Gaussian 09 GINC-KIMIK2070 CBGUSER 000179723 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2516999999998 0 1 AuxInfo=1/0/N:9,10,11,21,20,18,19,16,17,13,15,8,12,14,7,6,5,3,4,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.2,20.1/rA:43SO1NNN2NCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s3;s1s4s5;s13;s15;s15;s16;s17;s18s19;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s6;s6;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30598.inp" -scrdir="/scratch/" chk=000179723.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 000179723 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 32 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 21 14 21 12 5 8 13 6 12 14 14 34 35 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 15 32 33 16 17 18 36 19 37 20 38 20 39 40 41 42 43 1.761 1.804 1.216 1.3776 1.5111 1.5093 1.4171 1.4191 1.4312 1.302 1.0306 1.0298 1.5846 1.5376 1.5329 1.5381 1.5292 1.1241 1.1054 1.0949 1.0932 1.094 1.0987 1.0954 1.0947 1.0953 1.0979 1.5117 1.1129 1.1153 1.402 1.403 1.3984 1.0877 1.3959 1.0971 1.398 1.0885 1.3994 1.0884 1.0876 1.0984 1.0983 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 8 6 6 12 3 4 4 34 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 3 3 3 15 15 32 1 1 4 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 41 41 42 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 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120.0967 120.052 111.9995 112.0232 107.7746 107.1189 108.9225 108.937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 8 13 5 5 5 13 13 13 5 5 5 8 8 8 12 12 14 14 6 6 14 14 6 6 12 12 3 3 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 3 3 32 32 33 33 13 13 17 17 13 13 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 5 5 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 41 42 43 14 14 7 12 22 7 12 22 15 32 33 15 32 33 34 35 34 35 2 8 2 8 1 5 1 5 1 4 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 177.2252 -2.6675 60.3827 -60.0073 -179.8284 -3.204 129.4222 -106.5025 17.2131 137.3279 121.9323 -114.352 5.7628 72.4322 -51.4358 -169.1791 -151.9584 84.1736 -33.5697 -54.4126 61.6756 118.2916 -125.6202 4.3335 -175.3806 -168.1016 12.1842 9.5615 -170.5467 -177.4373 2.4545 172.4327 -7.4496 -55.3988 177.8446 63.04 65.6137 -61.1428 -175.9475 -173.5929 59.6505 -55.1541 61.1277 -179.6716 -59.3704 -60.2981 58.9026 179.2038 178.9562 -61.8431 58.4581 61.8031 -58.8899 -178.0707 -177.9656 61.3413 -57.8394 -57.9368 -178.6298 62.1894 60.3154 -179.7822 -60.0046 -57.7744 62.128 -178.0944 -178.497 -58.5946 61.183 159.1849 -21.1201 -78.229 101.466 36.8926 -143.4125 -133.9139 47.847 -9.3863 172.3746 107.9217 -70.3175 -177.7066 2.7434 0.5424 -179.0076 177.9333 -3.2912 -0.3059 178.4695 -0.2985 179.9089 179.2547 -0.5379 -0.1767 179.6906 -178.9363 0.9311 -0.1838 -179.944 179.6083 -0.1518 0.4219 -179.8178 -179.4454 0.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13649 LenP2D= 42890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00248 0.00273 0.00317 0.00334 0.00369 0.00673 0.00753 0.00897 0.01042 0.01109 0.01218 0.01350 0.01652 0.01706 0.01976 0.02061 0.02085 0.02103 0.02109 0.02114 0.02121 0.02129 0.02141 0.02854 0.04648 0.04741 0.04888 0.05202 0.05255 0.05348 0.05355 0.05389 0.05528 0.05587 0.05603 0.05842 0.06118 0.06320 0.06587 0.09934 0.10261 0.10384 0.13750 0.14155 0.14762 0.14968 0.15658 0.15902 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16018 0.16029 0.16063 0.16087 0.16104 0.16394 0.18487 0.19426 0.20839 0.21962 0.22002 0.22613 0.23135 0.23661 0.24218 0.24621 0.24876 0.25086 0.25518 0.26113 0.26372 0.27671 0.28426 0.28896 0.29052 0.29373 0.29647 0.30381 0.31139 0.31505 0.32081 0.32301 0.32843 0.33748 0.33858 0.33874 0.33926 0.34031 0.34131 0.34197 0.34223 0.34253 0.34342 0.34403 0.34540 0.34990 0.35024 0.35080 0.35151 0.37249 0.39678 0.41145 0.41741 0.41905 0.42728 0.42808 0.43383 0.45159 0.45524 0.46047 0.46619 0.47958 0.64207 0.89616 RFO step: Lambda=-1.11177125D-06. 1 2 3 0.00293539 0.00000664 0.00000000 0.00000596 0.00000532 0.00000532 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 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 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 3.45306 3.56217 2.39179 2.65754 2.82494 2.78146 2.69200 2.66045 2.69295 2.47535 1.94742 1.94333 2.99795 2.93235 2.92736 2.93267 2.90115 2.09423 2.08553 2.08950 2.09285 2.08933 2.08727 2.08929 2.08982 2.09017 2.08473 2.89179 2.10320 2.09020 2.67896 2.67329 2.66905 2.07502 2.67004 2.06782 2.67270 2.07106 2.67176 2.07138 2.07075 2.07634 2.07754 2.08151 1.70561 2.13326 1.98584 2.10517 2.09772 2.04818 2.12353 2.06855 1.93162 1.91880 1.93834 1.88402 1.93381 1.91302 1.91304 1.89913 1.92016 1.97011 1.93185 1.89275 1.96966 1.85969 1.83131 1.95043 1.91611 1.94178 1.88185 1.89470 1.87649 1.95043 1.94086 1.91946 1.88854 1.87728 1.88488 1.94496 1.91142 1.95702 1.88679 1.87303 1.88832 2.11097 2.15837 2.01367 2.01174 1.93749 1.85759 1.89115 1.89101 1.86915 2.00832 2.12547 2.14882 2.06523 2.14251 2.07477 2.10851 2.08729 2.08738 2.10222 2.07983 2.10088 2.09449 2.09228 2.09640 2.10181 2.08873 2.09263 2.08447 2.09908 2.09961 1.91985 1.91966 1.83638 1.91048 1.93750 1.93898 3.12133 -0.05589 1.08845 -1.01717 -3.10678 -0.21984 2.56114 -1.68968 0.53709 2.53713 1.83653 -2.21989 -0.21984 1.01180 -1.14646 3.10859 -2.48401 1.64092 -0.38722 -1.13980 1.00790 1.82735 -2.30813 0.08474 -3.03725 -2.87472 0.28648 0.21023 -2.89520 -3.10855 0.06920 3.06626 -0.11386 -1.05972 3.01673 1.01596 1.03512 -1.17161 3.11080 -3.12571 0.95075 -1.05003 1.05907 -3.13696 -1.06196 -1.04880 1.03836 3.11336 3.13393 -1.06211 1.01290 1.09870 -1.01378 -3.10082 -3.10707 1.06363 -1.02341 -1.01946 -3.13194 1.06421 0.96127 3.04804 -1.13876 -1.09531 0.99145 3.08784 3.09181 -1.10461 0.99177 2.61905 -0.54275 -1.43713 1.68426 0.58070 -2.58109 -2.83185 0.34982 -0.64933 2.53234 1.37297 -1.72855 -3.08770 0.05631 0.01540 -3.12378 3.08910 -0.07679 -0.01220 3.10509 -0.00805 3.13953 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0.00014 0.00010 -0.00017 -0.00003 -0.00002 0.00001 -0.00010 -0.00001 -0.00004 -0.00004 -0.00009 -0.00003 -0.00006 0.00002 -0.00011 0.00016 0.00003 -0.00049 0.00050 0.00022 -0.00008 -0.00014 -0.00012 -0.00017 0.00000 0.00017 -0.00002 0.00000 -0.00009 -0.00008 -0.00005 0.00040 0.00027 -0.00047 -0.00128 0.00026 -0.00014 -0.00055 0.00006 -0.00019 0.00004 -0.00007 -0.00033 -0.00048 0.00085 0.00000 -0.00016 0.00013 -0.00020 0.00105 0.00043 -0.00069 -0.00022 -0.00040 0.00002 0.00010 0.00007 -0.00026 0.00009 -0.00002 0.00017 -0.00031 -0.00003 0.00005 0.00005 0.00007 0.00019 -0.00004 0.00029 0.00004 -0.00027 -0.00023 0.00032 -0.00058 0.00024 0.00013 0.00006 -0.00042 0.00047 0.00035 -0.00066 0.00000 -0.00059 0.00060 0.00157 -0.00174 0.00013 -0.00024 0.00009 0.00015 0.00010 -0.00040 0.00031 0.00020 -0.00001 -0.00019 -0.00027 0.00020 0.00007 0.00009 -0.00027 0.00019 -0.00037 -0.00044 -0.00031 0.00032 0.00037 0.00039 -0.00103 -0.00052 0.00164 0.00177 0.00171 0.00520 0.00058 -0.00506 -0.00529 -0.00495 -0.00033 -0.00056 -0.00022 0.00041 -0.00037 0.00063 -0.00377 -0.00455 -0.00355 0.00376 0.00357 0.00102 0.00083 -0.00143 -0.00060 0.00138 0.00221 0.00034 -0.00016 -0.00235 -0.00285 -0.00147 -0.00092 0.00063 -0.00007 0.00090 0.00013 -0.00057 0.00040 0.00054 -0.00016 0.00081 -0.00273 -0.00298 -0.00290 -0.00193 -0.00219 -0.00211 -0.00199 -0.00224 -0.00216 0.00193 0.00196 0.00209 0.00121 0.00124 0.00137 0.00109 0.00112 0.00125 -0.00349 -0.00335 -0.00348 -0.00348 -0.00334 -0.00347 -0.00345 -0.00331 -0.00344 0.00218 0.00134 0.00222 0.00138 0.00138 0.00054 0.00276 0.00388 0.00331 0.00442 0.00296 0.00408 0.00073 0.00023 -0.00039 -0.00089 -0.00079 -0.00071 0.00030 0.00038 0.00015 0.00032 0.00065 0.00082 0.00002 0.00037 -0.00005 0.00030 0.00018 0.00023 0.00000 0.00005 -0.00026 -0.00031 -0.00062 -0.00067 3.45336 3.56318 2.39151 2.65797 2.82472 2.78153 2.69179 2.66034 2.69322 2.47548 1.94749 1.94335 2.99859 2.93249 2.92747 2.93250 2.90112 2.09421 2.08553 2.08940 2.09284 2.08929 2.08723 2.08920 2.08979 2.09011 2.08476 2.89168 2.10336 2.09023 2.67847 2.67379 2.66927 2.07494 2.66990 2.06770 2.67253 2.07106 2.67193 2.07136 2.07076 2.07625 2.07745 2.08146 1.70601 2.13352 1.98537 2.10389 2.09798 2.04804 2.12298 2.06862 1.93143 1.91884 1.93827 1.88368 1.93332 1.91387 1.91304 1.89896 1.92029 1.96990 1.93290 1.89318 1.96897 1.85947 1.83091 1.95044 1.91620 1.94185 1.88158 1.89479 1.87647 1.95061 1.94055 1.91943 1.88859 1.87734 1.88495 1.94515 1.91138 1.95731 1.88683 1.87276 1.88809 2.11129 2.15779 2.01392 2.01187 1.93754 1.85717 1.89161 1.89136 1.86849 2.00832 2.12488 2.14942 2.06680 2.14077 2.07489 2.10827 2.08738 2.08753 2.10232 2.07943 2.10118 2.09469 2.09227 2.09621 2.10154 2.08893 2.09270 2.08456 2.09881 2.09979 1.91948 1.91922 1.83607 1.91080 1.93787 1.93937 3.12030 -0.05640 1.09009 -1.01540 -3.10507 -0.21464 2.56172 -1.69474 0.53179 2.53218 1.83620 -2.22045 -0.22006 1.01221 -1.14684 3.10922 -2.48778 1.63636 -0.39077 -1.13605 1.01147 1.82837 -2.30730 0.08331 -3.03785 -2.87334 0.28869 0.21058 -2.89536 -3.11090 0.06635 3.06480 -0.11478 -1.05909 3.01667 1.01685 1.03524 -1.17218 3.11119 -3.12517 0.95059 -1.04922 1.05634 -3.13995 -1.06486 -1.05073 1.03617 3.11125 3.13194 -1.06435 1.01073 1.10063 -1.01182 -3.09874 -3.10586 1.06487 -1.02204 -1.01837 -3.13082 1.06545 0.95778 3.04469 -1.14224 -1.09879 0.98812 3.08437 3.08836 -1.10792 0.98833 2.62123 -0.54141 -1.43491 1.68563 0.58209 -2.58055 -2.82909 0.35370 -0.64603 2.53676 1.37593 -1.72447 -3.08697 0.05654 0.01501 -3.12466 3.08832 -0.07750 -0.01190 3.10547 -0.00790 3.13986 3.13178 -0.00365 0.00172 3.13712 -3.11534 0.02006 -0.00249 -3.13678 3.13292 -0.00137 0.00556 3.13985 -3.12982 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000046 0.009784 0.002934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.080077e-06 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 21 14 21 12 5 8 13 6 12 14 14 34 35 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 15 32 33 16 17 18 36 19 37 20 38 20 39 40 41 42 43 1.8273 1.885 1.2657 1.4063 1.4949 1.4719 1.4245 1.4079 1.425 1.3099 1.0305 1.0284 1.5864 1.5517 1.5491 1.5519 1.5352 1.1082 1.1036 1.1057 1.1075 1.1056 1.1045 1.1056 1.1059 1.1061 1.1032 1.5303 1.113 1.1061 1.4176 1.4146 1.4124 1.0981 1.4129 1.0942 1.4143 1.096 1.4138 1.0961 1.0958 1.0987 1.0994 1.1015 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 14 5 5 8 6 6 12 3 4 4 34 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 3 3 3 15 15 32 1 1 4 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 41 41 42 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 13 13 12 14 14 14 34 35 35 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 8 8 15 32 33 32 33 33 4 5 5 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 41 42 43 42 43 43 97.724 122.2265 113.78 120.6175 120.1905 117.3523 121.6694 118.5193 110.6739 109.9391 111.0589 107.9461 110.799 109.608 109.6093 108.812 110.017 112.8788 110.6867 108.4468 112.8532 106.5521 104.9261 111.7512 109.7849 111.2557 107.8218 108.5586 107.5151 111.7516 111.2033 109.977 108.2052 107.5603 107.9957 111.4377 109.5161 112.1291 108.1051 107.3166 108.1929 120.9496 123.6653 115.3749 115.2641 111.0099 106.4321 108.3547 108.347 107.0946 115.0681 121.7804 123.1181 118.3289 122.7567 118.8755 120.8089 119.593 119.5979 120.4486 119.1653 120.3714 120.0054 119.879 120.1147 120.4247 119.6755 119.8987 119.4313 120.2687 120.2987 109.9995 109.9886 105.2169 109.4623 111.0106 111.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 8 13 5 5 5 13 13 13 5 5 5 8 8 8 12 12 14 14 6 6 14 14 6 6 12 12 3 3 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 3 3 32 32 33 33 13 13 17 17 13 13 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 5 5 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 41 42 43 14 14 7 12 22 7 12 22 15 32 33 15 32 33 34 35 34 35 2 8 2 8 1 5 1 5 1 4 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 4 2 4 2 4 16 17 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 178.8392 -3.202 62.3635 -58.2794 -178.0053 -12.5958 146.7423 -96.8114 30.7727 145.3671 105.2257 -127.1902 -12.5959 57.9718 -65.6876 178.1088 -142.3231 94.0176 -22.186 -65.306 57.7487 104.6992 -132.2461 4.8553 -174.0214 -164.7093 16.414 12.0456 -165.8827 -178.1067 3.965 175.684 -6.5236 -60.7176 172.8462 58.21 59.3079 -67.1284 178.2355 -179.09 54.4738 -60.1624 60.6802 -179.7348 -60.8458 -60.0915 59.4935 178.3824 179.5608 -60.8542 58.0347 62.9509 -58.0854 -177.664 -178.0221 60.9416 -58.637 -58.4106 -179.4469 60.9745 55.0769 174.6398 -65.2464 -62.7568 56.8061 176.9199 177.1477 -63.2894 56.8244 150.0602 -31.0973 -82.3416 96.5009 33.2718 -147.8858 -162.2531 20.0433 -37.2041 145.0923 78.6652 -99.0384 -176.9121 3.2262 0.8825 -178.9792 176.9926 -4.3998 -0.699 177.9086 -0.461 179.8821 179.4006 -0.2563 0.0977 179.7225 -178.493 1.1318 -0.1529 -179.7374 179.5032 -0.0813 0.3335 179.9178 -179.2904 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2516999999998 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4.599827 3.120018 4.320364 2.886420 5.109118 3.968267 4.967344 6.058493 3.078403 0.000000 7.140940 5.392041 4.028188 5.555173 5.030308 6.793645 2.189072 3.511746 1.105717 2.766380 2.763933 4.765643 4.513346 5.620236 4.902933 6.069005 4.582073 6.812877 5.527935 6.580798 7.331761 3.723075 1.785364 0.000000 7.137353 4.692234 3.385955 5.233392 4.697204 6.533255 2.209173 2.790884 1.107488 3.510293 2.763760 4.185574 3.510635 5.399696 4.235935 5.239363 4.453889 6.216436 5.569724 6.362322 7.384306 2.493172 1.795133 1.784999 0.000000 4.203123 3.649886 3.459559 2.832861 3.505449 3.645145 2.211676 2.868818 3.512821 1.105626 2.795043 2.864836 4.864218 3.147692 5.575776 6.984795 5.210303 7.901257 6.382648 7.645664 5.108794 3.863179 3.832030 3.780337 4.383085 0.000000 4.215938 4.622169 2.709777 3.476922 2.783994 4.637824 2.203944 2.820436 2.798673 1.104535 3.512684 3.533376 3.874653 3.087005 4.178265 5.589381 3.555120 6.338093 4.639142 5.945029 4.429760 3.810766 2.611857 3.138644 3.826015 1.790381 0.000000 5.627299 4.905598 4.055508 4.431053 4.423097 5.398355 2.189134 3.543934 2.761526 1.105605 2.788820 4.161298 5.179535 4.515511 5.613186 7.000386 5.008927 7.744158 6.000933 7.314678 6.097805 4.344384 3.124303 2.532419 3.778481 1.783923 1.787992 0.000000 7.049139 3.119477 4.183723 4.549094 5.272104 5.461050 2.210408 2.779237 2.804829 3.514664 1.105885 3.268411 4.905391 5.367702 6.076942 7.204337 6.350213 8.363641 7.639287 8.559039 7.922745 2.511111 3.820770 3.165795 2.587594 3.807443 4.379111 3.817822 0.000000 7.135585 4.176289 4.736033 5.001824 5.612276 5.875509 2.186016 3.527563 2.726299 2.802127 1.106071 4.055661 5.658578 5.658967 6.539137 7.801325 6.418552 8.781599 7.578179 8.686621 7.932986 3.738123 3.755568 2.502183 3.050906 3.168013 3.814459 2.595073 1.790701 0.000000 6.072775 2.591046 4.262210 3.660625 4.937846 4.308278 2.217040 2.871937 3.505690 2.788118 1.103192 2.717194 5.406269 4.646657 6.539940 7.824580 6.602275 8.956170 7.908661 8.997358 7.205711 3.199947 4.385231 3.770708 3.803685 2.587576 3.812328 3.126555 1.779407 1.789515 0.000000 5.185778 4.762943 2.140042 4.217326 2.752883 5.429813 4.426650 3.138576 4.465881 5.171225 5.579104 3.910252 1.112963 3.733571 2.157091 2.663337 3.405082 4.052212 4.571880 4.836867 5.061507 3.022663 3.991823 5.544395 4.388331 5.577483 4.774260 6.122457 5.498131 6.462447 5.985408 0.000000 6.041091 4.691491 2.076280 4.616693 3.322937 5.980231 3.407101 2.595335 2.987007 4.437133 4.513935 3.903257 1.106085 4.358406 2.151910 2.941560 3.146421 4.223032 4.366890 4.806444 5.982664 2.249952 2.595497 4.034819 2.724376 5.109455 4.211576 5.196423 4.350282 5.241153 5.193869 1.784892 0.000000 3.484245 2.805567 4.561387 2.031724 4.123643 1.030531 5.242370 4.203988 6.626080 5.283930 5.504613 2.768007 5.649860 3.019915 6.820382 7.837928 7.218597 9.043642 8.509296 9.348102 5.194239 4.712208 6.827417 7.424787 6.943811 4.548939 5.473008 6.260842 5.799919 6.470951 4.828688 5.456878 6.174029 0.000000 3.627240 2.759067 4.725299 2.021390 4.351893 1.028363 4.639514 4.103261 6.159096 4.383085 4.708802 2.706694 6.064816 3.175968 7.162590 8.369814 7.287230 9.509991 8.569128 9.603463 5.414278 4.809259 6.494706 6.754818 6.641437 3.437337 4.770148 5.193145 5.245272 5.503293 3.864534 6.176337 6.497268 1.697389 0.000000 6.978459 7.159554 4.129611 6.545106 4.607943 7.778907 6.202743 5.266713 5.688322 6.872770 7.457649 6.286919 2.715296 5.799942 2.180114 1.098053 3.434692 2.175453 3.913397 3.440448 6.244938 5.073307 4.916855 6.609764 5.519240 7.501875 6.274726 7.645374 7.334981 8.162342 8.068832 2.452550 2.989501 7.838726 8.547042 0.000000 4.843597 6.012936 2.603125 4.745914 2.692862 6.063737 3.703711 3.688066 3.388358 3.451749 5.247404 4.808906 2.796898 3.797502 2.169636 3.428530 1.094241 3.918349 2.181084 3.445671 4.135286 4.341948 2.415184 3.949447 4.121146 4.212224 2.501580 3.991056 5.765790 5.630601 5.808097 3.735474 3.339166 6.684472 6.538781 4.335914 0.000000 8.283978 9.357439 5.945130 8.430670 6.168548 9.678256 7.849503 7.224072 7.089922 8.226302 9.238371 8.349520 4.707847 7.426646 3.450502 2.176755 3.920292 1.095958 3.437975 2.181028 7.049640 7.207241 6.107202 7.783901 7.087297 8.965738 7.425558 8.820641 9.257586 9.763963 9.933401 4.746731 5.017490 9.873367 10.446357 2.500720 5.014215 0.000000 6.589910 8.515961 5.008335 7.128102 4.908320 8.366414 6.068846 6.169877 5.416623 5.683518 7.565839 7.304768 4.757918 5.997703 3.443742 3.911471 2.175172 3.436743 1.096125 2.178396 5.274335 6.714786 4.347600 5.693536 6.059294 6.466489 4.687556 5.932982 8.070809 7.769162 8.203135 5.525107 5.235027 8.990036 8.881959 5.009448 2.508937 4.346105 0.000000 8.133073 9.921429 6.284588 8.675287 6.293953 9.931968 7.805792 7.583956 6.989960 7.766648 9.291323 8.765657 5.469934 7.515566 3.941586 3.442622 3.446603 2.182544 2.182416 1.095795 6.649303 7.861155 5.893989 7.418513 7.312481 8.561133 6.821462 8.140823 9.568540 9.609987 9.997952 5.910572 5.876732 10.364900 10.596476 4.346641 4.352135 2.516554 2.513064 0.000000 2.485413 6.468904 4.067880 4.349698 2.766851 4.975070 6.170751 5.296165 6.715302 5.706334 7.508765 5.334967 4.460900 2.981994 4.294676 4.960447 4.205599 5.493572 4.816304 5.433322 1.098749 6.052838 6.054298 7.502288 7.320532 5.655790 4.858446 6.606253 8.025721 8.243088 7.515627 4.406924 5.555781 5.332158 5.839436 5.420727 4.111647 6.266066 5.179153 6.172067 0.000000 2.485709 6.483366 3.988281 4.305834 2.745929 5.036301 5.495713 5.074835 6.015016 4.660917 6.863214 5.268127 4.691064 2.942955 4.402223 5.373312 3.780633 5.783483 4.335989 5.332922 1.099384 6.017367 5.357644 6.595500 6.831453 4.658297 3.706150 5.379033 7.571702 7.406685 6.905448 5.045523 5.670399 5.695173 5.670050 6.086970 3.314285 6.718950 4.366519 6.019211 1.794670 0.000000 2.420029 7.322408 5.352141 5.016146 3.966646 5.313949 6.995934 6.380791 7.684985 6.164482 8.248325 6.226138 6.020202 3.756344 5.824236 6.591864 5.408558 6.967221 5.853231 6.631909 1.101489 7.294638 7.085854 8.312226 8.452695 5.923174 5.328716 6.922334 8.937756 8.869836 8.115875 6.102860 7.073514 5.828240 6.025819 7.158832 5.078439 7.763182 5.901612 7.221941 1.813389 1.814834 0.000000 0.3746825 0.2115011 0.1610875 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13642 LenP2D= 42821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.03D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 254 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1275.28422408227 -1275.18693119830 0.097292883962 -1275.57817818813 -0.391246989823 -1275.64436434668 -0.066186158550 -1275.75250416727 -0.108139820594 -1275.75558950899 -0.003085341723 -1275.75664113575 -0.001051626757 -1275.75696014523 -0.000319009478 -1275.75698289174 -0.000022746514 -1275.75687774297 0.000105148768 -1275.75688025633 -0.000002513356 -1275.75687889843 0.000001357903 -1275.75688121561 -0.000002317186 -1275.75688131716 -0.000000101547 -1275.75688132121 -0.000000004049 -1275.75688132134 -0.000000000126 -1275.75688132137 -0.000000000034 -1275.75688132139 -0.000000000023 -1275.75688132 18 1.271282558795e+03 -6.812966183524e+03 2.354405322421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -2.65352686e-01 2.42349008e-01 5.19382835e-02 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 16 8 7 7 7 7 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 1 1 1 0.023817003 -0.031712858 0.001239579 0.056311006 0.016098434 -0.040700199 0.009068576 0.020024093 -0.034626806 -0.018799242 0.007475380 0.009478953 -0.015426160 -0.025054383 0.013782999 0.014243701 0.006440832 -0.007215995 0.005801648 0.003104925 -0.007324899 0.001328273 0.010987252 0.005625896 -0.008037417 -0.004217919 0.004732068 -0.004946542 -0.003759463 0.004228594 0.007522639 0.000110227 0.001328835 -0.046563511 -0.026707207 0.029950945 0.000440806 0.005672707 0.006301747 0.003072631 0.022210474 -0.007680218 0.005878148 -0.004293671 -0.009609065 0.000268468 -0.000856300 -0.002270398 0.007106878 0.004447336 0.004578489 -0.009143996 -0.004516006 -0.004232737 0.000327758 0.004825623 0.007784407 -0.009238289 0.000659261 0.004027924 -0.027980564 0.007526427 0.008103133 0.000819012 -0.006662979 0.007908270 0.007704090 0.001110872 -0.000643188 0.004554218 0.003841545 0.004727051 -0.000549093 0.004781295 -0.008100754 0.005990822 -0.004621379 -0.001896795 -0.004271041 -0.001806018 0.000456497 0.002282599 0.005513553 0.003427451 -0.002575542 0.003716380 -0.006434795 0.000521338 0.004596237 0.006390143 0.001653763 -0.002328999 -0.000392288 0.000799584 -0.000662797 0.002473800 0.002090622 -0.005095618 0.004633392 -0.003802320 -0.003275331 -0.004380367 0.001287827 -0.001081550 0.005913157 0.001704060 -0.003010604 -0.005116281 -0.006680005 -0.002800428 -0.001062799 -0.004388752 -0.002353330 -0.001750880 -0.000647457 0.002776906 0.004424686 -0.005139390 0.000300537 0.002489814 -0.000339324 0.000240768 -0.002300204 0.001002412 0.002336609 0.001406535 0.002930764 -0.003980836 0.000324300 0.056311006 0.011637426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1275.78007860530 -1275.78014305813 -0.000064452825 -1275.78013359375 0.000009464371 -1275.78014430143 -0.000010707671 -1275.78014462826 -0.000000326836 -1275.78014466042 -0.000000032159 -1275.78014466323 -0.000000002813 -1275.78014466366 -0.000000000425 -1275.78014466376 -0.000000000098 -1275.78014466383 -0.000000000073 -1275.78014466 10 1.270360727634e+03 -6.785097645025e+03 2.340979682818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.093530 -18.754199 -14.085183 -14.044644 -14.037371 -14.025217 -10.014894 -9.987154 -9.956797 -9.942481 -9.922446 -9.915977 -9.911292 -9.905541 -9.904236 -9.904018 -9.903630 -9.899972 -9.884239 -9.882307 -9.879903 -7.693898 -5.717500 -5.712022 -5.702904 -0.984223 -0.936522 -0.910461 -0.803348 -0.774796 -0.766267 -0.735971 -0.715287 -0.692069 -0.672133 -0.650523 -0.628816 -0.616965 -0.615795 -0.596706 -0.562496 -0.543859 -0.532121 -0.514578 -0.502638 -0.486292 -0.485066 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1.13253 0.85915 0.97328 0.86356 1.05971 1.28586 1.02844 0.27338 0.43435 0.32370 1.15923 0.83111 0.81510 0.74379 0.94201 0.95011 1.14307 0.14419 0.17231 0.30823 1.15923 0.83099 0.82868 0.69115 0.95872 0.96212 1.13926 0.11505 0.13108 0.32613 1.15980 0.83017 0.88345 0.79609 1.11669 0.84690 0.93378 0.18853 -0.04216 0.23847 1.15941 0.83102 0.85074 0.78408 0.92440 1.03220 1.07628 0.18317 0.34769 0.30815 1.17444 0.81399 0.73091 0.46985 0.86158 0.84192 0.84034 -0.04106 -0.00943 -0.01723 1.17439 0.81392 0.72852 0.64878 0.77694 0.87906 0.93217 0.00407 0.09977 0.14407 1.17425 0.81421 0.72238 0.72578 0.90613 0.88351 0.91563 0.19459 0.18358 0.22889 1.17424 0.81424 0.72220 0.71714 0.92606 0.91176 0.87132 0.24073 0.19356 0.15998 1.17425 0.81426 0.72335 0.71080 0.87511 0.91260 0.91894 0.15677 0.21897 0.20992 1.17453 0.81392 0.78662 0.27299 0.85349 0.85656 0.77099 0.12381 0.10956 0.13597 1.17430 0.81411 0.73336 0.67313 0.82493 0.93827 0.88380 0.07456 0.19857 0.16902 1.17434 0.81436 0.76410 0.46829 0.82176 0.87850 0.86813 0.15024 0.06644 0.21266 1.17442 0.81399 0.75944 0.38695 0.89615 0.76443 0.91677 -0.14830 0.20544 -0.22785 1.17438 0.81407 0.74954 0.55779 0.91411 0.77045 0.93195 0.03365 0.25561 0.20538 1.17438 0.81399 0.75340 0.55164 0.94155 0.75741 0.91611 0.10864 0.23476 0.09592 1.17442 0.81415 0.75527 0.52181 0.92934 0.75511 0.91877 0.11068 0.24549 0.00318 1.17441 0.81412 0.75425 0.53040 0.91357 0.75373 0.93743 -0.03704 0.25422 0.16412 1.17442 0.81418 0.75519 0.52921 0.93039 0.75867 0.91426 0.10920 0.24725 0.00876 1.17428 0.81431 0.72682 0.81529 0.79232 0.95493 0.94314 0.13975 0.21704 0.24781 0.51127 0.24809 0.51256 0.23282 0.51017 0.27007 0.51119 0.28699 0.51215 0.26762 0.51087 0.25709 0.51044 0.27556 0.51036 0.27435 0.51046 0.28365 0.51125 0.25289 0.51259 0.25806 0.51331 0.25859 0.49411 0.19065 0.49571 0.18823 0.51625 0.25785 0.51437 0.24201 0.51634 0.25872 0.51653 0.25854 0.51605 0.25636 0.50559 0.21323 0.50552 0.21953 0.50640 0.25636 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 43 S O N N N N 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 H H H 0.279332 -0.233951 -0.209147 -0.142400 0.048291 -0.497149 0.334678 -0.201685 -0.748945 -0.731237 -0.714963 0.101567 -0.484042 -0.218811 0.458566 -0.406933 -0.347781 -0.228220 -0.259203 -0.241535 -0.825696 0.240644 0.254622 0.219764 0.201817 0.220230 0.232043 0.213997 0.215281 0.205894 0.235856 0.229350 0.228092 0.315241 0.316068 0.225907 0.243620 0.224945 0.224932 0.227590 0.281186 0.274945 0.237238 0.00000 -4.32120877e-01 3.29300249e-01 8.12382186e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0983 0.8370 0.2065 1.3963 -131.2693 -135.2033 -128.8084 -0.0429 4.1828 1.8749 0.4910 -3.4429 2.9519 -0.0429 4.1828 1.8749 -144.1228 93.8974 -75.2164 -23.6651 9.0056 -0.8443 -66.5889 29.4089 -32.2017 20.8429 -5166.2399 -3155.7657 -1063.5863 104.6521 223.7875 446.2234 155.9445 110.1704 175.3376 -1435.7111 -1102.0380 -647.4132 122.5515 -36.1918 105.3676 0 -1275.7801447 4.028E-9 9.178E-5 0.3650776,-2.5597428,2.1946652,-0.0318793,3.1098287,1.3939639 C01 [X(C15H22N4O1S1)] -0.4321209 0.3293002 0.0812382 @ 0.000102080 0.000000511 -0.000020671 -0.000175524 0.000019699 0.000137224 0.000097762 0.000152951 0.000121170 0.000231445 -0.000040993 0.000057138 -0.000152804 -0.000016658 -0.000071851 -0.000114875 0.000043159 0.000046923 0.000185194 0.000137732 0.000040270 -0.000314598 -0.000136135 -0.000145296 0.000015239 -0.000000502 -0.000049448 0.000034531 -0.000037714 0.000020788 -0.000104638 0.000019352 0.000021587 0.000199082 -0.000042045 -0.000229442 0.000078626 -0.000033141 0.000274436 0.000030679 0.000007069 -0.000038717 -0.000240830 -0.000075676 -0.000442631 0.000153974 -0.000030305 0.000038811 0.000036910 0.000025996 0.000241676 -0.000040264 0.000042423 0.000096416 0.000102581 -0.000014485 0.000046137 -0.000034533 0.000020351 -0.000069016 -0.000257185 -0.000013339 0.000098724 0.000048081 -0.000028607 0.000027067 -0.000036881 0.000021254 0.000002453 -0.000028990 -0.000020061 -0.000002914 -0.000001159 0.000007026 -0.000003765 -0.000005714 0.000006211 0.000022295 0.000004204 0.000004550 -0.000019065 -0.000009372 0.000004939 -0.000018946 0.000026094 -0.000027640 -0.000015968 -0.000003004 -0.000007508 -0.000004921 0.000043240 0.000026474 0.000001436 -0.000009020 0.000007931 -0.000056996 0.000034413 -0.000023917 -0.000027348 0.000010156 0.000007082 -0.000035052 0.000016974 -0.000004736 0.000011738 -0.000005456 0.000010572 0.000007914 0.000007795 -0.000002574 -0.000050924 -0.000009686 -0.000016610 0.000004970 -0.000005106 0.000018221 0.000001665 -0.000017805 -0.000013622 -0.000016690 0.000037613 0.000001078 0.000006864 0.000039010 0.000005448 -0.000013059 0.000031761 -0.000003761 0.000005017 284.2516999999998 AuxInfo=1/0/N:9,10,11,21,20,18,19,16,17,13,15,8,12,14,7,6,5,3,4,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.2,20.1/rA:43SO1NNN2NCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s3;s1s4s5;s13;s15;s15;s16;s17;s18s19;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s6;s6;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000179723 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2516999999998 0 1 AuxInfo=1/0/N:9,10,11,21,20,18,19,16,17,13,15,8,12,14,7,6,5,3,4,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.2,20.1/rA:43SO1NNN2NCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s3;s1s4s5;s13;s15;s15;s16;s17;s18s19;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s6;s6;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7714.inp" -scrdir="/scratch/" chk=000179723-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179723 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 32 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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| 0.000527 0.000119 0.113786 0.026345 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.426602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1897.9770703699 262 604 262 82 82 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 43 43 43 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 0 284.2516999999998 AuxInfo=1/0/N:9,10,11,21,20,18,19,16,17,13,15,8,12,14,7,6,5,3,4,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.2,20.1/rA:43SO1NNN2NCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s3;s1s4s5;s13;s15;s15;s16;s17;s18s19;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s6;s6;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.067228 0.000000 4.053764 3.641915 0.000000 2.752507 2.327399 2.763727 0.000000 2.752451 4.119552 1.406311 2.405488 0.000000 2.896257 2.780695 4.172457 1.424545 3.648349 0.000000 5.390389 3.312981 2.568185 3.429946 3.486117 4.643342 0.000000 4.652128 2.472475 1.494896 2.488254 2.540588 3.818087 1.586444 0.000000 6.441000 4.628395 3.014516 4.762821 4.143826 6.074570 1.551734 2.538055 0.000000 4.712121 4.042100 3.056775 3.382481 3.388613 4.454970 1.549093 2.581048 2.533971 0.000000 6.395404 3.118951 3.910010 4.072220 4.816547 4.987793 1.551901 2.564687 2.523757 2.540450 0.000000 4.095581 1.265681 2.492603 1.407852 2.882747 2.455292 2.601058 1.535222 3.924914 3.158152 3.007292 0.000000 5.116274 4.667541 1.471884 4.077937 2.411111 5.430499 3.591720 2.577289 3.464949 4.303576 4.878537 3.692320 0.000000 1.827279 3.614972 2.335083 1.425050 1.309900 2.434245 3.760721 2.843536 4.807582 3.455674 4.822989 2.473753 3.552941 0.000000 5.538629 6.081533 2.535894 5.156928 2.988219 6.501341 4.490873 3.836592 4.036406 4.885237 5.928959 5.003631 1.530269 4.293002 0.000000 6.581359 7.183201 3.809005 6.348559 4.193300 7.637111 5.810632 5.067064 5.227513 6.295112 7.183325 6.184442 2.531861 5.466722 1.417645 0.000000 5.406126 6.568948 2.959884 5.380550 3.126910 6.713189 4.454437 4.212811 3.944924 4.447315 5.983292 5.391811 2.585645 4.376212 1.414644 2.438820 0.000000 7.387091 8.492050 4.984912 7.500751 5.204652 8.778288 6.845438 6.284883 6.121449 7.155440 8.271902 7.437099 3.843195 6.484034 2.460820 1.412400 2.824365 0.000000 6.356872 7.977216 4.366908 6.697611 4.386017 7.983825 5.736666 5.616434 5.068376 5.595207 7.252521 6.789594 3.876110 5.590656 2.454262 2.815393 1.412925 2.442218 0.000000 7.292465 8.845263 5.214337 7.656471 5.288805 8.936642 6.818199 6.519588 6.057483 6.861509 8.306125 7.702206 4.374298 6.541795 2.845792 2.448090 2.453268 1.414334 1.413835 0.000000 1.885020 6.405943 4.253278 4.145202 2.872514 4.664755 5.986129 5.319437 6.651861 5.270384 7.276533 5.262230 4.938131 2.796092 4.825535 5.685907 4.484829 6.194398 5.107207 5.940395 0.000000 5.587333 2.594619 2.123978 3.308752 3.363813 4.528720 2.178691 1.108219 2.705779 3.509171 2.755178 2.112227 2.616402 3.763705 4.024445 5.063487 4.666744 6.360402 6.047907 6.782584 6.216300 0.000000 6.145937 5.170906 2.677827 4.878633 3.703517 6.263729 2.212480 2.795284 1.103612 2.800318 3.503903 4.266036 2.899054 4.599827 3.120018 4.320363 2.886420 5.109118 3.968267 4.967344 6.058492 3.078402 0.000000 7.140940 5.392041 4.028189 5.555173 5.030308 6.793645 2.189072 3.511746 1.105718 2.766380 2.763933 4.765643 4.513346 5.620237 4.902933 6.069005 4.582073 6.812877 5.527935 6.580798 7.331761 3.723075 1.785364 0.000000 7.137353 4.692233 3.385954 5.233392 4.697204 6.533254 2.209172 2.790883 1.107487 3.510293 2.763759 4.185573 3.510634 5.399696 4.235935 5.239363 4.453889 6.216435 5.569724 6.362322 7.384305 2.493172 1.795133 1.785000 0.000000 4.203123 3.649886 3.459559 2.832860 3.505449 3.645144 2.211676 2.868817 3.512822 1.105627 2.795043 2.864836 4.864218 3.147692 5.575776 6.984795 5.210303 7.901257 6.382648 7.645664 5.108794 3.863179 3.832030 3.780337 4.383085 0.000000 4.215938 4.622169 2.709777 3.476922 2.783994 4.637824 2.203944 2.820436 2.798674 1.104535 3.512684 3.533376 3.874653 3.087006 4.178264 5.589381 3.555120 6.338093 4.639141 5.945029 4.429760 3.810765 2.611856 3.138644 3.826015 1.790381 0.000000 5.627299 4.905598 4.055508 4.431053 4.423097 5.398354 2.189134 3.543934 2.761527 1.105604 2.788820 4.161297 5.179535 4.515511 5.613185 7.000386 5.008927 7.744158 6.000933 7.314678 6.097805 4.344384 3.124303 2.532419 3.778481 1.783923 1.787992 0.000000 7.049140 3.119478 4.183723 4.549095 5.272104 5.461050 2.210408 2.779237 2.804829 3.514664 1.105885 3.268411 4.905390 5.367703 6.076942 7.204337 6.350213 8.363641 7.639287 8.559039 7.922745 2.511111 3.820769 3.165795 2.587593 3.807443 4.379112 3.817822 0.000000 7.135585 4.176290 4.736033 5.001825 5.612277 5.875509 2.186017 3.527563 2.726299 2.802127 1.106071 4.055661 5.658578 5.658967 6.539137 7.801325 6.418552 8.781599 7.578179 8.686621 7.932986 3.738123 3.755568 2.502184 3.050905 3.168014 3.814460 2.595073 1.790702 0.000000 6.072775 2.591046 4.262210 3.660626 4.937846 4.308278 2.217040 2.871937 3.505690 2.788118 1.103192 2.717194 5.406269 4.646657 6.539940 7.824580 6.602274 8.956170 7.908660 8.997357 7.205712 3.199946 4.385230 3.770707 3.803684 2.587576 3.812328 3.126555 1.779407 1.789515 0.000000 5.185779 4.762942 2.140042 4.217326 2.752883 5.429813 4.426650 3.138576 4.465880 5.171225 5.579105 3.910252 1.112964 3.733571 2.157091 2.663337 3.405083 4.052212 4.571880 4.836867 5.061507 3.022663 3.991822 5.544395 4.388331 5.577483 4.774260 6.122457 5.498131 6.462448 5.985408 0.000000 6.041092 4.691491 2.076280 4.616693 3.322938 5.980231 3.407101 2.595335 2.987007 4.437134 4.513935 3.903257 1.106085 4.358406 2.151910 2.941559 3.146421 4.223032 4.366890 4.806444 5.982664 2.249953 2.595497 4.034820 2.724376 5.109455 4.211577 5.196423 4.350283 5.241154 5.193869 1.784891 0.000000 3.484245 2.805567 4.561387 2.031724 4.123643 1.030532 5.242370 4.203988 6.626081 5.283931 5.504614 2.768008 5.649860 3.019915 6.820382 7.837928 7.218597 9.043642 8.509296 9.348102 5.194240 4.712208 6.827416 7.424787 6.943810 4.548939 5.473008 6.260842 5.799919 6.470952 4.828689 5.456878 6.174029 0.000000 3.627240 2.759067 4.725299 2.021390 4.351892 1.028363 4.639514 4.103261 6.159097 4.383085 4.708802 2.706694 6.064816 3.175967 7.162589 8.369814 7.287229 9.509991 8.569127 9.603463 5.414277 4.809259 6.494705 6.754818 6.641437 3.437336 4.770148 5.193145 5.245272 5.503294 3.864535 6.176337 6.497268 1.697389 0.000000 6.978459 7.159554 4.129610 6.545105 4.607943 7.778906 6.202742 5.266713 5.688322 6.872770 7.457650 6.286918 2.715296 5.799942 2.180114 1.098052 3.434692 2.175452 3.913397 3.440448 6.244938 5.073307 4.916855 6.609764 5.519240 7.501875 6.274726 7.645374 7.334981 8.162342 8.068831 2.452550 2.989500 7.838726 8.547042 0.000000 4.843597 6.012935 2.603125 4.745914 2.692862 6.063736 3.703710 3.688066 3.388358 3.451749 5.247404 4.808905 2.796898 3.797502 2.169636 3.428530 1.094241 3.918349 2.181084 3.445671 4.135286 4.341948 2.415183 3.949446 4.121146 4.212224 2.501580 3.991056 5.765790 5.630601 5.808097 3.735475 3.339166 6.684472 6.538781 4.335914 0.000000 8.283979 9.357439 5.945130 8.430671 6.168549 9.678257 7.849502 7.224073 7.089922 8.226302 9.238372 8.349520 4.707848 7.426647 3.450503 2.176756 3.920293 1.095958 3.437975 2.181029 7.049640 7.207241 6.107202 7.783902 7.087298 8.965739 7.425559 8.820641 9.257587 9.763964 9.933401 4.746731 5.017490 9.873367 10.446357 2.500721 5.014215 0.000000 6.589911 8.515960 5.008335 7.128102 4.908320 8.366414 6.068845 6.169877 5.416623 5.683517 7.565839 7.304767 4.757918 5.997703 3.443742 3.911471 2.175171 3.436743 1.096125 2.178396 5.274335 6.714785 4.347599 5.693535 6.059293 6.466489 4.687556 5.932982 8.070808 7.769162 8.203135 5.525107 5.235027 8.990036 8.881958 5.009448 2.508937 4.346106 0.000000 8.133074 9.921429 6.284588 8.675288 6.293953 9.931968 7.805792 7.583956 6.989960 7.766648 9.291324 8.765657 5.469934 7.515566 3.941587 3.442623 3.446604 2.182544 2.182416 1.095796 6.649303 7.861155 5.893989 7.418513 7.312481 8.561134 6.821462 8.140824 9.568540 9.609988 9.997952 5.910572 5.876732 10.364900 10.596476 4.346641 4.352136 2.516554 2.513064 0.000000 2.485413 6.468904 4.067880 4.349698 2.766851 4.975071 6.170750 5.296166 6.715302 5.706335 7.508766 5.334967 4.460901 2.981994 4.294675 4.960448 4.205599 5.493572 4.816303 5.433322 1.098749 6.052839 6.054298 7.502288 7.320532 5.655790 4.858446 6.606253 8.025721 8.243088 7.515627 4.406924 5.555781 5.332158 5.839436 5.420727 4.111647 6.266066 5.179153 6.172067 0.000000 2.485709 6.483365 3.988281 4.305833 2.745928 5.036301 5.495712 5.074835 6.015016 4.660917 6.863214 5.268127 4.691064 2.942955 4.402222 5.373312 3.780632 5.783483 4.335989 5.332922 1.099384 6.017366 5.357643 6.595499 6.831453 4.658296 3.706149 5.379033 7.571702 7.406684 6.905448 5.045523 5.670399 5.695173 5.670049 6.086969 3.314285 6.718951 4.366519 6.019212 1.794670 0.000000 2.420029 7.322408 5.352141 5.016146 3.966646 5.313950 6.995934 6.380791 7.684985 6.164482 8.248325 6.226138 6.020203 3.756344 5.824236 6.591864 5.408558 6.967221 5.853231 6.631909 1.101488 7.294637 7.085854 8.312226 8.452694 5.923174 5.328716 6.922334 8.937757 8.869836 8.115875 6.102860 7.073514 5.828240 6.025818 7.158832 5.078439 7.763182 5.901613 7.221941 1.813389 1.814834 0.000000 C15H22N4OS 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 0 284.2516999999998 AuxInfo=1/0/N:9,10,11,21,20,18,19,16,17,13,15,8,12,14,7,6,5,3,4,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,17.2,20.1/rA:43SO1NNN2NCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s3;s1s4s5;s13;s15;s15;s16;s17;s18s19;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s6;s6;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3746825 0.2115011 0.1610875 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= 15225 NPrTT= 75972 LenC2= 13642 LenP2D= 42821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.03D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1275.31915927057 -1275.12801850118 0.191140769385 -1275.57586118317 -0.447842681990 -1275.67140598016 -0.095544796988 -1275.77391477308 -0.102508792926 -1275.77788101206 -0.003966238975 -1275.77963108183 -0.001750069774 -1275.78002841022 -0.000397328383 -1275.78007253417 -0.000044123949 -1275.78016994248 -0.000097408312 -1275.78016900246 0.000000940021 -1275.78017056517 -0.000001562717 -1275.78017075577 -0.000000190595 -1275.78017090911 -0.000000153339 -1275.78017091740 -0.000000008290 -1275.78017091786 -0.000000000466 -1275.78017091798 -0.000000000119 -1275.78017091801 -0.000000000026 -1275.78017092 18 1.270360570773e+03 -6.785097109748e+03 2.340979297687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630056. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.82D+02 1.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.51D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.62D-01 9.63D-02. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.06D-04 1.45D-03. 78 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.55D-08 2.66D-05. 8 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.91D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 9.45D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.648 9.485 203.759 6.847 15.904 171.013 470.894 14.209 343.052 21.554 54.180 332.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4831.100S Sat Oct 7 09:57:32 2017 -88.09356 -18.75420 -14.08518 -14.04466 -14.03736 -14.02521 -10.01490 -9.98717 -9.95680 -9.94248 -9.92245 -9.91597 -9.91130 -9.90554 -9.90423 -9.90402 -9.90363 -9.89997 -9.88424 -9.88230 -9.87990 -7.69392 -5.71753 -5.71205 -5.70293 -0.98422 -0.93652 -0.91046 -0.80335 -0.77480 -0.76627 -0.73597 -0.71529 -0.69207 -0.67213 -0.65052 -0.62882 -0.61697 -0.61579 -0.59671 -0.56250 -0.54386 -0.53212 -0.51457 -0.50264 -0.48629 -0.48506 -0.46325 -0.44191 -0.42847 -0.42218 -0.40823 -0.40185 -0.39407 -0.38565 -0.38163 -0.37645 -0.37338 -0.36801 -0.36751 -0.36366 -0.35640 -0.34736 -0.34049 -0.33405 -0.32466 -0.31957 -0.31534 -0.31041 -0.30004 -0.29746 -0.29372 -0.28794 -0.28663 -0.25736 -0.25002 -0.22642 -0.22506 -0.22140 -0.21544 -0.21032 -0.15762 -0.06080 -0.03703 -0.03492 -0.00409 0.00495 0.01904 0.04692 0.05877 0.07846 0.08522 0.08712 0.09704 0.10267 0.10882 0.11389 0.11579 0.11768 0.12606 0.12865 0.13326 0.13610 0.14053 0.14279 0.15123 0.15714 0.15897 0.16366 0.16837 0.16941 0.17439 0.18051 0.18119 0.19381 0.19562 0.20696 0.20848 0.21899 0.22359 0.22730 0.23368 0.24124 0.24963 0.25342 0.25707 0.25935 0.27107 0.27738 0.28164 0.28604 0.29250 0.29572 0.30130 0.30807 0.31827 0.32455 0.32881 0.34626 0.34698 0.35266 0.35554 0.36603 0.36687 0.37067 0.37310 0.38371 0.39387 0.39533 0.40389 0.40503 0.41163 0.41396 0.41909 0.43292 0.43706 0.44446 0.44623 0.45371 0.46400 0.46905 0.47840 0.48598 0.49789 0.50518 0.50874 0.52330 0.53323 0.53868 0.54247 0.55080 0.55909 0.57861 0.60640 0.61034 0.62132 0.62847 0.62964 0.63877 0.66817 0.67734 0.69025 0.69769 0.72158 0.73206 0.73335 0.75076 0.76221 0.78278 0.82506 0.84734 0.85954 0.86494 0.88227 0.89216 0.90794 0.90923 0.91622 0.92848 0.92997 0.94376 0.94954 0.96423 0.97291 0.98707 0.99883 1.00848 1.03150 1.03535 1.04937 1.06438 1.08730 1.09224 1.09844 1.11172 1.11928 1.13275 1.14407 1.16471 1.17617 1.18504 1.20640 1.22171 1.25469 1.26890 1.29444 1.30024 1.32254 1.34860 1.38263 1.39893 1.42804 1.47931 1.52488 1.53722 1.55573 1.72879 5.13114 5.14319 5.21675 7.42911 22.31673 22.41730 22.44026 22.53615 22.55694 22.56297 22.56588 22.60925 22.64529 22.65407 22.66205 22.66722 22.69051 22.69440 22.78511 31.40658 31.46894 31.50197 31.55940 41.56368 191.68129 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 43 S O N N N N 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 H H H 0.279440 -0.233863 -0.209357 -0.142502 0.048345 -0.497152 0.334349 -0.201397 -0.748936 -0.731017 -0.714812 0.101364 -0.483944 -0.218766 0.458662 -0.406897 -0.347855 -0.228217 -0.259202 -0.241552 -0.825686 0.240580 0.254637 0.219771 0.201802 0.220198 0.232007 0.213963 0.215270 0.205883 0.235867 0.229328 0.228060 0.315240 0.316064 0.225869 0.243611 0.224944 0.224933 0.227587 0.281171 0.274950 0.237258 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 S O N N N N C C C C C C C C C C C C C C C 0.279440 -0.233863 -0.209357 -0.142502 0.048345 0.134153 0.334349 0.039183 -0.072727 -0.064848 -0.057792 0.101364 -0.026555 -0.218766 0.458662 -0.181027 -0.104244 -0.003273 -0.034269 -0.013965 -0.032307 0.00000 4.99229839e-01 -2.08524386e-01 9.63092587e-02 2.61648473e+02 9.48542959e+00 2.03759059e+02 6.84685057e+00 1.59036842e+01 1.71012647e+02 -9.2412 0.0009 0.0015 0.0017 3.1672 9.1814 14.9953 28.4363 38.9223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8980 28.4083 38.8502 51.7916 66.2332 72.4864 97.8082 123.2125 138.8953 146.0213 150.0968 190.9203 193.1828 201.2269 211.5168 231.4988 239.6065 253.7642 255.1573 268.0789 280.7891 294.1366 302.9195 325.1478 333.3917 375.0772 397.2453 403.1425 430.9664 442.0478 459.9614 487.2245 542.0866 564.6381 604.0933 617.4700 623.7751 651.0024 681.8761 700.0538 733.5069 737.6873 771.0806 792.5787 810.0558 846.8049 851.2390 887.2103 901.0514 925.4500 927.3594 932.1185 941.8928 974.2973 974.4153 979.1389 990.2471 991.9355 995.6641 1016.7492 1026.3467 1027.9038 1077.8163 1093.4767 1106.0183 1168.9398 1171.3980 1184.5461 1190.4646 1208.5301 1221.2483 1231.4803 1250.1564 1269.6895 1283.0396 1289.7510 1305.2379 1310.6768 1331.8475 1342.5993 1363.8899 1370.5785 1379.9688 1392.9150 1406.6844 1431.3198 1441.0404 1449.7909 1455.4497 1456.8222 1463.1943 1470.0447 1480.6339 1483.1268 1486.0127 1496.8570 1555.5662 1595.5494 1598.7890 1616.4910 1667.0989 2920.7936 2970.5581 2976.6170 2980.8991 2995.8513 3020.1728 3026.5675 3060.6069 3068.8074 3072.6440 3079.2673 3086.3547 3089.6778 3108.5704 3124.0422 3137.8112 3144.4500 3150.6273 3154.5752 3165.8815 3400.6344 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