Gaussian 09 GINC-KIMIK2063 CBGUSER 000233860 EM64L-G09RevD.01 19-Dec-2017 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 269.64099999999985 0 1 AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5704.inp" -scrdir="/scratch/" chk=000233860.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233860 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 35 16 14 12 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 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 4 5 9 6 21 22 7 23 24 8 25 26 8 10 11 12 27 28 13 29 14 30 15 14 31 32 16 17 18 33 19 34 20 35 20 36 1.7263 1.2125 1.4996 1.502 1.4969 1.5362 1.1109 1.1114 1.5075 1.1187 1.1161 1.5013 1.1131 1.1075 1.4061 1.4038 1.4027 1.5318 1.1141 1.1127 1.396 1.0891 1.3961 1.0882 1.4911 1.399 1.0883 1.0882 1.4021 1.4064 1.3979 1.0968 1.3955 1.0941 1.3961 1.0897 1.3977 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 3 3 3 12 12 27 7 7 13 8 8 14 2 2 9 10 10 14 11 11 13 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 10 10 7 11 11 12 27 28 27 28 28 13 29 29 14 30 30 9 15 15 14 31 31 13 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 111.647 110.1933 110.2498 108.1374 108.5977 113.0605 109.718 110.0816 107.2079 113.7505 105.9089 112.6176 109.1461 108.7519 106.3275 111.4984 109.674 109.5336 108.5231 111.28 106.1785 122.1662 118.2859 119.5449 119.9707 120.215 119.8041 109.3166 113.8512 108.9646 108.5985 109.3784 106.638 120.3497 119.9945 119.6557 120.2754 119.9441 119.7805 119.7403 121.8462 118.3354 120.0337 119.9293 120.037 119.9922 119.9859 120.0218 121.9142 117.98 120.0924 120.1012 120.177 119.7142 120.3503 119.4217 120.2269 118.7137 120.5813 120.7046 118.4432 120.8039 120.7515 118.8968 118.8164 122.2867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 10 10 5 5 8 8 6 6 7 7 3 3 27 27 28 28 7 7 29 29 8 8 30 30 2 2 9 9 10 10 31 31 12 12 17 17 12 12 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 12 27 28 12 27 28 8 25 26 8 25 26 8 25 26 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 13 29 13 29 14 30 14 30 2 15 2 15 2 15 14 31 14 31 13 32 13 32 16 17 16 17 11 32 11 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 64.8156 -176.1838 -57.335 -172.3145 -53.3139 65.5349 -41.0578 -160.9265 83.2611 -163.8955 76.2358 -39.5766 170.2947 -68.0714 50.8074 -66.0203 55.6136 174.4924 -55.7681 64.4595 -179.3842 -174.0562 -53.8286 62.3278 68.1923 -171.5801 -55.4237 9.1687 -171.4583 127.1884 -53.4387 -117.2085 62.1645 25.3263 -155.8342 -95.5761 83.2634 147.9463 -33.2142 -1.7553 179.4004 178.8794 0.0351 -179.4111 0.7244 -0.0212 -179.8858 -178.8775 1.0111 -0.0361 179.8525 106.6434 -76.5103 -18.1101 158.7361 -134.125 42.7213 0.0081 -179.9305 179.8731 -0.0655 0.0229 179.9806 -179.8659 0.0918 -150.267 28.4008 32.9567 -148.3756 -0.0088 -179.9665 179.9297 -0.028 179.5318 0.5425 0.8917 -178.0977 179.9629 -0.4111 -1.3442 178.2818 0.0591 -179.7145 179.0532 -0.7205 0.8217 -179.6069 -178.8013 0.7701 179.5523 -0.5869 -0.6743 179.1864 -179.9932 0.146 0.4352 -179.4257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10546 LenP2D= 33895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00505 0.00603 0.00663 0.00782 0.01219 0.01312 0.01601 0.01700 0.02011 0.02038 0.02076 0.02081 0.02085 0.02094 0.02103 0.02118 0.02119 0.02120 0.02129 0.02131 0.02132 0.02139 0.02204 0.03260 0.03372 0.04476 0.04748 0.04862 0.05424 0.06031 0.06359 0.06623 0.08362 0.08971 0.09270 0.09820 0.10101 0.10161 0.11975 0.13574 0.15205 0.15893 0.15984 0.15999 0.16000 0.16000 0.16004 0.16043 0.16076 0.17384 0.20092 0.20558 0.21993 0.22001 0.22327 0.22703 0.23661 0.24067 0.24599 0.24650 0.25001 0.25046 0.27744 0.28183 0.29420 0.30662 0.31072 0.31594 0.31870 0.32060 0.32167 0.32292 0.32350 0.32445 0.32502 0.32704 0.32863 0.33281 0.34097 0.34346 0.34697 0.34853 0.34879 0.34938 0.35016 0.35024 0.35122 0.40376 0.40977 0.41504 0.41615 0.44527 0.44839 0.45349 0.45446 0.45761 0.46041 0.46152 0.46999 0.48980 0.89162 RFO step: Lambda=-5.32130753D-08. 1 2 3 0.00169520 0.00000186 0.00000000 0.00000112 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.44133 2.39528 2.81104 2.80662 2.80005 2.90665 2.08951 2.11514 2.87853 2.09144 2.12035 2.87737 2.09406 2.09198 2.68279 2.67783 2.67936 2.91570 2.10992 2.09573 2.66517 2.07401 2.66561 2.07389 2.83332 2.67430 2.07030 2.07058 2.68748 2.68959 2.66605 2.06851 2.65864 2.06907 2.66259 2.06664 2.66761 2.06655 1.94349 1.95629 1.94209 1.91228 1.89186 1.94203 1.92218 1.91995 1.87508 1.97247 1.89313 1.92864 1.91119 1.89943 1.85529 1.95091 1.89610 1.91574 1.90830 1.92397 1.86668 2.11844 2.07876 2.08564 2.09777 2.10558 2.07973 2.00130 1.96424 1.88319 1.84667 1.88193 1.88190 2.11197 2.08245 2.08876 2.11444 2.07853 2.09022 2.07075 2.10770 2.10294 2.08743 2.09639 2.09936 2.08716 2.09732 2.09869 2.14243 2.05930 2.08120 2.10215 2.07364 2.10624 2.10984 2.06551 2.10781 2.07349 2.10996 2.09971 2.06752 2.11404 2.10162 2.07647 2.07459 2.13212 1.15827 -3.02687 -0.96872 -2.93653 -0.83849 1.21966 -0.82822 -2.95090 1.30498 -3.02448 1.13602 -0.89128 3.02696 -1.14424 0.92988 -1.06707 1.04490 3.11903 -0.88827 1.21897 -3.02871 -2.96771 -0.86048 1.17503 1.25191 -2.92404 -0.88853 0.27324 -2.89708 2.38571 -0.78461 -1.87622 1.23664 0.35084 -2.80607 -1.74928 1.37700 2.48658 -0.67033 -0.04424 3.11244 3.12618 -0.00032 -3.11537 0.02942 -0.00196 -3.14035 -3.12433 0.01870 0.00211 -3.13805 2.22864 -0.97678 0.05323 3.13100 -1.95677 1.12100 0.00246 -3.13791 3.14083 0.00046 -0.00162 -3.14110 3.13853 -0.00095 -3.10428 0.06153 0.10250 -3.01487 -0.00066 3.13881 3.13970 -0.00400 -3.10942 0.08333 0.00766 -3.08278 3.11026 -0.02395 -0.00799 3.14099 -0.00067 -3.13525 3.08880 -0.04577 0.00128 -3.13681 3.13531 -0.00278 3.13836 -0.00632 -0.01021 3.12830 -3.13866 0.00600 -0.00055 -3.13907 0.00003 0.00011 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00000 0.00004 0.00010 0.00008 0.00013 0.00018 -0.00002 0.00003 0.00008 0.00026 0.00028 0.00014 0.00017 0.00020 0.00022 -0.00023 -0.00015 -0.00029 -0.00021 -0.00033 -0.00025 0.00009 0.00001 0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00005 -0.00007 0.00003 0.00001 -0.00008 -0.00022 -0.00004 -0.00018 -0.00010 -0.00024 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00164 0.00141 0.00178 0.00155 0.00003 0.00002 0.00001 0.00000 -0.00036 -0.00031 -0.00013 -0.00008 0.00012 0.00014 -0.00010 -0.00009 0.00019 0.00024 0.00013 0.00018 0.00026 0.00015 0.00024 0.00013 0.00003 -0.00003 -0.00002 -0.00008 -0.00026 -0.00019 -0.00015 -0.00008 0.00004 0.00016 -0.00003 -0.00006 -0.00012 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00001 -0.00005 0.00009 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00013 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0.00000 -0.00015 0.00002 -0.00012 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00211 0.00191 0.00226 0.00205 0.00003 0.00001 0.00000 -0.00002 -0.00044 -0.00061 -0.00023 -0.00041 0.00018 0.00013 -0.00002 -0.00007 0.00026 0.00022 0.00041 0.00037 0.00023 0.00016 0.00028 0.00021 0.00001 -0.00004 0.00005 0.00000 -0.00025 -0.00020 -0.00018 -0.00014 3.44137 2.39545 2.81101 2.80656 2.79993 2.90668 2.08948 2.11515 2.87856 2.09139 2.12033 2.87741 2.09406 2.09197 2.68281 2.67784 2.67935 2.91572 2.10988 2.09572 2.66518 2.07402 2.66560 2.07391 2.83331 2.67432 2.07030 2.07058 2.68757 2.68960 2.66600 2.06860 2.65865 2.06906 2.66260 2.06666 2.66763 2.06656 1.94336 1.95625 1.94227 1.91228 1.89188 1.94195 1.92221 1.92001 1.87504 1.97231 1.89319 1.92861 1.91120 1.89951 1.85535 1.95089 1.89610 1.91575 1.90835 1.92390 1.86670 2.11846 2.07875 2.08563 2.09778 2.10560 2.07971 2.00153 1.96427 1.88309 1.84660 1.88172 1.88199 2.11199 2.08242 2.08877 2.11448 2.07848 2.09023 2.07062 2.10759 2.10318 2.08741 2.09640 2.09937 2.08715 2.09731 2.09872 2.14244 2.05927 2.08123 2.10213 2.07329 2.10662 2.10978 2.06562 2.10776 2.07351 2.10992 2.09973 2.06757 2.11405 2.10156 2.07648 2.07460 2.13210 1.15862 -3.02647 -0.96840 -2.93608 -0.83799 1.22009 -0.82878 -2.95141 1.30438 -3.02503 1.13553 -0.89187 3.02681 -1.14429 0.92991 -1.06729 1.04480 3.11900 -0.88806 1.21922 -3.02842 -2.96756 -0.86027 1.17527 1.25205 -2.92385 -0.88830 0.27361 -2.89664 2.38606 -0.78419 -1.87576 1.23718 0.35041 -2.80643 -1.74973 1.37661 2.48611 -0.67074 -0.04411 3.11251 3.12625 -0.00032 -3.11543 0.02935 -0.00194 -3.14035 -3.12439 0.01865 0.00211 -3.13804 2.22878 -0.97678 0.05323 3.13086 -1.95675 1.12088 0.00242 -3.13792 3.14082 0.00048 -0.00164 -3.14109 3.13850 -0.00096 -3.10217 0.06344 0.10475 -3.01282 -0.00063 3.13882 3.13971 -0.00402 -3.10986 0.08272 0.00743 -3.08318 3.11044 -0.02382 -0.00801 3.14092 -0.00041 -3.13503 3.08922 -0.04540 0.00151 -3.13665 3.13559 -0.00256 3.13837 -0.00635 -0.01016 3.12831 -3.13892 0.00580 -0.00073 -3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000012 0.007338 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137620e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 4 5 9 6 21 22 7 23 24 8 25 26 8 10 11 12 27 28 13 29 14 30 15 14 31 32 16 17 18 33 19 34 20 35 20 36 1.8211 1.2675 1.4875 1.4852 1.4817 1.5381 1.1057 1.1193 1.5233 1.1067 1.122 1.5226 1.1081 1.107 1.4197 1.417 1.4179 1.5429 1.1165 1.109 1.4103 1.0975 1.4106 1.0975 1.4993 1.4152 1.0956 1.0957 1.4222 1.4233 1.4108 1.0946 1.4069 1.0949 1.409 1.0936 1.4116 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 3 3 3 12 12 27 7 7 13 8 8 14 2 2 9 10 10 14 11 11 13 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 10 10 7 11 11 12 27 28 27 28 28 13 29 29 14 30 30 9 15 15 14 31 31 13 32 32 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 111.3536 112.0872 111.2734 109.5657 108.3955 111.27 110.1326 110.0052 107.4341 113.0141 108.4686 110.503 109.5033 108.8296 106.3004 111.7788 108.6386 109.7636 109.3373 110.2352 106.9527 121.3777 119.104 119.4981 120.1936 120.6411 119.1596 114.6659 112.5424 107.8988 105.8064 107.8264 107.825 121.007 119.3157 119.6771 121.1487 119.0908 119.7605 118.645 120.7625 120.4898 119.6007 120.1145 120.2847 119.5857 120.1678 120.2463 122.7525 117.9891 119.2441 120.4445 118.811 120.6787 120.8849 118.3448 120.7688 118.8022 120.8918 120.3047 118.4603 121.1254 120.414 118.9727 118.8655 122.1615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 23 23 24 24 4 4 25 25 26 26 5 5 10 10 5 5 8 8 6 6 7 7 3 3 27 27 28 28 7 7 29 29 8 8 30 30 2 2 9 9 10 10 31 31 12 12 17 17 12 12 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 21 22 6 21 22 7 23 24 7 23 24 12 27 28 12 27 28 8 25 26 8 25 26 8 25 26 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 13 29 13 29 14 30 14 30 2 15 2 15 2 15 14 31 14 31 13 32 13 32 16 17 16 17 11 32 11 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 66.3643 -173.4268 -55.5037 -168.2508 -48.0419 69.8812 -47.4533 -169.074 74.7699 -173.2899 65.0894 -51.0667 173.4322 -65.5604 53.2785 -61.1389 59.8685 178.7074 -50.894 69.8416 -173.5321 -170.0375 -49.3019 67.3244 71.7291 -167.5353 -50.909 15.6554 -165.9904 136.6913 -44.9546 -107.4997 70.8545 20.1017 -160.7758 -100.2263 78.8962 142.4703 -38.4072 -2.535 178.3296 179.1172 -0.0183 -178.4977 1.6859 -0.1121 -179.9285 -179.0108 1.0713 0.1206 -179.7972 127.6916 -55.9652 3.05 179.3932 -112.1145 64.2286 0.1407 -179.7892 179.9564 0.0265 -0.0927 -179.9717 179.8246 -0.0543 -177.8624 3.5256 5.8725 -172.7395 -0.038 179.8408 179.8918 -0.2294 -178.1567 4.7744 0.4386 -176.6302 178.2045 -1.3725 -0.4577 179.9653 -0.0384 -179.6363 176.9753 -2.6227 0.0736 -179.7257 179.6403 -0.159 179.8145 -0.3618 -0.5851 179.2386 -179.8322 0.344 -0.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 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AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833089 0.000000 7.120253 3.542466 0.000000 8.231189 4.792419 1.487537 0.000000 7.561778 3.690432 1.485197 2.455093 0.000000 8.430004 6.009473 2.472060 1.538133 2.979166 0.000000 8.160466 5.192789 2.508994 2.852195 1.523251 2.551112 0.000000 8.583470 6.147461 2.868815 2.534199 2.566652 1.522637 1.419671 0.000000 7.072996 2.421218 1.481723 2.462893 2.449119 3.799281 3.817446 4.321516 0.000000 8.663788 5.904655 3.806260 4.256817 2.535371 3.848628 1.417048 2.450435 4.979209 0.000000 9.439524 7.504199 4.281591 3.840361 3.856742 2.555255 2.446901 1.417857 5.739031 2.808264 0.000000 6.129145 1.267530 2.546426 3.861984 3.017871 4.997490 4.468385 5.259374 1.542923 5.361542 6.633047 0.000000 9.511189 7.307175 4.960963 5.144256 3.843097 4.365277 2.460926 2.842743 6.249404 1.410348 2.442056 6.714560 0.000000 9.876621 8.012859 5.152714 4.976486 4.362000 3.857856 2.839408 2.463552 6.569731 2.442043 1.410578 7.264569 1.415181 0.000000 4.631336 2.408047 3.173828 4.528355 3.687686 5.361820 4.891789 5.600260 2.641232 5.707983 6.878638 1.499327 6.966349 7.480610 0.000000 4.102618 3.705352 3.078348 4.222034 3.823675 4.746325 4.701418 5.110421 3.057233 5.620930 6.289761 2.564696 6.710494 7.003560 1.422154 0.000000 4.097230 2.821492 4.544335 5.935231 4.842405 6.742098 6.026228 6.860269 3.919917 6.636363 8.083055 2.505317 7.893541 8.546577 1.423270 2.454771 0.000000 2.790576 4.866850 4.395418 5.447583 5.036373 5.732729 5.705798 6.037521 4.465528 6.480060 7.051637 3.850569 7.432980 7.691074 2.458905 1.410815 2.832461 0.000000 2.791251 4.228340 5.527590 6.867845 5.851342 7.477895 6.844379 7.583842 5.097775 7.382813 8.697434 3.810972 8.521958 9.125939 2.461862 2.840432 1.406894 2.468898 0.000000 1.821075 5.049164 5.440714 6.637362 5.908615 7.021384 6.684185 7.204284 5.289929 7.294446 8.217640 4.308315 8.295718 8.720213 2.810267 2.427145 2.421769 1.408982 1.411641 0.000000 8.190947 5.025064 2.115064 1.105719 3.398407 2.181567 3.913543 3.483835 2.605593 5.327902 4.703634 4.044182 6.193967 5.933911 4.634279 4.236318 6.046703 5.413016 6.929237 6.636459 0.000000 9.205024 4.981088 2.161840 1.119284 2.700591 2.190112 3.093947 2.890170 2.827348 4.374746 4.091550 4.283643 5.248963 5.132621 5.220359 5.141051 6.579612 6.434208 7.637923 7.550468 1.793603 0.000000 6.840127 3.265701 2.114735 3.395515 1.106742 3.876371 2.161215 3.365224 2.724046 2.731278 4.541687 2.676813 4.101199 4.843239 3.107510 3.419696 4.059966 4.525503 5.029553 5.201262 4.213827 3.752087 0.000000 8.454742 3.605184 2.152245 2.848610 1.122041 3.604949 2.163918 3.203038 2.650144 2.902944 4.411810 3.272832 4.206268 4.822349 4.283290 4.682778 5.348398 5.965502 6.502949 6.742156 3.779642 2.644437 1.783519 0.000000 7.712184 6.246903 2.786931 2.164088 3.504917 1.108129 3.135774 2.159580 4.063796 4.373915 2.985581 5.105835 4.837489 4.272541 5.171194 4.293864 6.523824 5.084734 7.079467 6.440614 2.434052 3.088992 4.190251 4.332949 0.000000 9.422021 6.914367 3.429724 2.177819 3.926042 1.107027 3.386443 2.170241 4.625465 4.566461 2.736491 5.945646 4.864409 4.114432 6.390306 5.765468 7.788682 6.729232 8.535390 8.049825 2.566571 2.465456 4.897582 4.369921 1.780124 0.000000 8.082900 2.455665 2.170389 2.807776 2.746217 4.259791 4.131398 4.706177 1.116521 5.207514 6.098791 2.136754 6.494035 6.874020 3.521331 4.136231 4.639285 5.542191 5.927901 6.277224 3.021053 2.717107 3.148659 2.465057 4.752728 4.940646 0.000000 7.033742 3.071921 2.106056 2.635823 3.394981 3.989520 4.607558 4.840458 1.109011 5.872029 6.234612 2.158282 7.063888 7.218964 2.929863 3.097321 4.205191 4.419073 5.259163 5.318514 2.292646 3.124892 3.718497 3.669895 4.084172 4.700729 1.798499 0.000000 8.592384 5.545373 4.154417 4.869697 2.721341 4.725178 2.176127 3.442144 5.087251 1.097520 3.905783 5.201335 2.174024 3.436168 5.575655 5.722465 6.323130 6.575010 7.106644 7.202224 5.925037 4.934931 2.567342 2.897234 5.234486 5.509579 5.239476 6.085418 0.000000 9.944538 8.303573 4.909056 4.205966 4.737628 2.750035 3.438145 2.174350 6.354070 3.905713 1.097456 7.363240 3.436720 2.175078 7.572589 6.852085 8.827848 7.552111 9.390914 8.798583 4.891991 4.478470 5.481553 5.295263 3.032540 2.555829 6.736525 6.696050 5.003231 0.000000 10.057273 7.977467 5.933306 6.203681 4.711970 5.460799 3.451287 3.938283 7.153506 2.177105 3.437749 7.486251 1.095556 2.183281 7.706083 7.521348 8.508905 8.169318 9.091668 8.919840 7.264323 6.265239 4.817127 4.983628 5.910517 5.940971 7.358921 8.022686 2.503423 4.345632 0.000000 10.668743 9.104795 6.218006 5.955137 5.457654 4.732324 3.935097 3.453941 7.647875 3.437547 2.178004 8.351410 2.182991 1.095703 8.522655 7.984705 9.567983 8.586457 10.083492 9.616096 6.867213 6.090603 5.918602 5.893659 5.077649 4.827487 7.949600 8.265355 4.344499 2.505963 2.519596 0.000000 4.972926 4.035625 2.346464 3.272304 3.323700 3.714716 4.058721 4.241748 2.675690 5.149639 5.435882 2.778783 6.170023 6.292869 2.172810 1.094608 3.440366 2.182758 3.933988 3.427060 3.266868 4.274186 3.227578 4.244968 3.231398 4.704280 3.787021 2.641912 5.440753 5.916725 7.076171 7.267903 0.000000 4.971424 2.459513 5.024385 6.432839 5.176294 7.371002 6.468050 7.429276 4.205496 6.994313 8.682223 2.671297 8.312967 9.079892 2.168929 3.437779 1.094907 3.927123 2.180425 3.424696 6.585827 6.927044 4.368160 5.473253 7.284634 8.400192 4.692292 4.588305 6.545406 9.486299 8.869907 10.121797 4.330195 0.000000 2.916100 5.843038 4.820476 5.658320 5.523686 5.698497 5.958855 6.065404 5.113405 6.750500 6.937580 4.744868 7.542578 7.628045 3.454992 2.184194 3.925938 1.093620 3.454316 2.176304 5.567761 6.721784 5.136852 6.535526 4.883900 6.622191 6.223562 4.969860 6.987884 7.309043 8.300082 8.440578 2.531162 5.020673 0.000000 2.918098 4.889279 6.560297 7.926595 6.795527 8.550260 7.793496 8.599098 6.065244 8.228100 9.688224 4.687596 9.359717 10.039618 3.458335 3.933903 2.183078 3.454644 1.093571 2.179825 7.996649 8.661687 5.908905 7.386069 8.161658 9.614469 6.820073 6.244304 7.857226 10.410093 9.852184 10.981537 5.027441 2.532309 4.349112 0.000000 0.4682551 0.1516983 0.1335699 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10661 LenP2D= 34156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1245.95040664594 -1246.00402595376 -0.053619307813 -1246.19637652519 -0.192350571439 -1244.10497397929 2.091402545908 -1246.02008897617 -1.915114996886 -1246.26837374557 -0.248284769400 -1246.27948368357 -0.011109938000 -1246.28047816490 -0.000994481331 -1246.28061419933 -0.000136034427 -1246.28061835715 -0.000004157820 -1246.28091333748 -0.000294980333 -1246.28091748159 -0.000004144111 -1246.28091585112 0.000001630478 -1246.28091808610 -0.000002234983 -1246.28091810106 -0.000000014961 -1246.28091810296 -0.000000001899 -1246.28091810310 -0.000000000136 -1246.28091810310 -0.000000000006 -1246.28091810 18 1.241818396642e+03 -5.978044102806e+03 1.961981372098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47365019e-01 8.00015771e-01 4.55248879e-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 17 8 7 6 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 1 1 -0.030648393 0.020016209 -0.025835986 -0.003316845 -0.078470972 0.007951972 0.006625998 -0.001687073 0.017717875 -0.004839980 0.005785116 -0.008151166 -0.015297546 0.000304725 -0.006321506 -0.005160177 0.010260381 0.003687656 -0.004123792 -0.001033304 0.000803405 -0.001350908 0.004129094 0.002678119 0.000246479 0.010915227 -0.002689458 -0.000834195 -0.004085755 -0.000311920 0.002773368 0.002059652 -0.000879094 0.001125104 0.064482246 0.001004239 0.004616643 -0.008641035 -0.004823015 0.009789125 0.004004944 -0.004461087 0.007114792 -0.005545528 0.003707951 0.008556396 0.012525103 0.000087185 -0.003742074 -0.009584017 0.002391315 0.005305536 0.004362837 -0.000910123 -0.003981986 -0.006371218 0.002127407 0.013290707 -0.008659405 0.011239820 0.000317497 -0.003266109 -0.001592775 0.001345699 -0.003587674 0.001781691 0.005295662 0.000130689 0.005096240 -0.001976984 0.001221595 0.002907496 -0.001354870 -0.001138842 0.003832069 0.001216515 -0.000984704 -0.000378074 0.002776072 -0.002883184 -0.002341970 0.002443249 -0.001091174 -0.004269723 -0.002502337 -0.004915514 0.000015326 0.001339317 0.005639110 0.001116128 0.002785583 -0.003523576 -0.002465046 0.004728768 0.001034653 -0.002126530 -0.000176848 -0.002920680 0.001274995 0.000739362 -0.000472091 0.000684408 -0.000200214 0.002337065 -0.001904459 -0.002924722 -0.000346791 -0.000643367 0.078470972 0.011783080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.29607042387 -1246.29609900818 -0.000028584308 -1246.29609903293 -0.000000024754 -1246.29609910389 -0.000000070953 -1246.29609914371 -0.000000039825 -1246.29609914540 -0.000000001688 -1246.29609914549 -0.000000000094 -1246.29609914547 0.000000000020 -1246.29609914546 0.000000000007 -1246.29609915 9 1.240978703587e+03 -5.972093210679e+03 1.959451370415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O 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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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22402 0.97465 1.01031 1.08914 0.92814 1.79654 1.80041 1.79052 0.22792 0.22755 0.22845 0.84295 0.89289 0.76556 0.84740 0.91721 0.73732 1.13255 0.85913 0.97719 0.86768 1.17299 1.03697 1.15105 0.39504 0.24263 0.37486 1.15941 0.83084 0.82917 0.77186 0.94674 0.98927 1.06867 0.13868 0.13169 0.25665 1.17434 0.81420 0.73053 0.63586 0.86875 0.87594 0.88292 0.11805 0.14279 0.12857 1.17429 0.81409 0.72697 0.70023 0.89204 0.84520 0.91324 0.12103 0.11670 0.18040 1.17424 0.81413 0.72243 0.65917 0.90850 0.89393 0.88150 0.17337 0.17355 0.13757 1.17437 0.81385 0.75300 0.42415 0.85267 0.90360 0.83390 0.01263 -0.11737 0.07568 1.17438 0.81386 0.75229 0.42431 0.86623 0.88696 0.83052 -0.00438 -0.09667 0.08508 1.17431 0.81407 0.73041 0.67107 0.84104 0.93655 0.87015 0.08296 0.20334 0.14751 1.17437 0.81405 0.75067 0.55047 0.87109 0.91320 0.83336 0.13234 0.19382 0.14538 1.17438 0.81403 0.75149 0.54871 0.86765 0.91384 0.83349 0.13310 0.19883 0.15403 1.17465 0.81372 0.79129 0.38257 0.81453 0.81765 0.81744 0.10580 0.08641 0.11148 1.17441 0.81415 0.75424 0.52771 0.86296 0.90498 0.83809 0.09315 0.08135 0.19643 1.17441 0.81415 0.75449 0.52730 0.87692 0.89444 0.83414 0.18351 0.00978 0.17533 1.17436 0.81388 0.75228 0.46758 0.86658 0.88439 0.85571 0.00942 -0.14004 0.03331 1.17441 0.81391 0.75731 0.58431 0.89100 0.87532 0.83575 0.16901 0.11960 0.08863 1.17441 0.81400 0.75667 0.55637 0.85134 0.90719 0.84239 0.10629 0.20502 0.13558 1.17437 0.81406 0.75179 0.52834 0.85295 0.90464 0.86302 0.02135 0.18034 0.13400 1.17437 0.81407 0.75193 0.53747 0.89286 0.87117 0.85589 0.19271 0.03031 0.09921 1.17455 0.81394 0.75580 0.64669 0.84602 0.89810 0.77491 0.07258 0.04177 0.08012 0.51693 0.26579 0.51107 0.28628 0.51434 0.23976 0.50759 0.27920 0.51020 0.26043 0.51144 0.27378 0.50692 0.26383 0.50988 0.25843 0.51622 0.24951 0.51648 0.25128 0.51613 0.25537 0.51619 0.25612 0.50622 0.19765 0.50874 0.20814 0.51115 0.23123 0.51104 0.22857 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 Cl O N C 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 H H -0.044819 -0.210093 -0.122980 -0.371939 -0.484198 -0.538396 0.273511 0.267409 -0.471419 -0.378756 -0.389561 0.084452 -0.247478 -0.244470 0.282524 -0.309275 -0.349259 -0.224857 -0.220004 -0.104478 0.217288 0.202653 0.245898 0.213210 0.229362 0.214785 0.229251 0.231692 0.234270 0.232235 0.228503 0.227683 0.296130 0.283117 0.257616 0.260391 0.00000 8.10366976e-01 7.87236689e-01 2.25177814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0597 2.0010 0.5723 2.9281 -124.6868 -121.2011 -127.4403 3.2684 -1.3807 9.9073 -0.2441 3.2416 -2.9975 3.2684 -1.3807 9.9073 106.2684 -37.6109 93.9004 47.2667 -31.3438 10.0686 60.5080 -7.1187 7.8050 -11.0659 -7657.9466 -1110.1935 -2142.9776 325.5704 -660.4431 54.7559 214.4158 -480.5451 227.7103 -1419.7853 -1662.7274 -553.5316 151.5322 -128.1394 -11.8151 0 -1246.2960991 4.779E-9 2.125E-5 -0.1814683,2.4100631,-2.2285948,2.4299848,-1.0265443,7.3658199 C01 [X(C17H16Cl1N1O1)] 0.810367 0.7872367 0.2251778 @ -0.000014339 0.000005028 -0.000024293 -0.000014242 -0.000097131 0.000038588 0.000008696 -0.000012762 0.000015071 -0.000010779 -0.000015112 -0.000003069 -0.000011613 0.000006996 0.000021269 -0.000001934 0.000014718 -0.000008528 0.000003602 0.000010354 0.000001804 0.000004198 -0.000000044 -0.000003135 0.000030596 -0.000005535 0.000005362 0.000001208 0.000001047 -0.000002489 -0.000001925 -0.000009502 -0.000004431 0.000018594 0.000130233 -0.000053084 0.000000520 -0.000006609 0.000001033 0.000001234 0.000002026 -0.000001078 -0.000014044 -0.000032143 0.000021123 -0.000016292 0.000044666 -0.000072133 0.000005074 -0.000006801 0.000022920 -0.000002586 -0.000014063 0.000005217 -0.000004014 0.000002954 -0.000003190 0.000018064 -0.000017927 0.000028143 -0.000001193 -0.000004939 -0.000000944 -0.000004514 -0.000000072 0.000002393 0.000006385 0.000002481 0.000004419 0.000000323 0.000002907 0.000000136 0.000000167 0.000004183 -0.000003469 -0.000001377 -0.000005416 -0.000002626 -0.000006683 0.000004063 -0.000012547 -0.000002947 0.000009480 -0.000007157 -0.000001093 -0.000001369 0.000004197 -0.000000810 0.000002052 -0.000000557 -0.000000322 -0.000001731 0.000002713 -0.000000480 -0.000000670 0.000000754 0.000014116 -0.000009782 0.000034274 -0.000002362 -0.000000441 -0.000004672 0.000003650 -0.000003445 -0.000004697 -0.000002877 0.000002305 0.000002683 269.64099999999985 AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000233860 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6412.inp" -scrdir="/scratch/" chk=000233860-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233860 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 35 16 14 12 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 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 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 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 (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| 0.000474 0.000090 0.086932 0.028156 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.391155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.3670435868 240 556 240 75 75 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 36 36 36 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 0 269.64099999999985 AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833089 0.000000 7.120254 3.542466 0.000000 8.231189 4.792418 1.487537 0.000000 7.561778 3.690432 1.485196 2.455093 0.000000 8.430005 6.009473 2.472061 1.538133 2.979166 0.000000 8.160467 5.192789 2.508994 2.852195 1.523251 2.551112 0.000000 8.583470 6.147460 2.868814 2.534199 2.566652 1.522637 1.419671 0.000000 7.072997 2.421218 1.481722 2.462892 2.449119 3.799281 3.817446 4.321515 0.000000 8.663788 5.904655 3.806260 4.256817 2.535372 3.848627 1.417047 2.450435 4.979209 0.000000 9.439524 7.504199 4.281591 3.840362 3.856742 2.555255 2.446901 1.417857 5.739031 2.808264 0.000000 6.129146 1.267529 2.546426 3.861984 3.017871 4.997491 4.468385 5.259374 1.542924 5.361543 6.633047 0.000000 9.511189 7.307174 4.960962 5.144256 3.843097 4.365277 2.460926 2.842743 6.249403 1.410347 2.442055 6.714560 0.000000 9.876621 8.012859 5.152714 4.976486 4.362000 3.857856 2.839407 2.463552 6.569731 2.442042 1.410578 7.264569 1.415180 0.000000 4.631336 2.408046 3.173828 4.528355 3.687686 5.361821 4.891789 5.600260 2.641232 5.707983 6.878638 1.499327 6.966348 7.480610 0.000000 4.102619 3.705352 3.078348 4.222033 3.823675 4.746325 4.701419 5.110421 3.057233 5.620930 6.289761 2.564697 6.710493 7.003560 1.422154 0.000000 4.097230 2.821491 4.544335 5.935231 4.842406 6.742098 6.026228 6.860269 3.919917 6.636363 8.083055 2.505317 7.893541 8.546577 1.423269 2.454772 0.000000 2.790577 4.866849 4.395418 5.447582 5.036373 5.732729 5.705798 6.037520 4.465528 6.480060 7.051636 3.850569 7.432979 7.691074 2.458904 1.410814 2.832462 0.000000 2.791251 4.228339 5.527590 6.867844 5.851342 7.477895 6.844379 7.583841 5.097776 7.382813 8.697434 3.810972 8.521957 9.125939 2.461861 2.840432 1.406894 2.468898 0.000000 1.821075 5.049163 5.440714 6.637362 5.908615 7.021385 6.684185 7.204284 5.289929 7.294446 8.217640 4.308315 8.295718 8.720214 2.810266 2.427145 2.421769 1.408983 1.411640 0.000000 8.190948 5.025064 2.115064 1.105719 3.398407 2.181568 3.913543 3.483835 2.605592 5.327902 4.703634 4.044182 6.193967 5.933911 4.634279 4.236317 6.046703 5.413015 6.929237 6.636459 0.000000 9.205024 4.981087 2.161839 1.119284 2.700590 2.190112 3.093947 2.890170 2.827347 4.374746 4.091550 4.283643 5.248963 5.132621 5.220358 5.141050 6.579612 6.434207 7.637922 7.550467 1.793603 0.000000 6.840127 3.265701 2.114735 3.395515 1.106743 3.876372 2.161215 3.365224 2.724046 2.731278 4.541687 2.676813 4.101199 4.843239 3.107510 3.419696 4.059967 4.525503 5.029554 5.201262 4.213828 3.752087 0.000000 8.454743 3.605184 2.152244 2.848610 1.122042 3.604949 2.163918 3.203038 2.650145 2.902945 4.411810 3.272832 4.206268 4.822349 4.283291 4.682779 5.348399 5.965502 6.502949 6.742156 3.779642 2.644437 1.783520 0.000000 7.712185 6.246903 2.786931 2.164088 3.504917 1.108129 3.135774 2.159580 4.063796 4.373914 2.985581 5.105835 4.837488 4.272541 5.171194 4.293863 6.523824 5.084733 7.079466 6.440614 2.434053 3.088992 4.190251 4.332949 0.000000 9.422021 6.914366 3.429724 2.177819 3.926041 1.107026 3.386444 2.170242 4.625464 4.566462 2.736492 5.945646 4.864409 4.114433 6.390306 5.765468 7.788681 6.729231 8.535390 8.049825 2.566571 2.465456 4.897582 4.369921 1.780124 0.000000 8.082900 2.455664 2.170388 2.807776 2.746217 4.259791 4.131397 4.706177 1.116521 5.207514 6.098791 2.136754 6.494035 6.874019 3.521331 4.136231 4.639285 5.542191 5.927901 6.277224 3.021053 2.717107 3.148659 2.465057 4.752728 4.940646 0.000000 7.033742 3.071922 2.106056 2.635823 3.394982 3.989521 4.607558 4.840459 1.109012 5.872029 6.234612 2.158283 7.063888 7.218964 2.929864 3.097321 4.205191 4.419072 5.259163 5.318514 2.292646 3.124892 3.718498 3.669896 4.084172 4.700729 1.798499 0.000000 8.592384 5.545373 4.154417 4.869698 2.721342 4.725178 2.176128 3.442145 5.087251 1.097521 3.905783 5.201335 2.174024 3.436168 5.575655 5.722465 6.323130 6.575009 7.106644 7.202224 5.925037 4.934931 2.567342 2.897234 5.234486 5.509580 5.239476 6.085419 0.000000 9.944539 8.303573 4.909056 4.205967 4.737628 2.750035 3.438145 2.174351 6.354070 3.905713 1.097456 7.363240 3.436719 2.175078 7.572590 6.852085 8.827848 7.552111 9.390914 8.798584 4.891992 4.478471 5.481553 5.295263 3.032541 2.555830 6.736525 6.696050 5.003231 0.000000 10.057273 7.977467 5.933305 6.203681 4.711970 5.460798 3.451287 3.938282 7.153505 2.177105 3.437748 7.486251 1.095557 2.183280 7.706083 7.521348 8.508904 8.169317 9.091668 8.919840 7.264324 6.265239 4.817126 4.983628 5.910517 5.940971 7.358921 8.022687 2.503422 4.345632 0.000000 10.668744 9.104796 6.218007 5.955138 5.457655 4.732324 3.935097 3.453942 7.647876 3.437547 2.178005 8.351411 2.182992 1.095704 8.522655 7.984706 9.567984 8.586457 10.083493 9.616097 6.867213 6.090604 5.918603 5.893659 5.077650 4.827488 7.949600 8.265356 4.344500 2.505962 2.519596 0.000000 4.972927 4.035624 2.346464 3.272303 3.323700 3.714717 4.058721 4.241747 2.675689 5.149638 5.435882 2.778783 6.170022 6.292869 2.172810 1.094608 3.440366 2.182757 3.933988 3.427060 3.266868 4.274185 3.227578 4.244968 3.231398 4.704280 3.787021 2.641912 5.440753 5.916725 7.076170 7.267904 0.000000 4.971424 2.459513 5.024385 6.432838 5.176294 7.371003 6.468050 7.429275 4.205497 6.994313 8.682223 2.671297 8.312966 9.079892 2.168929 3.437779 1.094906 3.927123 2.180425 3.424695 6.585827 6.927043 4.368160 5.473253 7.284634 8.400192 4.692292 4.588305 6.545406 9.486299 8.869906 10.121798 4.330195 0.000000 2.916100 5.843038 4.820477 5.658319 5.523686 5.698497 5.958855 6.065403 5.113405 6.750500 6.937580 4.744868 7.542577 7.628045 3.454992 2.184194 3.925939 1.093620 3.454316 2.176304 5.567761 6.721783 5.136852 6.535527 4.883900 6.622191 6.223562 4.969861 6.987884 7.309043 8.300082 8.440578 2.531162 5.020674 0.000000 2.918098 4.889279 6.560297 7.926595 6.795527 8.550260 7.793495 8.599098 6.065244 8.228100 9.688224 4.687595 9.359716 10.039618 3.458335 3.933903 2.183078 3.454645 1.093571 2.179824 7.996648 8.661686 5.908905 7.386069 8.161658 9.614469 6.820072 6.244303 7.857225 10.410093 9.852184 10.981537 5.027441 2.532309 4.349111 0.000000 C17H16ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:14,13,11,10,16,17,18,19,6,4,5,9,8,15,7,20,12,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:36ClO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s7;s8;s2s9;s10;s11s13;s12;s15;s15;s16;s17;s1s18s19;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4682551 0.1516983 0.1335699 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= 12246 NPrTT= 61892 LenC2= 10661 LenP2D= 34156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1245.97980860895 -1245.32527142159 0.654537187358 -1245.95476986834 -0.629498446746 -1246.27125047165 -0.316480603314 -1246.27896102183 -0.007710550177 -1246.29471188124 -0.015750859409 -1246.29576767746 -0.001055796227 -1246.29598334543 -0.000215667962 -1246.29603827080 -0.000054925375 -1246.29605922480 -0.000020953999 -1246.29606478615 -0.000005561354 -1246.29609518128 -0.000030395131 -1246.29609911718 -0.000003935894 -1246.29609811798 0.000000999200 -1246.29609934412 -0.000001226146 -1246.29609937429 -0.000000030169 -1246.29609937641 -0.000000002112 -1246.29609937669 -0.000000000286 -1246.29609937668 0.000000000011 -1246.29609937670 -0.000000000018 -1246.29609938 20 1.240978692370e+03 -5.972092911583e+03 1.959451076250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.06D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.06D+02 1.46D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.28D-01 9.70D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.72D-04 3.50D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 5.62D-08 2.88D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.10D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.07D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.616 -6.700 195.663 -12.162 -13.047 171.586 361.806 -23.516 388.845 -35.231 -63.652 353.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4167.800S 2017-12-19T02:53:55.000+01:00 -100.71240 -18.76273 -14.00958 -9.99777 -9.98238 -9.93799 -9.93325 -9.93236 -9.93177 -9.93128 -9.93067 -9.92752 -9.92672 -9.91624 -9.91577 -9.90728 -9.90580 -9.90551 -9.90504 -9.90447 -9.19141 -7.01710 -7.00363 -7.00299 -0.95741 -0.86164 -0.82082 -0.78103 -0.77295 -0.72038 -0.70345 -0.69958 -0.69207 -0.66615 -0.64984 -0.59709 -0.57346 -0.57102 -0.56090 -0.54446 -0.51208 -0.49865 -0.46527 -0.46420 -0.44150 -0.43898 -0.43275 -0.42129 -0.40850 -0.40512 -0.39935 -0.39773 -0.39304 -0.37511 -0.37261 -0.36876 -0.36542 -0.35688 -0.34929 -0.34194 -0.33696 -0.33184 -0.32763 -0.32071 -0.30705 -0.29447 -0.29360 -0.28870 -0.27703 -0.24982 -0.23339 -0.22309 -0.21581 -0.21135 -0.18272 -0.10681 -0.05868 -0.04027 -0.03429 -0.02248 -0.02106 0.06859 0.08360 0.08750 0.09032 0.09635 0.09818 0.10193 0.10626 0.11592 0.13069 0.13485 0.13851 0.14059 0.14412 0.14660 0.14902 0.15750 0.16255 0.16535 0.16941 0.17721 0.18887 0.19572 0.20118 0.20153 0.20655 0.21419 0.22664 0.23262 0.24618 0.25196 0.25681 0.26437 0.27078 0.27456 0.28719 0.28976 0.29932 0.30972 0.31220 0.31630 0.32066 0.32799 0.33346 0.33652 0.34193 0.34676 0.34760 0.35638 0.35795 0.37026 0.37328 0.37514 0.37874 0.38576 0.39215 0.39612 0.40019 0.40665 0.41032 0.41589 0.42199 0.42254 0.42692 0.43657 0.44304 0.45350 0.46079 0.46809 0.47618 0.49170 0.50450 0.51302 0.52132 0.53543 0.55404 0.57158 0.57420 0.58452 0.59984 0.60462 0.61814 0.62758 0.63286 0.65187 0.66589 0.67520 0.67968 0.70677 0.72427 0.72762 0.73317 0.76271 0.76732 0.78393 0.81473 0.82675 0.84112 0.85457 0.86265 0.88665 0.89690 0.92320 0.93115 0.93874 0.94922 0.95954 0.97854 0.98757 1.00025 1.00168 1.02525 1.04631 1.05280 1.06574 1.08783 1.09913 1.11226 1.12703 1.16417 1.16965 1.17996 1.19410 1.20592 1.21990 1.25071 1.29437 1.32075 1.38065 1.39776 1.45049 1.46423 1.49105 1.59649 1.70265 5.86549 5.89809 5.90105 8.79824 22.28409 22.34482 22.48023 22.52958 22.55287 22.55727 22.56582 22.57986 22.60550 22.63526 22.65611 22.67033 22.69013 22.70254 22.70812 22.76098 22.79195 31.53710 41.54765 217.69982 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 Cl O N C 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 H H -0.044795 -0.210064 -0.122592 -0.371877 -0.484512 -0.538358 0.273682 0.267072 -0.471539 -0.378755 -0.389313 0.084468 -0.247464 -0.244448 0.282806 -0.309697 -0.349411 -0.224789 -0.219930 -0.104578 0.217282 0.202603 0.245902 0.213184 0.229357 0.214767 0.229262 0.231707 0.234252 0.232193 0.228499 0.227667 0.296199 0.283176 0.257655 0.260389 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 Cl O N C C C C C C C C C C C C C C C C C -0.044795 -0.210064 -0.122592 0.048008 -0.025426 -0.094234 0.273682 0.267072 -0.010569 -0.144502 -0.157120 0.084468 -0.018965 -0.016781 0.282806 -0.013498 -0.066235 0.032866 0.040459 -0.104578 0.00000 -8.15983778e-01 -1.84419718e-01 7.91696566e-01 2.28615853e+02 -6.70037092e+00 1.95662600e+02 -1.21624699e+01 -1.30470744e+01 1.71585858e+02 -8.9001 -0.0006 0.0012 0.0016 0.9266 8.6695 16.3724 29.9897 37.0392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2731 29.9481 36.7351 62.8025 82.7868 95.2922 134.1241 157.3941 211.6400 225.5315 249.1073 256.1857 297.5640 300.3498 335.8845 380.2333 390.3865 408.1186 428.7764 444.3272 451.7540 483.6095 501.3481 528.9906 570.4550 595.2138 622.2594 641.5915 670.2616 711.9884 726.8026 732.8477 748.0650 751.5282 803.8115 839.0449 844.9084 852.6816 868.9923 926.8272 940.7288 951.3570 979.7781 985.5971 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