Gaussian 09 GINC-KIMIK2080 CBGUSER 000294294 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2770999999998 0 1 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2261.inp" -scrdir="/scratch/" chk=000294294.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294294 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 32 16 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 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 23 23 11 12 17 22 6 8 9 10 17 32 17 23 7 24 25 10 26 27 11 13 12 14 28 29 15 16 18 30 19 31 20 33 21 34 20 35 21 36 37 38 23 39 40 41 42 1.7489 1.7488 1.4162 1.468 1.4905 1.4265 1.4235 1.487 1.3942 1.0247 1.3135 1.4849 1.5382 1.115 1.1204 1.5357 1.1112 1.107 1.4073 1.4137 1.4092 1.4141 1.1186 1.1149 1.3956 1.3939 1.3924 1.0964 1.394 1.0895 1.3962 1.0915 1.3979 1.0919 1.4006 1.0906 1.3987 1.0901 1.0868 1.0868 1.5511 1.0986 1.0993 1.1093 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 17 6 6 8 10 10 17 17 3 3 3 7 7 24 6 6 6 10 10 26 3 3 11 3 3 12 4 4 4 7 7 28 1 1 8 1 1 9 8 8 18 9 9 19 11 11 20 12 12 21 2 2 4 13 13 20 14 14 21 15 15 18 16 16 19 2 2 2 23 23 39 5 5 5 22 22 41 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 22 8 9 9 17 32 32 23 7 24 25 24 25 25 10 26 27 26 27 27 11 13 13 12 14 14 7 28 29 28 29 29 8 15 15 9 16 16 18 30 30 19 31 31 20 33 33 21 34 34 4 5 5 20 35 35 21 36 36 18 37 37 19 38 38 23 39 40 39 40 40 22 41 42 41 42 42 102.1339 106.3057 118.2801 117.8902 122.6346 118.5959 115.0101 114.1953 107.971 112.0952 108.9205 109.0893 110.0173 110.887 105.6074 113.0597 109.5541 109.2252 109.1481 110.7435 104.7777 122.0986 119.6292 118.221 122.2705 119.5927 118.0865 114.294 108.6364 106.271 110.8745 110.3752 105.9638 121.4117 117.1274 121.378 121.2759 117.2333 121.4152 120.1982 120.3406 119.4591 120.2777 120.0378 119.6789 119.7585 120.2845 119.9554 119.8228 120.3138 119.8619 111.4556 115.766 132.6116 120.846 119.2954 119.8584 120.8343 119.4079 119.7568 119.5601 120.2039 120.236 119.5378 120.1346 120.3276 104.7625 105.3433 105.5736 114.4747 114.2285 111.3828 105.1203 109.5421 109.6514 112.4661 112.698 107.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 11 11 22 22 17 17 17 8 8 8 9 9 9 6 6 9 9 6 6 8 8 17 17 17 32 32 32 10 10 32 32 23 23 17 17 17 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 8 8 1 1 9 9 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 39 39 39 40 40 40 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 12 12 17 17 22 22 22 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 23 23 23 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 8 15 9 16 4 5 23 39 40 7 24 25 7 24 25 11 13 11 13 12 14 12 14 7 28 29 7 28 29 2 5 2 5 2 4 22 41 42 10 26 27 10 26 27 10 26 27 4 28 29 4 28 29 4 28 29 1 15 1 15 18 30 18 30 1 16 1 16 19 31 19 31 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 38 5 41 42 5 41 42 5 41 42 -26.043 157.2264 25.7002 -157.4185 -172.9205 2.9853 -1.9733 -123.0759 118.9576 87.107 -150.9086 -36.1001 -80.7389 41.2455 156.054 -150.6794 31.9698 16.5545 -160.7964 150.3797 -32.2504 -16.9012 160.4687 73.8188 -50.5699 -164.1974 -66.4811 169.1302 55.5026 -163.0026 22.0094 -22.3946 162.6174 -2.5758 172.2441 1.0783 -119.9821 122.4723 -87.619 34.3538 148.592 151.0251 -87.002 27.2362 34.5694 156.5423 -89.2196 -97.5825 25.6048 142.7103 140.2172 -96.5954 20.5101 25.3681 148.5554 -94.3391 8.3261 -175.0823 -174.2873 2.3043 176.3457 -4.179 -1.1075 178.3679 -7.6741 175.5752 174.9181 -1.8325 -176.721 2.4206 0.7583 179.9 174.7696 -4.7614 -1.9621 178.5069 -175.086 4.4697 1.7907 -178.6536 -0.412 179.7214 -179.892 0.2414 0.3434 179.9654 -178.8013 0.8206 0.3862 -179.5021 179.9188 0.0304 -0.6397 179.4701 179.8025 -0.0877 0.7879 -179.3238 -179.3463 0.542 -0.4142 179.4757 179.9651 -0.1449 0.6206 119.7434 -118.7606 115.493 -125.3841 -3.8881 -114.4064 4.7165 126.2125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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= 16290 NPrTT= 82349 LenC2= 14121 LenP2D= 44230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00161 0.00355 0.00481 0.00661 0.00901 0.01259 0.01562 0.01612 0.01708 0.01789 0.01821 0.01863 0.01904 0.01969 0.02076 0.02084 0.02104 0.02113 0.02124 0.02130 0.02134 0.02139 0.02144 0.02146 0.02153 0.02168 0.02309 0.03304 0.03732 0.04422 0.04504 0.04669 0.04889 0.05006 0.05399 0.05573 0.05770 0.05957 0.08281 0.09402 0.09755 0.10154 0.10812 0.11184 0.11948 0.12145 0.12899 0.13283 0.14980 0.15918 0.15976 0.15998 0.16000 0.16001 0.16092 0.16105 0.16187 0.20047 0.21641 0.21998 0.22116 0.22294 0.22428 0.22621 0.22968 0.23039 0.23239 0.23571 0.24474 0.24729 0.24867 0.25786 0.25983 0.27280 0.28645 0.29437 0.29805 0.31052 0.31707 0.31773 0.32142 0.32408 0.32614 0.32710 0.32780 0.32990 0.33215 0.33718 0.33804 0.33858 0.34142 0.34579 0.34627 0.34752 0.34813 0.34842 0.35115 0.35157 0.35185 0.35265 0.38702 0.39912 0.40937 0.41286 0.41564 0.42306 0.43467 0.43786 0.44276 0.44947 0.45720 0.45908 0.46024 0.46298 0.46670 0.47925 0.51240 0.55276 0.65406 RFO step: Lambda=-2.32168085D-08. 1 2 0.00111626 0.00000091 0.00000083 0.00000038 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 R44 R45 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 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.47245 3.47027 2.70036 2.82800 2.80588 2.70661 2.70047 2.78936 2.58383 1.92436 2.48104 2.82650 2.92723 2.09846 2.08314 2.94056 2.08900 2.09068 2.68929 2.68656 2.69061 2.68857 2.09234 2.08625 2.66146 2.66121 2.66701 2.06566 2.66796 2.06681 2.67157 2.06973 2.67305 2.06979 2.66935 2.07041 2.66877 2.07053 2.06887 2.06878 2.96595 2.08575 2.08174 2.09035 2.08748 1.69524 1.82974 2.08803 2.07501 2.08399 2.16154 2.08867 2.03020 1.86395 1.94803 1.94482 1.89551 1.92842 1.85948 1.88413 1.96162 1.91929 1.89831 1.90985 1.90502 1.86727 2.10029 2.12798 2.05481 2.10522 2.12435 2.05361 2.00426 1.91390 1.85292 1.89991 1.92087 1.86702 2.07652 2.08483 2.12035 2.07279 2.08904 2.11960 2.10905 2.09305 2.08107 2.11105 2.09032 2.08179 2.09596 2.08291 2.10418 2.09717 2.08237 2.10350 1.97466 2.05656 2.25195 2.10601 2.08040 2.09667 2.10441 2.08171 2.09699 2.07941 2.09616 2.10761 2.07979 2.09605 2.10734 1.81794 1.87831 1.87441 1.97575 1.98688 1.92166 1.84390 1.91546 1.92183 1.95089 1.94818 1.88372 -0.64774 2.55153 0.65035 -2.55382 3.09737 -0.04910 0.11936 -1.98250 2.23218 2.31886 -1.79914 0.27403 -1.10993 1.05525 3.12842 -2.74936 0.40786 0.68092 -2.44504 2.75014 -0.39618 -0.67798 2.45888 1.22252 -0.92290 -2.93407 -2.00212 2.13564 0.12447 2.99406 -0.14198 -0.06703 3.08011 -0.05085 3.08497 0.12382 -1.98207 2.22991 -1.18965 0.94260 2.98210 2.91915 -1.23178 0.80771 0.87684 3.00909 -1.23460 -1.75106 0.40185 2.44287 2.39454 -1.73574 0.30527 0.35652 2.50943 -1.73274 0.08620 -3.11429 -3.07038 0.01232 -3.13530 0.00133 0.02154 -3.12502 -0.09269 3.11262 3.05345 -0.02443 3.13837 -0.01025 -0.00782 3.12675 3.04586 -0.07833 -0.03657 3.12244 -3.03658 0.08672 0.04071 -3.11917 -0.03147 3.12571 3.11506 -0.01096 0.02396 -3.13063 -3.11064 0.01795 0.02648 -3.11926 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-0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00012 0.00000 -0.00002 -0.00017 0.00025 0.00004 -0.00013 -0.00006 0.00012 0.00003 0.00004 0.00000 0.00009 0.00017 -0.00026 -0.00024 -0.00166 -0.00162 0.00298 0.00323 0.00319 -0.00056 -0.00062 -0.00054 -0.00030 -0.00036 -0.00027 -0.00014 -0.00020 -0.00038 -0.00044 -0.00006 -0.00002 0.00019 0.00023 0.00038 0.00031 0.00032 0.00011 0.00003 0.00004 -0.00081 -0.00086 -0.00054 -0.00059 -0.00065 -0.00060 0.00254 0.00261 0.00257 0.00052 0.00050 0.00055 0.00057 0.00054 0.00060 0.00062 0.00059 0.00065 0.00017 0.00027 0.00022 0.00022 0.00032 0.00027 0.00015 0.00025 0.00020 0.00018 0.00009 0.00024 0.00015 -0.00009 -0.00021 -0.00015 -0.00027 0.00013 0.00012 0.00009 0.00008 -0.00008 -0.00006 -0.00005 -0.00003 -0.00013 -0.00013 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00016 0.00016 -0.00003 -0.00002 -0.00005 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00007 0.00005 0.00007 0.00005 0.00007 0.00007 0.00006 0.00006 -0.00340 -0.00353 -0.00348 -0.00355 -0.00369 -0.00364 -0.00342 -0.00356 -0.00351 3.47237 3.47018 2.70037 2.82802 2.80586 2.70662 2.70053 2.78938 2.58382 1.92436 2.48112 2.82655 2.92726 2.09841 2.08311 2.94058 2.08900 2.09067 2.68930 2.68656 2.69060 2.68857 2.09234 2.08625 2.66147 2.66122 2.66702 2.06565 2.66796 2.06680 2.67157 2.06973 2.67304 2.06978 2.66933 2.07041 2.66877 2.07053 2.06887 2.06878 2.96573 2.08580 2.08170 2.09041 2.08744 1.69531 1.82961 2.08805 2.07496 2.08408 2.16161 2.08861 2.03016 1.86381 1.94801 1.94481 1.89564 1.92839 1.85940 1.88414 1.96157 1.91926 1.89832 1.90987 1.90501 1.86732 2.10029 2.12802 2.05478 2.10525 2.12437 2.05356 2.00426 1.91397 1.85290 1.89993 1.92082 1.86699 2.07660 2.08470 2.12039 2.07285 2.08894 2.11965 2.10904 2.09313 2.08101 2.11107 2.09039 2.08171 2.09594 2.08290 2.10421 2.09716 2.08236 2.10352 1.97467 2.05649 2.25201 2.10606 2.08034 2.09668 2.10444 2.08167 2.09700 2.07938 2.09620 2.10760 2.07977 2.09609 2.10733 1.81782 1.87831 1.87439 1.97558 1.98713 1.92170 1.84377 1.91540 1.92195 1.95092 1.94822 1.88372 -0.64765 2.55170 0.65010 -2.55406 3.09571 -0.05072 0.12234 -1.97927 2.23538 2.31830 -1.79976 0.27349 -1.11023 1.05489 3.12815 -2.74949 0.40766 0.68054 -2.44548 2.75009 -0.39620 -0.67778 2.45911 1.22291 -0.92259 -2.93375 -2.00202 2.13567 0.12451 2.99325 -0.14284 -0.06757 3.07953 -0.05150 3.08437 0.12635 -1.97945 2.23248 -1.18913 0.94310 2.98265 2.91971 -1.23124 0.80831 0.87746 3.00969 -1.23395 -1.75089 0.40213 2.44309 2.39475 -1.73542 0.30554 0.35667 2.50968 -1.73254 0.08639 -3.11419 -3.07013 0.01247 -3.13538 0.00112 0.02139 -3.12529 -0.09257 3.11274 3.05354 -0.02434 3.13829 -0.01031 -0.00787 3.12672 3.04573 -0.07846 -0.03661 3.12239 -3.03664 0.08668 0.04067 -3.11920 -0.03142 3.12575 3.11522 -0.01080 0.02394 -3.13065 -3.11069 0.01791 0.02642 -3.11931 -3.13280 0.00466 -0.02400 3.11830 3.13609 -0.00479 0.00711 -3.13032 3.13298 -0.00445 -0.00783 3.13305 -3.13632 0.00456 -0.15240 1.93007 -2.24131 1.88254 -2.31817 -0.20637 -2.18841 -0.10594 2.00586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.006699 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.449000e-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 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 23 23 11 12 17 22 6 8 9 10 17 32 17 23 7 24 25 10 26 27 11 13 12 14 28 29 15 16 18 30 19 31 20 33 21 34 20 35 21 36 37 38 23 39 40 41 42 1.8375 1.8364 1.429 1.4965 1.4848 1.4323 1.429 1.4761 1.3673 1.0183 1.3129 1.4957 1.549 1.1105 1.1023 1.5561 1.1055 1.1063 1.4231 1.4217 1.4238 1.4227 1.1072 1.104 1.4084 1.4083 1.4113 1.0931 1.4118 1.0937 1.4137 1.0953 1.4145 1.0953 1.4126 1.0956 1.4123 1.0957 1.0948 1.0948 1.5695 1.1037 1.1016 1.1062 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 17 6 6 8 10 10 17 17 3 3 3 7 7 24 6 6 6 10 10 26 3 3 11 3 3 12 4 4 4 7 7 28 1 1 8 1 1 9 8 8 18 9 9 19 11 11 20 12 12 21 2 2 4 13 13 20 14 14 21 15 15 18 16 16 19 2 2 2 23 23 39 5 5 5 22 22 41 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 22 8 9 9 17 32 32 23 7 24 25 24 25 25 10 26 27 26 27 27 11 13 13 12 14 14 7 28 29 28 29 29 8 15 15 9 16 16 18 30 30 19 31 31 20 33 33 21 34 34 4 5 5 20 35 35 21 36 36 18 37 37 19 38 38 23 39 40 39 40 40 22 41 42 41 42 42 97.1303 104.8365 119.6353 118.8892 119.4039 123.847 119.672 116.3218 106.7964 111.6136 111.4301 108.6048 110.4905 106.5402 107.9527 112.3925 109.967 108.765 109.4266 109.1495 106.9869 120.338 121.9243 117.7319 120.62 121.7161 117.6634 114.8355 109.6586 106.1645 108.8567 110.0575 106.9724 118.9759 119.4519 121.487 118.7622 119.6934 121.4443 120.8397 119.923 119.2367 120.9545 119.7666 119.2777 120.0896 119.3421 120.5608 120.1591 119.3111 120.5214 113.14 117.8319 129.0274 120.6654 119.1981 120.1304 120.5738 119.2733 120.1487 119.1413 120.101 120.7573 119.1635 120.095 120.7415 104.1602 107.6191 107.396 113.2022 113.8401 110.1028 105.6476 109.7477 110.113 111.7777 111.6226 107.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 11 11 22 22 17 17 17 8 8 8 9 9 9 6 6 9 9 6 6 8 8 17 17 17 32 32 32 10 10 32 32 23 23 17 17 17 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 8 8 1 1 9 9 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 39 39 39 40 40 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 11 11 12 12 17 17 22 22 22 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 23 23 23 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 8 15 9 16 4 5 23 39 40 7 24 25 7 24 25 11 13 11 13 12 14 12 14 7 28 29 7 28 29 2 5 2 5 2 4 22 41 42 10 26 27 10 26 27 10 26 27 4 28 29 4 28 29 4 28 29 1 15 1 15 18 30 18 30 1 16 1 16 19 31 19 31 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 38 5 41 42 5 41 42 5 41 -37.1126 146.1919 37.2626 -146.3229 177.4661 -2.8133 6.8386 -113.589 127.8947 132.8609 -103.0832 15.7008 -63.5946 60.4613 179.2453 -157.5267 23.3688 39.0138 -140.0907 157.5717 -22.6996 -38.8452 140.8836 70.0453 -52.8781 -168.1101 -114.7132 122.3634 7.1314 171.547 -8.1349 -3.8405 176.4776 -2.9134 176.7558 7.0941 -113.5641 127.7646 -68.1622 54.0071 170.8615 167.2547 -70.576 46.2784 50.2391 172.4084 -70.7372 -100.3281 23.0245 139.9659 137.1968 -99.4506 17.4908 20.4273 143.7799 -99.2788 4.9389 -178.4354 -175.9197 0.706 -179.6392 0.0765 1.2339 -179.0504 -5.3109 178.34 174.9496 -1.3995 179.8154 -0.587 -0.4481 179.1494 174.5148 -4.4878 -2.0951 178.9024 -173.983 4.9689 2.3328 -178.7153 -1.8029 179.0898 178.4795 -0.6278 1.3729 -179.3719 -178.2265 1.0287 1.5174 -178.7205 -179.4923 0.2697 -1.3734 178.6674 179.6875 -0.2716 0.4036 -179.3569 179.5026 -0.2579 -0.4524 179.5065 -179.7011 0.2578 -8.5371 110.7875 -128.2178 108.0649 -132.6104 -11.6158 -125.1906 -5.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2770999999998 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.560720 0.000000 3.096038 6.044708 0.000000 6.586557 2.322433 4.524564 0.000000 6.962357 2.312580 4.417585 2.479634 0.000000 4.450815 4.738791 1.490529 3.450885 3.395748 0.000000 4.755636 4.305255 2.512510 2.539378 3.601255 1.538240 0.000000 2.757629 6.293201 1.426544 4.715931 4.396073 2.504300 3.311183 0.000000 2.757306 7.199440 1.423496 5.605493 5.755512 2.496608 3.243065 2.500315 0.000000 5.124358 3.690242 3.321747 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1.412255 7.365241 0.000000 8.558988 1.496512 6.579446 3.581580 2.442725 5.590355 5.425898 6.646193 7.866132 4.826777 7.598819 8.806047 6.167051 8.461352 8.079171 10.109086 2.318762 6.716220 9.800955 7.670629 10.563494 0.000000 7.590557 2.419113 5.491575 3.606580 1.495718 4.585149 4.828769 5.393941 6.861436 4.464724 6.414485 7.825952 4.734394 7.520709 6.830824 9.172884 2.257396 5.252009 8.909648 6.308166 9.663219 1.569512 0.000000 5.192894 5.767120 2.154669 4.328010 3.871268 1.110457 2.199284 3.155071 2.831935 3.531992 4.481953 4.236194 3.390094 2.791844 5.610856 5.238101 4.432753 4.785076 4.157788 5.744753 5.215508 6.138668 5.091456 0.000000 4.886305 4.382394 2.112868 3.208612 2.267286 1.102350 2.141704 2.571530 3.414126 2.696666 3.902903 4.569642 2.543826 4.004626 4.859161 5.841525 3.013428 3.838980 5.408690 4.838192 6.198939 4.681059 3.549783 1.789667 0.000000 4.793445 5.532013 2.723445 3.376531 4.465387 2.188829 1.105451 4.089179 2.752783 2.188070 4.957195 3.796803 4.961332 2.670631 6.315108 4.568772 4.267868 6.311718 3.661568 6.901642 4.513734 6.485839 5.932726 2.608255 3.064634 0.000000 6.028324 4.277783 3.445243 2.590192 3.338080 2.173945 1.106338 4.586716 4.042116 2.185134 5.732044 5.259120 4.992281 3.985238 6.940285 6.197254 3.132204 6.331529 5.142693 7.201842 6.150625 5.103398 4.662131 2.435955 2.531099 1.777812 0.000000 3.953310 4.060539 2.670861 2.122340 3.002498 2.580126 2.181973 3.168298 3.551084 1.107217 3.764172 4.133216 3.890421 4.466434 4.825162 5.357569 2.785717 4.900615 5.603282 5.312396 5.993286 4.975733 4.400953 3.673200 2.553362 2.783728 3.023422 0.000000 4.879156 4.378579 3.748083 2.074829 4.066725 3.431586 2.195118 4.653659 4.135560 1.103998 5.197047 4.689441 5.510004 4.643983 6.383715 5.599187 3.353706 6.621347 5.534945 7.015038 5.972138 5.631618 5.453496 4.321927 3.736469 2.323994 2.792187 1.777184 0.000000 4.998896 5.792860 2.737506 5.060021 3.449015 2.647071 4.081316 2.183212 4.002534 4.562359 3.432666 4.933347 1.093102 4.758480 3.913717 6.223806 4.576967 2.166493 6.096638 3.436410 6.733473 5.655632 4.177188 2.848348 2.053868 4.816972 4.518547 4.059800 5.560815 0.000000 4.994714 7.409009 2.730011 5.539262 5.763423 2.614085 2.988910 4.002552 2.182983 4.382276 4.932146 3.433032 4.756669 1.093709 6.226269 3.913155 6.058793 6.097577 2.167887 6.736792 3.436543 8.024358 7.102209 2.124902 3.666886 2.496918 3.407811 4.591676 4.726209 4.555606 0.000000 6.761580 2.415094 5.217250 1.018325 3.275781 4.413646 3.280008 5.893972 6.001296 2.168858 6.640834 6.752607 6.282828 6.460264 7.612772 7.791132 2.035014 7.275310 7.516384 7.895886 8.133946 3.864483 4.255996 5.205758 4.208757 3.918652 3.187029 2.897018 2.297409 6.077847 6.247843 0.000000 2.922374 8.721785 4.642478 7.522417 6.960324 5.923809 6.839452 3.453775 4.993670 6.585470 2.166768 4.382116 3.915984 6.337756 1.095256 5.322425 7.571464 3.436016 7.031354 2.184673 6.605634 8.958304 7.775697 6.589564 5.875092 7.066894 7.834096 5.539704 6.998423 5.008793 7.008799 8.330025 0.000000 2.926994 10.060828 4.643062 7.928099 8.566466 5.914738 6.167981 4.997410 3.453756 6.466428 4.385525 2.166338 6.334342 3.914907 5.322231 1.095285 8.713718 7.025658 3.436318 6.602027 2.184983 10.870272 9.946205 6.267665 6.731425 5.522098 7.169869 6.024380 6.277313 7.006416 5.008282 8.502088 5.273047 0.000000 5.737713 7.097013 4.660693 6.800651 4.947633 4.995639 6.335974 3.448584 5.803490 6.440236 3.903476 6.287133 2.168140 6.800344 3.433688 7.559366 6.124755 1.095613 8.006693 2.179312 8.348752 6.655866 5.142457 5.306620 4.327053 7.066888 6.857911 5.660651 7.386502 2.479712 6.809291 7.777558 4.348926 8.086323 0.000000 5.738188 9.590300 4.657797 7.505409 8.120560 4.968656 5.031481 5.807821 3.451557 6.209468 6.291412 3.906028 6.799063 2.169459 7.566124 3.434572 8.262238 8.008079 1.095676 8.354459 2.179287 10.359231 9.514466 4.605683 6.056203 4.146998 5.487527 6.414407 6.177774 6.808368 2.482515 8.052329 8.093941 4.349320 8.825262 0.000000 4.988419 8.486988 5.387698 7.885291 6.562037 6.271922 7.459270 3.955612 6.200864 7.291880 3.436992 6.102064 3.448345 7.442596 2.179380 7.228253 7.488756 2.185322 8.406138 1.094798 8.320494 8.292803 6.943789 6.794767 5.845587 7.986511 8.245808 6.283919 8.003449 4.341788 7.808109 8.786846 2.519694 7.417680 2.522417 9.377741 0.000000 4.990813 10.761468 5.385767 8.539703 9.304969 6.251930 6.341490 6.204144 3.956848 7.090029 6.105774 3.437994 7.437886 3.447640 7.231372 2.179982 9.404666 8.401715 2.184843 8.320361 1.094751 11.615858 10.743333 6.236229 7.280467 5.440693 7.098708 7.010527 6.861283 7.803723 4.342433 9.055582 7.422081 2.519720 9.370967 2.522165 9.236763 0.000000 9.414948 2.111326 7.214126 4.173235 3.131634 6.072291 5.857704 7.393754 8.463569 5.454291 8.448177 9.505405 6.871965 8.908721 8.981620 10.772122 3.000378 7.487492 10.239953 8.538304 11.109664 1.103730 2.246459 6.463855 5.211888 6.895755 5.338656 5.760601 6.241101 6.227272 8.354975 4.361179 9.902235 11.592091 7.361112 10.701697 9.176422 12.147857 0.000000 9.018129 2.106859 7.313999 4.276666 3.257312 6.460176 6.311162 7.236181 8.621607 5.532395 8.052305 9.455513 6.728847 9.324621 8.393078 10.782517 3.098510 7.095908 10.658663 7.939707 11.336470 1.101610 2.252683 7.084941 5.521622 7.357963 6.083569 5.557242 6.267169 6.328373 8.960674 4.455875 9.201061 11.476080 6.987860 11.272426 8.452038 12.391863 1.807644 0.000000 7.471583 3.118083 5.696760 4.235577 2.139820 5.040751 5.452579 5.321915 7.108790 4.961303 6.180565 7.937899 4.545334 7.929075 6.378940 9.326323 2.960973 4.774073 9.316945 5.733636 9.953647 2.230519 1.106167 5.626234 3.962370 6.537687 5.467225 4.657221 5.936272 4.159386 7.622460 4.906912 7.272499 10.018992 4.578105 10.008179 6.240430 11.043900 3.053904 2.427475 0.000000 8.144113 3.239111 5.784306 4.354979 2.143298 4.763900 5.174225 5.710377 7.142931 5.118301 6.854059 8.218741 4.882978 7.669508 7.260275 9.542618 3.055735 5.411149 9.072615 6.617496 9.931314 2.227410 1.104645 5.037763 3.735898 6.269069 4.873651 5.125711 6.153670 4.128572 7.131054 5.030391 8.264771 10.375527 5.149793 9.598687 7.239605 11.008447 2.420272 2.968814 1.787782 0.000000 0.3571357 0.1583450 0.1258670 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= 265 265 265 265 265 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 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= 16290 NPrTT= 82349 LenC2= 14151 LenP2D= 44104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1333.08431542609 -1333.10630256560 -0.021987139507 -1333.37616698213 -0.269864416531 -1333.30167759729 0.074489384842 -1333.48496270029 -0.183285103006 -1333.49052872043 -0.005566020136 -1333.49142959663 -0.000900876196 -1333.49156089906 -0.000131302434 -1333.49158557995 -0.000024680894 -1333.49169506456 -0.000109484610 -1333.49170367169 -0.000008607126 -1333.49170124477 0.000002426917 -1333.49170423000 -0.000002985225 -1333.49170429233 -0.000000062326 -1333.49170429347 -0.000000001143 -1333.49170429356 -0.000000000088 -1333.49170429364 -0.000000000080 -1333.49170429 17 1.328606986774e+03 -7.165606693753e+03 2.482364211846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. 9.01308994e-01 -1.07961034e+00 -6.76138635e-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 16 8 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 1 1 1 1 -0.025266134 0.006705700 0.042742534 -0.005316455 -0.012632579 0.010891977 0.003570272 -0.008140739 0.006914471 -0.005556180 0.014338218 -0.018463832 -0.015265655 0.002903405 0.009989491 0.002489152 0.008132757 -0.018041368 -0.008465177 -0.004705776 0.000344620 0.004316369 -0.005095913 -0.011190873 0.010968041 -0.002165729 -0.008449652 0.006381932 0.004425909 0.019705231 0.015019315 0.006301933 -0.006864814 -0.003109094 -0.006472435 -0.015159673 0.000872886 -0.005772143 -0.008770073 0.004773435 0.000624377 -0.000255277 -0.000529139 0.006030264 0.004082250 -0.008270954 0.000935649 0.000242445 0.006352546 -0.005505483 0.007072339 0.011202272 0.005792400 0.001415514 -0.006277053 -0.007586705 -0.008162812 0.006595864 0.008077496 0.003706555 -0.009928372 -0.002248286 -0.002566428 0.007790964 -0.006663199 -0.003848739 -0.000518968 0.008186347 -0.003823303 0.004366920 0.003897938 0.007570769 -0.010687510 -0.009106254 0.003043096 0.000882774 0.002498015 -0.002950243 0.003474857 -0.001405437 0.000692722 0.000260717 -0.010515133 -0.001444567 0.002012342 0.000985720 -0.005075167 0.000417905 0.003557609 0.002989498 -0.001256286 -0.000382006 -0.002055352 0.004359624 0.000734691 0.000985817 -0.002681436 0.000226494 0.001474730 -0.000276396 0.001587314 0.002287978 0.003127249 0.000523521 -0.000710705 -0.001053539 -0.002236583 -0.002937466 0.001802963 0.004431663 0.002905328 -0.005393602 -0.000702287 -0.000643439 0.004371320 0.001747084 -0.004494404 0.004159175 0.001838163 -0.003902671 -0.000919529 -0.002234013 -0.000556347 0.001202583 -0.000911968 0.001309844 0.042742534 0.007772342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.51338549877 -1333.51339388875 -0.000008389986 -1333.51339371976 0.000000168990 -1333.51339396239 -0.000000242631 -1333.51339397510 -0.000000012708 -1333.51339397973 -0.000000004633 -1333.51339397992 -0.000000000187 -1333.51339397989 0.000000000028 -1333.51339397990 -0.000000000005 -1333.51339398 9 1.327772020044e+03 -7.137727674300e+03 2.469177299347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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 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 -88.089113 -18.792764 -14.027392 -14.024177 -13.973661 -10.007711 -9.956941 -9.949249 -9.947564 -9.934886 -9.932178 -9.930267 -9.930117 -9.919638 -9.906330 -9.904361 -9.903854 -9.903703 -9.900986 -9.900585 -9.899511 -9.898045 -9.895846 -7.690593 -5.713581 -5.709138 -5.699624 -0.986841 -0.876910 -0.860249 -0.813423 -0.777905 -0.773737 -0.724568 -0.709268 -0.685330 -0.680628 -0.674000 -0.655029 -0.630158 -0.608846 -0.577964 -0.568472 -0.560619 -0.539117 -0.528474 -0.516594 -0.502217 -0.485043 -0.472544 -0.451710 -0.443871 -0.434684 -0.425081 -0.418695 -0.411227 -0.407466 -0.399093 -0.392616 -0.385512 -0.383797 -0.377067 -0.374586 -0.370540 -0.353946 -0.350733 -0.339193 -0.336757 -0.328748 -0.322354 -0.317158 -0.313656 -0.311784 -0.306384 -0.301075 -0.295119 -0.284676 -0.263542 -0.252249 -0.225778 -0.224512 -0.222020 -0.217267 -0.192778 -0.185518 -0.156814 -0.040342 -0.035917 -0.031242 -0.015476 0.011879 0.014328 0.028855 0.037631 0.062794 0.086397 0.092435 0.097231 0.098743 0.100579 0.102215 0.112591 0.118356 0.123904 0.127572 0.131367 0.135348 0.140139 0.140631 0.144556 0.146415 0.153517 0.155716 0.162083 0.171825 0.183053 0.185749 0.192119 0.194983 0.206962 0.207908 0.219301 0.229042 0.230775 0.236517 0.241705 0.245662 0.249124 0.251116 0.260852 0.264759 0.269135 0.278729 0.283422 0.287579 0.292839 0.298250 0.303791 0.308896 0.320089 0.324056 0.329875 0.336906 0.338772 0.341970 0.348512 0.351820 0.354483 0.363621 0.364482 0.368685 0.370109 0.372922 0.377287 0.382067 0.385625 0.390181 0.394304 0.403131 0.405593 0.407739 0.413281 0.418597 0.422487 0.427598 0.430115 0.441354 0.445183 0.450120 0.458976 0.463579 0.476126 0.481827 0.491632 0.506579 0.514897 0.520467 0.526923 0.542728 0.550049 0.558360 0.574122 0.587151 0.596699 0.600811 0.613869 0.617409 0.624721 0.637118 0.658392 0.661401 0.674402 0.685212 0.701809 0.712862 0.718037 0.733329 0.737219 0.760667 0.764724 0.770030 0.787585 0.821187 0.825596 0.837220 0.855618 0.866400 0.892216 0.899749 0.909017 0.923852 0.931376 0.938211 0.952048 0.955471 0.967167 0.980453 0.996668 0.997265 1.006693 1.021446 1.034543 1.040622 1.052598 1.085565 1.096244 1.120393 1.130636 1.141782 1.153124 1.154153 1.162205 1.189195 1.206007 1.226105 1.245580 1.262815 1.279796 1.293638 1.310580 1.340027 1.384692 1.435534 1.448203 1.489730 1.501217 1.525778 1.610644 1.721357 5.139884 5.168297 5.266344 7.513302 22.279308 22.347814 22.393143 22.488516 22.524131 22.546602 22.571989 22.573723 22.591202 22.595195 22.621865 22.658714 22.664786 22.677593 22.684012 22.704076 22.783697 22.791800 31.492781 31.543838 31.587889 41.520488 191.780604 121.095934 29.116922 22.046557 22.046177 22.047473 15.957398 15.958898 15.955674 15.955887 15.959501 15.953987 15.958099 15.954085 15.957447 15.954884 15.955696 15.954726 15.954939 15.956112 15.955803 15.954542 15.956140 15.957256 18.392225 17.452527 17.459444 17.472811 2.314175 1.788143 2.046201 2.076489 1.520768 1.631550 1.691513 1.574515 1.637678 1.643849 1.660916 1.700251 1.772987 1.742324 1.551413 1.515310 1.575931 1.498912 1.594573 1.469261 1.621227 1.260797 1.574235 1.333771 1.040339 1.343702 1.408782 1.267884 1.282039 1.322362 1.341282 1.432307 1.388129 1.475174 1.468841 1.388621 1.377440 1.173698 1.189621 1.431532 1.337906 1.256625 1.084229 1.356399 1.332275 1.420287 1.987729 1.401117 1.462630 1.575587 1.315629 1.445824 1.977900 1.273346 1.221395 1.939504 1.556358 1.769989 1.701591 1.506801 1.434951 1.443232 1.616315 2.090866 1.932829 1.814998 2.391725 1.447872 1.528083 1.358852 1.266666 1.421839 1.652358 1.385104 1.479353 1.399786 1.588410 1.555138 1.267887 1.366140 1.328236 1.444057 1.336893 1.360180 1.348554 1.361111 1.494671 1.615930 1.356511 1.495728 1.690713 1.624241 1.286313 1.496284 1.123568 1.278239 1.273118 1.225606 1.241639 1.379595 1.391560 1.515412 1.361774 1.370485 1.537333 1.477594 1.708282 1.508315 1.353242 1.495691 1.878485 1.697059 1.766787 1.571939 2.188465 1.446829 1.446245 1.464095 1.408277 1.911618 1.460195 1.555030 1.850528 1.798346 1.565087 1.705341 1.623851 2.268076 2.036735 2.275636 1.903132 1.827764 1.964862 1.935603 1.884524 2.147733 1.932691 1.993754 1.858425 2.229408 2.028373 2.156439 2.032517 1.717355 2.168519 2.357200 2.134218 2.045658 2.301676 2.489233 2.235647 2.418155 2.061305 1.909293 1.888884 2.081071 2.158924 2.139892 2.052473 3.078872 3.415001 2.513444 2.341954 2.285702 2.243078 2.189882 2.705134 2.319783 2.330051 2.387637 2.434421 2.550582 2.431228 2.368869 2.420505 2.520286 2.487086 2.705681 2.522755 2.749392 2.841345 2.831415 2.892747 2.930988 2.945501 2.765701 2.995982 2.940285 2.864647 2.949218 2.948177 2.817287 2.902851 2.895556 2.904771 2.911883 2.606280 2.910744 2.883161 2.817826 2.857640 2.784046 2.700471 2.721690 2.687826 2.785044 2.774098 2.651716 2.986371 2.887273 2.801805 2.827592 2.874520 3.098020 2.897091 3.060541 3.571027 2.989161 3.057486 3.682014 4.195087 5.259007 13.851863 13.870326 13.873417 29.814811 57.408510 57.408707 57.399359 57.410745 57.410167 57.407667 57.406926 57.406206 57.390838 57.395372 57.399921 57.387457 57.388691 57.395329 57.392417 57.402586 57.382407 57.385054 80.071633 80.071485 80.069979 105.844535 495.339668 1.327772020044D+03 PT14076.700S 2018-04-23T06:21:11.000+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 S O 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 H H H H 0.265685 -0.291121 -0.276889 -0.308492 -0.158917 -0.454486 -0.363708 0.541801 0.534919 -0.438764 -0.388100 -0.375968 -0.353095 -0.351455 -0.296165 -0.287595 0.243427 -0.270956 -0.256081 -0.259311 -0.256548 -0.311950 -0.465878 0.205258 0.273046 0.239814 0.208120 0.272835 0.226586 0.282048 0.224927 0.304340 0.247010 0.248371 0.233654 0.228112 0.232394 0.233843 0.229164 0.232135 0.230968 0.227019 0.00000 -10.00771 -9.95694 -9.94925 -9.94756 -9.93489 -9.93218 -9.93027 -9.93012 -9.91964 -9.90633 -9.90436 -9.90385 -9.90370 -9.90099 -9.90058 -9.89951 -9.89804 -9.89585 -7.69059 -5.71358 -5.70914 -5.69962 -0.98684 -0.87691 -0.86025 -0.81342 -0.77791 -0.77374 -0.72457 -0.70927 -0.68533 -0.68063 -0.67400 -0.65503 -0.63016 -0.60885 -0.57796 -0.56847 -0.56062 -0.53912 -0.52847 -0.51659 -0.50222 -0.48504 -0.47254 -0.45171 -0.44387 -0.43468 -0.42508 -0.41869 -0.41123 -0.40747 -0.39909 -0.39262 -0.38551 -0.38380 -0.37707 -0.37459 -0.37054 -0.35395 -0.35073 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0.63712 0.65839 0.66140 0.67440 0.68521 0.70181 0.71286 0.71804 0.73333 0.73722 0.76067 0.76472 0.77003 0.78759 0.82119 0.82560 0.83722 0.85562 0.86640 0.89222 0.89975 0.90902 0.92385 0.93138 0.93821 0.95205 0.95547 0.96717 0.98045 0.99667 0.99727 1.00669 1.02145 1.03454 1.04062 1.05260 1.08557 1.09624 1.12039 1.13064 1.14178 1.15312 1.15415 1.16220 1.18920 1.20601 1.22610 1.24558 1.26282 1.27980 1.29364 1.31058 1.34003 1.38469 1.43553 1.44820 1.48973 1.50122 1.52578 1.61064 1.72136 5.13988 5.16830 5.26634 7.51330 22.27931 22.34781 22.39314 22.48852 22.52413 22.54660 22.57199 22.57372 22.59120 22.59519 22.62186 22.65871 22.66479 22.67759 22.68401 22.70408 22.78370 22.79180 31.49278 31.54384 31.58789 41.52049 191.78060 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 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 -88.08911 -18.79276 -14.02739 -14.02418 -13.97366 -10.00771 -9.95694 -9.94925 -9.94756 -9.93489 -9.93218 -9.93027 -9.93012 -9.91964 -9.90633 -9.90436 -9.90385 -9.90370 -9.90099 -9.90058 -9.89951 -9.89804 -9.89585 -7.69059 -5.71358 -5.70914 -5.69962 -0.98684 -0.87691 -0.86025 -0.81342 -0.77791 -0.77374 -0.72457 -0.70927 -0.68533 -0.68063 -0.67400 -0.65503 -0.63016 -0.60885 -0.57796 -0.56847 -0.56062 -0.53912 -0.52847 -0.51659 -0.50222 -0.48504 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22734 0.97813 1.00703 1.07719 0.88214 1.79723 1.80324 1.79503 0.21089 0.21014 0.21156 0.68679 0.76130 0.65510 0.52054 0.70339 0.51723 1.13244 0.85928 0.95419 0.89793 0.95494 1.18114 1.26546 0.19248 0.41269 0.45121 1.15911 0.83110 0.80359 0.78243 0.94456 0.99948 1.14478 0.08003 0.18123 0.35162 1.15904 0.83132 0.81583 0.69346 0.95483 1.01289 1.17258 0.09774 0.19009 0.42165 1.15975 0.83041 0.87609 0.76075 0.97848 0.97221 0.97158 0.18163 0.16287 0.27417 1.17429 0.81416 0.72869 0.68441 0.92460 0.84305 0.87446 0.20505 0.07661 0.14698 1.17430 0.81419 0.72592 0.62649 0.92447 0.86908 0.86522 0.18555 0.10682 0.09378 1.17438 0.81395 0.76286 0.31499 0.87457 0.81473 0.88208 -0.04226 0.02261 -0.10184 1.17437 0.81396 0.76133 0.32478 0.82262 0.84356 0.90890 -0.02673 0.09896 -0.20613 1.17433 0.81427 0.73219 0.64920 0.76403 0.95081 0.91010 0.06856 0.20192 0.12992 1.17438 0.81389 0.73862 0.65977 0.83003 0.89990 0.85609 0.16994 0.12779 0.07954 1.17438 0.81387 0.73812 0.66697 0.92199 0.83165 0.83203 0.09932 0.23843 0.03957 1.17434 0.81407 0.75142 0.52691 0.85976 0.88397 0.88309 0.13405 0.08173 0.20193 1.17433 0.81408 0.74953 0.52020 0.91942 0.82915 0.88143 0.01989 0.23920 0.17505 1.17438 0.81407 0.75335 0.53286 0.85951 0.87083 0.88551 0.09339 0.06292 0.22232 1.17438 0.81406 0.75329 0.53694 0.90387 0.81023 0.90123 0.02491 0.17572 0.17448 1.17451 0.81431 0.79721 0.17682 0.79568 0.86825 0.84129 0.01895 0.10931 0.15445 1.17441 0.81413 0.75411 0.53067 0.85983 0.87888 0.86760 0.19641 0.08142 0.08625 1.17441 0.81414 0.75331 0.53595 0.91044 0.80327 0.89311 0.02320 0.22302 0.11721 1.17439 0.81419 0.75270 0.52615 0.84968 0.89588 0.86603 0.11603 0.17762 0.08466 1.17439 0.81419 0.75261 0.52843 0.93139 0.80511 0.87501 0.15537 0.18877 0.03195 1.17446 0.81414 0.74939 0.61705 0.83639 0.82235 0.91278 0.09685 0.10269 0.17618 1.17436 0.81422 0.73775 0.63976 0.77424 0.90428 0.95165 0.08547 0.13949 0.23656 0.51624 0.27970 0.50324 0.18724 0.51414 0.24547 0.51032 0.26846 0.50976 0.23221 0.51611 0.26974 0.51609 0.24275 0.51750 0.23578 0.49260 0.18653 0.51448 0.24048 0.51432 0.23937 0.51623 0.25951 0.51618 0.25803 0.51569 0.25542 0.51554 0.25441 0.51600 0.25971 0.51554 0.25581 0.51419 0.25649 0.51486 0.26105 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 S O 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 H H H H 0.214686 -0.301761 -0.277925 -0.349427 -0.167924 -0.472309 -0.385830 0.483921 0.484382 -0.395320 -0.349943 -0.356352 -0.311276 -0.322291 -0.269151 -0.269119 0.249238 -0.243707 -0.248047 -0.257340 -0.257221 -0.302290 -0.457791 0.204053 0.309512 0.240394 0.221220 0.258030 0.214151 0.241163 0.246719 0.320870 0.245044 0.246305 0.224255 0.225793 0.228895 0.230051 0.224289 0.228644 0.229321 0.224086 0.00000 8.71444665e-01 -7.56239729e-01 -6.13248385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2150 -1.9222 -1.5587 3.3212 -125.3726 -135.6078 -139.3894 6.7004 -3.2039 3.0263 8.0840 -2.1512 -5.9328 6.7004 -3.2039 3.0263 113.8072 1.6998 -85.1769 35.8043 -7.3220 -48.1433 21.9128 -2.7648 -2.1603 -8.2634 -6168.4052 -3229.8329 -1170.9769 685.3788 62.2641 734.2769 -326.6738 214.1404 -331.7925 -1871.9589 -1351.6256 -709.1455 -32.6221 61.5291 217.7956 0 -1333.513394 3.351E-9 1.564E-5 6.0102731,-1.599398,-4.4108751,4.9816061,-2.3820509,2.2499443 C01 [X(C18H19N3O1S1)] 0.8714447 -0.7562397 -0.6132484 @ 0.000005472 -0.000000238 -0.000026139 -0.000040992 0.000015321 0.000010637 0.000010808 0.000033508 -0.000020235 -0.000023702 0.000008165 0.000007892 -0.000015150 0.000048215 -0.000026363 -0.000002351 0.000044638 0.000001259 -0.000015972 -0.000039709 -0.000012734 0.000011606 -0.000016052 -0.000013077 -0.000024012 -0.000017162 -0.000005975 0.000027527 0.000003317 0.000009877 -0.000016363 0.000000949 0.000015232 0.000004287 0.000008775 0.000013108 -0.000009339 -0.000013822 -0.000006496 0.000021621 0.000012420 0.000001193 -0.000008179 0.000001507 0.000004389 -0.000011281 -0.000003062 -0.000010067 0.000057776 -0.000071256 0.000032379 -0.000009863 -0.000001497 0.000015382 0.000004011 0.000002343 -0.000002763 0.000003855 -0.000003414 0.000000658 0.000004995 0.000006032 0.000002140 -0.000007966 0.000030680 0.000002597 0.000010161 -0.000027206 0.000004507 -0.000002434 -0.000007723 0.000012626 0.000001380 -0.000018280 -0.000003091 0.000003681 0.000002333 -0.000007579 0.000009726 0.000013841 0.000000651 -0.000010205 0.000000141 0.000005297 0.000003087 0.000006379 -0.000001666 0.000010694 -0.000001990 0.000004091 0.000000686 -0.000002805 -0.000007330 -0.000001653 -0.000010889 0.000003524 -0.000006178 -0.000003943 -0.000000160 0.000000570 0.000001801 -0.000004326 0.000003582 -0.000001119 0.000000506 0.000003723 0.000001899 -0.000010787 -0.000001317 0.000001464 -0.000003562 0.000000109 -0.000002518 -0.000011661 -0.000002067 -0.000003885 0.000002499 -0.000001356 -0.000009626 0.000004659 0.000002855 0.000005132 0.000011993 0.000008169 0.000007337 0.000006917 306.2770999999998 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000294294 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2770999999998 0 1 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3469.inp" -scrdir="/scratch/" chk=000294294-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 000294294 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 32 16 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 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000183 0.000061 0.135895 0.026677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.2649551443 276 640 276 86 86 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 0 306.2770999999998 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.896426 0.000000 3.061773 6.057767 0.000000 6.068102 2.333902 4.317271 0.000000 6.348017 2.348941 4.153305 2.419510 0.000000 4.463540 5.092262 1.484805 3.490724 3.220257 0.000000 4.929927 4.562537 2.509683 2.555305 3.366800 1.549024 0.000000 2.816995 6.343508 1.432278 4.944533 4.277808 2.521751 3.701395 0.000000 2.813498 7.207817 1.429029 5.226815 5.472297 2.509373 3.094513 2.470489 0.000000 4.780305 3.739538 3.118852 1.476066 3.027352 2.580181 1.556078 3.945053 3.844452 0.000000 1.837542 7.230840 2.477045 5.775160 5.349395 3.798496 4.736493 1.423112 2.969869 4.703229 0.000000 1.836388 8.087995 2.478312 6.051130 6.453404 3.792375 4.227790 2.973490 1.423809 4.615010 2.754377 0.000000 4.129501 6.189723 2.495208 5.278481 3.930629 2.962895 4.336947 1.421668 3.692885 4.611707 2.435017 4.346006 0.000000 4.126687 7.774893 2.490773 5.761216 6.126623 2.937486 3.298450 3.695993 1.422729 4.435171 4.347195 2.435642 4.706073 0.000000 2.811595 7.897739 3.774316 6.744035 6.008379 4.970476 5.995403 2.470321 4.335743 5.843618 1.408382 4.018012 2.820892 5.673253 0.000000 2.813820 9.318626 3.773644 7.178615 7.770937 4.958210 5.233382 4.338822 2.470300 5.707874 4.020258 1.408251 5.669526 2.819759 5.144576 0.000000 6.602819 1.428969 4.631685 1.367303 1.312911 3.687377 3.247803 4.985154 5.788809 2.509284 5.931889 6.700738 4.940547 6.384950 6.709243 7.943707 0.000000 4.642601 6.924225 3.783790 6.297298 4.759184 4.358577 5.673624 2.463761 4.865140 5.749315 2.807922 5.244895 1.411322 5.962664 2.436979 6.525639 5.820994 0.000000 4.643193 9.033691 3.781300 6.916904 7.495020 4.334687 4.498127 4.869276 2.466522 5.543405 5.248540 2.810418 5.960995 1.411824 6.530779 2.437672 7.665947 7.129286 0.000000 4.132494 7.753331 4.292937 6.972836 5.751421 5.203301 6.395739 2.860824 5.134853 6.296532 2.445126 5.123689 2.453709 6.380043 1.413732 6.314538 6.657142 1.412556 7.384546 0.000000 4.134432 9.747713 4.291044 7.562123 8.232900 5.184155 5.348199 5.138162 2.862107 6.109571 5.126915 2.446546 6.376049 2.452763 6.317285 1.414515 8.373862 7.380779 1.412254 7.365240 0.000000 8.558988 1.496512 6.579447 3.581580 2.442725 5.590355 5.425897 6.646194 7.866132 4.826776 7.598819 8.806047 6.167051 8.461352 8.079171 10.109086 2.318762 6.716221 9.800955 7.670629 10.563494 0.000000 7.590558 2.419113 5.491575 3.606579 1.495718 4.585149 4.828770 5.393942 6.861436 4.464724 6.414486 7.825953 4.734394 7.520710 6.830824 9.172885 2.257396 5.252010 8.909649 6.308166 9.663219 1.569512 0.000000 5.192894 5.767121 2.154669 4.328010 3.871268 1.110457 2.199285 3.155071 2.831934 3.531992 4.481952 4.236194 3.390095 2.791844 5.610855 5.238101 4.432754 4.785075 4.157788 5.744752 5.215507 6.138668 5.091457 0.000000 4.886305 4.382395 2.112869 3.208612 2.267286 1.102349 2.141704 2.571530 3.414126 2.696666 3.902902 4.569642 2.543826 4.004626 4.859161 5.841525 3.013429 3.838979 5.408690 4.838192 6.198938 4.681060 3.549783 1.789667 0.000000 4.793446 5.532013 2.723446 3.376531 4.465386 2.188830 1.105451 4.089179 2.752783 2.188070 4.957196 3.796804 4.961333 2.670631 6.315108 4.568773 4.267868 6.311718 3.661568 6.901643 4.513734 6.485838 5.932726 2.608255 3.064634 0.000000 6.028324 4.277783 3.445243 2.590192 3.338080 2.173946 1.106338 4.586716 4.042115 2.185134 5.732044 5.259120 4.992281 3.985238 6.940285 6.197254 3.132205 6.331529 5.142693 7.201842 6.150624 5.103398 4.662132 2.435956 2.531100 1.777811 0.000000 3.953310 4.060539 2.670861 2.122339 3.002498 2.580126 2.181972 3.168298 3.551083 1.107216 3.764172 4.133216 3.890422 4.466434 4.825162 5.357569 2.785717 4.900616 5.603282 5.312396 5.993285 4.975733 4.400953 3.673200 2.553363 2.783728 3.023422 0.000000 4.879156 4.378579 3.748083 2.074829 4.066725 3.431586 2.195118 4.653659 4.135560 1.103998 5.197047 4.689441 5.510005 4.643983 6.383716 5.599187 3.353706 6.621347 5.534946 7.015037 5.972138 5.631618 5.453496 4.321927 3.736470 2.323994 2.792187 1.777183 0.000000 4.998897 5.792859 2.737507 5.060020 3.449014 2.647070 4.081316 2.183213 4.002534 4.562359 3.432666 4.933348 1.093102 4.758481 3.913717 6.223806 4.576967 2.166493 6.096638 3.436410 6.733472 5.655632 4.177188 2.848347 2.053867 4.816972 4.518547 4.059800 5.560814 0.000000 4.994715 7.409010 2.730011 5.539262 5.763423 2.614086 2.988911 4.002552 2.182983 4.382277 4.932147 3.433032 4.756670 1.093709 6.226270 3.913155 6.058794 6.097577 2.167887 6.736792 3.436542 8.024359 7.102210 2.124903 3.666887 2.496918 3.407812 4.591677 4.726210 4.555606 0.000000 6.761579 2.415094 5.217250 1.018325 3.275781 4.413646 3.280008 5.893972 6.001295 2.168857 6.640834 6.752607 6.282828 6.460264 7.612772 7.791132 2.035014 7.275310 7.516384 7.895885 8.133945 3.864483 4.255996 5.205758 4.208757 3.918652 3.187029 2.897018 2.297409 6.077847 6.247843 0.000000 2.922375 8.721784 4.642478 7.522416 6.960324 5.923808 6.839451 3.453775 4.993670 6.585469 2.166768 4.382116 3.915984 6.337756 1.095256 5.322425 7.571464 3.436016 7.031354 2.184673 6.605634 8.958303 7.775697 6.589563 5.875091 7.066895 7.834096 5.539704 6.998423 5.008793 7.008799 8.330025 0.000000 2.926993 10.060828 4.643062 7.928099 8.566465 5.914738 6.167981 4.997410 3.453757 6.466428 4.385526 2.166338 6.334342 3.914907 5.322232 1.095284 8.713718 7.025658 3.436318 6.602027 2.184984 10.870272 9.946205 6.267665 6.731424 5.522099 7.169869 6.024380 6.277313 7.006416 5.008282 8.502088 5.273047 0.000000 5.737713 7.097013 4.660693 6.800650 4.947633 4.995638 6.335974 3.448584 5.803490 6.440236 3.903475 6.287133 2.168139 6.800345 3.433686 7.559366 6.124754 1.095613 8.006693 2.179311 8.348751 6.655867 5.142458 5.306619 4.327053 7.066888 6.857911 5.660651 7.386501 2.479712 6.809291 7.777557 4.348926 8.086322 0.000000 5.738188 9.590300 4.657797 7.505409 8.120559 4.968656 5.031481 5.807820 3.451558 6.209469 6.291412 3.906028 6.799063 2.169459 7.566125 3.434572 8.262238 8.008079 1.095676 8.354459 2.179287 10.359231 9.514466 4.605682 6.056203 4.146998 5.487527 6.414407 6.177773 6.808368 2.482514 8.052328 8.093940 4.349320 8.825262 0.000000 4.988419 8.486988 5.387698 7.885291 6.562037 6.271921 7.459270 3.955612 6.200864 7.291880 3.436992 6.102064 3.448345 7.442596 2.179379 7.228253 7.488755 2.185321 8.406138 1.094798 8.320493 8.292804 6.943790 6.794766 5.845587 7.986511 8.245808 6.283919 8.003449 4.341789 7.808110 8.786845 2.519694 7.417680 2.522417 9.377740 0.000000 4.990813 10.761467 5.385766 8.539702 9.304968 6.251930 6.341490 6.204143 3.956848 7.090029 6.105774 3.437993 7.437885 3.447639 7.231372 2.179981 9.404666 8.401714 2.184842 8.320360 1.094751 11.615858 10.743333 6.236228 7.280467 5.440693 7.098708 7.010526 6.861283 7.803722 4.342433 9.055581 7.422081 2.519720 9.370967 2.522165 9.236762 0.000000 9.414948 2.111326 7.214127 4.173235 3.131635 6.072291 5.857704 7.393754 8.463569 5.454291 8.448176 9.505406 6.871964 8.908721 8.981619 10.772123 3.000378 7.487492 10.239953 8.538304 11.109663 1.103730 2.246458 6.463855 5.211888 6.895755 5.338656 5.760602 6.241101 6.227271 8.354975 4.361179 9.902235 11.592091 7.361112 10.701697 9.176422 12.147857 0.000000 9.018129 2.106859 7.313999 4.276666 3.257313 6.460175 6.311162 7.236181 8.621606 5.532395 8.052305 9.455513 6.728847 9.324621 8.393078 10.782518 3.098510 7.095907 10.658663 7.939706 11.336469 1.101611 2.252681 7.084941 5.521623 7.357963 6.083569 5.557242 6.267169 6.328372 8.960675 4.455875 9.201060 11.476080 6.987859 11.272426 8.452038 12.391862 1.807644 0.000000 7.471584 3.118083 5.696761 4.235577 2.139821 5.040752 5.452580 5.321916 7.108790 4.961303 6.180565 7.937900 4.545334 7.929076 6.378940 9.326323 2.960974 4.774074 9.316946 5.733635 9.953647 2.230520 1.106168 5.626235 3.962371 6.537687 5.467225 4.657222 5.936273 4.159386 7.622461 4.906912 7.272499 10.018992 4.578105 10.008180 6.240430 11.043900 3.053904 2.427475 0.000000 8.144113 3.239110 5.784307 4.354979 2.143299 4.763900 5.174225 5.710378 7.142931 5.118301 6.854060 8.218742 4.882979 7.669508 7.260275 9.542619 3.055735 5.411150 9.072615 6.617496 9.931314 2.227410 1.104645 5.037763 3.735898 6.269069 4.873651 5.125712 6.153670 4.128573 7.131055 5.030391 8.264771 10.375527 5.149793 9.598688 7.239605 11.008447 2.420271 2.968813 1.787782 0.000000 C18H19N3OS 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 0 306.2770999999998 AuxInfo=1/0/N:18,19,20,21,7,13,14,15,16,10,23,6,22,8,9,11,12,17,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:42SONNN2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s4s7;s1s8;s1s9;s8;s9;s11;s12;s2s4s5;s13;s14;s15s18;s16s19;s2;s5s22;s6;s6;s7;s7;s10;s10;s13;s14;s4;s15;s16;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571357 0.1583450 0.1258670 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= 16290 NPrTT= 82349 LenC2= 14151 LenP2D= 44104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 264 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1333.13569765297 -1333.14984825516 -0.014150602191 -1333.40621670044 -0.256368445276 -1333.34368814046 0.062528559976 -1333.50875704257 -0.165068902109 -1333.51240336926 -0.003646326692 -1333.51302518047 -0.000621811209 -1333.51316372073 -0.000138540254 -1333.51318163880 -0.000017918068 -1333.51340016644 -0.000218527643 -1333.51340601262 -0.000005846178 -1333.51340341185 0.000002600763 -1333.51340680023 -0.000003388373 -1333.51340686967 -0.000000069445 -1333.51340687161 -0.000000001943 -1333.51340687204 -0.000000000425 -1333.51340687204 0.000000000000 -1333.51340687213 -0.000000000094 -1333.51340687 18 1.327771864358e+03 -7.137727165650e+03 2.469176939276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 402652484 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= 770000000 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= 1.63D-14 1.00D-09 XBig12= 5.01D+02 8.11D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 9.79D+01 2.41D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.21D+00 1.41D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 9.40D-04 2.40D-03. 92 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 9.73D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.04D-11 2.06D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.72D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 610 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.334 50.900 267.051 -31.462 10.363 171.129 434.281 96.975 510.183 -91.372 29.530 356.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7061.400S 2018-04-23T06:50:48.000+02:00 -88.08913 -18.79277 -14.02741 -14.02417 -13.97367 -10.00771 -9.95694 -9.94925 -9.94758 -9.93488 -9.93218 -9.93026 -9.93011 -9.91963 -9.90633 -9.90436 -9.90385 -9.90371 -9.90099 -9.90058 -9.89951 -9.89805 -9.89585 -7.69061 -5.71360 -5.70916 -5.69964 -0.98685 -0.87691 -0.86025 -0.81342 -0.77790 -0.77373 -0.72457 -0.70927 -0.68533 -0.68063 -0.67400 -0.65503 -0.63016 -0.60885 -0.57797 -0.56847 -0.56062 -0.53912 -0.52847 -0.51659 -0.50222 -0.48504 -0.47255 -0.45171 -0.44387 -0.43468 -0.42508 -0.41869 -0.41123 -0.40747 -0.39909 -0.39262 -0.38552 -0.38380 -0.37707 -0.37459 -0.37055 -0.35395 -0.35073 -0.33920 -0.33676 -0.32874 -0.32236 -0.31716 -0.31365 -0.31179 -0.30639 -0.30108 -0.29512 -0.28468 -0.26355 -0.25226 -0.22578 -0.22451 -0.22202 -0.21727 -0.19278 -0.18551 -0.15682 -0.04035 -0.03591 -0.03125 -0.01548 0.01188 0.01432 0.02886 0.03763 0.06279 0.08638 0.09243 0.09722 0.09875 0.10056 0.10221 0.11259 0.11837 0.12391 0.12757 0.13136 0.13535 0.14014 0.14062 0.14457 0.14641 0.15351 0.15572 0.16208 0.17182 0.18305 0.18573 0.19211 0.19495 0.20696 0.20791 0.21924 0.22906 0.23078 0.23653 0.24172 0.24568 0.24914 0.25112 0.26087 0.26476 0.26913 0.27874 0.28341 0.28757 0.29278 0.29825 0.30379 0.30889 0.32009 0.32404 0.32984 0.33689 0.33879 0.34197 0.34851 0.35181 0.35452 0.36363 0.36449 0.36869 0.37010 0.37292 0.37729 0.38202 0.38560 0.39018 0.39429 0.40314 0.40557 0.40774 0.41328 0.41860 0.42247 0.42759 0.43013 0.44132 0.44520 0.45012 0.45896 0.46354 0.47610 0.48183 0.49163 0.50660 0.51489 0.52046 0.52691 0.54273 0.55005 0.55835 0.57408 0.58711 0.59671 0.60081 0.61386 0.61741 0.62472 0.63712 0.65834 0.66140 0.67440 0.68521 0.70180 0.71286 0.71804 0.73329 0.73719 0.76066 0.76470 0.77001 0.78759 0.82119 0.82556 0.83720 0.85561 0.86638 0.89222 0.89974 0.90903 0.92386 0.93136 0.93821 0.95205 0.95547 0.96717 0.98046 0.99664 0.99727 1.00667 1.02146 1.03453 1.04063 1.05262 1.08558 1.09624 1.12037 1.13063 1.14177 1.15311 1.15413 1.16221 1.18917 1.20600 1.22609 1.24556 1.26283 1.27976 1.29362 1.31054 1.34006 1.38468 1.43554 1.44818 1.48972 1.50122 1.52580 1.61061 1.72136 5.13988 5.16828 5.26633 7.51329 22.27930 22.34781 22.39314 22.48852 22.52413 22.54660 22.57199 22.57372 22.59120 22.59520 22.62187 22.65871 22.66478 22.67759 22.68401 22.70407 22.78369 22.79180 31.49279 31.54383 31.58787 41.52048 191.78058 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 S O 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 H H H H 0.214674 -0.301759 -0.277928 -0.349419 -0.167890 -0.472037 -0.385813 0.483578 0.483970 -0.395501 -0.349448 -0.356176 -0.311199 -0.322231 -0.269232 -0.269164 0.249157 -0.243721 -0.248061 -0.257295 -0.257247 -0.302153 -0.457761 0.203993 0.309510 0.240376 0.221242 0.258103 0.214180 0.241182 0.246671 0.320866 0.245045 0.246309 0.224255 0.225778 0.228870 0.230061 0.224244 0.228607 0.229299 0.224065 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 S O N N N C C C C C C C C C C C C C C C C C C 0.214674 -0.301759 -0.277928 -0.028553 -0.167890 0.041466 0.075805 0.483578 0.483970 0.076782 -0.349448 -0.356176 -0.070017 -0.075560 -0.024187 -0.022855 0.249157 -0.019466 -0.022283 -0.028425 -0.027186 0.150697 -0.004396 0.00000 1.11765923e+00 -5.59233605e-01 -3.80573096e-01 2.61334461e+02 5.08995182e+01 2.67050557e+02 -3.14620594e+01 1.03628149e+01 1.71128632e+02 -9.7040 -2.6776 -0.0007 -0.0005 0.0007 5.8600 15.1062 24.4011 29.2346 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 14.5549 24.2093 29.1174 57.1517 61.1621 77.7220 84.7082 110.0066 123.3712 152.5261 161.6373 186.6479 227.1854 244.1920 252.0980 318.9327 323.2814 338.6771 367.8870 397.3533 400.2249 417.7082 422.4445 440.4185 447.2475 493.5444 512.4311 526.9535 534.7790 573.5105 606.9577 646.0463 658.0770 659.7702 673.5425 715.8632 717.9337 720.8139 734.2822 748.5237 753.3938 815.5240 827.3555 842.1952 847.9218 850.3820 864.2080 901.0208 915.7761 927.6374 928.5359 938.7865 953.3313 969.3324 969.5473 993.6546 1021.3233 1026.5737 1036.7960 1044.0855 1053.8646 1077.2593 1085.3973 1099.7224 1110.7238 1123.8342 1142.3160 1158.8183 1171.3844 1174.5142 1196.5654 1206.8258 1223.7007 1232.5507 1250.5202 1255.9476 1278.6306 1296.3792 1304.0904 1318.0066 1325.5237 1339.8599 1361.9354 1370.8758 1382.8965 1394.7833 1428.6093 1430.8389 1451.8607 1459.4121 1465.8917 1477.7399 1478.0442 1490.5677 1501.1854 1508.0883 1567.0394 1581.7290 1584.1381 1610.7322 1682.7859 2948.9679 2993.4209 2994.5367 3000.0886 3022.8262 3045.0102 3050.8168 3061.0436 3070.5610 3099.7506 3130.2810 3130.8884 3141.0376 3141.5187 3157.1595 3161.6732 3169.6499 3174.6399 3597.4275 4.8144 5.1875 4.5627 5.5287 3.4000 4.7002 2.9291 3.5862 4.1913 4.0209 3.8607 3.4468 4.8381 3.9780 4.5708 4.0088 4.3277 6.4714 3.2255 1.2703 3.4292 4.9379 4.1307 3.2282 2.8061 3.2131 3.9327 4.0141 4.8908 3.9644 5.7717 10.0187 5.7521 5.0843 6.2500 3.9679 4.3020 3.8448 4.6734 1.2813 1.3723 3.2441 1.3048 1.8599 1.3845 1.8592 4.1404 2.8689 3.6858 1.3785 1.3978 3.0192 3.4728 1.3122 1.3101 3.6377 6.9761 4.9334 2.8753 2.0629 3.0588 2.9718 1.5982 2.9736 2.3435 1.6794 1.5353 1.1037 1.0624 1.0770 1.1828 1.3391 1.5297 2.1690 1.5624 1.7063 1.6454 1.2119 1.2691 1.3337 2.1087 1.3350 1.3137 5.7925 8.9186 1.3291 2.2536 2.3298 1.0911 2.5282 1.1315 2.3103 1.1778 1.0963 1.6022 1.0936 6.0549 6.7909 6.6170 6.9459 8.6249 1.0667 1.0610 1.0631 1.0610 1.0628 1.1020 1.0985 1.1012 1.0990 1.1098 1.0850 1.0851 1.0900 1.0908 1.0934 1.0956 1.1002 1.0975 1.0775 0.0006 0.0018 0.0023 0.0106 0.0075 0.0167 0.0124 0.0256 0.0376 0.0551 0.0594 0.0707 0.1471 0.1398 0.1712 0.2403 0.2665 0.4373 0.2572 0.1182 0.3236 0.5076 0.4343 0.3689 0.3307 0.4611 0.6084 0.6567 0.8241 0.7683 1.2528 2.4637 1.4677 1.3040 1.6705 1.1980 1.3064 1.1770 1.4846 0.4230 0.4589 1.2712 0.5262 0.7773 0.5865 0.7921 1.8219 1.3722 1.8212 0.6989 0.7101 1.5678 1.8596 0.7264 0.7256 2.1161 4.2874 3.0632 1.8210 1.3250 2.0016 2.0319 1.1093 2.1188 1.7034 1.2497 1.1804 0.8732 0.8589 0.8754 0.9977 1.1491 1.3496 1.9414 1.4395 1.5858 1.5850 1.2000 1.2716 1.3650 2.1829 1.4120 1.4356 6.4137 10.0490 1.5234 2.7099 2.8103 1.3551 3.1726 1.4325 2.9725 1.5160 1.4352 2.1274 1.4654 8.7602 10.0102 9.7836 10.6176 14.3901 5.4655 5.6014 5.6168 5.6267 5.7219 6.0201 6.0240 6.0793 6.1047 6.2827 6.2638 6.2671 6.3361 6.3426 6.4214 6.4526 6.5122 6.5168 8.2155 0.0142 0.7935 0.5266 1.2264 1.5498 1.0384 0.3880 1.4011 2.4354 2.9118 0.3409 2.7686 0.8959 3.8092 0.7042 2.8005 3.2078 0.7376 24.0359 82.7984 10.6996 2.1704 1.4705 1.7466 27.1699 11.3173 4.1787 0.3707 6.8061 2.2011 3.1117 12.5546 4.6455 1.6425 5.6176 0.2759 6.4603 13.7448 3.8966 27.6574 165.2928 6.4102 2.8785 25.8320 0.8504 7.6281 15.8419 55.7870 43.4066 1.4991 2.4113 23.5162 13.5987 0.1333 0.1656 83.6928 26.0008 2.8928 7.6733 14.2528 0.9280 16.2278 0.8389 4.6003 8.0367 24.0614 12.7447 1.3276 1.6754 0.8976 16.4021 20.3340 34.2051 143.6543 33.7102 11.8651 0.4110 2.2806 1.9082 21.4061 137.6228 3.1454 10.9108 6.3243 5.5323 5.6115 5.7361 19.3545 26.7689 276.1089 20.0849 23.4062 2.9524 3.5752 124.4054 11.5047 0.8843 2.4791 33.4168 29.2361 332.5782 57.5450 57.3064 16.8284 26.5878 65.3000 31.7026 69.4790 6.0689 22.6138 37.2392 2.4912 1.4579 9.0907 11.4743 24.5704 30.9539 24.7971 11.9133 55.8390 16 8 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 1 1 1 1 0.09 -0.01 0.01 -0.06 0.08 0.00 0.01 -0.05 -0.02 -0.02 -0.07 -0.08 -0.10 0.09 0.06 -0.02 -0.08 -0.04 -0.04 -0.09 -0.05 0.05 -0.05 -0.03 0.00 -0.02 0.00 -0.02 -0.12 -0.05 0.09 -0.03 -0.01 0.03 0.01 0.02 0.05 -0.07 -0.05 -0.05 0.00 0.00 0.12 -0.03 -0.01 0.01 0.04 0.04 -0.06 0.03 -0.01 0.09 -0.07 -0.05 -0.07 0.03 0.02 0.12 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