1316.47315595224 -0.000000004713 -1316.47315595294 -0.000000000694 -1316.47315595308 -0.000000000140 -1316.47315595308 -0.000000000001 -1316.47315595 9 1.310954916979e+03 -6.370207002769e+03 2.101025761586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|35 H 1S|2S 0.74383 1.22404 0.97386 1.01267 1.07950 0.93140 1.80126 1.80108 1.78509 0.22796 0.22800 0.22915 0.89825 0.89592 0.69365 0.96451 0.95615 0.63315 1.13251 0.85919 0.97290 0.85672 1.29328 1.06522 1.02578 0.43405 0.36289 0.25220 1.15909 0.83119 0.81382 0.75492 0.96318 1.11231 1.05407 0.16221 0.38176 0.28360 1.15977 0.83022 0.88586 0.78444 1.12719 0.94225 0.84835 0.24729 -0.06225 0.27481 1.15911 0.83126 0.81837 0.70376 0.95031 1.17983 0.99246 0.12664 0.45000 0.18535 1.17436 0.81382 0.75905 0.35156 0.82505 0.93839 0.80302 -0.08116 -0.10327 0.18905 1.17430 0.81377 0.74925 0.47643 0.91155 0.91437 0.79544 -0.16200 -0.14238 0.22948 1.17431 0.81377 0.75262 0.45431 0.91356 0.90780 0.79643 -0.16456 -0.12562 0.20370 1.17438 0.81379 0.76616 0.40240 0.92024 0.88146 0.77837 0.04335 0.09924 0.21126 1.17439 0.81378 0.76617 0.41075 0.88185 0.91735 0.77694 0.16418 -0.01887 0.21152 1.17436 0.81403 0.74906 0.55023 0.93921 0.90696 0.77265 0.17178 0.04384 0.26218 1.17437 0.81396 0.75450 0.54437 0.93867 0.91582 0.76126 0.16192 0.02440 0.23172 1.17441 0.81399 0.75713 0.54491 0.93810 0.92077 0.74696 0.18520 0.00053 0.22468 1.17440 0.81400 0.75591 0.54489 0.94973 0.90436 0.75524 0.13236 0.05265 0.22799 1.17441 0.81412 0.75466 0.54229 0.91024 0.93956 0.75241 -0.02591 0.15506 0.24105 1.17441 0.81410 0.75386 0.54725 0.91668 0.93186 0.75648 0.05539 0.08003 0.23958 1.17442 0.81413 0.75531 0.54757 0.92107 0.92946 0.75307 0.05239 0.04478 0.24235 1.17442 0.81412 0.75583 0.54983 0.90841 0.94150 0.75177 -0.03409 0.13184 0.23982 1.17449 0.81434 0.79175 0.14069 0.84626 0.79872 0.84400 0.12638 0.13325 0.08416 1.17428 0.81431 0.73238 0.60669 0.80360 0.93198 0.91344 0.02563 0.16430 0.16133 1.17450 0.81409 0.73853 0.75919 0.93835 0.92705 0.70961 0.20594 0.18222 0.10255 0.49517 0.20402 0.51684 0.26535 0.51664 0.24312 0.51199 0.22087 0.51231 0.22218 0.51576 0.25544 0.51592 0.25653 0.51520 0.25134 0.51546 0.25295 0.49144 0.20513 0.51131 0.24125 0.50094 0.22994 0.50915 0.22097 0.50881 0.21048 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 Cl O N N N C C 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 -0.079490 -0.254730 -0.516172 -0.037932 -0.397104 0.330141 0.239784 0.273690 -0.090637 -0.098050 -0.384304 -0.320972 -0.306672 -0.311530 -0.257887 -0.269635 -0.234551 -0.233441 0.245970 -0.327937 -0.552037 0.300813 0.217812 0.240248 0.267143 0.265511 0.228793 0.227555 0.233453 0.231589 0.303430 0.247441 0.269123 0.269880 0.280703 0.00000 -1.00958990e+00 7.70974678e-01 5.86155188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5661 1.9596 1.4899 3.5559 -123.6829 -109.7930 -138.2896 2.8711 6.2565 3.7801 0.2389 14.1289 -14.3678 2.8711 6.2565 3.7801 155.3591 -41.0900 -35.9208 68.6676 7.6958 -83.2157 55.6613 -4.0429 -13.8548 8.1901 -7955.9655 -2639.6929 -557.8238 191.8852 759.6263 60.7850 -121.7502 261.3612 -215.1568 -1689.5669 -1534.2882 -643.7409 -70.8862 84.1231 -23.3400 0 -1316.473156 6.609E-9 9.419E-6 0.177638,10.5044544,-10.6820924,2.1346182,4.6515596,2.8103842 C01 [X(C16H14Cl1N3O1)] -1.0095899 0.7709747 0.5861552 @ 0.000005758 -0.000000770 -0.000021289 -0.000000088 -0.000002525 -0.000013294 -0.000007120 -0.000015707 0.000005363 0.000006137 0.000001270 -0.000002230 0.000011827 -0.000014380 0.000000802 0.000003192 0.000007604 -0.000004003 -0.000005325 0.000004411 0.000001796 0.000010245 -0.000002000 -0.000007389 -0.000005148 0.000003898 -0.000005091 -0.000013599 -0.000008125 0.000006010 -0.000006855 -0.000024878 -0.000001652 -0.000004610 0.000003093 0.000003088 0.000003547 -0.000013789 -0.000000213 0.000010169 0.000009118 -0.000005804 0.000025332 0.000004787 -0.000000542 0.000010532 -0.000012463 -0.000004459 -0.000015201 0.000011040 0.000000635 -0.000021438 0.000004528 0.000002086 -0.000013627 0.000018715 0.000026253 0.000009657 0.000016753 -0.000003222 -0.000005406 -0.000007510 0.000041559 0.000004085 0.000006562 -0.000002842 0.000001465 0.000006750 0.000000549 -0.000001779 0.000001364 -0.000000650 -0.000000014 0.000002789 -0.000001976 -0.000005761 -0.000007487 -0.000001767 -0.000006287 -0.000003121 -0.000000651 -0.000005579 0.000005625 0.000001624 0.000007081 -0.000006774 -0.000001814 0.000005062 -0.000000756 -0.000002721 0.000002895 0.000007090 -0.000010498 0.000001101 -0.000004466 0.000010934 -0.000000275 -0.000003482 -0.000000010 0.000002526 0.000007071 -0.000005653 -0.000002496 0.000005766 -0.000002928 285.6436999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259339 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6436999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16421.inp" -scrdir="/scratch/" chk=000259339-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 000259339 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 35 16 14 14 14 12 12 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 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000126 0.000036 0.158967 0.028714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.304366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.7531761620 246 572 246 78 78 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 35 35 35 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 0 285.6436999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172368 0.000000 5.210596 2.367837 0.000000 9.361038 5.335481 4.309528 0.000000 3.219316 2.342714 2.341359 6.573559 0.000000 6.557322 2.961160 1.425135 2.886395 3.708372 0.000000 7.619228 4.083923 2.452299 2.489581 4.697443 1.430542 0.000000 7.079926 3.255036 2.495079 2.498240 4.477880 1.427311 2.469134 0.000000 8.957508 5.145175 3.775709 1.369220 6.067197 2.477914 1.459532 2.820888 0.000000 8.533824 4.525876 3.801582 1.370490 5.903165 2.471820 2.810067 1.462880 2.346317 0.000000 7.656149 4.642021 2.905333 3.767770 4.771260 2.528787 1.439861 3.813581 2.490854 4.245547 0.000000 6.510274 3.094050 2.987377 3.772030 4.343747 2.530228 3.815715 1.438328 4.253404 2.492021 5.055785 0.000000 10.083184 6.388258 4.947684 2.404285 7.177520 3.790130 2.497861 4.260181 1.439484 3.654641 2.843396 5.691519 0.000000 9.309841 5.348332 4.994407 2.399990 6.899419 3.786289 4.249864 2.501512 3.650960 1.439826 5.684502 2.846351 4.803436 0.000000 8.930110 5.958299 4.295863 4.219587 6.102479 3.791587 2.464656 4.932416 2.852187 5.044775 1.392957 6.269985 2.450895 6.439581 0.000000 7.499572 4.204593 4.377278 4.216689 5.611123 3.788672 4.927433 2.460846 5.044746 2.849124 6.265295 1.391095 6.439830 2.450563 7.387202 0.000000 10.074448 6.730928 5.155081 3.684326 7.197116 4.292201 2.862910 5.116076 2.462533 4.807915 2.457478 6.541406 1.390918 6.068661 1.436921 7.464582 0.000000 8.868864 5.221605 5.223644 3.679600 6.783298 4.288922 5.107909 2.863077 4.805048 2.460648 6.535606 2.458738 6.067803 1.389946 7.464491 1.437618 7.264363 0.000000 4.466920 1.263705 1.415099 5.304275 1.398424 2.528703 3.637003 3.213021 4.906364 4.606138 4.008272 3.223085 6.104438 5.611682 5.382807 4.531611 6.302957 5.585673 0.000000 2.816743 2.846016 3.716745 7.790532 1.463526 4.998222 6.013945 5.614275 7.352127 7.035978 6.066140 5.265026 8.470695 7.909485 7.362701 6.383951 8.480858 7.638080 2.487996 0.000000 1.903101 3.794809 4.636720 8.632390 2.497810 5.888986 7.060340 6.268400 8.345087 7.716977 7.260414 5.605850 9.554508 8.412833 8.599583 6.540042 9.668683 7.914805 3.495890 1.529351 0.000000 5.079143 3.224561 1.022872 4.805082 2.468404 2.081843 2.655483 3.301968 4.057904 4.493006 2.670726 3.866608 5.039571 5.752463 3.994884 5.243168 5.018544 6.058739 2.084995 3.919736 4.848628 0.000000 6.836058 4.294420 2.594543 4.675738 4.017287 2.788272 2.202106 4.202450 3.488647 4.930525 1.096231 5.245378 3.938279 6.357182 2.151340 6.560253 3.445800 7.042638 3.507804 5.265116 6.510257 2.145137 0.000000 5.454117 2.570183 2.678861 4.675949 3.496443 2.784040 4.201528 2.192682 4.934609 3.484664 5.239757 1.091907 6.359658 3.938139 6.558374 2.151764 7.042684 3.446586 2.580755 4.325486 4.543990 3.524536 5.201290 0.000000 11.056077 7.224741 5.896475 2.582499 8.163597 4.642065 3.471873 4.854226 2.166769 3.949214 3.937115 6.241161 1.094227 4.843964 3.459404 6.794852 2.180180 6.197007 7.033301 9.444797 10.490773 6.050649 5.031897 7.026052 0.000000 10.387063 6.335903 5.933284 2.575025 7.923398 4.636685 4.840334 3.475486 3.940967 2.167049 6.231292 3.939920 4.840527 1.094074 6.791876 3.459722 6.195165 2.180193 6.615210 8.951665 9.495368 6.640716 7.020189 5.031803 4.632690 0.000000 9.177940 6.583324 4.951543 5.314050 6.472941 4.684341 3.457363 5.917432 3.947345 6.120663 2.159836 7.204458 3.435481 7.524738 1.095544 8.377939 2.194267 8.522719 5.940658 7.665112 8.953798 4.500175 2.473801 7.393047 4.360622 7.886140 0.000000 7.375943 4.593056 5.041027 5.311183 5.891429 4.682303 5.913934 3.452943 6.121152 3.944377 7.200727 2.156746 7.525003 3.434745 8.378206 1.095414 8.522734 2.194193 4.975846 6.477421 6.393197 5.894432 7.396477 2.476300 7.888912 4.360777 9.339692 0.000000 11.056890 7.783136 6.223057 4.564315 8.209629 5.387489 3.958136 6.184174 3.457655 5.777267 3.441187 7.614752 2.161615 6.964182 2.194579 8.496728 1.095379 8.214225 7.358338 9.477056 10.694846 6.030882 4.336838 8.135039 2.526678 6.973351 2.516206 9.565317 0.000000 9.677142 6.151400 6.295300 4.558781 7.754003 5.384430 6.175613 3.958415 5.773295 3.456288 7.609010 3.441953 6.962391 2.160658 8.496613 2.195717 8.213789 1.095544 6.588300 8.526961 8.697142 7.133218 8.135152 4.338359 6.973885 2.526986 9.565501 2.516507 9.122635 0.000000 2.869571 3.245418 2.521570 6.812460 1.022416 3.938804 4.833094 4.796350 6.230263 6.207487 4.790338 4.717764 7.279045 7.247326 6.078245 6.003247 7.219858 7.167184 2.114833 2.134097 2.813816 2.273982 3.990010 3.879157 8.285693 8.261440 6.385807 6.291416 8.205384 8.149571 0.000000 2.996382 3.688923 4.356497 8.497933 2.118986 5.681111 6.523540 6.467342 7.917566 7.863832 6.339049 6.260641 8.918888 8.828540 7.540620 7.429611 8.763989 8.646214 3.259545 1.105905 2.169243 4.366302 5.417378 5.358544 9.937099 9.846641 7.687980 7.566514 9.699539 9.562988 2.535573 0.000000 3.799683 2.344876 3.898914 7.610948 2.072866 4.987759 6.017825 5.470946 7.264321 6.823657 6.181510 5.096656 8.407138 7.620467 7.467894 6.126300 8.500352 7.328292 2.509002 1.106543 2.152296 4.327389 5.476649 4.242164 9.334322 8.638849 7.832004 6.215733 9.502120 8.179124 2.988919 1.793736 0.000000 2.433930 4.526638 5.644720 9.581655 3.455074 6.873091 8.032422 7.217594 9.310879 8.646554 8.201774 6.504644 10.514049 9.288427 9.522224 7.350562 10.611140 8.730015 4.417167 2.195066 1.100021 5.877863 7.421619 5.453825 11.448850 10.366710 9.836443 7.116854 11.626695 9.457800 3.825896 2.508626 2.533886 0.000000 2.435624 3.589818 4.494912 8.198624 2.761509 5.601606 6.894475 5.745325 8.074244 7.166600 7.306363 4.887628 9.368182 7.718320 8.685471 5.683593 9.635529 7.094077 3.414983 2.199440 1.099308 4.858307 6.688528 3.806536 10.240360 8.809687 9.161900 5.430303 10.696649 7.811879 3.109713 3.103458 2.547019 1.816829 0.000000 C16H14ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:35ClO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2s3s5;s5;s1s20;s3;s11;s12;s13;s14;s15;s16;s17;s18;s5;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124300 0.1559060 0.1200889 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= 12561 NPrTT= 64028 LenC2= 10751 LenP2D= 34303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.14600046706 -1315.98000056739 0.165999899674 -1316.33479456125 -0.354793993861 -1316.40182195816 -0.067027396912 -1316.46204195738 -0.060219999215 -1316.47041307468 -0.008371117301 -1316.47301049144 -0.002597416765 -1316.47318951141 -0.000179019969 -1316.47324839539 -0.000058883975 -1316.47319242515 0.000055970233 -1316.47318961121 0.000002813946 -1316.47319315254 -0.000003541330 -1316.47319308461 0.000000067924 -1316.47319322620 -0.000000141588 -1316.47319324287 -0.000000016667 -1316.47319324369 -0.000000000821 -1316.47319324377 -0.000000000084 -1316.47319324379 -0.000000000020 -1316.47319324 18 1.310954599780e+03 -6.370206261194e+03 2.101025292008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062784. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 9.69D+02 2.20D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.58D+02 2.86D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.11D+00 9.71D-02. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.02D-03 4.90D-03. 84 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D-07 5.17D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 7.22D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.19D-14 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.211 -20.909 297.053 0.105 5.185 110.108 542.428 -36.005 652.343 8.692 26.523 196.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3091.500S 2018-02-21T05:16:50.000+01:00 -100.70116 -18.74298 -14.04913 -14.04052 -13.99280 -10.04313 -9.97265 -9.97121 -9.96018 -9.94586 -9.94405 -9.93085 -9.92739 -9.92075 -9.91894 -9.91628 -9.91161 -9.91085 -9.90994 -9.90986 -9.90445 -9.17982 -7.00531 -6.99231 -6.99176 -0.97427 -0.88137 -0.86711 -0.85469 -0.78236 -0.78060 -0.76479 -0.72913 -0.69165 -0.68768 -0.68233 -0.65938 -0.61585 -0.59253 -0.57802 -0.56318 -0.54258 -0.53978 -0.53246 -0.50617 -0.48708 -0.47909 -0.45692 -0.43148 -0.42691 -0.42217 -0.41581 -0.41346 -0.40699 -0.39326 -0.38693 -0.37973 -0.37912 -0.37772 -0.36470 -0.36379 -0.34313 -0.34082 -0.33027 -0.32104 -0.31272 -0.31058 -0.29755 -0.28484 -0.27218 -0.26698 -0.24328 -0.23479 -0.23193 -0.22973 -0.22421 -0.20502 -0.18784 -0.10592 -0.05269 -0.04435 -0.03790 -0.01955 -0.00498 0.01119 0.03009 0.07627 0.08506 0.08820 0.09012 0.10107 0.10337 0.10891 0.12653 0.13248 0.13431 0.13742 0.13974 0.14154 0.15044 0.15523 0.16246 0.16513 0.17601 0.18956 0.19767 0.19963 0.21075 0.21646 0.22681 0.23334 0.23395 0.23799 0.24436 0.25146 0.25301 0.26294 0.26824 0.27590 0.28016 0.28353 0.29352 0.29659 0.30209 0.31073 0.31914 0.32164 0.32531 0.33352 0.34783 0.35212 0.35367 0.36090 0.36767 0.37204 0.37401 0.37712 0.37833 0.38252 0.38558 0.38933 0.39192 0.39915 0.40408 0.42110 0.42404 0.43721 0.44651 0.45171 0.46159 0.46977 0.47336 0.48292 0.49496 0.50296 0.51103 0.51626 0.52434 0.55086 0.55618 0.57793 0.58854 0.59412 0.59588 0.60962 0.62001 0.62387 0.63362 0.64900 0.65327 0.65999 0.67879 0.68509 0.69679 0.71147 0.71345 0.73293 0.75196 0.76647 0.78701 0.79572 0.81030 0.82037 0.83209 0.83655 0.86576 0.88231 0.90322 0.92395 0.93073 0.93890 0.95192 0.95233 0.96369 0.98119 0.99404 1.00417 1.00644 1.03312 1.04380 1.07213 1.09633 1.10222 1.12212 1.12553 1.14005 1.14477 1.17317 1.19488 1.20955 1.23898 1.24018 1.26615 1.30866 1.34312 1.41674 1.45800 1.46937 1.49048 1.52719 1.70246 5.88875 5.89970 5.91215 8.62760 22.26247 22.40057 22.44681 22.46850 22.50343 22.56010 22.56919 22.58169 22.60076 22.62911 22.67490 22.68774 22.69150 22.75307 22.77125 22.79392 31.46190 31.49880 31.58114 41.55308 217.49831 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 Cl O N N N C C 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 -0.079472 -0.254844 -0.516143 -0.037705 -0.397298 0.329896 0.240091 0.273764 -0.090834 -0.098540 -0.384406 -0.320934 -0.306634 -0.311356 -0.257889 -0.269648 -0.234579 -0.233436 0.246373 -0.327811 -0.552133 0.300800 0.217846 0.240246 0.267141 0.265498 0.228810 0.227569 0.233473 0.231618 0.303428 0.247416 0.269102 0.269879 0.280713 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 O N N N C C C C C C C C C C C C C C C C -0.079472 -0.254844 -0.215343 -0.037705 -0.093870 0.329896 0.240091 0.273764 -0.090834 -0.098540 -0.166560 -0.080688 -0.039493 -0.045858 -0.029079 -0.042079 -0.001106 -0.001818 0.246373 0.188707 -0.001541 0.00000 -1.06222038e+00 -8.24021707e-01 -3.86758645e-01 2.74210634e+02 -2.09086095e+01 2.97052563e+02 1.04975534e-01 5.18525741e+00 1.10108232e+02 -3.8141 -0.0014 -0.0009 0.0016 3.3995 5.7570 10.2640 31.4687 48.6659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5992 31.3843 48.6576 57.2432 69.1155 89.8765 106.9874 120.7226 167.9222 206.6590 232.5579 241.3749 276.9757 293.2921 320.1180 363.1683 398.0411 402.9057 432.2449 440.4891 472.7771 482.1895 503.6636 545.9124 552.2966 583.2347 586.7539 598.3772 613.5014 624.5034 645.4082 687.8175 694.9241 724.4838 747.7533 764.3203 768.7650 799.9013 837.2400 838.8301 866.1370 871.4393 879.5640 920.9704 953.6740 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