Gaussian 09 GINC-KIMIK2079 CBGUSER 000266976 EM64L-G09RevD.01 3-Mar-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 286.2410999999998 0 1 AuxInfo=1/0/N:14,15,21,19,20,17,18,11,12,9,10,8,7,16,6,13,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:38SO1O1O1NC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s6;s6;s7s9;s7s10;s4s8;s5;s5;s13;s16;s16;s17;s18;s19s20;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22368.inp" -scrdir="/scratch/" chk=000266976.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 000266976 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 2 3 5 6 13 14 15 9 10 8 11 12 13 22 23 11 24 12 25 26 27 16 28 29 30 31 32 33 17 18 19 34 20 35 21 36 21 37 38 1.4488 1.4501 1.7269 1.7389 1.2098 1.4804 1.4803 1.397 1.3979 1.5026 1.4048 1.4039 1.522 1.1162 1.1112 1.3965 1.0962 1.3953 1.0958 1.088 1.0939 1.4966 1.1082 1.1016 1.1048 1.1081 1.1047 1.1015 1.4017 1.4026 1.3971 1.0893 1.3977 1.0922 1.3997 1.0892 1.3983 1.0894 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 14 1 1 9 8 8 11 7 7 7 13 13 22 6 6 11 6 6 12 7 7 9 7 7 10 4 4 8 5 5 5 28 28 29 5 5 5 31 31 32 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 6 5 6 6 14 15 15 9 10 10 11 12 12 13 22 23 22 23 23 11 24 24 12 25 25 9 26 26 10 27 27 8 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 121.1574 106.5803 108.3418 106.5514 107.953 105.1702 115.4887 115.4086 114.1825 119.9264 120.1449 119.9209 119.6743 120.5318 119.7746 113.5462 108.799 110.4942 107.9758 110.5869 105.0372 120.2877 120.0361 119.6719 120.1984 120.1869 119.6098 119.8324 120.4707 119.6957 119.9758 119.6821 120.3304 122.3937 121.6654 115.9399 109.2476 114.3445 109.5331 109.1283 106.3951 107.888 109.2024 109.5423 114.3122 106.4205 109.1579 107.9064 121.6106 118.3471 120.0265 119.8364 120.4893 119.6698 119.9404 119.6761 120.3819 120.108 119.9394 119.9525 119.9859 119.9093 120.1034 120.0936 119.9191 119.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 15 15 15 1 1 1 14 14 14 1 1 10 10 1 1 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 22 22 23 23 6 6 24 24 6 6 25 25 4 4 8 8 13 13 18 18 13 13 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 15 14 15 14 15 9 10 9 10 9 10 28 29 30 28 29 30 31 32 33 31 32 33 11 24 11 24 12 25 12 25 13 22 23 13 22 23 9 26 9 26 10 27 10 27 4 16 4 16 4 16 7 26 7 26 7 27 7 27 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 -45.876 177.3324 -176.5427 46.6657 69.0167 -67.7749 -152.8636 26.1199 -19.9885 158.995 93.4722 -87.5443 48.2185 -74.3931 164.3927 -174.4627 62.9257 -58.2884 -48.778 -164.9624 73.8152 173.868 57.6837 -63.5388 -179.8634 0.8969 1.1509 -178.0888 179.8482 -0.96 -1.1683 178.0235 -127.8427 111.8953 -2.9279 53.7627 -66.4993 178.6776 -178.4721 1.1303 -0.0652 179.5371 178.4399 -2.7984 0.047 178.8086 -40.2623 140.0854 80.4643 -99.1879 -165.1273 15.2204 -0.5344 179.8602 178.7081 -0.8974 0.5703 -178.1833 -178.6262 2.6202 -137.6673 40.8867 41.9877 -139.4584 179.1579 -0.0673 0.6278 -178.5974 -179.7014 -0.1624 -1.1238 178.4152 0.201 -179.6891 179.4326 -0.4575 0.7894 -179.6417 -178.7463 0.8226 -0.5359 179.7291 179.3542 -0.3808 0.0388 179.7736 -179.5292 0.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11228 LenP2D= 35120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00204 0.00542 0.00604 0.00680 0.00924 0.01062 0.01551 0.01692 0.01765 0.01882 0.02020 0.02062 0.02080 0.02087 0.02097 0.02101 0.02107 0.02110 0.02110 0.02115 0.02119 0.02130 0.02132 0.02147 0.02247 0.03246 0.04548 0.06313 0.06911 0.06966 0.07685 0.07736 0.09676 0.10126 0.10488 0.11927 0.13118 0.13828 0.15361 0.15749 0.15915 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16013 0.16016 0.16080 0.16109 0.16217 0.17264 0.18325 0.19594 0.20878 0.21895 0.22002 0.22013 0.22517 0.23360 0.23542 0.24379 0.24901 0.25009 0.25578 0.26321 0.27443 0.30326 0.30801 0.31789 0.32505 0.32739 0.32806 0.33130 0.33164 0.33374 0.33518 0.33889 0.34050 0.34126 0.34170 0.34522 0.34533 0.34584 0.34625 0.34836 0.34889 0.35023 0.35209 0.36503 0.41538 0.41656 0.41962 0.42306 0.45171 0.45323 0.45564 0.45751 0.45896 0.46040 0.46164 0.48794 0.58131 0.96124 0.99409 RFO step: Lambda=-4.46966549D-08. 1 2 0.00144268 0.00000094 0.00000058 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.07246 3.07390 3.59221 3.58593 2.38715 2.79963 2.79905 2.65269 2.65631 2.86481 2.67922 2.68291 2.92235 2.09809 2.09039 2.67045 2.06885 2.66568 2.06872 2.07165 2.06852 2.84089 2.08352 2.10407 2.08853 2.08377 2.08850 2.10427 2.68712 2.68828 2.66636 2.06915 2.66093 2.06937 2.67299 2.06976 2.67655 2.06976 2.07047 2.15620 1.83444 1.87132 1.83325 1.86730 1.88856 1.93051 1.93021 2.01513 2.06240 2.06901 2.15172 2.09868 2.10580 2.07856 2.00318 1.92469 1.92434 1.86628 1.89137 1.84661 2.05458 2.10102 2.12704 2.05822 2.10101 2.12357 2.11318 2.08984 2.08015 2.11000 2.08977 2.08340 2.11859 2.10976 2.05479 1.89931 1.99090 1.87080 1.92045 1.88383 1.89518 1.89933 1.87108 1.99043 1.88414 1.92054 1.89501 2.14369 2.06088 2.07860 2.10037 2.10597 2.07684 2.10333 2.06087 2.11898 2.09615 2.09315 2.09389 2.09451 2.09442 2.09426 2.09341 2.09411 2.09567 -0.86736 -3.12216 3.11738 0.86258 1.12759 -1.12721 -2.72451 0.40677 -0.37898 2.75230 1.58819 -1.56372 0.81496 -1.33660 2.84805 3.02332 0.87176 -1.22678 -0.80394 -2.83755 1.34741 -3.01245 1.23713 -0.86109 -3.13981 0.03649 0.01262 -3.09427 3.13724 -0.03354 -0.01523 3.09717 -2.08531 2.08909 0.05622 1.07493 -1.03386 -3.06673 -3.12947 0.00759 -0.00623 3.13083 3.12669 -0.02186 0.00353 3.13817 -0.08945 3.06174 2.05114 -1.08086 -2.24863 0.90256 -0.00151 -3.13860 3.10482 -0.03227 0.00677 -3.12790 -3.10524 0.04328 -3.09865 0.03749 0.03340 -3.11365 3.13639 -0.00135 0.00030 -3.13744 -3.13893 0.00257 -0.00258 3.13892 0.00206 -3.13946 3.13986 -0.00165 0.00249 -3.13957 -3.13901 0.00212 -0.00216 3.14009 3.13935 -0.00158 -0.00010 3.14082 -3.14123 -0.00030 0.00006 0.00005 -0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00002 0.00008 0.00000 -0.00003 -0.00007 0.00001 0.00006 0.00003 -0.00001 -0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00042 -0.00028 0.00035 -0.00035 0.00046 -0.00025 0.00061 0.00051 0.00062 0.00052 0.00057 0.00047 -0.00078 -0.00079 -0.00077 0.00001 0.00000 0.00002 0.00031 0.00028 0.00032 -0.00050 -0.00053 -0.00050 -0.00009 -0.00014 0.00002 -0.00003 0.00010 0.00003 -0.00001 -0.00008 0.00033 0.00018 0.00008 0.00037 0.00022 0.00012 0.00006 -0.00007 0.00002 -0.00011 -0.00005 0.00001 -0.00001 0.00005 0.00092 0.00060 0.00089 0.00057 0.00106 0.00074 -0.00002 0.00011 0.00003 0.00015 0.00000 -0.00006 0.00007 0.00001 0.00033 0.00037 0.00065 0.00069 -0.00003 -0.00010 -0.00007 -0.00014 0.00005 -0.00006 0.00009 -0.00002 0.00000 0.00005 0.00006 0.00012 -0.00003 0.00000 0.00008 0.00011 0.00006 0.00001 0.00001 -0.00004 -0.00004 0.00001 -0.00007 -0.00002 3.07264 3.07404 3.59174 3.58572 2.38713 2.79953 2.79897 2.65272 2.65629 2.86481 2.67920 2.68287 2.92241 2.09803 2.09042 2.67041 2.06885 2.66567 2.06871 2.07165 2.06853 2.84086 2.08351 2.10408 2.08854 2.08375 2.08851 2.10428 2.68713 2.68824 2.66634 2.06914 2.66094 2.06937 2.67299 2.06976 2.67652 2.06976 2.07046 2.15638 1.83432 1.87122 1.83312 1.86709 1.88900 1.93082 1.93048 2.01532 2.06236 2.06907 2.15171 2.09880 2.10566 2.07858 2.00298 1.92462 1.92442 1.86655 1.89124 1.84669 2.05461 2.10092 2.12711 2.05821 2.10106 2.12353 2.11315 2.08982 2.08021 2.11002 2.08978 2.08337 2.11853 2.10975 2.05487 1.89932 1.99092 1.87088 1.92045 1.88380 1.89511 1.89934 1.87115 1.99046 1.88413 1.92052 1.89493 2.14368 2.06088 2.07861 2.10037 2.10597 2.07684 2.10332 2.06091 2.11896 2.09614 2.09317 2.09388 2.09451 2.09441 2.09426 2.09341 2.09409 2.09568 -0.86694 -3.12244 3.11773 0.86222 1.12804 -1.12746 -2.72391 0.40727 -0.37835 2.75283 1.58876 -1.56324 0.81418 -1.33739 2.84728 3.02332 0.87175 -1.22676 -0.80363 -2.83727 1.34773 -3.01295 1.23660 -0.86159 -3.13990 0.03635 0.01263 -3.09430 3.13733 -0.03352 -0.01524 3.09710 -2.08498 2.08927 0.05630 1.07530 -1.03364 -3.06661 -3.12941 0.00751 -0.00622 3.13071 3.12664 -0.02184 0.00352 3.13822 -0.08853 3.06234 2.05203 -1.08029 -2.24757 0.90330 -0.00154 -3.13849 3.10484 -0.03211 0.00677 -3.12796 -3.10517 0.04329 -3.09832 0.03786 0.03404 -3.11296 3.13635 -0.00145 0.00023 -3.13758 -3.13887 0.00252 -0.00249 3.13890 0.00206 -3.13941 3.13992 -0.00154 0.00245 -3.13958 -3.13893 0.00223 -0.00210 3.14010 3.13936 -0.00162 -0.00015 3.14083 -3.14130 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.007451 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.935325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 2 3 5 6 13 14 15 9 10 8 11 12 13 22 23 11 24 12 25 26 27 16 28 29 30 31 32 33 17 18 19 34 20 35 21 36 21 37 38 1.6259 1.6266 1.9009 1.8976 1.2632 1.4815 1.4812 1.4037 1.4057 1.516 1.4178 1.4197 1.5464 1.1103 1.1062 1.4131 1.0948 1.4106 1.0947 1.0963 1.0946 1.5033 1.1026 1.1134 1.1052 1.1027 1.1052 1.1135 1.422 1.4226 1.411 1.0949 1.4081 1.0951 1.4145 1.0953 1.4164 1.0953 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 14 1 1 9 8 8 11 7 7 7 13 13 22 6 6 11 6 6 12 7 7 9 7 7 10 4 4 8 5 5 5 28 28 29 5 5 5 31 31 32 13 13 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 6 5 6 6 14 15 15 9 10 10 11 12 12 13 22 23 22 23 23 11 24 24 12 25 25 9 26 26 10 27 27 8 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 123.5409 105.1054 107.2187 105.0376 106.9882 108.2063 110.61 110.593 115.4583 118.1669 118.5457 123.2846 120.2455 120.6536 119.0925 114.7737 110.2768 110.2563 106.9302 108.3677 105.8028 117.719 120.3793 121.8706 117.9276 120.3789 121.6717 121.0764 119.739 119.1841 120.8943 119.7348 119.3698 121.3863 120.8804 117.7309 108.8226 114.0702 107.1888 110.0338 107.9357 108.586 108.8234 107.2051 114.0431 107.9533 110.0389 108.5759 122.8244 118.0799 119.095 120.3425 120.663 118.9941 120.5121 118.0791 121.4088 120.1004 119.9288 119.9708 120.0063 120.0015 119.9922 119.9434 119.9835 120.0731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 15 15 15 1 1 1 14 14 14 1 1 10 10 1 1 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 22 22 23 23 6 6 24 24 6 6 25 25 4 4 8 8 13 13 18 18 13 13 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 15 14 15 14 15 9 10 9 10 9 10 28 29 30 28 29 30 31 32 33 31 32 33 11 24 11 24 12 25 12 25 13 22 23 13 22 23 9 26 9 26 10 27 10 27 4 16 4 16 4 16 7 26 7 26 7 27 7 27 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 -49.6963 -178.8867 178.6125 49.4221 64.606 -64.5845 -156.1031 23.3061 -21.7138 157.6954 90.9964 -89.5944 46.6939 -76.5814 163.1813 173.2232 49.948 -70.2894 -46.0625 -162.5798 77.201 -172.6005 70.8822 -49.3369 -179.898 2.0908 0.7228 -177.2884 179.7503 -1.922 -0.8727 177.455 -119.4794 119.6958 3.2212 61.5887 -59.2361 -175.7107 -179.3056 0.4346 -0.3572 179.3831 179.1461 -1.2522 0.202 179.8037 -5.125 175.4247 117.5215 -61.9287 -128.8368 51.7129 -0.0868 -179.8284 177.8929 -1.8487 0.3877 -179.2154 -177.9172 2.4797 -177.5397 2.1478 1.9135 -178.399 179.7017 -0.0775 0.0173 -179.762 -179.8472 0.1475 -0.1477 179.847 0.1178 -179.8777 179.9008 -0.0947 0.1425 -179.8842 -179.852 0.1213 -0.1239 179.9141 179.8716 -0.0904 -0.006 179.956 -179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 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9.488952 1.422575 2.452132 0.000000 10.604680 11.226414 11.207313 4.866607 11.265633 8.709505 5.917608 4.409891 8.135906 8.140623 6.742225 6.751176 3.854320 11.047605 11.035094 2.457625 1.410977 2.826595 0.000000 10.773159 11.343489 11.616662 4.234621 11.069461 8.957473 6.368094 5.068103 8.592853 8.245966 7.324329 6.920741 3.813624 10.581991 10.843122 2.457752 2.829096 1.408106 2.450892 0.000000 11.324794 11.922974 12.040787 5.080215 11.801741 9.453265 6.720298 5.273541 8.964637 8.805818 7.609939 7.426928 4.341154 11.443014 11.555209 2.838697 2.448160 2.446148 1.414486 1.416368 0.000000 6.673985 7.138139 7.338214 3.120674 7.698195 4.808957 2.167376 1.110262 4.485252 4.187290 3.268987 2.857205 2.150380 7.621006 7.788591 2.858301 2.930073 4.193060 4.274394 5.220592 5.255618 0.000000 6.671421 7.509263 7.090529 3.194107 7.502970 4.807256 2.164044 1.106188 4.031705 4.624798 2.620572 3.460595 2.166387 7.612316 7.256688 2.805949 2.832138 4.151007 4.170101 5.155395 5.165200 1.767839 0.000000 2.945014 4.399288 2.625778 5.821898 3.861422 2.173347 3.465582 4.740064 1.094788 3.454913 2.197559 3.931785 5.783507 4.798362 3.485134 7.088857 7.524959 8.154319 8.878240 9.414665 9.739684 5.394651 4.731292 0.000000 2.956022 2.660096 4.416413 4.784040 3.845995 2.175012 3.462475 4.742127 3.454590 1.094720 3.927603 2.193139 5.252681 3.455029 4.776573 6.701356 7.522734 7.485045 8.886287 8.852747 9.481897 4.957088 5.604387 4.342901 0.000000 5.013774 6.189980 5.076970 4.357012 5.852685 3.406201 2.180347 2.748594 2.170161 3.929772 1.096271 3.440849 3.887497 6.349266 5.421083 4.933485 5.161134 6.115851 6.460578 7.243276 7.394004 3.512548 2.358450 2.526085 5.023725 0.000000 5.019106 5.102162 6.196912 2.816190 5.836051 3.407627 2.180686 2.758441 3.932295 2.168546 3.438973 1.094612 3.041055 5.396411 6.322366 4.358579 5.162278 5.186557 6.475556 6.493810 7.051887 2.805601 3.825528 5.026366 2.522676 4.347032 0.000000 2.826571 2.530253 4.297767 6.686107 2.112932 3.638947 5.843280 7.217295 4.857607 3.621731 5.828919 4.856927 7.480537 1.102551 3.430709 8.954521 9.973082 9.493941 11.319042 10.897223 11.740125 7.708095 7.938707 5.272875 3.062509 6.810277 5.278628 0.000000 3.185035 3.648121 4.545305 5.347132 2.186347 3.224194 4.889521 6.153616 4.125154 3.241358 4.866811 4.150480 6.224445 1.113426 2.772928 7.662335 8.759369 8.112695 10.067742 9.508310 10.404642 6.837737 6.802438 4.614678 3.136828 5.756439 4.644805 1.815607 0.000000 3.743496 4.020363 4.880722 7.113277 2.093815 4.546819 6.605535 7.920255 5.448458 4.787129 6.412722 5.864760 8.014944 1.105200 2.815664 9.441395 10.546294 9.840181 11.849417 11.223336 12.159161 8.600530 8.521566 5.674050 4.503228 7.247449 6.361558 1.785380 1.801559 0.000000 2.820702 4.292614 2.520220 7.408375 2.112775 3.628506 5.826673 7.195705 3.616726 4.840351 4.849904 5.808753 7.822666 3.430353 1.102683 9.210405 9.950580 9.980416 11.287760 11.311034 11.913241 7.973986 7.346131 3.072490 5.253816 5.280728 6.781583 4.212600 3.757843 3.805995 0.000000 3.741660 4.879764 4.011722 7.567919 2.093754 4.548148 6.606687 7.919167 4.802850 5.437218 5.880730 6.401530 8.232843 2.820734 1.105187 9.609816 10.545369 10.155506 11.843324 11.494678 12.279327 8.764225 8.187774 4.534588 5.652306 6.393798 7.221322 3.807141 3.191593 2.682906 1.785676 0.000000 3.190130 4.550005 3.650561 5.908390 2.185832 3.230257 4.891094 6.151198 3.271086 4.110141 4.174975 4.851786 6.486803 2.768455 1.113529 7.855641 8.755347 8.470036 10.057414 9.807192 10.533757 7.034677 6.396641 3.191092 4.587294 4.689069 5.723677 3.757821 2.569578 3.176859 1.815856 1.801517 0.000000 8.775312 9.419734 9.270226 4.066807 9.645838 6.886198 4.114519 2.631998 6.255250 6.431845 4.861351 5.088403 2.813700 9.598748 9.474523 2.192935 1.094949 3.451673 2.165065 3.923929 3.433240 2.393485 2.283195 6.982965 7.260068 4.591468 5.010334 9.831321 8.720902 10.498087 9.615417 10.381941 8.585475 0.000000 9.090265 9.623071 10.085166 2.462031 9.191984 7.387142 5.131688 4.206399 7.219580 6.622197 6.139800 5.434344 2.670043 8.574858 9.032515 2.165497 3.434004 1.095064 3.921376 2.188399 3.448341 4.623488 4.609113 8.097185 7.143437 6.300212 5.008736 8.902552 7.481245 9.154834 9.624750 9.622372 8.015485 4.345076 0.000000 11.232801 11.863459 11.732699 5.836908 12.006671 9.338374 6.547946 5.038224 8.691178 8.828321 7.283722 7.448667 4.741022 11.874611 11.764684 3.449115 2.175443 3.921864 1.095272 3.443397 2.179052 4.779529 4.665326 9.377418 9.600512 6.909800 7.215522 12.131084 10.929543 12.713127 11.938619 12.609229 10.811215 2.488193 5.016631 0.000000 11.513968 12.059897 12.419108 4.885482 11.678604 9.745880 7.259332 6.037730 9.439215 9.000562 8.220665 7.720306 4.682510 11.097060 11.443519 3.449432 3.924367 2.173640 3.443243 1.095272 2.180977 6.228037 6.169745 10.263673 9.545992 8.171361 7.245278 11.425718 10.001517 11.661916 11.977476 12.023030 10.395215 5.019184 2.526488 4.348145 0.000000 12.417445 13.013631 13.116008 6.151592 12.887945 10.543824 7.802173 6.342080 10.033753 9.896609 8.668572 8.513805 5.436716 12.521421 12.619344 3.934342 3.440171 3.438736 2.179497 2.182155 1.095645 6.279914 6.184190 10.788156 10.563450 8.407336 8.118050 12.821660 11.475782 13.221901 12.971861 13.328388 11.587858 4.334416 4.357205 2.509187 2.512907 0.000000 0.8403436 0.0953528 0.0923267 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 10940 LenP2D= 34034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1296.25535732916 -1296.20875246101 0.046604868149 -1296.69762641287 -0.488873951855 -1296.76506780776 -0.067441394899 -1296.88142586529 -0.116358057527 -1296.88725098067 -0.005825115375 -1296.88796793443 -0.000716953768 -1296.88829965403 -0.000331719592 -1296.88830862073 -0.000008966702 -1296.88838609799 -0.000077477266 -1296.88839053399 -0.000004435991 -1296.88838866398 0.000001870011 -1296.88839292303 -0.000004259053 -1296.88839307106 -0.000000148029 -1296.88839307884 -0.000000007778 -1296.88839307887 -0.000000000032 -1296.88839307890 -0.000000000035 -1296.88839307897 -0.000000000070 -1296.88839308 18 1.293464015709e+03 -6.515769020860e+03 2.187662676073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. 3.23344122e+00 -8.04727251e-01 -8.26137850e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.079090861 -0.073625583 -0.004917719 -0.078461408 0.037701726 0.158453431 -0.059655354 0.070529489 -0.153568241 -0.026028761 -0.040087162 0.060187859 0.003810065 -0.054462448 -0.005452376 0.051687214 0.012219391 0.004327525 0.007697682 0.003541191 -0.001529639 0.002659138 0.017227788 -0.009631703 -0.006146055 -0.000651164 -0.018150917 -0.007112049 -0.005538642 0.014575842 -0.000037846 -0.000179440 0.000098467 0.001193301 -0.000542775 0.009175837 0.031694833 0.032817203 -0.051406133 -0.012141139 0.001114327 0.007260527 -0.011334961 0.002840831 -0.008265161 -0.008407708 -0.000822056 0.004356246 -0.001609081 0.008217989 -0.003446456 -0.002413261 -0.009742865 0.004433448 0.006294755 0.008248420 -0.002434043 0.000997388 -0.010504825 0.000355436 0.010638431 -0.001873152 -0.004650946 0.000621716 -0.003194566 0.000883350 -0.001845002 -0.002444234 0.004575895 -0.001653957 0.000168374 0.000984924 -0.001375233 0.000784483 -0.000696901 0.002885839 0.001390388 -0.003736819 -0.001719925 0.001290543 -0.001138199 0.002219008 0.000220571 -0.002870098 0.007372196 0.000631336 -0.000518974 -0.000742086 0.001399512 -0.003158971 0.001912372 -0.000275123 0.003063585 -0.001188807 0.000768238 0.003311352 0.007437786 0.000621435 0.001558569 -0.001534229 0.004427008 -0.000048909 -0.002038039 -0.000650377 0.001038578 0.002685297 0.003070298 -0.000958739 0.001152151 -0.003836861 -0.000536573 0.003394864 -0.000799267 -0.001523354 0.158453431 0.028955937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.96584772531 -1296.96588781824 -0.000040092934 -1296.96588726676 0.000000551485 -1296.96602964258 -0.000142375823 -1296.96602878113 0.000000861449 -1296.96602582831 0.000002952817 -1296.96603409800 -0.000008269687 -1296.96603421056 -0.000000112556 -1296.96603421262 -0.000000002064 -1296.96603421320 -0.000000000579 -1296.96603421328 -0.000000000080 -1296.96603421327 0.000000000007 -1296.96603421 12 1.291466641718e+03 -6.393603651240e+03 2.128290261235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.289844 -18.772084 -18.759615 -18.759522 -14.036430 -10.009817 -9.957453 -9.943660 -9.940247 -9.937340 -9.936038 -9.935447 -9.934974 -9.934234 -9.932955 -9.932009 -9.930802 -9.929488 -9.928765 -9.928486 -9.927835 -7.881225 -5.901275 -5.898861 -5.898638 -0.968587 -0.968355 -0.876456 -0.841213 -0.810267 -0.803050 -0.745224 -0.715468 -0.703282 -0.701040 -0.677854 -0.657716 -0.633868 -0.592392 -0.577597 -0.572584 -0.562182 -0.537139 -0.516108 -0.485711 -0.478190 -0.457830 -0.451162 -0.438468 -0.433205 -0.424162 -0.422517 -0.416712 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22734 0.97822 1.00487 1.13712 0.60430 1.79717 1.79706 1.79634 0.20933 0.21007 0.20770 0.70084 0.68994 0.70718 0.47248 0.49303 0.24702 1.13286 0.85890 0.97958 1.01781 1.21969 1.20141 0.84125 0.49013 0.49039 0.30534 1.13286 0.85890 0.97939 1.01738 1.19945 1.12229 0.94109 0.47964 0.44600 0.36248 1.13255 0.85913 0.97716 0.86997 1.28993 1.10239 0.97127 0.39486 0.27367 0.33318 1.15982 0.83044 0.85978 0.83278 1.16649 0.80635 0.91045 0.44639 0.16873 0.05255 1.17446 0.81389 0.74607 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0.06622 0.16437 0.20954 1.17441 0.81410 0.75409 0.53512 0.91797 0.91667 0.77239 0.02605 0.10952 0.22913 1.17441 0.81414 0.75591 0.53109 0.92234 0.91543 0.76774 0.01391 0.10871 0.22196 1.17445 0.81413 0.76036 0.53145 0.94524 0.89456 0.75116 0.14810 -0.00666 0.20632 0.50356 0.24284 0.50897 0.24174 0.50736 0.20800 0.50769 0.20986 0.51517 0.24358 0.51376 0.23650 0.50595 0.21846 0.50851 0.27519 0.50668 0.24541 0.50586 0.21878 0.50670 0.24485 0.50866 0.27857 0.51870 0.23394 0.50952 0.21173 0.51516 0.25054 0.51481 0.24796 0.51486 0.24772 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.978935 -0.537361 -0.539487 -0.204109 -0.233782 -0.109336 0.521932 -0.695955 -0.236406 -0.253062 -0.440504 -0.335151 0.130402 -0.620449 -0.619814 0.292208 -0.331205 -0.345108 -0.249442 -0.225651 -0.219098 0.253603 0.249294 0.284642 0.282454 0.241249 0.249745 0.275597 0.216305 0.247910 0.275364 0.248454 0.212766 0.247357 0.278750 0.234300 0.237235 0.237418 0.00000 3.65139507e+00 -6.27580778e-01 -6.72942769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2809 -1.5952 -1.7104 9.5711 -148.3028 -126.3357 -130.3714 24.9398 3.2998 -1.8537 -13.2995 8.6676 4.6319 24.9398 3.2998 -1.8537 613.7374 -16.4998 -38.6710 56.1736 -106.3049 -37.8843 37.2877 -3.7374 -11.9528 -14.8771 -13631.5798 -1088.6620 -727.0949 333.4043 -11.2891 -9.9540 56.4305 -67.2759 54.4871 -2222.6112 -2527.5150 -313.6348 -45.5226 -33.3463 23.0609 0 -1296.9660342 7.249E-9 1.784E-5 -9.8878647,6.4441548,3.4437099,18.5420961,2.4533385,-1.3781447 C01 [X(C16H17N1O3S1)] 3.6513951 -0.6275808 -0.6729428 @ 0.000029575 -0.000102673 -0.000031601 -0.000014164 0.000012153 0.000059328 -0.000011086 0.000018548 -0.000045364 -0.000003621 0.000014888 -0.000010506 0.000059573 0.000061456 0.000012334 -0.000021276 0.000000640 0.000005578 -0.000021995 -0.000002708 -0.000025060 0.000007946 0.000017434 0.000026327 0.000007153 0.000009096 -0.000001431 -0.000001531 -0.000001909 -0.000000875 -0.000000824 -0.000006999 0.000002723 0.000011828 0.000003560 -0.000005002 0.000015005 -0.000015736 0.000009479 -0.000031424 0.000023867 -0.000025358 -0.000031313 0.000012699 0.000032487 -0.000008377 -0.000009304 0.000007605 0.000006143 0.000003438 -0.000000036 -0.000009952 0.000001899 -0.000008454 -0.000004043 0.000002054 -0.000004190 0.000005368 0.000005956 0.000001321 -0.000002092 -0.000004753 0.000003745 -0.000014502 0.000000235 -0.000011395 0.000002643 -0.000007765 -0.000006997 -0.000003574 -0.000005024 0.000001046 0.000004556 0.000004013 -0.000000357 0.000002154 -0.000000206 0.000000747 0.000001551 0.000000691 0.000002545 0.000001212 -0.000003309 0.000003669 0.000004236 -0.000004111 0.000003137 0.000002904 -0.000004677 0.000012109 0.000002643 -0.000007170 -0.000000337 0.000004127 -0.000005657 -0.000003412 0.000005483 -0.000006170 -0.000002020 0.000003345 -0.000003928 -0.000005357 0.000002485 0.000000047 0.000004880 0.000001664 -0.000001568 -0.000001350 -0.000001363 -0.000000041 0.000001227 -0.000000459 0.000001038 -0.000001185 286.2410999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,11,12,9,10,8,7,16,6,13,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:38SO1O1O1NC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s6;s6;s7s9;s7s10;s4s8;s5;s5;s13;s16;s16;s17;s18;s19s20;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266976 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:14,15,21,19,20,17,18,11,12,9,10,8,7,16,6,13,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:38SO1O1O1NC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s6;s6;s7s9;s7s10;s4s8;s5;s5;s13;s16;s16;s17;s18;s19s20;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23296.inp" -scrdir="/scratch/" chk=000266976-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 000266976 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000043 0.083826 0.026444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.876829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.8807700360 252 584 252 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,11,12,9,10,8,7,16,6,13,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:38SO1O1O1NC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s6;s6;s7s9;s7s10;s4s8;s5;s5;s13;s16;s16;s17;s18;s19s20;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625874 0.000000 1.626637 2.865656 0.000000 6.649372 7.200628 7.667365 0.000000 1.900916 2.804954 2.804272 6.897490 0.000000 1.897594 2.840935 2.837344 4.932922 3.077075 0.000000 4.695640 5.406850 5.398381 2.857269 5.588506 2.798050 0.000000 6.211564 6.873094 6.860992 2.453976 7.043848 4.313984 1.515990 0.000000 2.843613 4.087569 3.096542 4.872812 3.849477 1.403741 2.464842 3.850050 0.000000 2.850612 3.117741 4.094933 4.181184 3.841852 1.405658 2.462131 3.851179 2.472270 0.000000 4.158298 5.219692 4.491275 3.927649 5.068883 2.410980 1.417783 2.544329 1.413142 2.833526 0.000000 4.162500 4.508718 5.222285 3.040311 5.061275 2.413105 1.419733 2.551186 2.837695 1.410619 2.446048 0.000000 7.011958 7.620145 7.852250 1.263223 7.519230 5.164947 2.579625 1.546440 4.867515 4.512052 3.667153 3.189201 0.000000 2.791231 3.109864 4.103305 6.390574 1.481502 3.481431 5.625566 6.989709 4.479627 3.710303 5.456673 4.849745 7.205370 0.000000 2.790714 4.103163 3.105569 6.853772 1.481195 3.480715 5.621942 6.983134 3.723197 4.466192 4.860451 5.442663 7.424640 2.505061 0.000000 8.497173 9.102764 9.276593 2.409379 8.998214 6.635170 3.952010 2.610566 6.236806 5.987958 4.941665 4.630189 1.503334 8.669594 8.833923 0.000000 9.196944 9.825831 9.812858 3.705761 9.895298 7.300913 4.507369 2.999069 6.749848 6.748148 5.365571 5.367077 2.568952 9.711683 9.704538 1.421961 0.000000 9.393587 9.961815 10.281076 2.826804 9.674327 7.597830 5.086976 3.905189 7.297318 6.877156 6.084031 5.580963 2.509387 9.181125 9.488952 1.422575 2.452132 0.000000 10.604679 11.226414 11.207313 4.866607 11.265633 8.709504 5.917607 4.409891 8.135906 8.140623 6.742224 6.751176 3.854319 11.047605 11.035093 2.457625 1.410977 2.826595 0.000000 10.773159 11.343489 11.616662 4.234621 11.069462 8.957473 6.368094 5.068103 8.592853 8.245966 7.324329 6.920741 3.813625 10.581991 10.843123 2.457753 2.829096 1.408106 2.450892 0.000000 11.324794 11.922974 12.040787 5.080216 11.801741 9.453266 6.720298 5.273541 8.964638 8.805818 7.609940 7.426928 4.341155 11.443015 11.555210 2.838698 2.448161 2.446149 1.414486 1.416368 0.000000 6.673984 7.138138 7.338213 3.120674 7.698195 4.808956 2.167375 1.110262 4.485252 4.187290 3.268987 2.857205 2.150380 7.621006 7.788591 2.858301 2.930073 4.193060 4.274394 5.220592 5.255619 0.000000 6.671420 7.509263 7.090528 3.194107 7.502969 4.807256 2.164043 1.106188 4.031705 4.624798 2.620571 3.460595 2.166386 7.612316 7.256688 2.805949 2.832138 4.151007 4.170101 5.155396 5.165200 1.767839 0.000000 2.945014 4.399289 2.625778 5.821898 3.861422 2.173348 3.465582 4.740064 1.094788 3.454913 2.197559 3.931785 5.783507 4.798363 3.485134 7.088857 7.524958 8.154319 8.878240 9.414666 9.739684 5.394650 4.731291 0.000000 2.956022 2.660095 4.416413 4.784040 3.845995 2.175012 3.462475 4.742126 3.454590 1.094719 3.927603 2.193139 5.252681 3.455029 4.776573 6.701355 7.522734 7.485044 8.886287 8.852747 9.481897 4.957088 5.604387 4.342901 0.000000 5.013773 6.189980 5.076970 4.357011 5.852685 3.406201 2.180346 2.748594 2.170161 3.929772 1.096271 3.440849 3.887497 6.349267 5.421082 4.933485 5.161134 6.115850 6.460577 7.243276 7.394004 3.512547 2.358450 2.526084 5.023725 0.000000 5.019106 5.102161 6.196911 2.816190 5.836051 3.407627 2.180686 2.758440 3.932294 2.168546 3.438973 1.094611 3.041054 5.396411 6.322365 4.358578 5.162278 5.186557 6.475556 6.493810 7.051887 2.805600 3.825527 5.026366 2.522676 4.347031 0.000000 2.826570 2.530252 4.297766 6.686107 2.112932 3.638946 5.843280 7.217294 4.857606 3.621731 5.828918 4.856927 7.480536 1.102550 3.430708 8.954520 9.973082 9.493941 11.319041 10.897223 11.740125 7.708094 7.938706 5.272875 3.062509 6.810277 5.278628 0.000000 3.185034 3.648121 4.545305 5.347131 2.186347 3.224195 4.889521 6.153615 4.125154 3.241358 4.866810 4.150481 6.224445 1.113427 2.772928 7.662334 8.759368 8.112694 10.067741 9.508310 10.404642 6.837737 6.802437 4.614678 3.136828 5.756439 4.644805 1.815607 0.000000 3.743496 4.020363 4.880722 7.113278 2.093815 4.546819 6.605535 7.920254 5.448458 4.787129 6.412722 5.864760 8.014944 1.105200 2.815664 9.441394 10.546294 9.840181 11.849417 11.223336 12.159162 8.600530 8.521566 5.674050 4.503228 7.247449 6.361559 1.785380 1.801559 0.000000 2.820702 4.292614 2.520220 7.408375 2.112774 3.628506 5.826673 7.195704 3.616726 4.840351 4.849904 5.808752 7.822665 3.430353 1.102682 9.210405 9.950580 9.980415 11.287759 11.311034 11.913241 7.973986 7.346131 3.072490 5.253816 5.280728 6.781583 4.212599 3.757843 3.805994 0.000000 3.741660 4.879764 4.011723 7.567919 2.093754 4.548149 6.606687 7.919167 4.802850 5.437218 5.880730 6.401530 8.232844 2.820735 1.105188 9.609816 10.545370 10.155506 11.843324 11.494678 12.279328 8.764225 8.187774 4.534589 5.652306 6.393799 7.221322 3.807141 3.191593 2.682905 1.785676 0.000000 3.190129 4.550005 3.650561 5.908389 2.185832 3.230257 4.891093 6.151197 3.271086 4.110141 4.174975 4.851786 6.486803 2.768456 1.113530 7.855640 8.755347 8.470035 10.057413 9.807192 10.533757 7.034676 6.396640 3.191093 4.587294 4.689069 5.723676 3.757821 2.569578 3.176859 1.815856 1.801518 0.000000 8.775311 9.419733 9.270226 4.066807 9.645838 6.886198 4.114519 2.631998 6.255250 6.431845 4.861351 5.088402 2.813700 9.598748 9.474522 2.192935 1.094949 3.451673 2.165065 3.923929 3.433240 2.393485 2.283195 6.982965 7.260068 4.591468 5.010333 9.831320 8.720901 10.498087 9.615417 10.381942 8.585474 0.000000 9.090265 9.623071 10.085167 2.462031 9.191984 7.387142 5.131688 4.206399 7.219580 6.622197 6.139800 5.434344 2.670044 8.574859 9.032515 2.165496 3.434003 1.095063 3.921375 2.188398 3.448341 4.623488 4.609113 8.097185 7.143438 6.300212 5.008736 8.902553 7.481245 9.154835 9.624750 9.622373 8.015485 4.345075 0.000000 11.232801 11.863459 11.732699 5.836909 12.006671 9.338374 6.547946 5.038225 8.691178 8.828321 7.283722 7.448667 4.741022 11.874611 11.764684 3.449116 2.175444 3.921865 1.095272 3.443397 2.179052 4.779529 4.665327 9.377418 9.600513 6.909800 7.215522 12.131084 10.929543 12.713127 11.938619 12.609230 10.811215 2.488193 5.016630 0.000000 11.513968 12.059897 12.419108 4.885483 11.678604 9.745881 7.259332 6.037730 9.439215 9.000562 8.220665 7.720307 4.682511 11.097060 11.443519 3.449432 3.924367 2.173641 3.443244 1.095273 2.180978 6.228038 6.169746 10.263673 9.545992 8.171361 7.245278 11.425718 10.001517 11.661916 11.977476 12.023031 10.395214 5.019185 2.526488 4.348145 0.000000 12.417445 13.013631 13.116008 6.151593 12.887946 10.543824 7.802173 6.342080 10.033754 9.896610 8.668572 8.513805 5.436716 12.521422 12.619345 3.934343 3.440172 3.438737 2.179498 2.182155 1.095645 6.279915 6.184191 10.788156 10.563451 8.407336 8.118050 12.821661 11.475783 13.221902 12.971862 13.328389 11.587858 4.334416 4.357205 2.509187 2.512908 0.000000 C16H17NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,11,12,9,10,8,7,16,6,13,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:38SO1O1O1NC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s7;s6;s6;s7s9;s7s10;s4s8;s5;s5;s13;s16;s16;s17;s18;s19s20;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8403437 0.0953528 0.0923267 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= 13530 NPrTT= 68387 LenC2= 10940 LenP2D= 34034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1296.28604643276 -1295.79036204032 0.495684392436 -1296.44040519400 -0.650043153677 -1296.59005291799 -0.149647723988 -1296.92591744008 -0.335864522093 -1296.94526938965 -0.019351949573 -1296.95868196712 -0.013412577463 -1296.96509649230 -0.006414525185 -1296.96593454771 -0.000838055408 -1296.96601930442 -0.000084756709 -1296.96603488807 -0.000015583651 -1296.96602484499 0.000010043085 -1296.96602779532 -0.000002950331 -1296.96602485606 0.000002939253 -1296.96602931513 -0.000004459068 -1296.96602965545 -0.000000340322 -1296.96602967644 -0.000000020990 -1296.96602967768 -0.000000001235 -1296.96602967783 -0.000000000148 -1296.96602967784 -0.000000000011 -1296.96602967783 0.000000000004 -1296.96602968 21 1.291466554730e+03 -6.393603593079e+03 2.128290238635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 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= 690000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.05D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D+02 3.75D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.98D-01 1.01D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.99D-04 1.63D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.58D-08 3.54D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.07D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.50D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.007 -14.069 189.858 0.293 -10.762 151.015 525.692 -35.216 420.238 5.440 -55.461 341.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3922.800S Sat Mar 3 06:41:29 2018 -88.28985 -18.77208 -18.75961 -18.75954 -14.03644 -10.00982 -9.95746 -9.94366 -9.94024 -9.93734 -9.93604 -9.93545 -9.93498 -9.93424 -9.93295 -9.93201 -9.93080 -9.92949 -9.92876 -9.92849 -9.92784 -7.88123 -5.90128 -5.89887 -5.89864 -0.96859 -0.96836 -0.87646 -0.84122 -0.81027 -0.80304 -0.74522 -0.71547 -0.70328 -0.70104 -0.67785 -0.65772 -0.63387 -0.59239 -0.57760 -0.57258 -0.56218 -0.53714 -0.51611 -0.48571 -0.47819 -0.45783 -0.45116 -0.43847 -0.43321 -0.42416 -0.42252 -0.41671 -0.41124 -0.40764 -0.39981 -0.39806 -0.39644 -0.38212 -0.37600 -0.36445 -0.36356 -0.35671 -0.34620 -0.34173 -0.34135 -0.33374 -0.33257 -0.32302 -0.32173 -0.25794 -0.25415 -0.25289 -0.25074 -0.24957 -0.23564 -0.23374 -0.23331 -0.22088 -0.20365 -0.11285 -0.08575 -0.07554 -0.06274 -0.06202 -0.02445 -0.01638 0.00362 0.02129 0.06529 0.06981 0.07742 0.07956 0.08518 0.08946 0.09974 0.10514 0.11075 0.11215 0.12349 0.12729 0.13314 0.14232 0.14296 0.14738 0.14954 0.15638 0.16875 0.17084 0.17793 0.18180 0.18745 0.19147 0.19531 0.20301 0.21014 0.21476 0.23215 0.24402 0.24822 0.25402 0.25712 0.26001 0.26449 0.27346 0.28012 0.29616 0.29811 0.30363 0.30874 0.30914 0.31300 0.32232 0.32871 0.33899 0.33948 0.34199 0.35210 0.35385 0.35832 0.36104 0.36704 0.37392 0.38211 0.38466 0.38752 0.39253 0.39818 0.40272 0.40895 0.42065 0.42725 0.42985 0.44654 0.45065 0.46047 0.46652 0.48240 0.49663 0.49866 0.52098 0.52218 0.53388 0.54031 0.56201 0.57122 0.58075 0.59075 0.59714 0.60297 0.60651 0.61402 0.62398 0.62763 0.64747 0.65766 0.68419 0.69633 0.71007 0.71605 0.73953 0.75355 0.76741 0.78057 0.79380 0.81425 0.82635 0.83664 0.86172 0.87765 0.88291 0.89038 0.89887 0.90176 0.92515 0.94329 0.94995 0.95258 0.96155 0.97425 0.98796 1.00551 1.02189 1.02622 1.03571 1.03830 1.08111 1.08831 1.09589 1.11664 1.11884 1.12901 1.15591 1.18333 1.18472 1.20963 1.21506 1.27170 1.29528 1.35774 1.37228 1.42084 1.44777 1.45384 1.46803 1.55092 1.66694 5.07976 5.10982 5.15000 7.40097 22.25572 22.35730 22.48069 22.50626 22.51834 22.52974 22.55527 22.57264 22.57792 22.60798 22.64933 22.66081 22.67590 22.69848 22.75117 22.76461 31.45534 41.44652 41.45019 41.52969 191.64366 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 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.978939 -0.537388 -0.539430 -0.204115 -0.233796 -0.109547 0.521881 -0.695948 -0.236279 -0.252932 -0.440479 -0.335145 0.130389 -0.620320 -0.619868 0.292247 -0.331176 -0.345083 -0.249485 -0.225634 -0.219067 0.253585 0.249284 0.284593 0.282421 0.241233 0.249714 0.275554 0.216291 0.247896 0.275383 0.248459 0.212784 0.247334 0.278770 0.234309 0.237222 0.237403 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 O O N C C C C C C C C C C C C C C C C 0.978939 -0.537388 -0.539430 -0.204115 -0.233796 -0.109547 0.521881 -0.193079 0.048313 0.029489 -0.199246 -0.085431 0.130389 0.119421 0.116758 0.292247 -0.083842 -0.066313 -0.015176 0.011589 0.018337 0.00000 3.62705212e+00 4.31981863e-01 9.14181325e-01 3.22006521e+02 -1.40693533e+01 1.89858063e+02 2.92699568e-01 -1.07621178e+01 1.51014808e+02 -11.2007 -5.2871 -0.0015 0.0012 0.0013 3.1851 17.2124 20.9712 27.7596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0458 20.4156 27.6905 43.7086 58.1422 63.8500 66.1441 127.2641 130.9076 138.5718 152.6910 204.1329 210.4790 224.8163 242.5516 247.7193 274.7299 283.4904 309.3533 320.4543 342.1726 386.8578 399.4716 404.0462 407.7727 412.7885 429.5336 453.0091 473.2800 520.4442 569.5052 596.7633 613.4363 622.3516 663.9138 696.0427 712.4734 767.6631 776.0520 800.0587 811.4668 847.6182 855.5583 858.0646 861.3376 921.3790 952.7306 957.4444 968.9889 977.6874 979.0819 989.5300 993.0119 995.8147 1013.1282 1014.3448 1027.4790 1049.7714 1079.5527 1087.1133 1110.0433 1111.0815 1169.5011 1170.7754 1174.8926 1185.8781 1189.8952 1204.5865 1206.7218 1223.0160 1291.6875 1304.7604 1320.8036 1387.6877 1387.9647 1397.2199 1404.0877 1416.1853 1436.3642 1443.1538 1453.3533 1463.9617 1468.3090 1472.9016 1477.8565 1479.9299 1573.7007 1593.1025 1594.6736 1602.1589 1614.7401 2917.6166 2921.1970 2970.1188 3035.9814 3040.1022 3041.7850 3096.7486 3098.3282 3131.5920 3131.9479 3140.4260 3147.9600 3151.2654 3159.5655 3160.5753 3167.0140 3171.4516 5.0833 5.9925 4.5787 3.3459 3.7442 4.7174 4.0354 5.8588 5.0281 7.8445 4.6463 5.2659 1.2696 1.5750 2.5169 2.8932 4.7773 3.3248 5.2542 5.9755 2.9725 3.2878 2.8595 4.4309 2.8746 3.8952 7.8224 6.4662 5.9813 3.9195 2.7661 6.4523 6.4497 6.9804 5.7700 1.8396 4.0310 1.7265 3.4614 3.0035 9.4926 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