Gaussian 09 GINC-KIMIK2068 CBGUSER 000077677 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 367.68459999999976 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31753.inp" -scrdir="/scratch/" chk=000077677.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000077677 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 35 16 16 14 14 14 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 22 22 23 24 24 25 25 26 27 23 9 9 10 11 12 6 19 22 20 21 25 13 28 29 14 30 31 15 16 20 32 33 21 34 35 17 36 18 37 19 38 19 39 23 24 26 27 40 26 27 41 42 1.7267 1.2548 1.2547 1.4495 1.4495 1.4101 1.2536 1.3983 1.4054 1.1603 1.1603 1.42 1.525 1.0989 1.0975 1.525 1.0961 1.0995 1.3949 1.3948 1.4704 1.0944 1.0948 1.4706 1.0959 1.0942 1.395 1.0838 1.395 1.0842 1.3948 1.0871 1.3949 1.087 1.3926 1.3928 1.3949 1.3948 1.0869 1.3949 1.395 1.088 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 6 5 2 2 3 4 4 4 13 13 28 4 4 4 14 14 30 4 4 15 10 10 10 20 20 32 11 11 11 21 21 34 12 12 17 12 12 18 15 15 19 16 16 19 5 5 17 6 6 23 1 1 22 22 22 27 9 9 26 23 23 25 24 24 25 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 19 22 3 25 25 13 28 29 28 29 29 14 30 31 30 31 31 15 16 16 20 32 33 32 33 33 21 34 35 34 35 35 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 23 24 24 22 26 26 27 40 40 26 27 27 25 41 41 25 42 42 119.136 120.4343 120.4266 110.0077 109.9908 122.0372 118.9787 118.9842 110.8915 109.7438 112.103 108.0486 112.2023 103.5103 110.8868 113.5322 109.0095 112.5016 107.7993 102.5908 119.9882 120.0095 120.0022 111.9552 110.2669 111.7354 108.1309 108.7587 105.7415 111.951 110.5249 110.4007 109.1912 108.097 106.4953 119.998 123.8179 116.1725 119.9997 123.6918 116.3073 119.9996 119.5111 120.4888 119.998 119.4846 120.5172 119.9841 120.0135 120.0024 121.1812 118.5091 120.3097 121.4534 118.7007 119.8459 119.8445 120.7049 119.4505 120.0197 119.9874 119.9929 120.0039 118.8802 121.1159 120.0031 117.9681 122.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 7 8 7 8 20 21 20 21 13 14 13 14 1 42 1 42 -1 -1 -2 -2 179.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9962 180.1246 179.868 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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 6 6 5 5 2 2 3 3 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 16 16 4 4 15 15 12 12 36 36 12 12 37 37 15 15 38 38 16 16 39 39 6 6 24 24 6 6 23 23 1 1 22 22 22 22 40 40 9 9 27 27 9 9 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 19 19 22 22 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 13 28 29 13 28 29 14 30 31 14 30 31 15 16 15 16 22 17 18 23 24 26 27 26 27 20 32 33 20 32 33 20 32 33 21 34 35 21 34 35 21 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 5 18 5 18 5 17 5 17 1 26 1 26 27 40 27 40 25 41 25 41 25 42 25 42 23 41 23 41 24 42 24 42 -100.2841 19.0127 133.4478 80.3525 -160.3507 -45.9156 90.9908 -141.2052 -27.5329 -89.6458 38.1582 151.8305 179.3578 -0.7258 0.0027 179.9191 179.9928 90.0062 -89.942 -90.0684 89.9985 179.9823 -0.0051 -0.0324 179.9801 -179.719 59.8487 -57.4445 59.971 -60.4612 -177.7544 -53.5061 -173.9383 68.7684 -179.7121 58.328 -59.234 51.9251 -70.0348 172.4032 -60.4586 177.5815 60.0196 179.9209 1.2051 0.0045 -178.7114 -179.9114 0.4878 0.005 -179.5958 -0.0139 -179.7638 178.7973 -0.9526 -0.005 -179.883 179.6245 -0.2535 -179.9342 0.0139 -0.1868 179.7614 179.9437 -0.0045 -0.1796 179.8722 0.075 -179.9308 -179.9931 0.0011 179.928 0.0052 -0.0057 -179.9285 179.9986 0.0038 0.0043 -179.9906 0.0049 -179.9832 179.9287 -0.0594 -179.9924 0.0023 -0.005 179.9897 179.9878 -0.0245 0.0004 179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 14177 LenP2D= 43684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.84D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00329 0.00437 0.00603 0.01072 0.01118 0.01401 0.01433 0.01941 0.02001 0.02024 0.02063 0.02115 0.02143 0.02148 0.02152 0.02156 0.02157 0.02158 0.02162 0.02164 0.02172 0.02187 0.02277 0.02317 0.02572 0.02671 0.04219 0.04625 0.04727 0.05321 0.05378 0.05532 0.05556 0.05863 0.06047 0.06181 0.06818 0.08339 0.08497 0.09477 0.09603 0.09811 0.12834 0.13142 0.14433 0.15511 0.15895 0.15971 0.16004 0.16006 0.16016 0.16045 0.16148 0.16357 0.16542 0.18905 0.21476 0.21979 0.22424 0.22482 0.22798 0.23018 0.23182 0.23284 0.24091 0.24448 0.24942 0.24996 0.24998 0.25034 0.25131 0.25227 0.26143 0.27624 0.28123 0.30121 0.30734 0.32847 0.33769 0.33986 0.34108 0.34144 0.34287 0.34316 0.34347 0.34507 0.35022 0.35069 0.35160 0.35185 0.35225 0.35422 0.35565 0.35669 0.35828 0.36695 0.38603 0.39116 0.40461 0.41951 0.42366 0.42622 0.42917 0.44038 0.45506 0.46243 0.46458 0.46539 0.46605 0.47016 0.47227 0.48064 0.51642 0.52185 0.77193 0.81463 0.84034 1.24122 1.27617 RFO step: Lambda=-7.26207115D-08. 1 2 3 0.00147834 0.00000112 0.00000000 0.00000074 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.42383 2.44274 2.44206 2.78296 2.78145 2.65272 2.49089 2.66980 2.68764 2.25479 2.25482 2.79735 2.96060 2.08426 2.08703 2.96091 2.08685 2.08445 2.70992 2.71888 2.77970 2.08949 2.08916 2.77971 2.08926 2.08943 2.64621 2.06541 2.63769 2.06646 2.68771 2.06899 2.69926 2.06788 2.69649 2.70033 2.65059 2.64528 2.06692 2.66692 2.67518 2.06410 2.06497 2.06016 2.11233 2.10990 1.99600 1.99020 2.16661 2.05585 2.06073 1.97218 1.89500 1.92620 1.89824 1.90835 1.86025 1.97356 1.92373 1.89604 1.90845 1.89827 1.86014 2.11819 2.11156 2.05339 1.94650 1.92112 1.91886 1.90038 1.90592 1.86932 1.94623 1.91937 1.92112 1.90528 1.90038 1.86972 2.10710 2.11226 2.06377 2.11745 2.10368 2.06195 2.11522 2.10527 2.06269 2.10397 2.11145 2.06776 2.02812 2.18586 2.06920 2.05229 2.17299 2.05789 2.09964 2.05721 2.12633 2.11837 2.04526 2.11956 2.06907 2.08261 2.13151 2.06234 2.12752 2.09333 2.06993 2.13093 2.08232 3.14293 3.14145 3.11354 3.17446 -1.73593 0.37149 2.40449 1.36316 -2.81261 -0.77961 1.70883 -2.43232 -0.40023 -1.39032 0.75172 2.78380 -3.10987 0.04291 -0.01200 3.14079 -3.13798 3.13815 -0.00350 -3.12669 0.01983 -3.14083 0.00032 0.00087 -3.14116 -3.10238 1.06954 -0.98566 1.07523 -1.03604 -3.09123 -0.94971 -3.06098 1.16701 3.08340 0.96731 -1.08869 0.93289 -1.18320 3.04398 -1.09199 3.07510 1.01910 -3.12497 0.00446 0.00579 3.13522 3.12485 -0.00057 -0.00596 -3.13138 -0.00659 3.13678 -3.13634 0.00703 0.00681 -3.13445 3.13261 -0.00865 -3.13453 0.00712 0.00533 -3.13621 3.13446 -0.00720 -0.00746 3.13407 0.00564 -3.13628 -3.14055 0.00071 3.13561 -0.00505 -0.00104 3.14149 3.14145 -0.00033 0.00018 3.14158 0.00046 -3.14094 3.14108 -0.00032 3.14035 -0.00106 -0.00080 3.14098 -3.14066 0.00075 0.00049 -3.14130 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00002 -0.00001 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 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00008 0.00004 0.00002 -0.00006 -0.00002 -0.00003 0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00030 0.00006 -0.00014 -0.00007 -0.00111 -0.00117 -0.00115 -0.00156 -0.00161 -0.00160 -0.00129 -0.00144 -0.00144 -0.00085 -0.00100 -0.00100 0.00185 0.00160 0.00140 0.00115 0.00007 -0.00008 -0.00010 0.00017 0.00015 -0.00004 0.00005 -0.00015 -0.00006 -0.00026 -0.00030 -0.00028 -0.00019 -0.00023 -0.00020 -0.00013 -0.00017 -0.00014 -0.00065 -0.00061 -0.00066 -0.00049 -0.00045 -0.00050 -0.00052 -0.00048 -0.00053 -0.00013 0.00005 0.00011 0.00029 0.00010 0.00021 -0.00015 -0.00003 0.00002 0.00014 -0.00016 -0.00003 0.00005 -0.00003 -0.00005 -0.00014 -0.00014 -0.00011 -0.00026 -0.00024 0.00010 0.00008 0.00018 0.00016 0.00006 0.00004 0.00007 0.00005 -0.00006 -0.00011 -0.00008 -0.00012 -0.00001 0.00002 0.00001 0.00004 0.00005 0.00006 0.00009 0.00011 0.00004 0.00002 -0.00005 -0.00008 -0.00007 -0.00009 0.00002 0.00001 -0.00019 0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00016 0.00008 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00008 0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00008 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00009 -0.00010 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00011 0.00004 -0.00006 -0.00004 0.00002 -0.00010 0.00007 -0.00009 0.00014 -0.00003 -0.00017 0.00014 0.00002 0.00006 0.00006 -0.00003 -0.00001 -0.00003 -0.00006 0.00009 -0.00015 0.00014 -0.00002 -0.00012 0.00005 0.00004 -0.00001 -0.00003 -0.00006 0.00004 0.00002 -0.00003 0.00000 0.00004 0.00001 -0.00012 0.00011 0.00003 -0.00005 0.00002 -0.00007 -0.00001 0.00008 0.00010 0.00001 -0.00011 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00023 0.00012 -0.00019 0.00004 -0.00146 -0.00145 -0.00147 -0.00196 -0.00194 -0.00196 -0.00171 -0.00189 -0.00195 -0.00123 -0.00141 -0.00146 0.00212 0.00195 0.00162 0.00144 -0.00002 -0.00026 -0.00039 -0.00035 -0.00047 -0.00012 -0.00006 -0.00011 -0.00004 -0.00030 -0.00036 -0.00031 -0.00026 -0.00033 -0.00028 -0.00019 -0.00026 -0.00021 -0.00093 -0.00087 -0.00093 -0.00075 -0.00068 -0.00074 -0.00073 -0.00067 -0.00073 -0.00006 0.00004 0.00011 0.00021 0.00005 0.00005 -0.00012 -0.00012 -0.00005 0.00016 -0.00014 0.00006 0.00007 0.00007 0.00006 0.00006 -0.00014 -0.00001 -0.00034 -0.00021 0.00014 0.00000 0.00014 0.00000 -0.00027 -0.00024 -0.00017 -0.00013 0.00019 0.00014 0.00007 0.00003 0.00011 0.00008 0.00008 0.00004 0.00004 -0.00003 0.00008 0.00002 0.00010 0.00014 0.00004 0.00007 -0.00016 -0.00010 -0.00009 -0.00003 3.42365 2.44276 2.44209 2.78299 2.78141 2.65272 2.49073 2.66988 2.68768 2.25475 2.25479 2.79731 2.96057 2.08426 2.08705 2.96091 2.08676 2.08450 2.70991 2.71888 2.77971 2.08946 2.08915 2.77975 2.08929 2.08941 2.64618 2.06542 2.63774 2.06643 2.68767 2.06899 2.69929 2.06787 2.69653 2.70028 2.65067 2.64526 2.06694 2.66689 2.67521 2.06411 2.06496 2.06015 2.11242 2.10981 1.99600 1.99025 2.16658 2.05585 2.06075 1.97219 1.89495 1.92631 1.89828 1.90828 1.86021 1.97357 1.92363 1.89611 1.90836 1.89841 1.86011 2.11802 2.11170 2.05341 1.94656 1.92118 1.91883 1.90037 1.90589 1.86926 1.94633 1.91923 1.92126 1.90526 1.90025 1.86977 2.10714 2.11225 2.06374 2.11738 2.10372 2.06198 2.11519 2.10527 2.06273 2.10398 2.11133 2.06787 2.02815 2.18581 2.06923 2.05222 2.17299 2.05797 2.09974 2.05722 2.12623 2.11837 2.04521 2.11960 2.06909 2.08257 2.13153 2.06237 2.12753 2.09329 2.06991 2.13094 2.08234 3.14317 3.14157 3.11335 3.17450 -1.73740 0.37004 2.40302 1.36120 -2.81455 -0.78157 1.70712 -2.43421 -0.40218 -1.39155 0.75031 2.78234 -3.10775 0.04486 -0.01038 -3.14096 -3.13800 3.13789 -0.00389 -3.12704 0.01937 -3.14096 0.00027 0.00076 -3.14120 -3.10268 1.06917 -0.98597 1.07497 -1.03637 -3.09151 -0.94991 -3.06124 1.16680 3.08247 0.96644 -1.08962 0.93214 -1.18389 3.04324 -1.09273 3.07443 1.01836 -3.12503 0.00449 0.00590 3.13543 3.12489 -0.00052 -0.00608 -3.13149 -0.00663 3.13694 -3.13648 0.00709 0.00688 -3.13438 3.13267 -0.00859 -3.13467 0.00711 0.00499 -3.13642 3.13459 -0.00720 -0.00733 3.13407 0.00536 -3.13652 -3.14072 0.00058 3.13580 -0.00491 -0.00096 3.14152 3.14156 -0.00026 0.00025 -3.14156 0.00049 -3.14097 3.14116 -0.00030 3.14045 -0.00092 -0.00076 3.14105 -3.14082 0.00065 0.00039 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.005813 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 22 22 23 24 24 25 25 26 27 23 9 9 10 11 12 6 19 22 20 21 25 13 28 29 14 30 31 15 16 20 32 33 21 34 35 17 36 18 37 19 38 19 39 23 24 26 27 40 26 27 41 42 1.8118 1.2926 1.2923 1.4727 1.4719 1.4038 1.3181 1.4128 1.4222 1.1932 1.1932 1.4803 1.5667 1.1029 1.1044 1.5668 1.1043 1.103 1.434 1.4388 1.471 1.1057 1.1055 1.471 1.1056 1.1057 1.4003 1.093 1.3958 1.0935 1.4223 1.0949 1.4284 1.0943 1.4269 1.429 1.4026 1.3998 1.0938 1.4113 1.4156 1.0923 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 6 5 2 2 3 4 4 4 13 13 28 4 4 4 14 14 30 4 4 15 10 10 10 20 20 32 11 11 11 21 21 34 12 12 17 12 12 18 15 15 19 16 16 19 5 5 17 6 6 23 1 1 22 22 22 27 9 9 26 23 23 25 24 24 25 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 19 22 3 25 25 13 28 29 28 29 29 14 30 31 30 31 31 15 16 16 20 32 33 32 33 33 21 34 35 34 35 35 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 23 24 24 22 26 26 27 40 40 26 27 27 25 41 41 25 42 42 118.0384 121.0273 120.8886 114.3623 114.0303 124.1373 117.7913 118.0714 112.9977 108.5757 110.3631 108.7614 109.3402 106.5845 113.0764 110.2218 108.6348 109.3459 108.7631 106.5783 121.3631 120.9833 117.6506 111.526 110.072 109.9424 108.8838 109.2013 107.104 111.5109 109.9718 110.0721 109.1646 108.8836 107.1273 120.7278 121.0234 118.2453 121.3207 120.5318 118.1413 121.1934 120.6229 118.1837 120.5487 120.9774 118.4739 116.2026 125.2408 118.5567 117.5876 124.5034 117.9084 120.3008 117.8694 121.8298 121.3735 117.1848 121.4417 118.5491 119.3247 122.1263 118.1636 121.8977 119.9387 118.5984 122.0934 119.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 7 8 7 20 21 20 13 14 13 1 42 1 -1 -1 -2 180.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9917 178.3926 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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 6 6 5 5 2 2 3 3 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 16 16 4 4 15 15 12 12 36 36 12 12 37 37 15 15 38 38 16 16 39 39 6 6 24 24 6 6 23 23 1 1 22 22 22 22 40 40 9 9 27 27 9 9 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 19 19 22 22 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 13 28 29 13 28 29 14 30 31 14 30 31 15 16 15 16 22 17 18 23 24 26 27 26 27 20 32 33 20 32 33 20 32 33 21 34 35 21 34 35 21 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 5 18 5 18 5 17 5 17 1 26 1 26 27 40 27 40 25 41 25 41 25 42 25 42 23 41 23 41 24 42 24 -99.4617 21.2846 137.7671 78.1031 -161.1507 -44.6682 97.9088 -139.3616 -22.9315 -79.6595 43.0701 159.5002 -178.1827 2.4586 -0.6874 -180.0462 -179.7933 179.803 -0.2005 -179.1462 1.1363 -179.9565 0.0186 0.0498 -179.9751 -177.7534 61.28 -56.474 61.606 -59.3605 -177.1145 -54.4146 -175.3812 66.8648 176.666 55.4228 -62.3775 53.4508 -67.7925 174.4072 -62.5665 176.1902 58.3899 -179.0475 0.2553 0.3319 179.6346 179.0405 -0.0329 -0.3413 -179.4147 -0.3774 179.7245 -179.6991 0.4028 0.3903 -179.5905 179.4851 -0.4957 -179.5953 0.4079 0.3053 -179.6915 179.5911 -0.4125 -0.4277 179.5688 0.323 -179.6957 -179.9405 0.0408 179.6573 -0.2892 -0.0594 179.9942 179.9919 -0.0191 0.0101 -180.0009 0.0262 -179.9626 179.9704 -0.0184 179.9287 -0.0605 -0.0457 179.9651 -179.9464 0.0427 0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.68459999999976 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.252458 0.000000 5.209987 2.195279 0.000000 7.935437 12.334392 12.366031 0.000000 3.452228 6.832791 6.847295 5.598201 0.000000 3.033325 6.308681 6.320510 6.140065 1.253573 0.000000 9.583648 15.300711 14.729701 4.853375 8.866103 9.135777 0.000000 11.798857 14.823762 15.435561 4.853419 9.006234 9.272984 8.122482 0.000000 5.124825 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4.732430 10.203930 11.473384 1.426924 0.000000 4.129374 4.176661 4.799870 8.448454 2.768665 2.523310 11.584570 11.353117 3.774723 9.332827 9.250266 7.045708 9.635734 9.545865 6.362115 6.480918 4.978463 5.137352 4.181390 10.673373 10.499400 1.428954 2.446789 0.000000 4.074324 2.376241 2.379417 10.591718 4.970604 4.241840 13.193888 13.738794 1.480291 11.319201 11.513523 9.193761 11.519773 11.836994 8.666822 8.416254 7.312681 7.022291 6.341688 12.400398 12.854032 2.821475 2.414057 2.420882 0.000000 2.761514 3.644618 2.764654 10.126996 4.771359 3.741097 12.296515 13.676620 2.485912 10.693477 11.184652 8.760137 10.832657 11.584814 8.447919 7.806335 7.178271 6.421012 6.013215 11.587114 12.714103 2.472772 1.402631 2.836394 1.411273 0.000000 4.638001 2.777793 3.657359 9.848239 4.167534 3.792773 12.887699 12.652364 2.499591 10.720695 10.639441 8.445404 10.995433 10.907269 7.744525 7.855310 6.353666 6.495438 5.580085 12.003451 11.828874 2.466612 2.826375 1.399824 1.415646 2.473988 0.000000 9.827665 14.472907 14.478637 2.102410 7.563220 8.107274 3.612560 5.573260 13.825351 1.102943 2.565040 3.377964 2.186893 3.569780 4.564578 3.946843 5.808696 5.337933 6.157156 2.767886 4.601984 9.524683 10.342687 10.324272 12.345320 11.737067 11.716922 0.000000 8.197966 13.159047 12.997428 2.126124 6.389758 6.734092 3.545485 6.796850 12.425367 1.104407 3.353852 2.721524 2.195507 4.461945 4.114131 2.665483 5.069026 3.988832 5.046202 2.722201 5.723100 8.149051 8.841306 9.084219 10.951907 10.240814 10.449756 1.769621 0.000000 9.837175 13.050570 13.574279 2.123581 6.309610 7.314508 6.801823 3.534272 12.678486 3.359899 1.104311 2.707005 4.470249 2.195653 2.657571 4.099868 3.985721 5.060717 5.036822 5.729186 2.714987 8.577095 9.741311 8.932038 11.249009 11.020185 10.299793 3.414760 3.980706 0.000000 10.603239 14.421808 14.760636 2.102544 7.528560 8.373494 5.585311 3.622789 13.949291 2.571540 1.103041 3.373343 3.607844 2.187131 3.945833 4.558935 5.339225 5.805233 6.154498 4.623704 2.775467 9.725173 10.768028 10.254501 12.488946 12.110324 11.647189 2.131140 3.400930 1.769551 0.000000 9.620614 14.198015 14.188867 2.814496 7.463704 7.960037 3.202327 5.572433 13.549944 2.205933 3.325102 3.690195 1.105710 3.229267 4.764156 4.101740 5.865707 5.343256 6.134320 2.106917 4.477741 9.333305 10.122086 10.126723 12.092386 11.487521 11.487859 2.521484 3.109176 4.402528 3.424758 0.000000 7.900663 12.774172 12.605214 2.776239 6.182525 6.478466 3.208246 6.734721 12.042364 2.204133 3.913038 3.017517 1.105534 4.117573 4.240349 2.817745 5.036282 3.919966 4.927912 2.110824 5.556805 7.846805 8.515798 8.772587 10.589581 9.886754 10.107324 3.101873 2.578522 4.800247 4.306718 1.778717 0.000000 9.686895 12.721665 13.277005 2.770138 6.154645 7.152364 6.682207 3.207476 12.372585 3.887151 2.204697 3.029977 4.081196 1.105588 2.841029 4.264767 3.961134 5.078341 4.971032 5.509769 2.110405 8.361512 9.529596 8.671251 10.966381 10.773235 10.009392 4.262525 4.789065 2.585425 3.102080 3.590693 4.100863 0.000000 10.578237 14.209570 14.586384 2.823973 7.486401 8.331168 5.537549 3.202963 13.764321 3.311044 2.206055 3.721936 3.242723 1.105678 4.131603 4.812131 5.388343 5.924616 6.189513 4.458997 2.106896 9.631927 10.681122 10.113171 12.328564 11.988398 11.475762 3.365628 4.395313 3.108712 2.515447 2.434493 3.660118 1.779002 0.000000 8.466076 11.142198 11.787696 2.740488 4.552615 5.695428 7.570315 4.483163 10.833439 4.207853 2.573091 2.206034 4.992583 2.891189 1.092967 3.462830 2.145709 3.923479 3.434357 6.410979 3.622573 6.851866 8.114375 7.060785 9.430130 9.323901 8.408334 4.740637 4.674316 2.073741 3.618427 5.005323 4.851405 2.375893 3.827263 0.000000 6.238006 11.271811 11.037263 2.729496 4.658639 4.826672 4.501686 7.571986 10.494555 2.559045 4.196819 2.205535 2.880141 5.006852 3.459480 1.093521 3.911350 2.140992 3.431029 3.630426 6.417497 6.235805 6.872103 7.259407 9.025033 8.274699 8.598551 3.604540 2.061638 4.650887 4.722829 3.808092 2.360994 4.864619 5.044064 4.387592 0.000000 6.888065 8.704167 9.494849 4.643460 2.580993 3.889354 9.031818 6.713092 8.471515 5.949445 4.953196 3.459794 6.552697 5.184326 2.172911 3.912779 1.094865 3.435515 2.166221 7.908741 5.932260 4.757348 6.135092 4.705542 7.117187 7.196546 6.005438 6.727223 6.106210 4.471882 6.001700 6.758833 6.040509 4.379755 5.985641 2.475361 5.005812 0.000000 3.897240 8.870770 8.562624 4.643097 2.771962 2.483795 6.714399 9.046974 8.043573 4.944237 5.952559 3.467657 5.156019 6.588756 3.925015 2.172099 3.435974 1.094277 2.174427 5.920962 7.932433 3.839133 4.397178 5.000805 6.583393 5.799787 6.270351 5.996594 4.470274 6.095116 6.720375 5.943305 4.338299 6.083454 6.820969 5.017352 2.474935 4.328029 0.000000 4.975307 4.862050 5.785247 7.940283 2.437064 2.741534 11.445919 10.497638 4.675379 8.954392 8.603583 6.556365 9.325011 8.844700 5.697669 6.204151 4.297555 4.955779 3.778386 10.465505 9.702561 2.160172 3.425261 1.093769 3.427431 3.929603 2.180174 9.904303 8.802800 8.214357 9.631558 9.734426 8.518334 7.951488 9.483995 6.281841 7.094382 3.845265 5.056396 0.000000 2.906062 3.970676 2.422153 10.921227 5.745502 4.622472 12.755090 14.633218 2.687236 11.385465 12.042750 9.582108 11.471181 12.469716 9.371845 8.536605 8.144098 7.177571 6.917525 12.123321 13.643157 3.470438 2.186214 3.928398 2.173338 1.092275 3.455809 12.433450 10.875080 11.922824 12.938626 12.169672 10.512649 11.680873 12.822766 10.284868 8.901738 8.225092 6.444861 5.021772 0.000000 5.729915 2.433349 3.979557 10.475275 4.861165 4.703190 13.750438 12.927221 2.696764 11.440804 11.153610 9.083472 11.749915 11.358351 8.247974 8.624941 6.848025 7.303456 6.258268 12.824096 12.177664 3.467898 3.918602 2.186085 2.170848 3.451044 1.092734 12.410813 11.228515 10.744802 12.181091 12.180648 10.884216 10.431795 11.982695 8.802921 9.434353 6.340318 7.184712 2.550948 4.338193 0.000000 0.3375501 0.0527758 0.0463419 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 13866 LenP2D= 42633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.12D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1631.61260468907 -1631.71471246125 -0.102107772174 -1630.05906333687 1.655649124384 -1631.60503684432 -1.545973507455 -1630.55379951404 1.051237330278 -1632.05151511007 -1.497715596027 -1631.96960547030 0.081909639767 -1630.69503415131 1.274571318997 -1630.69500922265 0.000024928656 -1627.71120726460 2.983801958051 -1629.39917201098 -1.687964746381 -1608.74009216315 20.659079847831 -1631.61182935906 -22.871737195908 -1631.87086874512 -0.259039386065 -1632.06060357180 -0.189734826676 -1632.05048717792 0.010116393879 -1632.05688961308 -0.006402435166 -1632.09733500798 -0.040445394900 -1632.09854311191 -0.001208103927 -1632.09872668393 -0.000183572024 -1632.09874805403 -0.000021370096 -1632.09875526997 -0.000007215941 -1632.09875608457 -0.000000814596 -1632.09875617848 -0.000000093908 -1632.09875618846 -0.000000009984 -1632.09875619039 -0.000000001928 -1632.09875619073 -0.000000000346 -1632.09875619080 -0.000000000066 -1632.09875619080 -0.000000000001 -1632.09875619 29 1.627233929623e+03 -8.369664647980e+03 2.836722458400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. 1.21088966e+00 4.29692402e-01 3.01966049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 7 7 7 7 7 6 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 0.019557994 -0.034607224 -0.000065417 -0.016067491 0.048807712 0.000162840 -0.019526465 -0.047989782 0.000723884 -0.007060469 0.003400870 0.012502596 0.005762096 0.000517357 0.036643513 -0.015058335 -0.002510834 -0.037312568 0.036449213 -0.063750414 -0.000245890 0.038178298 0.062898845 -0.001698479 -0.004125659 -0.000724720 0.000162568 0.007877944 0.005326955 0.008800931 0.013437246 -0.006899041 0.011520307 0.036170691 0.000021008 -0.001426237 0.005136815 -0.016535262 -0.010243350 0.003586009 0.015986567 -0.009341282 -0.015118701 0.015889256 -0.001762878 -0.014877236 -0.015580346 0.000746357 0.000431189 0.007646572 0.001710454 -0.000346222 -0.008515354 0.002034424 0.027172010 0.000365667 0.009651105 -0.036142690 0.060729036 -0.001737010 -0.037867865 -0.060124610 -0.000906825 -0.010192702 0.003939686 -0.007900445 -0.022740438 0.018068900 -0.002056471 -0.008394390 0.007968415 -0.001325855 0.027320647 0.000154672 -0.000912744 -0.002559768 -0.015463482 -0.000636201 0.002629748 0.019486198 -0.000683082 0.003997061 0.003864600 0.000564691 -0.006397319 -0.004553434 0.000919121 -0.007858297 0.002974727 -0.000721620 0.004767608 -0.003154807 0.001301685 0.003911074 0.004409310 -0.003693765 -0.007078179 -0.001322153 -0.000465460 -0.005969025 0.001808823 -0.002717623 0.003958805 -0.004871959 -0.002801157 0.006283393 0.002983209 -0.000113948 0.005939042 -0.003065923 -0.000104506 -0.003694006 0.004174815 0.000357970 -0.003995744 -0.003773932 0.000170456 0.004533577 0.002410008 -0.000166536 -0.005022178 -0.001330261 0.000507241 -0.007007284 0.000940333 0.000559209 0.063750414 0.017528781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1632.16257369426 -1632.16259074583 -0.000017051573 -1632.16259068471 0.000000061116 -1632.16259084887 -0.000000164152 -1632.16259094874 -0.000000099872 -1632.16259096168 -0.000000012943 -1632.16259096583 -0.000000004150 -1632.16259096617 -0.000000000343 -1632.16259096624 -0.000000000065 -1632.16259096623 0.000000000010 -1632.16259097 10 1.625275845655e+03 -8.246393878027e+03 2.776668878868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718892 -18.803345 -18.803216 -14.214459 -14.083370 -14.062732 -14.055147 -14.044190 -14.043420 -9.999840 -9.996276 -9.996113 -9.995288 -9.987385 -9.984873 -9.984261 -9.978808 -9.978012 -9.977061 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0.827425 0.831627 0.846486 0.879366 0.882266 0.889792 0.895467 0.900605 0.912206 0.918123 0.932536 0.952556 0.959753 0.963510 0.975659 1.008927 1.013601 1.019610 1.021994 1.047048 1.070085 1.073907 1.080249 1.086876 1.119977 1.128708 1.153285 1.168358 1.221255 1.239943 1.245250 1.250973 1.264206 1.279176 1.284381 1.305721 1.348550 1.361516 1.415893 1.458941 1.460112 1.472949 1.521957 1.547951 1.562739 1.745783 5.863876 5.899433 5.909352 8.823654 22.221912 22.258518 22.397343 22.416078 22.493905 22.507808 22.534857 22.541984 22.546986 22.556454 22.591139 22.599841 22.613074 22.625636 22.675407 22.696596 22.740609 22.746443 31.338959 31.452056 31.455827 31.466263 31.512106 31.572093 41.444564 41.553516 217.727558 137.016880 29.116781 29.116892 22.046818 22.046772 22.045441 22.045196 22.047914 22.047915 15.957061 15.958351 15.958482 15.955376 15.954591 15.956676 15.956654 15.949546 15.949557 15.954195 15.954037 15.953352 15.954167 15.954027 15.954086 15.954336 15.954231 15.953950 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2.702120 2.929320 2.977385 2.842586 3.061481 2.753372 2.721915 2.853408 2.843701 2.992821 3.293091 2.742438 2.904135 2.973588 2.897557 2.823864 3.481676 3.443030 3.194045 3.725946 3.181022 3.148575 3.251207 3.102081 3.466726 4.307252 4.641465 4.213799 5.362506 16.517258 16.581093 16.509668 34.871555 57.411379 57.411789 57.418473 57.416438 57.395529 57.409778 57.406481 57.411502 57.406581 57.403831 57.389459 57.386598 57.396834 57.382832 57.399306 57.400626 57.383906 57.383407 80.067243 80.063094 80.060912 80.089095 80.071198 80.041085 105.851919 105.838344 561.957451 1.625275845655D+03 PT14209.300S 2017-06-15T11:46:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N N N N N C 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 0.039568 -0.196529 -0.196781 -0.154876 -0.064483 -0.059155 0.022949 0.022949 0.027075 -0.460372 -0.466226 0.514849 -0.436046 -0.423479 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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-0.06562 0.00973 0.00121 -0.04186 0.02040 -0.04712 0.01902 -0.00904 -0.00670 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.09407 0.92133 1.80120 1.78391 1.80215 0.22718 0.22874 0.22774 0.90637 0.68425 0.91147 0.90591 0.59362 0.96447 1.13277 0.85882 0.99175 0.92999 1.30800 0.93487 1.04160 0.41867 0.21806 0.37184 1.13277 0.85882 0.99171 0.92995 1.22064 1.02142 1.04271 0.37181 0.26430 0.37178 1.15911 0.83115 0.80825 0.73406 0.94668 0.93661 1.20487 0.04199 0.05101 0.43635 1.15995 0.82997 0.90268 0.84689 0.95240 1.09972 0.78994 0.08447 0.15571 0.27590 1.15993 0.82997 0.90073 0.84936 0.93114 1.09062 0.82564 0.08174 0.14284 0.28068 1.16047 0.82959 0.95694 0.75356 0.86280 1.02443 0.81264 0.20694 0.16519 0.22292 1.16047 0.82959 0.95687 0.75342 0.89407 0.99165 0.81434 0.19863 0.17386 0.22302 1.15966 0.83047 0.89418 0.64682 1.00259 0.94258 0.96440 0.17619 0.04989 0.31321 1.17432 0.81423 0.73383 0.66268 0.93555 0.81297 0.88397 0.22459 0.08541 0.10208 1.17432 0.81423 0.73375 0.66295 0.90216 0.84563 0.88477 0.19333 0.11727 0.10314 1.17443 0.81407 0.76946 0.32463 0.82994 0.95311 0.77784 -0.09509 -0.20587 0.19300 1.17424 0.81420 0.72858 0.64328 0.94435 0.84732 0.90102 0.19322 0.08232 0.09406 1.17424 0.81420 0.72862 0.64267 0.92660 0.86308 0.90285 0.17511 0.09782 0.09763 1.17429 0.81411 0.74564 0.53294 0.92711 0.90765 0.80868 0.06776 0.08606 0.27564 1.17431 0.81406 0.74650 0.54437 0.92247 0.91635 0.79914 0.02602 0.10528 0.27338 1.17442 0.81396 0.75638 0.57838 0.92772 0.94633 0.72624 0.08194 0.14917 0.22084 1.17439 0.81398 0.75454 0.57947 0.93428 0.94720 0.72534 0.04753 0.13270 0.20611 1.17435 0.81403 0.76740 0.35241 0.84949 0.92918 0.81687 0.01115 -0.08747 0.22461 1.17464 0.81383 0.78628 0.32520 0.80720 0.91534 0.78567 0.20036 0.12175 0.21513 1.17464 0.81383 0.78635 0.32536 0.82826 0.89345 0.78626 0.18529 0.13789 0.21438 1.17439 0.81393 0.77170 0.33639 0.86302 0.92102 0.79221 0.00265 -0.16715 0.20726 1.17448 0.81386 0.74215 0.74023 0.92878 0.78999 0.81742 0.06022 -0.06245 0.25148 1.17437 0.81406 0.75485 0.55002 0.93404 0.93329 0.74780 0.01048 0.10442 0.21997 1.17440 0.81399 0.77080 0.36152 0.77774 0.95263 0.83969 -0.06950 -0.25621 0.22350 1.17435 0.81402 0.75394 0.55135 0.92333 0.94371 0.75951 0.10505 0.14334 0.20096 1.17437 0.81404 0.75428 0.56673 0.92351 0.94783 0.74711 0.09490 0.12317 0.21645 0.51394 0.23813 0.51262 0.22967 0.51255 0.22951 0.51393 0.23697 0.50570 0.24279 0.50374 0.20988 0.50369 0.21146 0.50572 0.24227 0.51718 0.24296 0.51705 0.24439 0.51118 0.23177 0.50734 0.20183 0.50689 0.20580 0.50155 0.18625 0.50563 0.20530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N N N N N C 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 -0.004941 -0.206357 -0.205903 -0.150071 -0.097636 -0.092646 0.004531 0.004083 0.020010 -0.429636 -0.431562 0.464479 -0.422603 -0.422825 -0.339887 -0.321876 -0.375381 -0.315539 0.147996 -0.145418 -0.145723 0.284575 -0.256163 -0.243295 0.411441 -0.369551 -0.362409 0.247922 0.257704 0.257945 0.249100 0.251507 0.286377 0.284853 0.252010 0.239857 0.238561 0.257056 0.290828 0.287308 0.312203 0.289075 0.00000 2.82465229e+00 4.99427639e-01 2.70978571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1795 1.2694 0.6888 7.3234 -240.1048 -196.2052 -161.6681 -1.9659 1.7822 -0.6701 -40.7787 3.1208 37.6579 -1.9659 1.7822 -0.6701 465.1560 92.5919 -17.3979 -240.5296 -39.0171 61.5802 28.7261 20.7135 21.6801 -7.1970 -32024.6102 -4676.1717 -401.6168 -553.9157 -6.1639 -382.3237 -47.4296 2.6441 -22.5067 -6638.9056 -3900.3404 -700.4003 -11.6876 158.9379 -132.3613 0 -1632.162591 5.25E-9 1.826E-5 -30.3179956,2.3202664,27.9977292,-1.4615703,1.3250048,-0.4982131 C01 [X(C18H15Cl1N6O2)] 2.8246523 0.4994276 0.2709786 @ -0.000014442 0.000017458 0.000000020 -0.000009800 0.000015112 -0.000007358 -0.000007457 -0.000007417 -0.000007342 -0.000040211 0.000038872 -0.000003762 -0.000010616 0.000043192 0.000015525 -0.000032853 -0.000039952 -0.000016040 -0.000003797 0.000043216 0.000004293 -0.000014393 -0.000036234 -0.000004232 0.000042231 -0.000002781 0.000018598 0.000020995 -0.000018127 -0.000001163 0.000009440 0.000010091 0.000040775 0.000017336 -0.000014988 0.000020743 0.000018186 -0.000009085 0.000005717 0.000008850 -0.000003200 -0.000007833 0.000011810 0.000001658 -0.000005060 -0.000007841 -0.000009858 -0.000005149 -0.000021730 -0.000012131 -0.000008353 0.000018994 -0.000017807 0.000006874 0.000024675 0.000013420 -0.000000080 -0.000014602 -0.000041359 -0.000015187 0.000008401 0.000041673 0.000002914 -0.000035754 0.000054642 -0.000003301 0.000048897 -0.000046355 0.000008686 -0.000001764 -0.000016837 -0.000004543 -0.000029898 -0.000040769 -0.000011376 -0.000023386 0.000010886 -0.000008496 0.000032792 0.000025395 0.000007357 -0.000003242 0.000001816 -0.000017585 0.000010407 -0.000002301 0.000002565 -0.000007883 -0.000006870 -0.000016548 -0.000004291 -0.000001280 0.000004358 -0.000003256 0.000004971 0.000003804 0.000002725 -0.000007191 -0.000002129 -0.000003905 0.000002845 0.000006560 0.000004337 0.000001480 0.000003129 0.000011083 0.000002744 -0.000004813 -0.000012161 0.000006155 0.000008079 0.000006400 -0.000000971 -0.000004289 0.000004267 0.000003561 -0.000010656 0.000010165 0.000000123 0.000009279 -0.000002795 0.000000082 0.000001628 -0.000005914 -0.000003881 -0.000005611 367.68459999999976 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000077677 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H15ClN6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.68459999999976 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-567.inp" -scrdir="/scratch/" chk=000077677-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 000077677 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 35 16 16 14 14 14 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000031 0.039436 0.011221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.486507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2212.2865865405 308 720 308 99 99 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.68459999999976 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398162 0.000000 5.298540 2.283808 0.000000 8.534768 12.623130 12.816297 0.000000 4.332356 6.940593 7.284541 5.682844 0.000000 3.015051 6.446197 6.412398 6.404541 1.318122 0.000000 9.920566 15.487079 15.027661 4.932835 9.039532 9.133019 0.000000 12.718355 15.315989 16.099777 4.931502 8.938728 10.057020 8.466075 0.000000 5.242137 1.292642 1.292284 12.065632 6.424786 5.721768 14.627192 15.106517 0.000000 8.784052 13.467657 13.438564 1.472681 6.582138 7.077712 3.539117 5.822977 12.799229 0.000000 9.802620 13.411879 13.806478 1.471880 6.543514 7.444355 5.821002 3.538469 12.966847 2.524490 0.000000 7.301177 11.219761 11.431949 1.403761 4.279381 5.025772 5.681468 5.675117 10.666055 2.504095 2.501678 0.000000 8.827686 13.697537 13.568347 2.534981 6.965165 7.342956 2.663922 6.280411 12.984926 1.566683 3.477550 3.270833 0.000000 10.342072 13.646886 14.144385 2.535609 6.938801 7.897702 6.252153 2.663929 13.264285 3.464367 1.566847 3.283755 3.800074 0.000000 7.432222 10.512569 10.993370 2.474344 3.709296 4.752861 7.065976 5.393736 10.104038 3.826803 2.906029 1.434025 4.551081 3.396265 0.000000 6.068474 10.584186 10.542376 2.473867 3.777673 4.174464 5.406099 7.071296 9.896106 2.904144 3.826649 1.438767 3.380939 4.575047 2.457942 0.000000 6.450692 9.117394 9.658523 3.750485 2.406931 3.579753 7.984918 6.566762 8.735507 4.967537 4.306303 2.463619 5.563468 4.687414 1.400315 2.818129 0.000000 4.830536 9.206336 9.150268 3.751592 2.522921 2.780938 6.565873 7.997665 8.501825 4.299828 4.972708 2.471071 4.658537 5.598525 2.830924 1.395804 2.450597 0.000000 5.050987 8.351927 8.617794 4.273421 1.412795 2.295604 7.794103 7.798356 7.807856 5.184754 5.189121 2.869736 5.633154 5.665734 2.459020 2.452609 1.422272 1.428388 0.000000 9.352591 14.651622 14.329797 3.822199 8.068630 8.273595 1.193181 7.451562 13.851225 2.511844 4.736177 4.571678 1.470954 5.129713 5.927067 4.419528 6.880668 5.638224 6.783840 0.000000 11.640300 14.531684 15.197628 3.821718 7.997061 9.058444 7.440181 1.193197 14.249489 4.733052 2.511763 4.572072 5.148272 1.470961 4.417309 5.939414 5.650478 6.902308 6.799594 6.380475 0.000000 2.815595 5.038921 5.037623 7.790857 2.299351 1.422237 10.493960 11.217204 4.301756 8.498181 8.771907 6.399854 8.739644 9.167029 5.990730 5.595785 4.706165 4.203020 3.583007 9.656684 10.265360 0.000000 1.811814 4.789659 4.166438 8.763911 3.599573 2.436911 10.926440 12.468976 3.764074 9.297510 9.861752 7.411335 9.447239 10.301103 7.188559 6.416991 5.980205 5.038175 4.732429 10.203929 11.473383 1.426924 0.000000 4.129374 4.176661 4.799870 8.448454 2.768665 2.523310 11.584570 11.353117 3.774723 9.332827 9.250265 7.045708 9.635735 9.545865 6.362115 6.480918 4.978462 5.137352 4.181389 10.673372 10.499400 1.428954 2.446789 0.000000 4.074324 2.376241 2.379417 10.591718 4.970603 4.241839 13.193888 13.738793 1.480292 11.319200 11.513522 9.193761 11.519773 11.836994 8.666822 8.416254 7.312680 7.022291 6.341687 12.400397 12.854031 2.821475 2.414058 2.420881 0.000000 2.761514 3.644618 2.764654 10.126997 4.771359 3.741097 12.296515 13.676620 2.485912 10.693478 11.184652 8.760138 10.832658 11.584814 8.447919 7.806335 7.178271 6.421012 6.013215 11.587114 12.714104 2.472773 1.402632 2.836395 1.411273 0.000000 4.638001 2.777793 3.657359 9.848239 4.167534 3.792773 12.887698 12.652363 2.499592 10.720695 10.639441 8.445404 10.995433 10.907268 7.744524 7.855311 6.353666 6.495438 5.580084 12.003450 11.828873 2.466611 2.826375 1.399824 1.415645 2.473988 0.000000 9.827665 14.472906 14.478636 2.102410 7.563220 8.107275 3.612559 5.573261 13.825351 1.102943 2.565040 3.377964 2.186893 3.569781 4.564578 3.946843 5.808697 5.337932 6.157156 2.767886 4.601984 9.524683 10.342686 10.324272 12.345319 11.737067 11.716921 0.000000 8.197966 13.159047 12.997428 2.126124 6.389759 6.734093 3.545485 6.796850 12.425367 1.104406 3.353851 2.721523 2.195507 4.461944 4.114130 2.665483 5.069026 3.988831 5.046202 2.722200 5.723099 8.149052 8.841306 9.084219 10.951906 10.240814 10.449756 1.769620 0.000000 9.837176 13.050570 13.574279 2.123581 6.309611 7.314509 6.801822 3.534272 12.678487 3.359899 1.104310 2.707005 4.470249 2.195653 2.657572 4.099868 3.985721 5.060716 5.036822 5.729186 2.714987 8.577095 9.741310 8.932038 11.249009 11.020186 10.299793 3.414760 3.980706 0.000000 10.603240 14.421807 14.760636 2.102543 7.528560 8.373494 5.585310 3.622788 13.949291 2.571540 1.103041 3.373342 3.607844 2.187131 3.945833 4.558935 5.339226 5.805232 6.154498 4.623703 2.775467 9.725173 10.768028 10.254501 12.488946 12.110325 11.647188 2.131140 3.400930 1.769551 0.000000 9.620615 14.198015 14.188866 2.814495 7.463704 7.960037 3.202327 5.572432 13.549945 2.205933 3.325101 3.690195 1.105710 3.229266 4.764155 4.101740 5.865707 5.343255 6.134319 2.106917 4.477741 9.333305 10.122085 10.126723 12.092385 11.487521 11.487859 2.521483 3.109175 4.402527 3.424758 0.000000 7.900664 12.774172 12.605213 2.776239 6.182525 6.478466 3.208245 6.734721 12.042364 2.204132 3.913037 3.017517 1.105534 4.117573 4.240348 2.817744 5.036282 3.919966 4.927912 2.110824 5.556805 7.846805 8.515797 8.772587 10.589581 9.886755 10.107324 3.101873 2.578522 4.800246 4.306717 1.778717 0.000000 9.686896 12.721665 13.277005 2.770138 6.154646 7.152365 6.682207 3.207476 12.372586 3.887152 2.204697 3.029978 4.081196 1.105588 2.841030 4.264768 3.961134 5.078341 4.971032 5.509769 2.110405 8.361512 9.529596 8.671251 10.966381 10.773236 10.009391 4.262526 4.789065 2.585426 3.102080 3.590693 4.100863 0.000000 10.578237 14.209570 14.586384 2.823972 7.486401 8.331168 5.537548 3.202963 13.764321 3.311044 2.206055 3.721936 3.242723 1.105678 4.131603 4.812131 5.388343 5.924615 6.189513 4.458997 2.106896 9.631927 10.681121 10.113171 12.328564 11.988399 11.475762 3.365628 4.395312 3.108711 2.515446 2.434492 3.660117 1.779002 0.000000 8.466076 11.142197 11.787696 2.740488 4.552615 5.695428 7.570315 4.483163 10.833439 4.207853 2.573092 2.206034 4.992583 2.891189 1.092967 3.462830 2.145708 3.923479 3.434357 6.410979 3.622574 6.851866 8.114374 7.060785 9.430129 9.323901 8.408334 4.740638 4.674316 2.073742 3.618427 5.005323 4.851405 2.375893 3.827263 0.000000 6.238006 11.271810 11.037263 2.729496 4.658640 4.826672 4.501686 7.571986 10.494556 2.559045 4.196819 2.205535 2.880141 5.006852 3.459479 1.093521 3.911350 2.140992 3.431029 3.630426 6.417497 6.235805 6.872102 7.259407 9.025033 8.274699 8.598551 3.604539 2.061638 4.650886 4.722829 3.808092 2.360994 4.864620 5.044063 4.387591 0.000000 6.888065 8.704166 9.494849 4.643461 2.580993 3.889355 9.031818 6.713093 8.471515 5.949445 4.953196 3.459794 6.552698 5.184326 2.172911 3.912779 1.094865 3.435515 2.166221 7.908741 5.932260 4.757347 6.135092 4.705542 7.117187 7.196547 6.005438 6.727223 6.106211 4.471882 6.001700 6.758833 6.040509 4.379755 5.985641 2.475361 5.005812 0.000000 3.897240 8.870770 8.562624 4.643097 2.771963 2.483795 6.714398 9.046974 8.043574 4.944237 5.952558 3.467657 5.156019 6.588756 3.925015 2.172099 3.435974 1.094278 2.174427 5.920961 7.932433 3.839133 4.397178 5.000806 6.583393 5.799787 6.270352 5.996593 4.470274 6.095116 6.720375 5.943305 4.338299 6.083454 6.820969 5.017351 2.474935 4.328030 0.000000 4.975307 4.862050 5.785247 7.940283 2.437063 2.741534 11.445918 10.497637 4.675379 8.954392 8.603583 6.556365 9.325011 8.844699 5.697668 6.204151 4.297554 4.955779 3.778385 10.465504 9.702561 2.160171 3.425260 1.093769 3.427431 3.929603 2.180174 9.904303 8.802800 8.214357 9.631557 9.734426 8.518333 7.951488 9.483995 6.281841 7.094381 3.845265 5.056396 0.000000 2.906061 3.970676 2.422153 10.921227 5.745501 4.622471 12.755089 14.633217 2.687237 11.385464 12.042749 9.582108 11.471181 12.469715 9.371844 8.536604 8.144097 7.177571 6.917524 12.123320 13.643156 3.470438 2.186214 3.928398 2.173338 1.092274 3.455809 12.433449 10.875080 11.922824 12.938625 12.169672 10.512649 11.680873 12.822766 10.284867 8.901737 8.225092 6.444860 5.021771 0.000000 5.729915 2.433349 3.979557 10.475275 4.861164 4.703190 13.750437 12.927221 2.696764 11.440804 11.153609 9.083472 11.749915 11.358351 8.247974 8.624941 6.848024 7.303456 6.258267 12.824096 12.177664 3.467898 3.918602 2.186085 2.170848 3.451044 1.092734 12.410812 11.228514 10.744802 12.181090 12.180647 10.884216 10.431794 11.982695 8.802920 9.434352 6.340317 7.184712 2.550948 4.338193 0.000000 C18H15ClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.68459999999976 AuxInfo=1/0/N:13,14,17,18,15,16,27,24,20,21,10,11,26,19,12,25,23,22,1,7,8,5,6,4,9,2,3/E:(1,2)(3,4)(5,6)(9,10)(11,12)(20,21)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.2,23.2,26.1,27.1/rA:42ClO1O1NN2N2N1N1NCCC3CCC3C3C3C3C3C2C2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;;s2s3;s4;s4;s4;s10;s11;s12;s12;s15;s16;s5s17s18;s7s13;s8s14;s6;s1s22;s22;s9;s23s25;s24s25;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s18;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3375502 0.0527758 0.0463419 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= 19306 NPrTT= 99401 LenC2= 13866 LenP2D= 42633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.12D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1631.69553656591 -1631.84920900511 -0.153672439202 -1632.03506981601 -0.185860810902 -1630.72924359225 1.305826223761 -1631.99673984413 -1.267496251883 -1632.02763109095 -0.030891246819 -1632.13846995634 -0.110838865387 -1632.15863819799 -0.020168241651 -1632.16227317596 -0.003634977968 -1632.16245288676 -0.000179710802 -1632.16247796500 -0.000025078240 -1632.16248826004 -0.000010295045 -1632.16256779228 -0.000079532233 -1632.16257406772 -0.000006275443 -1632.16257117780 0.000002889925 -1632.16257457405 -0.000003396255 -1632.16257468494 -0.000000110892 -1632.16257469477 -0.000000009828 -1632.16257469631 -0.000000001538 -1632.16257469643 -0.000000000126 -1632.16257469639 0.000000000045 -1632.16257469640 -0.000000000015 -1632.16257470 22 1.625275984024e+03 -8.246394283222e+03 2.776669137961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 402653184 MDV= 402457571 LenX= 402457571 LenY= 402362266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652452 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= 600000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.23D+03 6.84D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.08D+03 8.81D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 4.30D+00 2.75D-01. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 7.30D-03 9.83D-03. 105 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.48D-06 9.50D-05. 25 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.28D-10 2.29D-06. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.58D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 737.037 6.507 281.874 -25.334 -2.417 116.429 1594.308 -12.991 640.006 -94.441 -8.320 184.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6040.400S 2017-06-17T23:29:27.000+02:00 -100.71888 -18.80334 -18.80322 -14.21446 -14.08337 -14.06273 -14.05514 -14.04419 -14.04342 -9.99984 -9.99627 -9.99612 -9.99528 -9.98738 -9.98487 -9.98426 -9.97881 -9.97801 -9.97706 -9.96002 -9.95152 -9.94678 -9.94513 -9.94440 -9.94365 -9.94219 -9.94099 -9.19772 -7.02385 -7.00991 -7.00886 -1.11219 -0.96285 -0.95700 -0.92860 -0.86644 -0.86546 -0.84487 -0.81558 -0.79480 -0.77995 -0.77250 -0.75261 -0.72517 -0.71751 -0.70282 -0.68598 -0.66681 -0.64129 -0.60346 -0.58891 -0.58582 -0.55585 -0.53755 -0.53222 -0.51329 -0.50915 -0.50177 -0.48822 -0.48101 -0.47224 -0.47192 -0.46546 -0.45844 -0.44315 -0.43613 -0.43000 -0.42660 -0.42355 -0.41616 -0.41289 -0.40904 -0.40761 -0.40733 -0.39415 -0.37998 -0.37785 -0.37498 -0.35602 -0.35122 -0.34206 -0.33055 -0.32976 -0.32666 -0.32582 -0.32010 -0.31967 -0.31715 -0.31240 -0.30152 -0.28222 -0.27185 -0.26696 -0.26252 -0.25988 -0.24812 -0.24157 -0.21346 -0.20115 -0.15442 -0.12341 -0.07513 -0.07294 -0.05390 -0.04867 -0.04319 -0.04030 -0.03521 -0.03170 -0.02418 0.02516 0.02939 0.04371 0.04737 0.06173 0.06631 0.07363 0.08032 0.08172 0.08391 0.09271 0.09346 0.10313 0.10981 0.11114 0.12252 0.12541 0.13201 0.13403 0.13933 0.14030 0.14826 0.15234 0.15559 0.15948 0.16509 0.17418 0.17905 0.18879 0.19248 0.19956 0.20008 0.20743 0.22060 0.23168 0.23695 0.24400 0.24831 0.25614 0.26158 0.26742 0.27017 0.27739 0.28118 0.28878 0.28921 0.29192 0.29698 0.30410 0.30562 0.30743 0.30945 0.31106 0.31315 0.31687 0.32064 0.33738 0.34147 0.34330 0.34769 0.35022 0.35875 0.36401 0.36987 0.37124 0.37246 0.37674 0.38048 0.38171 0.38430 0.38971 0.39346 0.39615 0.40706 0.41279 0.41546 0.42210 0.42850 0.43152 0.43998 0.44526 0.45058 0.46652 0.47469 0.47813 0.49233 0.50063 0.50557 0.51282 0.52424 0.53059 0.55137 0.55949 0.56121 0.57661 0.57926 0.58348 0.58751 0.59192 0.59640 0.60102 0.60974 0.61583 0.61974 0.62331 0.63254 0.64928 0.65933 0.66628 0.67621 0.68502 0.69915 0.70561 0.72630 0.73203 0.73299 0.75030 0.75859 0.77901 0.81180 0.81430 0.82742 0.83162 0.84649 0.87936 0.88226 0.88979 0.89546 0.90060 0.91222 0.91812 0.93253 0.95255 0.95976 0.96351 0.97566 1.00892 1.01361 1.01961 1.02199 1.04704 1.07008 1.07391 1.08024 1.08687 1.11998 1.12870 1.15327 1.16837 1.22126 1.23994 1.24525 1.25097 1.26421 1.27917 1.28438 1.30572 1.34855 1.36152 1.41589 1.45894 1.46011 1.47296 1.52196 1.54795 1.56275 1.74578 5.86387 5.89944 5.90932 8.82365 22.22192 22.25852 22.39735 22.41608 22.49390 22.50781 22.53486 22.54198 22.54699 22.55645 22.59114 22.59984 22.61308 22.62564 22.67541 22.69660 22.74061 22.74644 31.33896 31.45206 31.45583 31.46627 31.51210 31.57210 41.44456 41.55352 217.72757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N N N N N C 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 -0.004935 -0.206360 -0.205908 -0.150100 -0.097616 -0.092604 0.004526 0.004082 0.020008 -0.429751 -0.431501 0.464377 -0.422569 -0.422821 -0.339811 -0.321824 -0.375372 -0.315498 0.147965 -0.145417 -0.145721 0.284479 -0.256165 -0.243251 0.411502 -0.369539 -0.362482 0.247946 0.257735 0.257917 0.249100 0.251503 0.286391 0.284853 0.252005 0.239820 0.238574 0.257053 0.290819 0.287297 0.312205 0.289092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C -0.004935 -0.206360 -0.205908 -0.150100 -0.097616 -0.092604 0.004526 0.004082 0.020008 0.075929 0.075516 0.464377 0.115325 0.114037 -0.099991 -0.083251 -0.118319 -0.024679 0.147965 -0.145417 -0.145721 0.284479 -0.256165 0.044046 0.411502 -0.057334 -0.073391 0.00000 2.84261783e+00 -3.88950149e-01 -2.63285876e-01 7.37036610e+02 6.50722358e+00 2.81874001e+02 -2.53335579e+01 -2.41682104e+00 1.16429285e+02 -2.7104 -0.8444 0.0006 0.0010 0.0013 4.7808 7.5688 21.5761 23.5560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4631 21.5128 23.5137 32.7517 40.9256 45.1031 47.8956 60.2664 78.6032 105.8361 110.8349 135.7441 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