Gaussian 09 GINC-KIMIK2131 CBGUSER 000033036 EM64L-G09RevD.01 2-May-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 255.63759999999985 0 1 AuxInfo=1/0/N:12,13,16,19,11,9,10,14,15,5,18,6,7,17,4,8,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s8;s2;s2;s9;s10;s11;s1s14s15;s3;s16s18;s4;s5;s5;s6;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30636.inp" -scrdir="/scratch/" chk=000033036.chk nprocshared=8 mem=31GB #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 000033036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 17 6 12 13 8 18 5 7 8 20 6 21 22 23 24 9 10 11 14 25 15 26 16 27 28 29 30 31 32 33 17 34 17 35 19 36 19 37 38 1.721 1.459 1.4636 1.4636 1.3383 1.3519 1.5513 1.5258 1.5234 1.0999 1.5331 1.0977 1.0962 1.0982 1.0967 1.378 1.378 1.3708 1.395 1.0857 1.3949 1.0828 1.3904 1.0836 1.0939 1.0961 1.0969 1.0959 1.0956 1.096 1.3948 1.0869 1.3949 1.087 1.3905 1.0858 1.3855 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 8 5 5 5 7 7 8 4 4 4 6 6 21 2 2 2 5 5 23 4 4 9 3 3 4 7 7 14 7 7 15 8 8 16 2 2 2 28 28 29 2 2 2 31 31 32 9 9 17 10 10 17 11 11 19 1 1 14 3 3 19 16 16 18 2 2 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 18 7 8 20 8 20 20 6 21 22 21 22 22 5 23 24 23 24 24 9 10 10 4 11 11 14 25 25 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 17 35 35 19 36 36 14 15 15 19 37 37 18 38 38 110.583 110.5904 110.3243 115.1967 113.13 113.6704 105.5895 111.2253 104.4923 108.0074 112.5315 110.0644 111.2647 104.9309 112.0361 105.5772 110.1953 111.1466 110.4303 109.0291 109.6813 106.2713 118.7684 118.752 122.4795 115.4531 126.3466 118.2003 118.7567 121.7583 119.4849 118.761 123.8148 117.4114 116.7756 122.9804 120.244 112.2839 112.416 110.1928 109.0698 104.913 107.5966 110.5383 110.6127 112.1681 106.5114 108.3957 108.4152 120.0044 119.1925 120.8031 120.0029 119.2294 120.7671 119.7388 120.1356 120.1256 120.0036 120.001 119.9954 124.0324 115.171 120.7966 117.91 120.9999 121.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 18 18 8 8 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 7 7 20 20 4 4 4 21 21 21 22 22 22 4 4 10 10 4 4 9 9 3 3 4 4 7 7 25 25 7 7 26 26 8 8 27 27 9 9 34 34 10 10 35 35 11 11 36 36 3 3 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 8 8 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 23 24 5 23 24 28 29 30 28 29 30 31 32 33 31 32 33 4 11 19 37 6 21 22 6 21 22 6 21 22 9 10 9 10 9 10 3 11 3 11 3 11 2 23 24 2 23 24 2 23 24 14 25 14 25 15 26 15 26 16 27 16 27 17 34 17 34 17 35 17 35 19 36 19 36 1 15 1 15 1 14 1 14 18 38 18 38 16 38 16 38 -61.768 59.214 176.9026 175.7238 -63.2941 54.3944 70.2555 -53.1796 -173.1896 -167.081 69.4839 -50.5261 -59.3777 -177.099 61.723 177.9632 60.2419 -60.9361 -179.9968 -0.0103 0.0005 -179.9977 177.0117 -66.3411 50.3332 -54.8844 61.7627 178.4371 63.3274 179.9746 -63.3511 -150.0589 30.0063 80.5776 -99.3571 -35.7129 144.3524 -64.8188 115.1936 64.258 -115.7295 178.371 -1.6166 -59.3541 178.4056 62.4206 -179.0259 58.7338 -57.2512 66.9102 -55.3301 -171.3151 -179.9261 0.0076 0.0061 179.9397 179.936 1.2709 0.0038 -178.6612 0.0127 -179.9718 179.9988 0.0143 -0.0107 179.965 -179.9459 0.0297 -0.0091 -179.7145 178.7415 -0.9638 -0.0051 179.9904 179.9799 -0.0246 179.9545 0.0055 -0.0207 -179.9697 -179.9445 0.0045 -0.2438 179.7053 -0.0032 179.9997 -179.9988 0.0042 0.0058 -179.9971 -179.996 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10934 LenP2D= 35166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.62D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00246 0.00300 0.00498 0.00624 0.00835 0.00856 0.01664 0.02026 0.02143 0.02157 0.02160 0.02174 0.02210 0.02218 0.02241 0.02246 0.02265 0.02300 0.02313 0.02348 0.02388 0.02480 0.02527 0.02561 0.03762 0.04214 0.04754 0.05033 0.05154 0.05567 0.06198 0.07075 0.07095 0.07467 0.07515 0.08326 0.09573 0.12091 0.13057 0.15052 0.15518 0.15811 0.15968 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16025 0.16030 0.16088 0.16136 0.16524 0.16901 0.17881 0.18770 0.20511 0.21959 0.22024 0.22200 0.22332 0.22974 0.24328 0.24699 0.24995 0.25367 0.26713 0.27332 0.27739 0.29844 0.30738 0.32117 0.33827 0.33919 0.34002 0.34043 0.34101 0.34121 0.34138 0.34160 0.34183 0.34468 0.34546 0.35166 0.35196 0.35300 0.35328 0.35437 0.35529 0.35584 0.35757 0.36491 0.36878 0.38553 0.42514 0.43233 0.44339 0.45170 0.46483 0.46719 0.47337 0.48934 0.49343 0.50015 0.55035 0.56322 RFO step: Lambda=-2.88225184D-08. 1 2 3 0.00176685 0.00000194 0.00000000 0.00000120 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.45694 2.80716 2.79247 2.79261 2.59231 2.57718 2.94194 2.89888 2.89160 2.08973 2.91638 2.08917 2.09098 2.11968 2.09096 2.67871 2.68355 2.67985 2.67291 2.07265 2.66793 2.07001 2.66826 2.06881 2.08543 2.11727 2.08781 2.08718 2.08847 2.11677 2.65798 2.06733 2.66162 2.06757 2.67187 2.07006 2.67039 2.07229 2.06839 1.97218 1.95236 1.94748 2.06650 1.93270 1.94403 1.86637 1.95208 1.89578 1.86905 1.96983 1.90123 1.89854 1.88875 1.93221 1.87047 1.98241 1.94227 1.87601 1.89505 1.89949 1.86454 2.09780 2.11688 2.06811 2.04916 2.12213 2.11188 2.11799 2.08809 2.07711 2.11212 2.07883 2.09210 2.08602 2.08629 2.11087 1.92751 1.97221 1.91191 1.88221 1.88157 1.88575 1.91324 1.91597 1.97803 1.88690 1.88507 1.88221 2.06801 2.11130 2.10387 2.07415 2.10843 2.10060 2.07572 2.10242 2.10504 2.07823 2.07896 2.12599 2.15407 2.02191 2.10720 2.06189 2.12016 2.10114 -1.17004 0.97493 3.01084 2.89777 -1.24044 0.79547 1.03782 -1.07212 3.10766 -3.02742 1.14582 -0.95758 -0.99215 -3.06234 1.11521 3.06238 0.99219 -1.11345 -3.12372 0.01085 -0.00488 3.13851 2.97473 -1.21023 0.82315 -1.12438 0.97384 3.00722 0.91219 3.01041 -1.23939 -1.93145 1.17965 2.17222 -0.99987 0.11310 -3.05899 -0.84263 2.30594 1.33059 -1.80402 -2.87757 0.27100 -0.96772 -3.13844 1.12128 -3.07309 1.03938 -0.98409 1.16506 -1.00565 -3.02912 3.10967 -0.03081 -0.00227 3.14044 -3.11163 0.04770 -0.00003 -3.12388 -0.01026 3.12736 3.12406 -0.02150 0.00204 -3.14126 -3.14066 -0.00077 0.00247 -3.13820 3.12619 -0.01448 0.00339 -3.14072 -3.13418 0.00490 3.14119 0.00050 0.00130 -3.13939 3.13977 -0.00272 -0.00275 3.13794 0.00231 -3.14150 -3.13677 0.00261 -0.00168 -3.14108 3.13804 -0.00136 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00009 0.00021 0.00013 -0.00008 -0.00014 0.00015 0.00004 -0.00009 -0.00004 0.00003 -0.00009 0.00012 0.00001 0.00001 -0.00005 -0.00009 -0.00001 -0.00001 -0.00007 0.00007 -0.00006 0.00011 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00007 0.00013 -0.00006 0.00000 0.00003 0.00003 0.00004 -0.00006 -0.00003 0.00002 0.00012 -0.00008 -0.00007 -0.00004 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00006 -0.00003 0.00010 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00172 0.00175 0.00175 0.00199 0.00202 0.00203 0.00048 0.00041 0.00042 0.00018 0.00012 0.00012 0.00025 0.00025 0.00016 0.00042 0.00042 0.00033 -0.00003 -0.00004 0.00021 -0.00015 0.00018 0.00025 0.00011 0.00027 0.00034 0.00020 0.00017 0.00024 0.00010 -0.00050 -0.00077 -0.00046 -0.00073 -0.00031 -0.00058 -0.00098 -0.00097 -0.00098 -0.00097 -0.00109 -0.00108 0.00099 0.00094 0.00102 0.00088 0.00082 0.00091 0.00100 0.00095 0.00103 -0.00023 -0.00023 0.00003 0.00003 0.00018 0.00037 -0.00008 0.00011 -0.00008 -0.00013 -0.00009 -0.00014 0.00001 -0.00006 0.00001 -0.00006 0.00009 0.00000 -0.00010 -0.00019 0.00004 0.00008 0.00009 0.00013 -0.00004 0.00000 0.00003 0.00007 -0.00001 -0.00005 0.00008 0.00004 0.00011 0.00016 0.00007 0.00012 -0.00025 -0.00030 0.00013 0.00008 3.45720 2.80712 2.79247 2.79256 2.59225 2.57716 2.94190 2.89893 2.89164 2.08976 2.91634 2.08921 2.09095 2.11974 2.09096 2.67864 2.68356 2.67975 2.67295 2.07264 2.66797 2.06998 2.66830 2.06878 2.08540 2.11726 2.08781 2.08719 2.08848 2.11677 2.65793 2.06732 2.66158 2.06756 2.67185 2.07005 2.67040 2.07228 2.06839 1.97224 1.95218 1.94735 2.06647 1.93267 1.94394 1.86658 1.95221 1.89570 1.86891 1.96998 1.90127 1.89845 1.88870 1.93223 1.87038 1.98253 1.94228 1.87602 1.89500 1.89940 1.86453 2.09779 2.11682 2.06818 2.04910 2.12223 2.11183 2.11795 2.08812 2.07711 2.11208 2.07885 2.09212 2.08595 2.08642 2.11081 1.92751 1.97224 1.91194 1.88225 1.88151 1.88572 1.91326 1.91609 1.97795 1.88683 1.88503 1.88226 2.06797 2.11131 2.10391 2.07409 2.10844 2.10065 2.07573 2.10241 2.10504 2.07817 2.07892 2.12609 2.15404 2.02193 2.10722 2.06190 2.12015 2.10113 -1.16832 0.97668 3.01260 2.89977 -1.23841 0.79750 1.03830 -1.07171 3.10807 -3.02724 1.14594 -0.95746 -0.99190 -3.06209 1.11537 3.06280 0.99261 -1.11312 -3.12375 0.01081 -0.00467 3.13835 2.97491 -1.20998 0.82326 -1.12411 0.97418 3.00742 0.91237 3.01066 -1.23929 -1.93195 1.17888 2.17176 -1.00060 0.11279 -3.05957 -0.84360 2.30498 1.32961 -1.80499 -2.87866 0.26992 -0.96673 -3.13750 1.12230 -3.07221 1.04021 -0.98318 1.16607 -1.00470 -3.02809 3.10944 -0.03104 -0.00224 3.14047 -3.11144 0.04807 -0.00011 -3.12378 -0.01035 3.12723 3.12397 -0.02164 0.00205 -3.14132 -3.14065 -0.00083 0.00256 -3.13820 3.12609 -0.01466 0.00343 -3.14063 -3.13409 0.00503 3.14115 0.00050 0.00133 -3.13932 3.13976 -0.00277 -0.00266 3.13798 0.00243 -3.14134 -3.13669 0.00273 -0.00193 -3.14138 3.13817 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.007885 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.615816e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 17 6 12 13 8 18 5 7 8 20 6 21 22 23 24 9 10 11 14 25 15 26 16 27 28 29 30 31 32 33 17 34 17 35 19 36 19 37 38 1.8293 1.4855 1.4777 1.4778 1.3718 1.3638 1.5568 1.534 1.5302 1.1058 1.5433 1.1055 1.1065 1.1217 1.1065 1.4175 1.4201 1.4181 1.4144 1.0968 1.4118 1.0954 1.412 1.0948 1.1036 1.1204 1.1048 1.1045 1.1052 1.1201 1.4065 1.094 1.4085 1.0941 1.4139 1.0954 1.4131 1.0966 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 8 5 5 5 7 7 8 4 4 4 6 6 21 2 2 2 5 5 23 4 4 9 3 3 4 7 7 14 7 7 15 8 8 16 2 2 2 28 28 29 2 2 2 31 31 32 9 9 17 10 10 17 11 11 19 1 1 14 3 3 19 16 16 18 2 2 2 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 18 7 8 20 8 20 20 6 21 22 21 22 22 5 23 24 23 24 24 9 10 10 4 11 11 14 25 25 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 17 35 35 19 36 36 14 15 15 19 37 37 18 38 38 112.9976 111.862 111.5826 118.4015 110.7354 111.3849 106.9353 111.8459 108.6203 107.0885 112.8628 108.9326 108.7783 108.2172 110.7073 107.1701 113.5836 111.2839 107.4876 108.5783 108.8327 106.8303 120.1954 121.2884 118.4938 117.4083 121.5889 121.0016 121.3516 119.6389 119.0095 121.0154 119.108 119.8688 119.52 119.5356 120.944 110.4384 112.9991 109.5445 107.8427 107.8061 108.0458 109.6205 109.7768 113.3328 108.1111 108.0068 107.8427 118.4885 120.9687 120.5428 118.8398 120.8044 120.3558 118.9301 120.4598 120.61 119.0739 119.1156 121.8105 123.4192 115.8469 120.7338 118.1374 121.4761 120.3864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 18 18 8 8 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 7 7 20 20 4 4 4 21 21 21 22 22 22 4 4 10 10 4 4 9 9 3 3 4 4 7 7 25 25 7 7 26 26 8 8 27 27 9 9 34 34 10 10 35 35 11 11 36 36 3 3 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 8 8 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 5 23 24 5 23 24 28 29 30 28 29 30 31 32 33 31 32 33 4 11 19 37 6 21 22 6 21 22 6 21 22 9 10 9 10 9 10 3 11 3 11 3 11 2 23 24 2 23 24 2 23 24 14 25 14 25 15 26 15 26 16 27 16 27 17 34 17 34 17 35 17 35 19 36 19 36 1 15 1 15 1 14 1 14 18 38 18 38 16 38 16 -67.0384 55.8596 172.5086 166.0303 -71.0718 45.5773 59.4627 -61.4282 178.0556 -173.4583 65.6508 -54.8654 -56.8462 -175.459 63.8966 175.4614 56.8485 -63.7958 -178.9761 0.6216 -0.2793 179.8232 170.4395 -69.3413 47.1631 -64.4223 55.7969 172.3012 52.2648 172.484 -71.0116 -110.6637 67.589 124.4589 -57.2884 6.4801 -175.2673 -48.2789 132.1209 76.2372 -103.363 -164.8727 15.5272 -55.4463 -179.8191 64.2446 -176.075 59.5522 -56.384 66.7533 -57.6196 -173.5558 178.171 -1.7651 -0.13 179.934 -178.2832 2.7332 -0.0016 -178.9852 -0.5879 179.1848 178.9954 -1.2319 0.117 -179.9807 -179.9466 -0.0443 0.1413 -179.8055 179.1173 -0.8295 0.1942 -179.9497 -179.5753 0.2809 179.9771 0.0289 0.0743 -179.8739 179.8957 -0.1561 -0.1573 179.7909 0.1325 -179.9946 -179.7234 0.1495 -0.0964 -179.9708 179.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.63759999999985 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3.763781 2.211188 3.070430 3.756442 3.596332 5.491225 4.886286 0.000000 9.353215 2.175484 6.214867 4.506334 3.548811 2.795316 5.484863 5.531558 5.789243 6.469488 6.145872 1.120410 2.798283 6.958415 7.536776 7.319437 7.729715 7.327698 7.861664 4.128052 4.369007 3.197989 2.580622 3.750411 5.370151 6.609588 5.935213 1.797462 0.000000 9.275991 2.120519 6.388721 4.404887 4.057536 3.419544 5.385510 5.382496 5.398632 6.630038 5.628627 1.104820 2.653683 6.626230 7.668993 6.849542 7.645009 7.436250 7.685819 3.627465 5.097571 3.836098 3.751261 4.211878 4.687911 6.950237 5.117100 1.784418 1.800794 0.000000 10.482880 2.121292 4.831936 4.330273 4.036542 2.680098 5.852413 4.213390 6.570826 6.796909 4.161641 3.397559 1.104488 7.978777 8.164194 4.773804 8.659281 5.330673 5.339791 3.979727 4.655090 4.715356 3.193201 2.311056 6.201117 6.611191 4.122292 4.230420 3.814368 3.650867 0.000000 10.691999 2.123783 6.095791 4.889142 4.634836 3.409434 6.269318 5.206710 6.639474 7.430838 5.096506 2.672861 1.105169 8.020687 8.689750 5.951063 8.924898 6.785106 6.762788 4.204461 5.508554 4.963852 3.833583 3.583578 6.021632 7.481450 4.694061 3.658008 3.133780 2.402666 1.788909 0.000000 10.940613 2.179412 5.916813 5.062652 4.289987 2.798996 6.478553 5.376819 7.109758 7.411187 5.638781 2.788218 1.120149 8.465038 8.719248 6.420046 9.163557 6.626302 6.890520 4.723354 4.922708 4.632663 2.719019 2.958354 6.712338 7.264448 5.561007 3.818648 2.678899 3.086672 1.799870 1.798544 0.000000 2.926058 6.926007 6.545493 4.746921 5.634761 6.922959 3.462224 5.770117 2.188587 3.925144 6.264181 6.666069 8.313190 1.093983 3.448519 7.429662 2.176942 7.618439 8.054778 4.705964 6.083434 5.217510 7.621413 7.515266 2.509360 5.020451 5.974503 5.665370 7.439394 6.948680 8.649328 8.501127 9.084729 0.000000 2.925558 7.590562 4.924821 4.758304 5.222901 6.730057 3.458683 5.158242 3.918085 2.184575 6.195989 7.860976 8.931907 3.447046 1.094113 6.914302 2.176795 5.763430 6.724431 5.598949 4.808382 5.201715 7.209394 6.972602 5.014842 2.517695 6.660204 7.023500 8.378981 8.641078 8.953033 9.595906 9.503396 4.345980 0.000000 9.316842 5.811722 3.928493 4.745740 5.824232 5.782202 5.572611 3.442759 6.260801 6.128256 2.182163 7.081842 5.971675 7.326008 7.207225 1.095427 7.727487 3.427926 2.185486 4.714402 6.080080 6.773447 6.798978 5.076215 6.213805 5.954625 2.530232 7.203139 7.973584 7.314065 5.178990 6.242527 6.917282 8.015872 7.825128 0.000000 8.486943 6.259938 2.089608 4.570606 4.855413 5.199160 5.119926 3.321690 6.448573 4.729957 3.859284 7.494086 6.759435 7.288996 5.805027 3.429960 6.989760 1.096608 2.187075 5.411209 4.250344 5.857895 5.757250 4.418092 7.002126 3.834090 4.952926 7.441079 7.986803 8.278583 6.077104 7.618510 7.258424 8.326440 5.918185 4.353228 0.000000 9.635102 6.787908 3.423978 5.417717 6.143822 6.201735 6.134594 3.888505 7.202326 6.152235 3.438943 8.160249 6.983959 8.139289 7.213429 2.193908 8.122037 2.181660 1.094545 5.868185 5.936935 7.205545 6.997900 5.293688 7.496350 5.569060 4.362421 8.253025 8.849198 8.677538 6.092002 7.583835 7.686636 9.030867 7.514706 2.543204 2.527183 0.000000 0.4543841 0.1864570 0.1470648 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= 226 227 228 228 229 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10859 LenP2D= 34724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1189.19441143464 -1189.29158081679 -0.097169382149 -1189.49434397214 -0.202763155352 -1189.49989122938 -0.005547257234 -1189.53009313661 -0.030201907237 -1189.53107447237 -0.000981335754 -1189.53113223073 -0.000057758366 -1189.53115799959 -0.000025768861 -1189.53116036895 -0.000002369356 -1189.53117674261 -0.000016373662 -1189.53117718200 -0.000000439387 -1189.53117703173 0.000000150272 -1189.53117739717 -0.000000365439 -1189.53117740385 -0.000000006682 -1189.53117740481 -0.000000000963 -1189.53117740488 -0.000000000072 -1189.53117740490 -0.000000000016 -1189.53117740 17 1.185832616668e+03 -5.778264827892e+03 1.908178186419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67214562e+00 4.72701444e-02 -3.65009522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047972496 -0.001472026 -0.000917830 -0.006023967 -0.001053363 -0.008435517 0.000820888 -0.011164382 0.013586811 0.003067886 0.015894613 -0.006059237 -0.003128971 -0.017110827 0.011062517 0.014421597 -0.003194565 -0.004167705 -0.050863637 0.002552271 0.010789907 0.024136363 0.054407173 0.006425667 0.014557395 -0.002473148 -0.012418507 0.022034029 -0.000141968 0.014081343 -0.015778723 -0.013679031 -0.020684847 0.001693894 0.002626098 -0.015416171 -0.002338663 -0.006319587 -0.008910685 0.006049748 -0.003311199 -0.015934835 0.007701877 0.002004488 0.012752485 -0.012842640 -0.008264000 -0.017955128 -0.031347501 0.001043779 0.001139901 0.009483779 -0.006060081 0.022495376 -0.007070322 -0.013075353 -0.002618348 -0.007082334 -0.000929669 -0.004152393 0.004066026 -0.004610885 0.004942740 0.002281143 0.004251424 -0.003464888 -0.004105620 0.009487615 0.011602192 -0.002383498 -0.005865038 -0.002251647 -0.004630690 -0.000566560 -0.004628882 -0.006655277 0.000713021 0.002641037 0.000219775 0.006894823 -0.001977386 0.006361425 -0.001629954 0.002431378 -0.001616490 0.009613144 0.011083930 -0.004786313 0.000862464 -0.004332735 -0.000674368 -0.005905568 0.002647323 -0.001170790 0.003504559 -0.005332069 -0.008208488 0.008209394 0.009651430 0.005281523 -0.000718275 -0.003787407 0.005387577 0.000428502 0.003482769 -0.004054238 -0.002895186 -0.005204520 0.001200846 -0.005474361 0.006376131 -0.001975736 -0.006578344 0.001457801 0.054407173 0.012094274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.55801215066 -1189.55802452350 -0.000012372836 -1189.55802436602 0.000000157483 -1189.55802462708 -0.000000261064 -1189.55802464254 -0.000000015458 -1189.55802464569 -0.000000003148 -1189.55802464599 -0.000000000305 -1189.55802464598 0.000000000013 -1189.55802464601 -0.000000000034 -1189.55802465 9 1.184448449481e+03 -5.714189636314e+03 1.876945149416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -100.694098 -14.000751 -13.989262 -9.959621 -9.947492 -9.940881 -9.928617 -9.920529 -9.917591 -9.916493 -9.914502 -9.914480 -9.912671 -9.910784 -9.909640 -9.909606 -9.908666 -9.903938 -9.890303 -9.173134 -6.998791 -6.985211 -6.984914 -0.868952 -0.833693 -0.801681 -0.761469 -0.734502 -0.727634 -0.685522 -0.681601 -0.665735 -0.635417 -0.617251 -0.578847 -0.572796 -0.555896 -0.548399 -0.522026 -0.502633 -0.468919 -0.455641 -0.439855 -0.428652 -0.419417 -0.415926 -0.413162 -0.403477 -0.400184 -0.382384 -0.381950 -0.375996 -0.367300 -0.355381 -0.349776 -0.343962 -0.342804 -0.337301 -0.326572 -0.323371 -0.320232 -0.311432 -0.300688 -0.288703 -0.286702 -0.274514 -0.262110 -0.260212 -0.236683 -0.230804 -0.211738 -0.204158 -0.161428 -0.066379 -0.053741 -0.042080 -0.034265 -0.007124 0.070383 0.075078 0.092707 0.093686 0.097243 0.101142 0.104037 0.109772 0.120261 0.122597 0.124420 0.133626 0.136816 0.141497 0.150127 0.152623 0.158390 0.164058 0.169531 0.175330 0.176480 0.181124 0.189292 0.191457 0.200126 0.208204 0.215099 0.222414 0.225266 0.231078 0.233909 0.238974 0.246637 0.252675 0.267865 0.271259 0.281468 0.290204 0.291728 0.301545 0.305015 0.308287 0.318172 0.326699 0.327234 0.338446 0.342316 0.346233 0.349312 0.352819 0.360848 0.362158 0.364072 0.368898 0.375424 0.382881 0.387685 0.392243 0.396090 0.399322 0.407903 0.410084 0.416574 0.423919 0.435914 0.444563 0.461632 0.467502 0.474790 0.476738 0.478179 0.496666 0.505592 0.524448 0.539344 0.557159 0.578597 0.587357 0.590944 0.604215 0.612047 0.614462 0.636045 0.641069 0.647734 0.656644 0.690537 0.696642 0.702745 0.714731 0.724098 0.739908 0.748063 0.770340 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97450 1.01052 1.08619 0.92830 1.78193 1.80263 1.80305 0.22896 0.22784 0.22747 0.65795 0.91620 0.92517 0.57220 0.98412 0.97661 1.15941 0.83094 0.83247 0.73208 0.93962 1.01106 1.05524 0.10757 0.18296 0.24405 1.15973 0.83028 0.88155 0.77505 0.89014 0.97497 1.06428 0.28584 0.05016 0.15623 1.17425 0.81390 0.71639 0.71091 0.86321 0.85974 0.92686 0.00371 0.05859 0.18161 1.17430 0.81413 0.72450 0.65043 0.86757 0.89541 0.89392 0.07730 0.20830 0.17797 1.17436 0.81415 0.72992 0.64027 0.88806 0.92215 0.81010 0.09679 0.21050 0.08781 1.17442 0.81391 0.75433 0.41720 0.89696 0.79420 0.88166 -0.16627 0.11904 -0.19440 1.17446 0.81389 0.76810 0.40401 0.78133 0.89277 0.86478 0.17797 -0.04783 -0.04579 1.17440 0.81402 0.75212 0.55815 0.91457 0.80069 0.89471 0.11527 0.24041 0.19593 1.17438 0.81399 0.75317 0.56017 0.91646 0.79485 0.90338 0.01686 0.21935 0.20647 1.17438 0.81404 0.75461 0.53274 0.79089 0.89764 0.92828 0.19085 0.06948 0.19171 1.17429 0.81434 0.73322 0.68986 0.93265 0.81130 0.93103 0.20844 0.11122 0.21889 1.17431 0.81432 0.73497 0.68063 0.79131 0.94260 0.93695 0.08522 0.22591 0.22045 1.17438 0.81408 0.75239 0.52198 0.91795 0.80636 0.89311 0.01664 0.20064 0.11099 1.17438 0.81406 0.75158 0.53458 0.92566 0.80323 0.88859 0.03698 0.20076 0.10257 1.17445 0.81414 0.76013 0.51192 0.77370 0.89724 0.92384 0.21570 0.05130 0.06178 1.17452 0.81398 0.75055 0.65121 0.74102 0.85854 0.92912 -0.04793 0.19537 0.04364 1.17443 0.81416 0.76971 0.49649 0.77639 0.85286 0.95084 0.20675 0.15940 0.17798 1.17440 0.81417 0.75554 0.51527 0.79465 0.91412 0.90347 0.21211 0.15702 -0.05505 0.51252 0.25109 0.51015 0.24228 0.51506 0.25960 0.51118 0.29812 0.51576 0.25473 0.51580 0.24716 0.51005 0.21087 0.51413 0.24606 0.51523 0.25138 0.50823 0.30044 0.51332 0.26678 0.51364 0.25887 0.51338 0.26846 0.50883 0.30243 0.51218 0.23654 0.51212 0.23725 0.51500 0.24790 0.51690 0.24499 0.51349 0.25538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071525 -0.095404 -0.068243 -0.309166 -0.483828 -0.374115 0.508949 0.216311 -0.460247 -0.359075 -0.344613 -0.625241 -0.606670 -0.208532 -0.232390 -0.184187 -0.110018 -0.379009 -0.185697 0.236395 0.247562 0.225345 0.190698 0.229512 0.237044 0.279078 0.239813 0.233388 0.191335 0.219906 0.227489 0.218161 0.188736 0.251274 0.250627 0.237094 0.238116 0.231128 0.00000 -1.71179006e+00 -1.66477699e-01 -3.50546275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3509 -0.4231 -0.8910 4.4613 -131.3770 -109.2907 -114.6051 1.8491 2.4158 -3.3743 -12.9528 9.1336 3.8192 1.8491 2.4158 -3.3743 -190.5873 -68.4901 -6.8034 -66.8420 -21.2095 1.1238 -22.8439 -16.4443 0.5194 -11.4998 -6953.8783 -2433.2039 -700.3516 -79.2783 146.3709 80.3396 110.0942 99.4953 120.8095 -1448.8618 -1145.5449 -506.5916 15.4955 33.4788 16.7709 0 -1189.5580246 2.731E-9 1.539E-5 -9.6300535,6.7905907,2.8394628,1.374764,1.7960909,-2.5086958 C01 [X(C16H19Cl1N2)] -1.7117901 -0.1664777 -0.3505463 @ 0.000043432 0.000000307 0.000000042 0.000009702 -0.000008630 0.000003025 0.000014588 0.000002871 -0.000013833 -0.000013429 0.000009732 0.000013981 -0.000010531 -0.000016531 -0.000000962 -0.000003180 0.000013708 -0.000019348 0.000050545 -0.000003842 -0.000029437 -0.000035907 -0.000028072 0.000008516 -0.000039013 -0.000003103 0.000013831 -0.000021018 0.000007129 0.000018485 0.000028731 0.000052255 0.000014433 0.000001454 -0.000007705 -0.000001248 0.000011326 0.000017286 -0.000004718 0.000032846 0.000001137 0.000009494 0.000026914 -0.000000517 -0.000004336 -0.000006831 -0.000020067 0.000013442 -0.000071495 0.000002038 0.000002972 -0.000013780 0.000010328 0.000016697 0.000000638 0.000005569 -0.000004682 0.000001653 -0.000005083 -0.000015554 0.000005828 0.000008521 0.000009347 -0.000000118 -0.000005996 -0.000004931 -0.000012771 0.000004649 0.000004890 0.000009567 -0.000008118 0.000002886 0.000003969 -0.000007746 -0.000001925 0.000001555 0.000002919 -0.000003444 -0.000005104 -0.000017792 -0.000000366 -0.000010615 -0.000003678 -0.000013449 -0.000001898 0.000001605 -0.000010902 0.000004414 0.000001349 -0.000009661 -0.000003347 -0.000002100 -0.000001495 -0.000004196 -0.000005858 -0.000009222 0.000003344 0.000000472 -0.000001718 -0.000002548 -0.000007215 -0.000002026 -0.000003580 0.000005508 0.000003088 0.000001476 -0.000001191 0.000007236 0.000004831 0.000005841 0.000003446 0.000002544 0.000000016 0.000007450 255.63759999999985 AuxInfo=1/0/N:12,13,16,19,11,9,10,14,15,5,18,6,7,17,4,8,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s8;s2;s2;s9;s10;s11;s1s14s15;s3;s16s18;s4;s5;s5;s6;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033036 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.63759999999985 0 1 AuxInfo=1/0/N:12,13,16,19,11,9,10,14,15,5,18,6,7,17,4,8,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s8;s2;s2;s9;s10;s11;s1s14s15;s3;s16s18;s4;s5;s5;s6;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31957.inp" -scrdir="/scratch/" chk=000033036-Freq.chk nprocshared=8 mem=31GB #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 000033036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000052 0.068349 0.017859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.306869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.2380264256 236 544 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63759999999985 AuxInfo=1/0/N:12,13,16,19,11,9,10,14,15,5,18,6,7,17,4,8,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s8;s2;s2;s9;s10;s11;s1s14s15;s3;s16s18;s4;s5;s5;s6;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.838581 0.000000 7.178423 4.498031 0.000000 6.185850 3.035952 2.481079 0.000000 6.871613 2.534325 2.946836 1.556806 0.000000 8.382061 1.485483 3.531315 2.583081 1.543284 0.000000 4.652307 4.390696 3.186186 1.534023 2.543217 3.923206 0.000000 6.929733 3.676703 1.371793 1.530167 2.549958 3.109748 2.538023 0.000000 4.110810 4.938104 4.520288 2.559275 3.565038 4.829061 1.417511 3.663230 0.000000 4.112717 5.460040 3.167382 2.575375 3.195788 4.674899 1.420075 3.114142 2.438563 0.000000 7.685892 4.081799 2.435347 2.566668 3.733840 3.944173 3.510248 1.418117 4.297038 4.245787 0.000000 8.741860 1.477713 5.614544 3.711041 3.087637 2.470937 4.729676 4.750534 4.957294 5.858410 5.241262 0.000000 10.272147 1.477783 5.289064 4.299490 3.832231 2.454665 5.747565 4.566147 6.323001 6.781119 4.677771 2.444181 0.000000 2.797411 6.304601 5.529831 3.869617 4.755681 6.124732 2.469075 4.856931 1.414442 2.831183 5.494656 6.201218 7.712806 0.000000 2.799576 6.721752 4.476965 3.875806 4.479706 5.999756 2.464937 4.448699 2.824008 1.411808 5.449354 6.946530 8.092839 2.459806 0.000000 8.594314 5.190231 2.833080 3.856673 4.879094 4.951476 4.704849 2.444993 5.557083 5.174956 1.411985 6.473568 5.519185 6.644008 6.320070 0.000000 1.829335 7.058177 5.486294 4.356583 5.102358 6.597194 2.822973 5.148600 2.424233 2.428031 5.960149 7.071123 8.476463 1.406544 1.408470 6.953910 0.000000 8.102252 5.472940 1.363783 3.737358 4.247876 4.577170 4.409654 2.349772 5.676188 4.281151 2.763356 6.727396 6.003812 6.622149 5.457841 2.424958 6.505389 0.000000 8.791380 5.813827 2.445321 4.324407 5.095946 5.228753 5.082661 2.794695 6.162325 5.195032 2.433985 7.147177 6.145347 7.154807 6.328303 1.413895 7.203709 1.413107 0.000000 6.616584 2.589293 3.356896 1.105838 2.156266 2.728199 2.158564 2.135120 2.609228 3.463286 2.608427 3.155908 3.832349 4.022366 4.623107 4.011685 4.819754 4.475173 4.786321 0.000000 6.851840 3.460522 2.600165 2.182365 1.105541 2.161183 2.852730 2.750729 4.088415 2.989108 4.104984 4.079583 4.596424 5.104999 4.264244 5.045599 5.150620 3.863997 4.953765 3.068087 0.000000 6.528215 2.864876 3.947001 2.181059 1.106498 2.194011 2.672917 3.491633 3.370586 3.357842 4.627019 2.851392 4.272026 4.432649 4.420266 5.861546 4.848471 5.283990 6.145183 2.547772 1.780115 0.000000 8.934703 2.162061 4.293647 3.537832 2.177833 1.121687 4.712941 4.107844 5.616777 5.303329 5.021765 2.729048 2.830432 6.825361 6.565024 5.950593 7.212066 5.303120 6.080191 3.756398 2.479385 2.505170 0.000000 8.849774 2.102098 3.009617 2.850544 2.169909 1.106488 4.291980 2.786383 5.347357 4.919467 3.488158 3.398266 2.564614 6.658348 6.313312 4.246264 7.043102 3.814126 4.393395 3.104634 2.454930 3.094206 1.789191 0.000000 4.967239 4.547260 4.994847 2.756962 3.769281 4.771982 2.179457 3.911261 1.096800 3.435365 4.296027 4.442543 5.870287 2.169861 3.920786 5.632567 3.416112 6.126823 6.445482 2.342827 4.528402 3.539849 5.607761 5.348438 0.000000 4.975167 5.502305 2.517156 2.772821 3.120847 4.485279 2.174841 2.927195 3.429991 1.095400 4.186160 6.087911 6.712089 3.926495 2.175651 4.922581 3.423520 3.559857 4.669216 3.827420 2.577190 3.519723 5.033453 4.550584 4.339419 0.000000 7.767463 3.916413 3.414897 2.769410 4.027593 4.164611 3.670582 2.177206 4.119179 4.676318 1.094766 4.925780 4.501000 5.357056 5.795407 2.186758 6.061208 3.857508 3.436028 2.362843 4.637912 4.759464 5.283573 3.902105 3.854569 4.839844 0.000000 7.726177 2.130820 5.450507 3.270344 2.747989 2.733616 3.988734 4.565473 4.068119 5.120987 5.198458 1.103560 3.401951 5.225814 6.086229 6.530454 6.108307 6.677839 7.191176 2.770913 3.763781 2.211188 3.070430 3.756442 3.596332 5.491226 4.886285 0.000000 9.353215 2.175483 6.214867 4.506334 3.548810 2.795315 5.484864 5.531558 5.789243 6.469488 6.145871 1.120410 2.798282 6.958414 7.536776 7.319437 7.729715 7.327698 7.861663 4.128052 4.369007 3.197989 2.580622 3.750410 5.370151 6.609588 5.935212 1.797462 0.000000 9.275991 2.120519 6.388722 4.404887 4.057536 3.419544 5.385510 5.382496 5.398632 6.630038 5.628627 1.104820 2.653683 6.626229 7.668993 6.849542 7.645009 7.436250 7.685819 3.627464 5.097571 3.836098 3.751262 4.211878 4.687910 6.950238 5.117100 1.784418 1.800794 0.000000 10.482880 2.121292 4.831937 4.330273 4.036542 2.680098 5.852413 4.213390 6.570826 6.796909 4.161641 3.397559 1.104488 7.978776 8.164194 4.773804 8.659281 5.330673 5.339791 3.979727 4.655090 4.715355 3.193201 2.311056 6.201117 6.611191 4.122292 4.230420 3.814368 3.650868 0.000000 10.691999 2.123783 6.095791 4.889143 4.634836 3.409434 6.269319 5.206710 6.639474 7.430838 5.096506 2.672862 1.105170 8.020687 8.689751 5.951063 8.924899 6.785106 6.762788 4.204461 5.508554 4.963852 3.833583 3.583578 6.021632 7.481451 4.694061 3.658008 3.133779 2.402666 1.788909 0.000000 10.940613 2.179412 5.916813 5.062651 4.289986 2.798996 6.478554 5.376820 7.109758 7.411187 5.638781 2.788218 1.120148 8.465037 8.719248 6.420046 9.163557 6.626303 6.890520 4.723354 4.922708 4.632663 2.719019 2.958354 6.712338 7.264448 5.561007 3.818648 2.678898 3.086671 1.799871 1.798544 0.000000 2.926058 6.926007 6.545493 4.746921 5.634761 6.922959 3.462224 5.770118 2.188587 3.925144 6.264181 6.666069 8.313190 1.093984 3.448519 7.429663 2.176942 7.618439 8.054779 4.705965 6.083434 5.217510 7.621413 7.515267 2.509361 5.020451 5.974503 5.665370 7.439394 6.948680 8.649328 8.501127 9.084730 0.000000 2.925558 7.590562 4.924822 4.758305 5.222902 6.730057 3.458684 5.158243 3.918086 2.184575 6.195989 7.860976 8.931907 3.447046 1.094113 6.914302 2.176796 5.763431 6.724431 5.598950 4.808382 5.201715 7.209394 6.972603 5.014843 2.517695 6.660204 7.023501 8.378982 8.641078 8.953033 9.595907 9.503397 4.345981 0.000000 9.316842 5.811721 3.928492 4.745740 5.824231 5.782201 5.572611 3.442759 6.260800 6.128256 2.182162 7.081841 5.971675 7.326007 7.207225 1.095427 7.727487 3.427925 2.185486 4.714402 6.080079 6.773446 6.798977 5.076215 6.213804 5.954624 2.530232 7.203138 7.973583 7.314065 5.178990 6.242527 6.917282 8.015873 7.825128 0.000000 8.486944 6.259938 2.089608 4.570607 4.855414 5.199160 5.119927 3.321691 6.448573 4.729958 3.859285 7.494086 6.759435 7.288996 5.805028 3.429960 6.989761 1.096609 2.187075 5.411210 4.250344 5.857895 5.757250 4.418092 7.002126 3.834090 4.952927 7.441079 7.986803 8.278583 6.077104 7.618511 7.258424 8.326441 5.918186 4.353228 0.000000 9.635102 6.787907 3.423978 5.417717 6.143822 6.201734 6.134594 3.888505 7.202326 6.152235 3.438942 8.160248 6.983958 8.139288 7.213428 2.193908 8.122037 2.181660 1.094544 5.868185 5.936934 7.205544 6.997899 5.293688 7.496349 5.569060 4.362421 8.253024 8.849197 8.677537 6.092001 7.583834 7.686636 9.030867 7.514706 2.543203 2.527183 0.000000 C16H19ClN2 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 0 255.63759999999985 AuxInfo=1/0/N:12,13,16,19,11,9,10,14,15,5,18,6,7,17,4,8,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,16.3,18.2/rA:38ClNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s3s4;s7;s7;s8;s2;s2;s9;s10;s11;s1s14s15;s3;s16s18;s4;s5;s5;s6;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4543841 0.1864570 0.1470648 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= 61181 LenC2= 10859 LenP2D= 34724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1189.26149974690 -1189.34611005873 -0.084610311832 -1189.53015049759 -0.184040438856 -1189.53168254116 -0.001532043572 -1189.55676899104 -0.025086449879 -1189.55787773906 -0.001108748019 -1189.55793905206 -0.000061313001 -1189.55795943393 -0.000020381876 -1189.55796249625 -0.000003062310 -1189.55803515777 -0.000072661523 -1189.55803546079 -0.000000303024 -1189.55803538088 0.000000079907 -1189.55803564925 -0.000000268366 -1189.55803565687 -0.000000007619 -1189.55803565737 -0.000000000503 -1189.55803565749 -0.000000000113 -1189.55803565745 0.000000000035 -1189.55803566 17 1.184448437322e+03 -5.714189811918e+03 1.876945312513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 4160749568 MDV= 3769497598 LenX= 3769497598 LenY= 3769441461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.35D+02 7.25D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 7.36D+01 1.80D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.09D-01 1.37D-01. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.04D-04 3.12D-03. 70 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.07D-08 2.76D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.38D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.02D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.323 -18.530 183.320 -8.186 -18.573 157.503 366.304 -39.022 314.181 -23.334 -61.883 329.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2367.900S Tue May 2 23:41:46 2017 -100.69410 -14.00073 -13.98928 -9.95962 -9.94748 -9.94087 -9.92860 -9.92052 -9.91758 -9.91649 -9.91450 -9.91449 -9.91267 -9.91078 -9.90965 -9.90961 -9.90867 -9.90393 -9.89031 -9.17314 -6.99880 -6.98522 -6.98492 -0.86894 -0.83370 -0.80168 -0.76147 -0.73449 -0.72763 -0.68552 -0.68160 -0.66574 -0.63542 -0.61725 -0.57884 -0.57279 -0.55590 -0.54840 -0.52203 -0.50263 -0.46891 -0.45564 -0.43985 -0.42866 -0.41942 -0.41593 -0.41316 -0.40348 -0.40019 -0.38238 -0.38195 -0.37600 -0.36730 -0.35537 -0.34977 -0.34396 -0.34280 -0.33730 -0.32657 -0.32337 -0.32023 -0.31143 -0.30069 -0.28870 -0.28670 -0.27451 -0.26210 -0.26021 -0.23668 -0.23081 -0.21173 -0.20415 -0.16144 -0.06638 -0.05374 -0.04208 -0.03426 -0.00712 0.07038 0.07508 0.09270 0.09368 0.09726 0.10115 0.10404 0.10978 0.12025 0.12260 0.12442 0.13362 0.13681 0.14149 0.15012 0.15263 0.15839 0.16406 0.16952 0.17533 0.17648 0.18110 0.18928 0.19141 0.20013 0.20821 0.21511 0.22243 0.22527 0.23108 0.23392 0.23897 0.24664 0.25266 0.26788 0.27128 0.28151 0.29020 0.29176 0.30154 0.30502 0.30829 0.31821 0.32671 0.32722 0.33844 0.34232 0.34622 0.34931 0.35281 0.36085 0.36217 0.36407 0.36892 0.37543 0.38291 0.38768 0.39226 0.39611 0.39933 0.40792 0.41009 0.41661 0.42391 0.43593 0.44455 0.46164 0.46750 0.47478 0.47677 0.47819 0.49668 0.50559 0.52445 0.53934 0.55720 0.57859 0.58738 0.59092 0.60420 0.61207 0.61446 0.63602 0.64107 0.64770 0.65667 0.69052 0.69666 0.70272 0.71471 0.72408 0.73991 0.74807 0.77034 0.79988 0.80316 0.83227 0.86333 0.87276 0.89203 0.89813 0.91456 0.91774 0.93983 0.95438 0.96590 0.97248 0.99116 0.99653 1.02163 1.03066 1.05494 1.06378 1.06987 1.09462 1.09845 1.11048 1.11599 1.12684 1.15602 1.18044 1.18601 1.21579 1.21919 1.24499 1.26044 1.27583 1.29716 1.36792 1.39537 1.42399 1.45656 1.49148 1.52748 1.55944 5.88358 5.91463 5.91936 8.81179 22.29444 22.38390 22.49172 22.51200 22.53370 22.56804 22.57461 22.59579 22.59712 22.62848 22.64979 22.67949 22.70456 22.72981 22.73863 22.78589 31.52401 31.56712 217.71277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.071510 -0.095340 -0.068294 -0.309231 -0.483964 -0.374164 0.509129 0.216440 -0.460270 -0.359192 -0.344734 -0.625329 -0.606838 -0.208503 -0.232330 -0.184222 -0.110085 -0.378973 -0.185716 0.236449 0.247624 0.225370 0.190709 0.229538 0.237025 0.279081 0.239852 0.233434 0.191398 0.219931 0.227510 0.218214 0.188751 0.251275 0.250614 0.237112 0.238125 0.231114 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 Cl N N C C C C C C C C C C C C C C C C -0.071510 -0.095340 -0.068294 -0.072781 -0.010969 0.046082 0.509129 0.216440 -0.223245 -0.080111 -0.104882 0.019434 0.027637 0.042772 0.018284 0.052889 -0.110085 -0.140848 0.045398 0.00000 -1.69955181e+00 1.05884910e-01 4.25201350e-01 2.35323225e+02 -1.85303978e+01 1.83320041e+02 -8.18638207e+00 -1.85729666e+01 1.57502716e+02 -6.1718 0.0011 0.0013 0.0020 4.2860 9.8303 28.3536 30.7342 37.4216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2720 30.0545 37.2307 49.5861 53.2036 65.0753 98.8226 134.5892 150.5647 201.5176 218.8819 225.0018 235.2547 264.3505 305.6938 319.8875 333.7698 355.4863 385.3632 404.9476 411.1349 416.1978 437.7663 495.1385 525.8395 541.6808 609.1938 619.5479 640.0865 670.9674 722.8726 738.3302 749.9500 771.9454 794.7607 823.9782 838.5519 849.6231 890.2289 901.9561 942.3497 953.0521 958.7008 965.8212 980.4057 999.6676 1000.0947 1032.5724 1033.9169 1038.5607 1052.6969 1070.8015 1079.4147 1087.1305 1097.0886 1106.4411 1135.0343 1151.9912 1165.1996 1183.7200 1193.3193 1212.0756 1219.6825 1245.2102 1264.1800 1278.9367 1294.4003 1301.1353 1305.3531 1345.1585 1352.2983 1365.4901 1379.6908 1399.0802 1415.1721 1421.4455 1440.0166 1451.2231 1455.9813 1463.1083 1470.1528 1473.4099 1476.7184 1479.7976 1487.7010 1563.9843 1580.2753 1585.0383 1596.0120 2837.9945 2848.3849 2864.3797 2998.2374 3015.8361 3018.3345 3022.8685 3025.9176 3062.5350 3077.3882 3082.1700 3123.6336 3125.3593 3136.4146 3142.2158 3153.8746 3164.9509 3168.1972 3169.8830 5.1382 4.3035 4.1155 3.8203 3.1082 4.5075 3.9619 5.0809 4.6648 3.0346 2.1303 5.0125 1.1770 1.8057 2.4055 5.0369 3.4677 2.3928 2.9624 3.6206 2.9075 2.1570 4.5421 3.0283 3.6332 2.7989 5.8204 6.1871 4.9577 4.3783 3.6975 2.9921 1.5798 3.5172 2.8024 1.4998 1.3901 2.8374 1.7871 1.5566 2.1482 1.4590 1.5124 5.6490 1.3569 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