Gaussian 09 GINC-KIMIK2102 CBGUSER 000123126 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9674.inp" -scrdir="/scratch/" chk=000123126.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123126 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 12 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 1.23 1.5418 1.5417 1.5412 1.5018 1.5386 1.5385 1.5386 1.0956 1.5387 1.5385 1.5387 1.0957 1.5389 1.5386 1.5387 1.0957 1.0982 1.0982 1.0979 1.0962 1.0962 1.0978 1.0969 1.0969 1.097 1.097 1.0969 1.0969 1.5048 1.0906 1.0907 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 1 1 2 12 12 12 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 13 13 29 30 31 30 31 31 109.1148 109.1113 110.1126 109.1165 110.1055 109.2581 109.1787 109.1533 109.7698 109.206 109.754 109.761 109.1808 109.1424 109.7846 109.212 109.7364 109.7665 109.1967 109.1851 109.7835 109.1604 109.7389 109.7582 110.0637 110.6613 110.6131 109.4629 109.5124 106.4557 110.0638 110.4072 111.6132 110.0759 108.167 106.4287 110.0363 111.6608 110.4869 108.0811 110.0239 106.4643 110.1045 109.9634 109.9408 109.9548 109.9357 106.8889 110.12 109.943 109.9565 109.948 109.9442 106.8754 110.1147 109.9735 109.9279 109.9766 109.9358 106.8586 121.6341 121.6429 116.7229 111.4596 111.4516 108.4149 111.0083 107.1339 107.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 1 13 1 13 1 13 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 -59.5312 179.3486 61.6194 59.6062 -61.514 -179.2432 179.5149 58.3947 -59.3345 59.5265 -62.1954 179.6416 -59.6076 178.6705 60.5075 -179.5153 58.7628 -59.4002 -59.5657 -179.5852 62.1252 59.5707 -60.4489 -178.7385 179.9997 59.9801 -58.3094 -0.0004 179.8864 -120.3588 59.528 119.8194 -60.2939 59.6469 -178.5182 -62.1603 -59.6616 62.1733 178.5313 179.9962 -58.1688 58.1891 -59.7507 61.556 178.981 59.5251 -179.1682 -61.7432 179.8902 -58.8031 58.622 59.7171 -178.9878 -61.5819 -59.5744 61.7206 179.1265 -179.9353 -58.6403 58.7656 -59.6432 62.2755 178.1782 59.6674 -178.4139 -62.5112 -179.9813 -58.0626 57.8401 59.7472 -61.5646 -178.9816 -59.5203 179.1679 61.751 -179.8851 58.8031 -58.6139 -59.7331 61.6139 179.0003 59.5581 -179.0949 -61.7084 179.9045 -58.7484 58.638 59.6373 -178.1973 -62.3288 -59.6454 62.5199 178.3884 179.9877 -57.847 58.0215 -59.7199 178.9881 61.5865 59.5781 -61.7139 -179.1155 179.9024 58.6103 -58.7913 59.739 -61.6062 -178.9992 -59.5662 179.0886 61.6956 -179.8786 58.7762 -58.6167 118.1847 -117.1809 0.5059 -61.7021 62.9324 -179.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6378 LenP2D= 22638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.34D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.00739 0.00934 0.00941 0.00945 0.01081 0.01093 0.01105 0.02751 0.02779 0.03102 0.03900 0.04101 0.04131 0.04474 0.04535 0.04618 0.04627 0.04645 0.04673 0.04686 0.04848 0.04983 0.05105 0.05264 0.05500 0.06070 0.06153 0.06296 0.06572 0.07155 0.07181 0.07362 0.07738 0.07741 0.07746 0.07754 0.07795 0.07814 0.07817 0.07987 0.08683 0.08724 0.08906 0.09075 0.09494 0.09695 0.14751 0.14954 0.15812 0.15922 0.16119 0.23488 0.24943 0.24976 0.25237 0.25575 0.25671 0.25790 0.26186 0.26230 0.26334 0.28333 0.28565 0.28977 0.29906 0.32146 0.32888 0.33849 0.33886 0.33898 0.33922 0.33996 0.34018 0.34019 0.34024 0.34025 0.34052 0.34119 0.34122 0.34159 0.34167 0.34261 0.34454 0.34794 0.35854 0.84671 RFO step: Lambda=-1.69744534D-07. 1 2 0.00023723 0.00000010 0.00000025 0.00000024 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.38560 2.93902 2.96132 2.96188 2.91846 2.92879 2.93382 2.93374 2.09337 2.93524 2.93363 2.93397 2.09422 2.93513 2.93364 2.93413 2.09423 2.09055 2.09065 2.09451 2.09360 2.09362 2.09448 2.09479 2.09462 2.09462 2.09479 2.09602 2.09405 2.88856 2.08912 2.08940 2.08006 1.90177 1.90150 1.92016 1.88807 1.92692 1.92483 1.91031 1.91016 1.90478 1.91281 1.91288 1.91286 1.91542 1.90897 1.89979 1.91076 1.91501 1.91382 1.91548 1.90895 1.89976 1.91084 1.91502 1.91372 1.92763 1.90974 1.90965 1.93111 1.93102 1.85319 1.91896 1.91307 1.92638 1.92034 1.90778 1.87690 1.91883 1.92621 1.91292 1.90802 1.92047 1.87699 1.90960 1.91940 1.92397 1.92062 1.91814 1.87189 1.90956 1.92400 1.91943 1.91816 1.92060 1.87187 1.91111 1.92204 1.91921 1.92202 1.91918 1.87000 2.11505 2.09182 2.07632 1.93987 1.93833 1.90574 1.86708 1.90643 1.90572 -1.02803 3.12530 1.10166 1.02838 -1.10148 -3.12512 3.14040 1.01054 -1.01310 1.02084 -1.09222 3.12683 -1.04402 3.12610 1.06196 3.13147 1.01840 -1.04573 -1.02097 -3.12706 1.09208 1.04407 -1.06202 -3.12607 -3.13012 1.04697 -1.01708 -0.00493 3.13840 -2.10455 1.03877 2.09304 -1.04682 1.04806 -3.11790 -1.06899 -1.04850 1.06872 3.11763 3.14143 -1.02453 1.02438 -1.04799 1.06350 3.12390 1.04696 -3.12474 -1.06434 -3.13638 -1.02490 1.03551 1.04815 -3.12373 -1.06330 -1.04688 1.06442 3.12485 3.13644 -1.03543 1.02499 -1.03980 1.06889 3.12622 1.05667 -3.11782 -1.06050 -3.13582 -1.02712 1.03020 1.04921 -1.06153 -3.11915 -1.04617 3.12628 1.06866 3.13594 1.02520 -1.03242 -1.05183 1.06402 3.12082 1.04749 -3.11985 -1.06305 -3.13389 -1.01804 1.03876 1.03988 -3.12628 -1.06863 -1.05670 1.06032 3.11798 3.13593 -1.03023 1.02742 -1.04936 3.11898 1.06139 1.04608 -1.06877 -3.12637 -3.13609 1.03224 -1.02535 1.05195 -1.06392 -3.12069 -1.04748 3.11984 1.06307 3.13390 1.01803 -1.03874 2.10939 -2.09736 0.00509 -1.03391 1.04253 -3.13822 0.00003 -0.00002 0.00004 0.00002 -0.00014 0.00001 0.00005 0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00007 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00003 0.00006 0.00000 0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00001 0.00003 -0.00007 -0.00007 -0.00005 -0.00016 -0.00005 -0.00003 -0.00013 -0.00001 0.00008 -0.00005 0.00002 0.00011 -0.00001 -0.00005 0.00004 -0.00008 0.00002 -0.00007 0.00002 -0.00001 -0.00010 -0.00002 0.00002 -0.00006 0.00002 -0.00002 -0.00003 0.00006 0.00005 0.00003 0.00013 0.00005 0.00003 0.00013 -0.00169 -0.00117 -0.00124 -0.00142 -0.00091 -0.00098 -0.00001 -0.00009 0.00012 0.00002 -0.00041 0.00008 0.00016 0.00015 -0.00003 -0.00006 0.00011 0.00011 -0.00003 -0.00003 0.00011 0.00012 -0.00003 0.00009 0.00008 0.00007 0.00009 0.00009 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 0.00006 0.00012 0.00002 -0.00003 0.00022 -0.00002 0.00000 -0.00003 0.00009 -0.00012 0.00008 0.00001 0.00002 -0.00011 -0.00001 0.00004 0.00004 -0.00009 -0.00003 0.00001 0.00003 0.00002 0.00006 -0.00006 -0.00003 0.00001 0.00002 0.00000 0.00006 -0.00005 0.00010 0.00009 -0.00006 -0.00005 -0.00003 0.00004 0.00001 0.00012 -0.00001 0.00005 -0.00021 0.00004 0.00017 0.00004 -0.00001 -0.00001 -0.00023 0.00000 0.00003 0.00005 -0.00002 0.00009 -0.00015 -0.00002 0.00005 0.00004 0.00011 -0.00003 -0.00015 0.00006 -0.00002 0.00004 -0.00001 0.00006 -0.00014 -0.00003 0.00019 -0.00016 0.00024 0.00054 -0.00016 0.00043 -0.00060 -0.00046 -0.00005 -0.00001 -0.00008 0.00005 0.00009 0.00002 0.00014 0.00017 0.00010 0.00016 0.00014 0.00032 0.00012 0.00010 0.00028 0.00004 0.00002 0.00020 -0.00015 -0.00026 -0.00011 -0.00012 -0.00023 -0.00008 -0.00016 -0.00028 -0.00012 0.00057 0.00005 0.00069 0.00017 0.00060 0.00008 0.00001 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00005 0.00001 0.00000 -0.00014 0.00004 0.00003 -0.00011 0.00010 0.00009 -0.00004 -0.00003 0.00012 -0.00002 -0.00006 0.00010 -0.00004 -0.00013 0.00003 -0.00011 -0.00008 -0.00005 -0.00028 -0.00011 -0.00008 -0.00032 -0.00005 -0.00002 -0.00025 -0.00001 -0.00003 0.00011 0.00007 0.00004 0.00019 -0.00004 -0.00006 0.00008 -0.00001 0.00001 -0.00015 -0.00012 -0.00010 -0.00026 -0.00004 -0.00003 -0.00019 0.00006 0.00028 -0.00002 0.00009 0.00031 0.00002 0.00003 0.00025 -0.00004 0.00005 -0.00007 0.00007 -0.00002 -0.00014 0.00000 0.00007 -0.00005 0.00009 0.00001 0.00000 0.00014 0.00010 0.00008 0.00023 0.00004 0.00003 0.00017 -0.00185 -0.00079 -0.00114 -0.00134 -0.00029 -0.00063 2.38559 2.93892 2.96144 2.96191 2.91805 2.92887 2.93398 2.93388 2.09334 2.93519 2.93374 2.93408 2.09420 2.93510 2.93374 2.93425 2.09420 2.09064 2.09073 2.09458 2.09369 2.09371 2.09455 2.09486 2.09468 2.09468 2.09486 2.09609 2.09411 2.88867 2.08914 2.08936 2.08028 1.90175 1.90150 1.92013 1.88816 1.92679 1.92492 1.91032 1.91018 1.90467 1.91280 1.91292 1.91290 1.91533 1.90894 1.89980 1.91079 1.91503 1.91388 1.91542 1.90892 1.89977 1.91086 1.91502 1.91378 1.92758 1.90983 1.90974 1.93105 1.93097 1.85315 1.91899 1.91308 1.92651 1.92033 1.90783 1.87669 1.91887 1.92638 1.91297 1.90801 1.92046 1.87676 1.90960 1.91943 1.92402 1.92060 1.91824 1.87174 1.90954 1.92405 1.91947 1.91826 1.92058 1.87172 1.91117 1.92203 1.91925 1.92201 1.91924 1.86985 2.11501 2.09201 2.07616 1.94011 1.93886 1.90557 1.86751 1.90583 1.90525 -1.02807 3.12529 1.10158 1.02843 -1.10139 -3.12510 3.14054 1.01072 -1.01300 1.02100 -1.09208 3.12715 -1.04390 3.12620 1.06224 3.13150 1.01842 -1.04554 -1.02111 -3.12732 1.09197 1.04395 -1.06226 -3.12615 -3.13029 1.04669 -1.01720 -0.00436 3.13845 -2.10386 1.03894 2.09364 -1.04674 1.04807 -3.11783 -1.06903 -1.04851 1.06878 3.11758 3.14143 -1.02447 1.02433 -1.04798 1.06349 3.12376 1.04700 -3.12472 -1.06445 -3.13628 -1.02480 1.03546 1.04812 -3.12361 -1.06332 -1.04694 1.06452 3.12481 3.13632 -1.03541 1.02488 -1.03987 1.06885 3.12594 1.05656 -3.11790 -1.06081 -3.13586 -1.02714 1.02995 1.04920 -1.06156 -3.11903 -1.04610 3.12632 1.06885 3.13590 1.02513 -1.03234 -1.05184 1.06403 3.12066 1.04736 -3.11995 -1.06331 -3.13393 -1.01806 1.03857 1.03993 -3.12600 -1.06865 -1.05661 1.06064 3.11799 3.13595 -1.02998 1.02738 -1.04931 3.11890 1.06145 1.04605 -1.06892 -3.12637 -3.13602 1.03219 -1.02526 1.05196 -1.06392 -3.12054 -1.04738 3.11992 1.06330 3.13394 1.01806 -1.03856 2.10754 -2.09815 0.00395 -1.03525 1.04224 -3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000018 0.001495 0.000237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 12 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 1.2624 1.5553 1.5671 1.5674 1.5444 1.5498 1.5525 1.5525 1.1078 1.5533 1.5524 1.5526 1.1082 1.5532 1.5524 1.5527 1.1082 1.1063 1.1063 1.1084 1.1079 1.1079 1.1084 1.1085 1.1084 1.1084 1.1085 1.1092 1.1081 1.5286 1.1055 1.1057 1.1007 -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 = 0.0001 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 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 1 1 2 12 12 12 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 13 13 29 30 31 30 31 31 108.9634 108.9482 110.0168 108.1783 110.4042 110.2849 109.4526 109.4441 109.1356 109.5957 109.5997 109.5986 109.7455 109.376 108.85 109.4786 109.7221 109.6536 109.749 109.3748 108.8483 109.4829 109.7226 109.6483 110.445 109.4198 109.4146 110.6443 110.6392 106.1798 109.9481 109.6108 110.3737 110.0275 109.3075 107.5385 109.9408 110.3638 109.6023 109.3214 110.0346 107.5437 109.4121 109.9736 110.2353 110.0435 109.9016 107.2515 109.4096 110.2371 109.9755 109.9024 110.0425 107.2505 109.4983 110.125 109.9626 110.1238 109.9608 107.1429 121.1832 119.8522 118.9645 111.1462 111.0581 109.1907 106.9756 109.2306 109.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 1 13 1 13 1 13 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 -58.9016 179.0665 63.1204 58.9217 -63.1102 -179.0563 179.9317 57.8999 -58.0463 58.4901 -62.5796 179.1541 -59.8181 179.1122 60.8459 179.4198 58.3502 -59.9162 -58.4971 -179.1673 62.5713 59.8208 -60.8494 -179.1108 -179.343 59.9869 -58.2745 -0.2824 179.8168 -120.5821 59.5171 119.9222 -59.9786 60.0496 -178.6423 -61.2485 -60.0748 61.2333 178.6271 179.9907 -58.7012 58.6925 -60.0451 60.9339 178.9864 59.9865 -179.0345 -60.982 -179.7013 -58.7223 59.3302 60.0547 -178.9763 -60.9227 -59.9821 60.9869 179.0405 179.7051 -59.326 58.7276 -59.5761 61.2432 179.1193 60.5427 -178.6381 -60.7619 -179.669 -58.8498 59.0263 60.1153 -60.8213 -178.7139 -59.941 179.1224 61.2298 179.676 58.7394 -59.1532 -60.2656 60.9638 178.8097 60.0165 -178.7541 -60.9082 -179.5587 -58.3292 59.5166 59.5807 -179.1227 -61.2278 -60.5447 60.7519 178.6468 179.6753 -59.0281 58.8668 -60.1238 178.7042 60.8129 59.9357 -61.2362 -179.1276 -179.6849 59.1432 -58.7481 60.272 -60.9581 -178.8022 -60.0162 178.7536 60.9096 179.559 58.3288 -59.5152 120.859 -120.1696 0.2914 -59.2388 59.7325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388775 0.000000 4.234579 2.524314 0.000000 4.744900 2.524265 2.522186 0.000000 4.733092 2.523634 2.522535 2.522648 0.000000 2.706949 1.541823 1.538596 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85919 0.97523 0.84994 1.29409 1.15470 0.94288 0.36123 0.26010 0.34351 1.17426 0.81391 0.72488 0.49733 0.88163 0.88466 0.86080 -0.05609 -0.09855 -0.09138 1.17428 0.81412 0.71913 0.58200 0.86878 0.90613 0.85622 0.04004 0.14218 0.01113 1.17429 0.81412 0.72025 0.57906 0.85772 0.87622 0.89595 0.02900 0.05309 0.11000 1.17429 0.81412 0.72019 0.57933 0.85759 0.87576 0.89643 0.02812 0.05246 0.11188 1.17425 0.81413 0.72038 0.65022 0.87350 0.87243 0.93319 0.08824 0.12051 0.31420 1.17425 0.81411 0.71988 0.66993 0.88093 0.91207 0.88530 0.12145 0.22164 0.17127 1.17425 0.81410 0.71978 0.67028 0.88118 0.91257 0.88472 0.12240 0.22312 0.16923 1.17426 0.81418 0.72180 0.63280 0.91114 0.87109 0.89330 0.20662 0.08118 0.15264 1.17426 0.81418 0.72179 0.63274 0.91128 0.87136 0.89276 0.20722 0.08224 0.15127 1.17426 0.81417 0.72165 0.63646 0.91465 0.89770 0.86328 0.21720 0.18016 0.04762 1.17460 0.81370 0.79461 0.33897 0.94075 0.88717 0.64669 0.10349 0.03835 0.17734 1.17414 0.81422 0.72615 0.70441 0.93062 0.90598 0.93031 0.23535 0.18226 0.21312 0.52378 0.26749 0.52361 0.26696 0.52362 0.26693 0.51690 0.25479 0.51699 0.25518 0.51876 0.25625 0.52114 0.27095 0.52117 0.27017 0.51878 0.25554 0.51979 0.27816 0.52002 0.27741 0.51999 0.27747 0.51976 0.27811 0.52017 0.28149 0.51960 0.27281 0.51166 0.23981 0.51154 0.23952 0.50894 0.23503 -2.0416 2.5123 0.0000 3.2372 -85.9237 -80.6896 -77.1216 7.9469 0.0008 0.0032 -4.6788 0.5554 4.1234 7.9469 0.0008 0.0032 -19.7696 -5.5722 -0.0483 -4.9855 21.4384 -0.0375 5.2812 -3.1806 -0.0114 0.0169 -1634.0579 -652.3172 -525.2626 44.4639 -0.3789 -11.3595 -0.0544 0.0289 0.1108 -400.9542 -352.6872 -191.5990 0.0305 0.0708 -11.3846 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449026 0.000000 4.298184 2.550455 0.000000 4.830050 2.555224 2.534233 0.000000 4.825575 2.555303 2.534159 2.535860 0.000000 2.756887 1.555261 1.549848 2.970326 2.970173 0.000000 3.531183 1.567064 2.978693 1.553265 2.974914 2.541362 0.000000 3.525216 1.567361 2.978752 2.974956 1.553203 2.541364 2.538667 0.000000 4.980650 2.991553 1.552511 1.552411 2.973803 2.532775 2.540057 3.590678 0.000000 4.976283 2.991631 1.552467 2.973916 1.552413 2.532606 3.590655 2.540064 2.537150 0.000000 5.442213 2.994768 2.971107 1.552589 1.552674 3.582138 2.534428 2.534428 2.535337 2.535475 0.000000 1.262406 1.544381 3.914236 3.924169 3.923033 2.539347 2.555059 2.553453 4.402726 4.401699 4.410113 0.000000 2.418923 2.647263 5.192907 4.603063 4.604415 3.970882 3.157089 3.159125 5.463333 5.464459 4.906791 1.528558 0.000000 4.854638 3.507473 1.107762 3.498946 3.498881 2.180541 3.979500 3.979569 2.188890 2.188836 3.975328 4.713409 6.098662 0.000000 5.647247 3.513149 3.500363 1.108215 3.501058 3.971561 2.180156 3.974213 2.190719 3.979262 2.189991 4.726910 5.222017 4.348435 0.000000 5.640755 3.513287 3.500306 3.501003 1.108221 3.971425 3.974169 2.180084 3.979117 2.190733 2.190002 4.725347 5.224096 4.348388 4.349240 0.000000 2.658189 2.187874 2.198829 3.982282 3.372104 1.106272 3.506160 2.793177 3.504451 2.791306 4.337594 2.756098 4.215497 2.518961 5.025887 4.190908 0.000000 2.663742 2.187846 2.198804 3.372387 3.982225 1.106325 2.793318 3.506259 2.791569 3.504319 4.337704 2.757228 4.214539 2.518853 4.191179 5.025837 1.769146 0.000000 3.480920 2.202286 3.377851 2.195517 3.986390 2.795444 1.108367 3.508870 2.791721 4.344012 3.503081 2.781598 3.453179 4.196077 2.510513 5.028987 3.798956 2.590108 0.000000 3.952152 2.211771 3.984164 2.185861 3.360779 3.512761 1.107885 2.784134 3.500939 4.333232 2.769487 2.805849 2.824914 5.029082 2.500413 4.174802 4.364206 3.808002 1.787725 0.000000 3.946623 2.211914 3.984234 3.360813 2.185995 3.512724 2.784098 1.107896 4.333252 3.501061 2.769593 2.804232 2.827059 5.029160 4.174843 2.500562 3.807816 4.364261 3.796757 2.569807 0.000000 3.470193 2.202424 3.377817 3.986387 2.195542 2.795204 3.508724 1.108350 4.343969 2.791711 3.503145 2.778787 3.456195 4.196058 5.028990 2.510644 2.589718 3.798756 4.365755 3.796715 1.787779 0.000000 4.959691 3.379171 2.194269 2.195080 3.983303 2.780471 2.788289 4.340017 1.108513 3.504712 3.503989 4.556293 5.665011 2.519567 2.522759 5.031244 3.790328 2.580397 2.580853 3.794771 5.059389 5.067749 0.000000 6.060101 4.003970 2.197564 2.193188 3.370064 3.502702 3.506359 4.341584 1.108424 2.789203 2.783925 5.467087 6.483659 2.527434 2.523210 4.194712 4.362356 3.802971 3.798925 4.349351 5.054978 5.069925 1.784991 0.000000 6.056456 4.004058 2.197548 3.370256 2.193200 3.502587 4.341651 3.506349 2.789259 1.108423 2.784128 5.466265 6.484653 2.527376 4.194976 2.523170 3.802734 4.362281 5.070022 5.055015 4.349489 3.798905 3.799526 2.582113 0.000000 4.952115 3.379232 2.194255 3.983386 2.195070 2.780203 4.339918 2.788237 3.504738 1.108513 3.504109 4.554526 5.666794 2.519574 5.031356 2.522814 2.580009 3.790061 5.067755 5.059321 3.794826 2.580784 4.356974 3.799519 1.784978 0.000000 5.739421 3.390074 3.983572 2.196773 2.196833 4.336239 2.783988 2.783935 3.505145 3.505246 1.109167 4.575051 4.715189 5.030070 2.520812 2.520790 5.064623 5.064766 3.792972 2.557384 2.557436 3.793001 4.359372 3.793562 3.793728 4.359440 0.000000 6.448267 4.004553 3.363486 2.193905 2.193957 4.330312 3.502512 3.502486 2.782084 2.782226 1.108123 5.471697 6.014839 4.186200 2.525454 2.525417 5.061558 5.061666 4.356558 3.778202 3.778300 4.356617 3.793214 2.570412 2.570652 3.793364 1.784027 0.000000 3.154663 2.936119 5.407110 4.308095 4.804059 4.341999 2.853679 3.559206 5.358303 5.764800 4.748407 2.185834 1.105516 6.366745 4.712411 5.473394 4.825040 4.486542 3.046050 2.248491 3.104015 4.130158 5.491666 6.347379 6.700097 6.158086 4.428785 5.834707 0.000000 3.150082 2.938333 5.410131 4.805318 4.312423 4.344460 3.559317 2.858294 5.766629 5.362607 4.751122 2.184835 1.105660 6.369815 5.473723 4.717421 4.489697 4.826346 4.129181 3.103242 2.252835 3.051625 6.159111 6.702191 6.351666 5.496542 4.430975 5.837577 1.777189 0.000000 2.519374 3.560367 6.049896 5.627936 5.629721 4.695202 4.134036 4.136540 6.394063 6.395613 5.997695 2.157360 1.100720 6.870759 6.224126 6.226940 4.795360 4.793941 4.245528 3.837788 3.840358 4.249519 6.493018 7.447921 7.449298 6.495560 5.813070 7.105071 1.798707 1.798367 0.000000 1.4203941 0.6810115 0.6405028 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6360 LenP2D= 22529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.237242159755 -542.356918133728 -0.119675973973 -542.524359650264 -0.167441516536 -542.124137624330 0.400222025934 -542.526883890399 -0.402746266069 -542.570979235067 -0.044095344668 -542.571224098665 -0.000244863598 -542.571301527817 -0.000077429152 -542.571303938142 -0.000002410324 -542.570968684435 0.000335253706 -542.570969453366 -0.000000768931 -542.570969426305 0.000000027062 -542.570969463304 -0.000000037000 -542.570969465904 -0.000000002600 -542.570969466195 -0.000000000291 -542.570969466194 0.000000000001 -542.570969466 16 5.404493505752e+02 -3.039427821012e+03 1.067620544324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03220944e-01 9.88401377e-01 -1.44386021e-05 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 8 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 0.026323503 -0.038846223 0.000315537 -0.006559550 -0.005863570 0.000457531 0.001385030 0.004476354 -0.000021773 -0.000389698 -0.004030793 0.003013189 -0.000603054 -0.004114990 -0.002961808 -0.005814771 -0.004137214 0.000017752 -0.004733315 0.005463392 -0.006534006 -0.006111940 0.005813560 0.006972125 -0.002801117 -0.001449561 -0.001934498 -0.002760984 -0.001561975 0.002071088 -0.001174296 0.002260581 -0.000020040 -0.012089797 0.027728435 -0.001329673 0.019492561 -0.002435458 -0.000000683 -0.002310185 -0.007002415 -0.000006354 -0.001579763 0.003836541 -0.006321436 -0.001549436 0.003771035 0.006371577 0.004046934 -0.001425247 0.003788458 0.003969437 -0.001468147 -0.003885756 0.002201145 -0.004602644 -0.004995497 0.003752352 0.006494084 0.001667404 0.003795351 0.006374702 -0.001681674 0.002317367 -0.004648171 0.004886501 0.002293648 -0.003701392 -0.006306480 -0.007682462 0.000372250 -0.000300700 -0.007611378 0.000388830 0.000352145 0.002329798 -0.003750368 0.006214346 0.002671768 0.007718548 0.000003379 -0.007228185 0.000358497 0.000056751 -0.004563502 0.007607085 -0.003850228 -0.004376930 0.007549640 0.003921191 0.005361470 -0.001175364 0.000041633 0.038846223 0.007316123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.578453020004 -542.578512529286 -0.000059509282 -542.578510660506 0.000001868780 -542.578513183864 -0.000002523358 -542.578377096906 0.000136086957 -542.578377807582 -0.000000710676 -542.578377759893 0.000000047690 -542.578377853899 -0.000000094007 -542.578377856216 -0.000000002317 -542.578377856659 -0.000000000443 -542.578377856692 -0.000000000033 -542.578377856703 -0.000000000011 -542.578377857 12 5.396768848767e+02 -3.014024926536e+03 1.055419193850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 2818572288 MDV= 2722398094 LenX= 2722398094 LenY= 2722370097 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748626 -9.981133 -9.914291 -9.900362 -9.900347 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85915 0.97757 0.86495 1.28695 1.13835 0.93991 0.37320 0.27041 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-5.0111 22.8795 0.0561 4.7273 -3.6720 0.0208 -0.0428 -1699.7155 -664.0247 -535.5995 50.5683 1.1107 -9.1135 0.0010 1.1558 0.1173 -417.1810 -368.3133 -195.9204 -0.1114 0.5137 -11.4957 0 -542.5783779 3.7E-9 3.968E-5 -3.2531252,0.374848,2.8782772,6.2169092,0.0115559,-0.0111344 C01 [X(C12H18O1)] -0.8131123 1.0194163 0.0022358 @ -0.000016995 -0.000048812 -0.000034307 0.000111837 -0.000046462 0.000039980 -0.000005748 -0.000027975 0.000001400 0.000028414 0.000034622 -0.000037277 0.000026635 0.000031123 0.000039704 0.000029033 0.000052076 -0.000003762 -0.000049275 -0.000015911 0.000010229 -0.000039385 -0.000032411 -0.000047406 -0.000001756 0.000020297 0.000001877 -0.000006123 0.000017799 -0.000005066 0.000013058 -0.000012970 -0.000000396 -0.000091544 -0.000042373 0.000024837 -0.000242703 0.000042577 0.000040185 0.000005602 0.000006127 -0.000001787 0.000009538 0.000003320 0.000002153 0.000009863 -0.000001462 -0.000001487 -0.000002562 -0.000027401 0.000022905 -0.000002823 -0.000024045 -0.000023229 0.000014827 -0.000001234 -0.000025469 0.000029601 0.000029313 -0.000020258 0.000021573 0.000027259 0.000027163 0.000015170 -0.000002177 0.000028792 -0.000007640 -0.000004934 -0.000029150 -0.000027171 0.000001752 -0.000014946 -0.000028072 -0.000001051 0.000013332 -0.000007932 -0.000008075 0.000027562 0.000009345 0.000032007 0.000001218 -0.000017478 0.000027248 -0.000000355 0.000072439 -0.000014788 -0.000042155 0.000068835 -0.000007458 0.000008541 0.000081437 -0.000005982 -0.000002829 160.12779999999998 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000123126 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15238.inp" -scrdir="/scratch/" chk=000123126-Freq.chk nprocshared=8 mem=21GB #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 000123126 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000069 0.011345 0.002911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.3504168415 166 384 166 49 49 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 31 31 31 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449027 0.000000 4.298184 2.550455 0.000000 4.830050 2.555224 2.534233 0.000000 4.825575 2.555303 2.534159 2.535860 0.000000 2.756887 1.555261 1.549848 2.970326 2.970173 0.000000 3.531184 1.567064 2.978694 1.553265 2.974914 2.541363 0.000000 3.525215 1.567361 2.978752 2.974956 1.553203 2.541364 2.538667 0.000000 4.980650 2.991553 1.552511 1.552411 2.973804 2.532774 2.540058 3.590678 0.000000 4.976283 2.991631 1.552467 2.973916 1.552414 2.532606 3.590656 2.540064 2.537150 0.000000 5.442213 2.994768 2.971107 1.552588 1.552674 3.582138 2.534428 2.534428 2.535338 2.535475 0.000000 1.262406 1.544382 3.914236 3.924170 3.923034 2.539347 2.555060 2.553454 4.402727 4.401700 4.410113 0.000000 2.418924 2.647263 5.192907 4.603062 4.604415 3.970882 3.157088 3.159125 5.463332 5.464459 4.906791 1.528557 0.000000 4.854638 3.507474 1.107763 3.498947 3.498881 2.180541 3.979501 3.979569 2.188890 2.188837 3.975328 4.713410 6.098663 0.000000 5.647247 3.513149 3.500363 1.108215 3.501058 3.971561 2.180156 3.974214 2.190719 3.979263 2.189991 4.726911 5.222017 4.348435 0.000000 5.640755 3.513287 3.500306 3.501003 1.108221 3.971425 3.974169 2.180084 3.979118 2.190733 2.190002 4.725347 5.224096 4.348389 4.349241 0.000000 2.658189 2.187874 2.198830 3.982282 3.372104 1.106273 3.506160 2.793177 3.504451 2.791306 4.337594 2.756098 4.215497 2.518961 5.025887 4.190908 0.000000 2.663742 2.187846 2.198804 3.372387 3.982226 1.106325 2.793318 3.506259 2.791569 3.504319 4.337703 2.757228 4.214538 2.518854 4.191179 5.025837 1.769147 0.000000 3.480921 2.202286 3.377851 2.195517 3.986390 2.795445 1.108367 3.508870 2.791721 4.344012 3.503081 2.781598 3.453179 4.196077 2.510513 5.028987 3.798956 2.590108 0.000000 3.952153 2.211772 3.984165 2.185862 3.360780 3.512761 1.107885 2.784135 3.500939 4.333233 2.769487 2.805850 2.824913 5.029083 2.500413 4.174803 4.364206 3.808002 1.787725 0.000000 3.946623 2.211914 3.984234 3.360813 2.185994 3.512724 2.784098 1.107895 4.333252 3.501061 2.769593 2.804232 2.827059 5.029160 4.174843 2.500562 3.807816 4.364261 3.796757 2.569807 0.000000 3.470193 2.202424 3.377817 3.986387 2.195542 2.795204 3.508724 1.108350 4.343969 2.791711 3.503145 2.778787 3.456194 4.196058 5.028990 2.510645 2.589717 3.798756 4.365755 3.796715 1.787778 0.000000 4.959691 3.379170 2.194270 2.195080 3.983303 2.780470 2.788289 4.340017 1.108513 3.504713 3.503989 4.556293 5.665011 2.519568 2.522759 5.031244 3.790328 2.580397 2.580853 3.794771 5.059389 5.067749 0.000000 6.060101 4.003970 2.197564 2.193188 3.370064 3.502702 3.506360 4.341584 1.108424 2.789203 2.783925 5.467087 6.483658 2.527434 2.523210 4.194712 4.362356 3.802971 3.798926 4.349352 5.054977 5.069925 1.784991 0.000000 6.056456 4.004058 2.197548 3.370256 2.193201 3.502587 4.341652 3.506350 2.789261 1.108423 2.784128 5.466266 6.484653 2.527377 4.194977 2.523170 3.802735 4.362282 5.070023 5.055016 4.349489 3.798905 3.799526 2.582113 0.000000 4.952116 3.379232 2.194255 3.983386 2.195071 2.780203 4.339919 2.788237 3.504738 1.108513 3.504109 4.554527 5.666794 2.519574 5.031357 2.522814 2.580009 3.790061 5.067756 5.059322 3.794825 2.580785 4.356975 3.799519 1.784978 0.000000 5.739422 3.390074 3.983572 2.196773 2.196834 4.336239 2.783987 2.783935 3.505146 3.505247 1.109168 4.575051 4.715188 5.030071 2.520812 2.520792 5.064623 5.064766 3.792972 2.557383 2.557436 3.793001 4.359372 3.793562 3.793729 4.359441 0.000000 6.448267 4.004553 3.363486 2.193905 2.193957 4.330311 3.502512 3.502486 2.782084 2.782227 1.108123 5.471697 6.014838 4.186200 2.525454 2.525417 5.061558 5.061666 4.356557 3.778202 3.778299 4.356617 3.793214 2.570411 2.570652 3.793364 1.784028 0.000000 3.154663 2.936119 5.407110 4.308095 4.804059 4.341999 2.853678 3.559206 5.358303 5.764800 4.748407 2.185834 1.105515 6.366745 4.712411 5.473395 4.825040 4.486541 3.046050 2.248491 3.104016 4.130158 5.491665 6.347379 6.700098 6.158086 4.428785 5.834707 0.000000 3.150083 2.938334 5.410132 4.805318 4.312424 4.344461 3.559317 2.858294 5.766630 5.362607 4.751122 2.184835 1.105661 6.369816 5.473723 4.717422 4.489697 4.826347 4.129182 3.103242 2.252836 3.051625 6.159111 6.702192 6.351667 5.496542 4.430975 5.837578 1.777190 0.000000 2.519374 3.560368 6.049896 5.627936 5.629721 4.695202 4.134036 4.136540 6.394063 6.395613 5.997695 2.157360 1.100721 6.870760 6.224127 6.226941 4.795360 4.793941 4.245529 3.837788 3.840359 4.249519 6.493018 7.447921 7.449299 6.495560 5.813070 7.105072 1.798708 1.798367 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/CRV:8.3,13.1/rA:31O1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4203938 0.6810115 0.6405028 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= 6555 NPrTT= 32712 LenC2= 6360 LenP2D= 22529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.256228740997 -542.368970963704 -0.112742222707 -542.508261035694 -0.139290071990 -541.832571489042 0.675689546652 -542.498723020734 -0.666151531692 -542.578340668101 -0.079617647367 -542.578501773828 -0.000161105727 -542.578631133960 -0.000129360132 -542.578635536496 -0.000004402536 -542.578380644838 0.000254891659 -542.578381232107 -0.000000587269 -542.578380999401 0.000000232706 -542.578381282958 -0.000000283557 -542.578381289183 -0.000000006225 -542.578381289400 -0.000000000217 -542.578381289407 -0.000000000007 -542.578381289403 0.000000000004 -542.578381289 17 5.396768092251e+02 -3.014024732375e+03 1.055419125019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408230. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.27D+02 4.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 1.85D+01 9.71D-01. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.99D-02 1.93D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 8.98D-06 3.37D-04. 45 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 5.07D-10 3.59D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 3.45D-14 2.03D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 8.36D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 421 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.111 -0.281 117.028 0.003 -0.008 106.660 200.864 -12.912 212.525 0.018 -0.020 180.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1302.900S 2017-08-27T10:17:21.000+02:00 -18.74863 -9.98114 -9.91429 -9.90036 -9.90035 -9.89673 -9.89669 -9.89549 -9.89408 -9.88891 -9.88554 -9.88553 -9.88048 -0.94377 -0.79010 -0.71047 -0.69475 -0.69155 -0.66196 -0.60156 -0.59696 -0.54991 -0.52381 -0.52083 -0.47376 -0.45398 -0.40991 -0.40231 -0.40190 -0.39959 -0.39408 -0.37857 -0.37266 -0.36217 -0.35613 -0.34530 -0.34450 -0.34261 -0.32978 -0.30637 -0.28642 -0.28601 -0.28377 -0.28372 -0.28171 -0.25612 -0.24170 -0.24095 -0.19029 -0.05923 0.06453 0.08407 0.09956 0.10361 0.10910 0.10984 0.11459 0.12406 0.12576 0.13157 0.13583 0.14784 0.14971 0.15600 0.16481 0.17695 0.17954 0.18894 0.19454 0.19582 0.19990 0.20651 0.21087 0.22185 0.22559 0.22710 0.22979 0.23032 0.24497 0.25306 0.26661 0.27356 0.27581 0.27993 0.29733 0.30296 0.30790 0.32485 0.34318 0.35037 0.35622 0.35960 0.37466 0.39091 0.40274 0.41684 0.42449 0.43941 0.45867 0.46365 0.47140 0.47450 0.48266 0.50544 0.51270 0.51592 0.52840 0.53777 0.53826 0.54323 0.56172 0.58901 0.63460 0.69197 0.70698 0.72152 0.72172 0.78414 0.78579 0.80481 0.83979 0.85091 0.87722 0.91757 0.93788 0.94218 0.94558 0.95065 1.01728 1.03631 1.04080 1.05474 1.06661 1.07995 1.09293 1.11225 1.13240 1.15115 1.16647 1.19842 1.20643 1.21277 1.23871 1.24902 1.25279 1.27119 1.31625 1.37527 1.38702 1.45780 1.48451 1.50372 1.67444 22.40991 22.53275 22.59220 22.59709 22.62165 22.63273 22.67720 22.68108 22.68529 22.69608 22.70132 22.71702 41.54042 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 O 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 -0.197010 0.353421 -0.101793 -0.099449 -0.099453 -0.535975 -0.540070 -0.540043 -0.447771 -0.447811 -0.453754 0.108007 -0.797809 0.200359 0.200948 0.200989 0.222990 0.222546 0.216039 0.199244 0.199335 0.216234 0.196459 0.196432 0.196460 0.196495 0.192555 0.200428 0.243322 0.243308 0.255367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.197010 0.353421 0.098566 0.101498 0.101536 -0.090439 -0.124787 -0.124474 -0.054880 -0.054856 -0.060772 0.108007 -0.055811 0.00000 7.78866304e-01 -1.04567463e+00 8.35972806e-04 1.31111171e+02 -2.81418562e-01 1.17027887e+02 3.26224954e-03 -8.17534031e-03 1.06659758e+02 -62.6434 -25.0164 -0.0004 -0.0002 0.0009 17.1172 18.7644 88.4772 170.8578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.1922 88.3070 170.8502 179.1193 295.2147 302.3529 313.1660 316.4867 379.0137 394.3752 411.7205 419.2072 443.1006 468.2334 579.5129 584.9570 637.5182 638.2619 683.7611 763.0713 805.2227 805.7316 855.5917 865.3830 874.7523 876.3573 917.7461 923.6837 960.4798 961.6281 975.9115 983.7513 1026.9877 1042.5174 1046.6475 1051.0098 1056.7089 1101.9897 1102.7371 1108.0603 1109.8671 1113.3908 1179.2160 1182.0612 1215.6748 1249.3992 1264.3301 1282.4009 1287.5349 1292.5400 1303.8961 1311.7146 1314.7709 1324.4936 1341.2039 1341.3729 1347.5611 1357.8851 1358.2994 1375.2752 1445.7360 1449.6707 1452.0549 1459.6231 1462.1916 1465.6279 1465.8485 1483.0435 1607.1118 2962.4153 2963.8981 2964.7215 2965.6751 2968.1392 2986.5771 2988.8891 2992.3854 2996.6898 3007.9779 3020.2535 3021.3841 3025.9796 3029.8480 3032.4763 3050.2996 3072.3194 3121.2843 1.6547 2.2711 2.2629 3.3078 1.9589 2.4595 2.1348 4.3703 3.7029 4.5309 2.0134 1.7354 1.9453 2.4475 3.6318 2.5498 3.8327 3.8117 3.9790 3.9757 2.7367 2.7493 3.8275 1.6048 1.5724 1.5568 2.1987 2.0792 2.1388 2.0556 2.2619 2.1396 1.8408 1.8865 3.1197 1.7326 1.9159 1.5370 1.3140 1.3221 1.0411 1.0188 1.2230 1.3296 2.5644 1.4713 1.8742 1.7346 1.8330 1.8802 2.0342 1.5313 1.7247 1.3129 1.4605 1.4734 1.4096 1.5588 1.5575 1.2555 1.0778 1.0860 1.0815 1.0717 1.0897 1.0880 1.0737 1.0901 8.2707 1.0648 1.0619 1.0612 1.0589 1.0596 1.0688 1.0375 1.0824 1.0781 1.0801 1.1029 1.1034 1.1031 1.1021 1.1023 1.1019 1.0960 1.0999 0.0038 0.0104 0.0389 0.0625 0.1006 0.1325 0.1234 0.2579 0.3134 0.4152 0.2011 0.1797 0.2250 0.3162 0.7186 0.5140 0.9178 0.9149 1.0961 1.3639 1.0455 1.0516 1.6508 0.7081 0.7089 0.7045 1.0911 1.0452 1.1625 1.1200 1.2693 1.2200 1.1439 1.2080 2.0135 1.1276 1.2605 1.0997 0.9414 0.9564 0.7556 0.7441 1.0020 1.0946 2.2329 1.3531 1.7652 1.6808 1.7903 1.8507 2.0376 1.5524 1.7566 1.3570 1.5479 1.5620 1.5082 1.6934 1.6930 1.3991 1.3273 1.3446 1.3435 1.3453 1.3726 1.3769 1.3593 1.4126 12.5859 5.5057 5.4960 5.4958 5.4870 5.4999 5.6168 5.4608 5.7107 5.7042 5.7579 5.9275 5.9345 5.9513 5.9609 5.9723 6.0404 6.0950 6.3136 3.1131 1.1114 0.0608 3.1761 0.0109 1.6583 0.0141 1.9029 0.1205 0.0273 0.4922 0.0135 0.5108 1.2936 12.8341 0.1183 0.0203 0.3797 0.2249 0.5523 2.2412 2.5592 1.8233 0.2039 0.0623 0.0642 5.7951 0.0283 3.2719 1.4906 8.3091 6.4092 3.1210 0.4784 6.1682 0.0441 0.8014 1.7505 2.0783 2.5524 0.4614 0.1526 0.2153 13.8985 90.1574 0.1557 9.0316 0.0494 0.3630 0.0028 0.3282 0.3703 0.2991 0.0004 2.3095 2.6489 2.4561 0.3837 2.6864 65.0292 22.3740 1.9224 0.1716 33.4982 14.8029 25.2809 5.4195 0.5682 125.9713 12.0960 28.2323 27.3849 2.3681 51.1094 40.5177 5.0754 155.0534 140.6085 31.7740 1.3555 2.1463 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