Gaussian 09 GINC-KIMIK2027 CBGUSER 000278270 EM64L-G09RevD.01 25-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 342.23969999999974 0 1 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32616.inp" -scrdir="/scratch/" chk=000278270.chk nprocshared=4 mem=7GB #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 000278270 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 6 36 13 19 14 19 21 11 21 37 7 8 28 9 29 30 10 12 11 15 13 31 17 16 32 14 16 18 33 34 20 35 20 38 39 40 41 22 23 24 25 42 26 43 27 44 27 45 46 1.4452 0.9758 1.3885 1.466 1.3884 1.4657 1.215 1.4312 1.4112 1.0279 1.5456 1.5127 1.1142 1.5009 1.1089 1.1129 1.4207 1.3938 1.4197 1.4018 1.3743 1.0874 1.4073 1.4147 1.0945 1.429 1.3758 1.3959 1.0896 1.086 1.3937 1.097 1.3978 1.0875 1.0989 1.0977 1.09 1.5006 1.4017 1.4007 1.3978 1.0921 1.3977 1.0899 1.3988 1.0889 1.3992 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 13 14 11 11 21 1 1 1 7 7 8 6 6 6 9 9 29 6 6 10 7 7 11 8 8 13 5 5 9 8 8 16 2 2 10 3 3 13 9 9 18 12 12 14 11 11 20 15 15 20 2 2 2 3 3 39 17 17 18 4 4 5 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 36 19 19 21 37 37 7 8 28 8 28 28 9 29 30 29 30 30 10 12 12 11 15 15 13 31 31 9 17 17 16 32 32 10 14 14 13 16 16 18 33 33 14 34 34 20 35 35 20 38 38 3 39 40 39 40 40 18 41 41 5 22 22 23 24 24 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 110.347 106.0319 106.053 126.383 115.6817 117.9049 108.0479 105.2493 108.2459 112.1707 111.3596 111.4481 112.1049 110.7625 108.5933 111.7502 110.309 102.8972 118.1258 120.0806 121.7923 122.8295 118.4853 118.6837 115.8587 121.9978 122.1426 118.9325 121.2114 119.8553 122.0198 119.0031 118.9683 127.8271 109.8945 122.2783 109.8824 128.1027 122.0148 121.2661 119.4115 119.3214 116.0307 121.5497 122.4191 120.1644 120.1467 119.6885 119.6267 120.14 120.2329 108.1265 107.7751 107.8162 107.7957 107.8697 117.1646 120.3994 119.5154 120.0853 123.1662 123.4342 113.3942 118.1745 121.3626 120.4214 119.6625 119.8786 120.4574 119.6206 120.4345 119.9393 120.0421 119.8074 120.1436 120.1016 119.9005 119.9976 120.1477 120.0077 119.8436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 19 19 13 13 13 19 19 14 14 14 21 21 37 37 11 11 37 37 1 1 1 8 8 8 28 28 28 1 1 7 7 28 28 6 6 29 29 30 30 6 6 12 12 6 6 10 10 7 7 15 15 7 7 11 11 8 8 31 31 5 5 9 9 8 8 32 32 2 2 10 10 3 3 13 13 9 9 33 33 11 11 35 35 15 15 38 38 4 4 5 5 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 13 13 19 19 19 14 14 19 19 19 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 8 28 10 14 3 39 40 13 16 2 39 40 9 17 9 17 4 22 4 22 9 29 30 9 29 30 9 29 30 10 12 10 12 10 12 11 15 11 15 11 15 13 31 13 31 16 32 16 32 5 17 5 17 18 33 18 33 2 14 2 14 20 35 20 35 14 34 14 34 3 16 3 16 12 34 12 34 20 38 20 38 18 41 18 41 17 41 17 41 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46 78.7128 -161.2733 -42.0023 179.168 -0.7882 1.0934 -115.1798 117.475 0.5102 -179.5888 -0.987 115.2728 -117.3339 -174.4472 5.8754 7.6123 -172.0651 -0.5204 -179.7062 177.3793 -1.8065 -137.7481 96.6803 -15.6154 106.6893 -18.8822 -131.1779 -18.9963 -144.5679 103.1365 149.5899 -30.8237 -93.1619 86.4246 32.4754 -147.9381 -92.5624 87.8832 32.4665 -147.0879 146.2882 -33.2662 178.7983 -1.549 -0.7807 178.872 -178.9914 2.1021 0.5795 -178.327 1.5179 -178.8002 -178.9286 0.7533 179.2087 -0.4432 -0.3645 179.9836 -179.6021 0.3492 0.7458 -179.3029 179.0889 -1.1263 -0.5856 179.1992 0.0966 -179.6477 179.0035 -0.7408 0.181 -179.7272 -179.7781 0.3137 179.5785 -0.6796 -0.5313 179.2106 -0.2002 -179.942 179.452 -0.2897 0.0138 -179.9862 -179.7719 0.2281 0.3802 -179.6198 -179.8783 0.1217 -51.9986 125.668 127.1847 -55.1488 178.341 -1.2104 0.6515 -178.8998 -178.3512 0.7878 -0.7365 178.4025 -0.1319 -179.1767 179.4169 0.372 0.3026 -179.8966 -178.8407 0.96 -0.2986 -179.926 178.743 -0.8843 0.2129 179.8408 -179.5877 0.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17560 LenP2D= 54993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.68D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00365 0.00539 0.00804 0.01033 0.01066 0.01110 0.01419 0.01482 0.01576 0.01694 0.01746 0.01820 0.01910 0.01968 0.02015 0.02037 0.02074 0.02080 0.02090 0.02099 0.02101 0.02104 0.02106 0.02107 0.02112 0.02113 0.02115 0.02136 0.02138 0.02151 0.02166 0.02210 0.02236 0.02637 0.03459 0.04926 0.05295 0.05414 0.05958 0.07455 0.07767 0.08294 0.09660 0.09890 0.11508 0.11752 0.13532 0.15466 0.15798 0.15975 0.15993 0.15997 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16011 0.16067 0.16344 0.18376 0.21659 0.21987 0.22000 0.22002 0.22315 0.22437 0.22898 0.23269 0.23482 0.23826 0.24093 0.24593 0.24670 0.24749 0.24859 0.24944 0.26587 0.27671 0.29013 0.31450 0.32132 0.32212 0.32319 0.32857 0.33378 0.33676 0.33726 0.33896 0.34156 0.34374 0.34580 0.34806 0.34833 0.34850 0.34887 0.34905 0.34938 0.35101 0.35122 0.35266 0.35358 0.35789 0.38296 0.39899 0.40489 0.40806 0.41393 0.41627 0.41817 0.42463 0.43239 0.43428 0.44699 0.44851 0.45045 0.45393 0.45517 0.45761 0.45844 0.45904 0.46112 0.46495 0.48202 0.48884 0.51505 0.52164 0.56666 0.75911 0.89550 RFO step: Lambda=-1.26328140D-07. 1 2 3 0.00109881 0.00000127 0.00000000 0.00000100 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.78606 1.87244 2.67814 2.81090 2.67960 2.81127 2.40227 2.69246 2.64172 1.93444 2.96255 2.87416 2.09963 2.87885 2.09228 2.09563 2.69353 2.67901 2.70836 2.67595 2.63588 2.06632 2.68807 2.68799 2.06656 2.66929 2.63822 2.66659 2.07446 2.06484 2.66278 2.06183 2.66947 2.06946 2.09096 2.07943 2.07037 2.85212 2.68068 2.68312 2.66399 2.06894 2.66848 2.07257 2.67493 2.07008 2.67218 2.07030 2.07053 1.90246 1.83100 1.83001 2.24494 2.01714 2.01478 1.90558 1.86947 1.92375 1.97411 1.88204 1.90909 2.00333 1.88009 1.87030 1.96581 1.88496 1.85114 2.08024 2.09754 2.10446 2.15117 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0.00002 -0.00002 0.00015 0.00011 0.00047 0.00048 0.00039 0.00040 0.00037 0.00038 0.00018 -0.00014 0.00022 -0.00010 -0.00002 0.00016 -0.00006 0.00012 0.00009 0.00008 0.00008 0.00007 -0.00012 0.00000 -0.00011 0.00001 -0.00064 -0.00021 -0.00033 0.00011 0.00005 0.00021 0.00005 0.00021 -0.00010 0.00017 -0.00029 -0.00001 -0.00002 0.00041 -0.00039 0.00004 0.00063 0.00036 0.00011 -0.00016 0.00001 0.00003 -0.00010 -0.00009 -0.00015 -0.00004 -0.00032 -0.00020 0.00012 0.00000 0.00011 -0.00001 0.00002 0.00007 0.00019 0.00024 -0.00009 -0.00009 -0.00015 -0.00014 0.00001 -0.00011 0.00006 -0.00006 0.00009 0.00011 0.00008 0.00010 0.00009 -0.00006 0.00021 0.00005 0.00006 0.00005 0.00004 0.00003 -0.00015 -0.00014 0.00000 0.00001 -0.00006 -0.00002 0.00024 -0.00006 0.00016 -0.00008 -0.00001 -0.00006 -0.00006 -0.00009 -0.00007 0.00004 0.00000 -0.00005 0.00007 0.00002 0.00008 -0.00011 0.00000 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00008 -0.00010 0.00000 0.00011 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00040 -0.00038 0.00018 -0.00008 -0.00001 -0.00026 0.00008 -0.00007 -0.00007 0.00033 -0.00002 0.00045 -0.00038 0.00001 0.00011 0.00001 -0.00025 -0.00021 0.00020 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00006 0.00004 0.00008 -0.00012 0.00001 -0.00009 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00012 -0.00004 0.00005 -0.00005 0.00005 0.00010 0.00004 -0.00002 -0.00002 -0.00003 -0.00012 0.00016 -0.00010 0.00014 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00019 -0.00022 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00022 -0.00023 -0.00147 -0.00221 0.00358 0.00373 0.00360 0.00224 0.00141 -0.00359 -0.00373 -0.00360 -0.00080 -0.00076 -0.00168 -0.00165 0.00002 -0.00014 0.00090 0.00074 -0.00063 -0.00080 -0.00033 -0.00051 -0.00068 -0.00021 -0.00067 -0.00084 -0.00037 0.00111 0.00126 0.00079 0.00095 0.00115 0.00130 0.00020 0.00042 0.00013 0.00036 -0.00010 0.00012 0.00028 -0.00003 0.00012 -0.00018 -0.00018 -0.00025 -0.00003 -0.00011 0.00054 0.00051 0.00032 0.00029 -0.00034 -0.00028 -0.00013 -0.00007 -0.00096 -0.00014 -0.00066 0.00016 -0.00026 -0.00004 -0.00022 0.00000 -0.00005 0.00016 0.00003 0.00023 -0.00001 0.00075 -0.00071 0.00006 0.00095 0.00075 0.00004 -0.00017 -0.00010 -0.00011 -0.00016 -0.00017 -0.00001 0.00002 -0.00024 -0.00020 0.00017 0.00013 0.00018 0.00014 0.00092 0.00079 0.00107 0.00094 -0.00026 -0.00017 -0.00014 -0.00005 0.00019 0.00021 0.00006 0.00008 0.00008 0.00013 -0.00001 0.00004 0.00008 -0.00002 0.00005 -0.00006 0.00006 0.00003 0.00001 -0.00002 -0.00014 -0.00011 -0.00004 -0.00001 2.78601 1.87242 2.67838 2.81083 2.67976 2.81119 2.40226 2.69240 2.64166 1.93435 2.96247 2.87420 2.09963 2.87880 2.09235 2.09565 2.69361 2.67891 2.70836 2.67593 2.63583 2.06633 2.68811 2.68799 2.06656 2.66936 2.63818 2.66659 2.07444 2.06484 2.66278 2.06182 2.66945 2.06945 2.09104 2.07933 2.07038 2.85223 2.68067 2.68312 2.66398 2.06893 2.66850 2.07258 2.67494 2.07008 2.67216 2.07030 2.07053 1.90243 1.83060 1.82963 2.24512 2.01706 2.01476 1.90532 1.86955 1.92368 1.97404 1.88237 1.90907 2.00378 1.87971 1.87031 1.96592 1.88497 1.85089 2.08002 2.09774 2.10448 2.15114 2.06637 2.06559 2.04409 2.12352 2.11554 2.07000 2.12135 2.09183 2.12180 2.06918 2.09140 2.22573 1.92520 2.13157 1.92600 2.23260 2.12366 2.12889 2.06751 2.08660 2.04051 2.12326 2.11941 2.09825 2.07160 2.11334 2.07635 2.10061 2.10614 1.87439 1.90172 1.90240 1.90290 1.90273 1.97700 2.10522 2.07944 2.09852 2.16442 2.11323 2.00550 2.04743 2.15510 2.07996 2.10259 2.06209 2.11846 2.10015 2.10648 2.07574 2.09633 2.09236 2.09450 2.09691 2.09084 2.09536 2.09014 2.09731 2.09566 0.98089 3.12418 -1.08359 3.02121 -0.16002 0.25345 -1.80537 2.31244 0.15721 -3.03058 -0.25226 1.80580 -2.31104 -2.97364 0.16668 0.29445 -2.84841 -0.08036 3.07084 2.93487 -0.19712 -3.09711 0.98095 -1.00382 1.10656 -1.09856 -3.08334 -1.00694 3.07112 1.08635 2.59208 -0.59572 -1.59107 1.50431 0.50725 -2.68055 -1.65548 1.49985 0.50448 -2.62337 2.54256 -0.58529 3.07375 -0.05783 -0.02145 3.13015 -3.08393 0.10089 0.01080 -3.08757 0.03300 -3.10734 -3.12233 0.02051 3.12274 0.00168 -0.00579 -3.12685 3.11042 0.01273 -0.04113 -3.13883 3.12405 -0.02004 -0.01883 3.12026 0.00925 -3.13688 3.10707 -0.03906 0.00178 -3.09698 3.10626 0.00749 -3.10899 0.03712 -0.01831 3.12781 -0.01080 -3.13898 3.11004 -0.01814 0.00195 -3.13827 -3.13708 0.00589 0.01276 -3.13022 3.14090 -0.00208 -0.40933 2.69171 2.72296 -0.45918 3.12855 -0.00280 0.02570 -3.10566 -3.11963 -0.02188 -0.01931 3.07845 -0.01248 3.13265 3.11854 -0.01952 -0.00028 3.12816 -3.09880 0.02964 -0.00738 -3.13605 3.13067 0.00200 0.01372 -3.14078 -3.11468 0.01400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.007693 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799734e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 6 36 13 19 14 19 21 11 21 37 7 8 28 9 29 30 10 12 11 15 13 31 17 16 32 14 16 18 33 34 20 35 20 38 39 40 41 22 23 24 25 42 26 43 27 44 27 45 46 1.4743 0.9909 1.4172 1.4875 1.418 1.4877 1.2712 1.4248 1.3979 1.0237 1.5677 1.5209 1.1111 1.5234 1.1072 1.109 1.4254 1.4177 1.4332 1.416 1.3948 1.0935 1.4225 1.4224 1.0936 1.4125 1.3961 1.4111 1.0978 1.0927 1.4091 1.0911 1.4126 1.0951 1.1065 1.1004 1.0956 1.5093 1.4186 1.4198 1.4097 1.0948 1.4121 1.0968 1.4155 1.0954 1.4141 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 13 14 11 11 21 1 1 1 7 7 8 6 6 6 9 9 29 6 6 10 7 7 11 8 8 13 5 5 9 8 8 16 2 2 10 3 3 13 9 9 18 12 12 14 11 11 20 15 15 20 2 2 2 3 3 39 17 17 18 4 4 5 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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119.1751 120.4684 118.1503 121.3787 120.328 120.6816 118.9436 120.1095 119.8834 120.0067 120.1444 119.7973 120.0541 119.7574 120.1665 120.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 36 36 19 19 13 13 13 19 19 14 14 14 21 21 37 37 11 11 37 37 1 1 1 8 8 8 28 28 28 1 1 7 7 28 28 6 6 29 29 30 30 6 6 12 12 6 6 10 10 7 7 15 15 7 7 11 11 8 8 31 31 5 5 9 9 8 8 32 32 2 2 10 10 3 3 13 13 9 9 33 33 11 11 35 35 15 15 38 38 4 4 5 5 21 21 24 24 21 21 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 13 13 19 19 19 14 14 19 19 19 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 8 28 10 14 3 39 40 13 16 2 39 40 9 17 9 17 4 22 4 22 9 29 30 9 29 30 9 29 30 10 12 10 12 10 12 11 15 11 15 11 15 13 31 13 31 16 32 16 32 5 17 5 17 18 33 18 33 2 14 2 14 20 35 20 35 14 34 14 34 3 16 3 16 12 34 12 34 20 38 20 38 18 41 18 41 17 41 17 41 23 24 23 24 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 56.2023 179.0147 -62.0723 173.1869 -9.0415 14.3166 -103.654 132.2866 8.8796 -173.72 -14.2482 103.6785 -132.2062 -170.3314 9.5937 16.9673 -163.1076 -4.6054 175.9538 168.1041 -11.3367 -177.4154 56.2499 -57.4958 63.4304 -62.9044 -176.65 -57.6549 176.0103 62.2647 148.452 -34.2044 -91.2071 86.1365 28.9974 -153.659 -94.8636 85.911 28.8972 -150.3282 145.6837 -33.5417 176.0969 -3.3121 -1.2359 179.3551 -176.6862 5.7952 0.6202 -176.8984 1.8597 -178.0667 -178.9146 1.159 178.9393 0.1124 -0.3247 -179.1516 178.2692 0.7371 -2.3189 -179.851 179.0097 -1.1463 -1.0662 178.7779 0.5327 -179.7392 178.0205 -2.2515 0.1031 -177.4871 178.0161 0.4259 -178.1869 2.0844 -1.051 179.2203 -0.613 -179.8443 178.2014 -1.0298 0.1124 -179.811 -179.7279 0.3488 0.7215 -179.356 179.9502 -0.1273 -23.5057 154.1784 155.953 -26.3629 179.2677 -0.1504 1.4801 -177.938 -178.7527 -1.2659 -1.1093 176.3774 -0.7193 179.4803 178.6797 -1.1207 -0.0209 179.2316 -177.5509 1.7015 -0.4262 -179.6844 179.3738 0.1157 0.7944 -179.9468 -178.4561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.989630 0.000000 6.228117 2.373702 0.000000 7.228806 5.361078 6.883205 0.000000 4.957174 4.524024 5.732579 2.311681 0.000000 1.445155 4.991137 5.640703 5.836337 3.608805 0.000000 2.421029 5.721417 6.372057 5.164259 2.925978 1.545606 0.000000 2.350892 3.706506 4.129555 5.654005 3.524911 1.512698 2.538059 0.000000 3.632404 5.997052 7.111208 4.330053 2.455543 2.527351 1.500902 3.493427 0.000000 3.618464 2.481419 3.610106 4.964663 3.216161 2.516473 3.386027 1.420652 3.837593 0.000000 4.741725 5.502450 6.858671 2.927981 1.431152 3.429520 2.564904 3.914651 1.419712 3.798045 0.000000 2.688075 4.126789 3.705246 6.557231 4.445664 2.518799 3.331282 1.393773 4.563432 2.459109 5.022548 0.000000 4.667890 1.388510 2.306333 5.348288 3.940713 3.752144 4.553032 2.368593 5.070683 1.374348 4.840629 2.754917 0.000000 4.851893 2.306625 1.388361 6.312371 4.796549 4.270501 5.047303 2.758023 5.874915 2.455328 5.791218 2.366985 1.429033 0.000000 4.125623 7.162445 8.380465 5.270257 3.730515 3.317627 2.494897 4.569316 1.401767 4.950971 2.427124 5.660139 6.262855 7.115460 0.000000 4.072495 3.610189 2.485519 6.888293 5.049387 3.835854 4.587715 2.456608 5.703420 2.892363 5.906380 1.414707 2.453489 1.375818 6.897150 0.000000 5.946097 6.340929 7.957951 2.791746 2.473022 4.652667 3.842676 5.203517 2.446443 4.899391 1.407251 6.381240 5.900280 6.982058 2.793131 7.226395 0.000000 5.460672 7.816194 9.291725 5.197180 4.239147 4.564317 3.793301 5.704137 2.438156 5.830437 2.808179 6.885557 7.104707 8.104637 1.395896 8.046960 2.422367 0.000000 6.846873 1.465958 1.465749 6.349431 5.595378 6.022321 6.739623 4.587760 7.192691 3.629308 6.718749 4.585701 2.280634 2.280663 8.426929 3.631779 7.623274 9.154924 0.000000 6.240661 7.449196 9.099525 4.119337 3.744010 5.110224 4.314401 5.965318 2.814474 5.804667 2.427734 7.189245 6.943651 8.041815 2.414832 8.185321 1.393726 1.397782 8.791542 0.000000 6.289343 4.531165 5.840504 1.215019 1.411215 4.931959 4.324726 4.598612 3.791731 3.991970 2.536883 5.403300 4.338852 5.198091 4.960072 5.706125 3.000643 5.211333 5.474046 4.393205 0.000000 6.675766 3.963639 4.871124 2.395221 2.434103 5.425444 5.003914 4.695103 4.865361 4.041927 3.815003 5.179289 3.916199 4.492508 6.164222 5.117958 4.478913 6.592182 4.555538 5.866268 1.500567 0.000000 7.558749 3.538224 4.637451 3.005231 3.542871 6.291910 6.120927 5.381169 5.949848 4.437146 4.847265 5.856224 3.981884 4.613390 7.207133 5.543522 5.342793 7.544769 3.967407 6.719421 2.490508 1.401687 0.000000 6.590019 4.545000 4.765826 3.503881 3.020118 5.534004 5.001888 4.745078 5.191211 4.445549 4.399500 4.879342 4.236245 4.382361 6.549697 4.728777 5.283437 7.169409 4.843753 6.619417 2.530115 1.400700 2.432074 0.000000 8.269828 3.761421 4.253876 4.345702 4.725715 7.126803 7.054626 6.015953 7.095214 5.131739 6.099549 6.210490 4.340820 4.608368 8.410251 5.589869 6.699758 8.849517 3.645632 8.080927 3.779932 2.420286 1.397791 2.802733 0.000000 7.395902 4.716535 4.390956 4.703173 4.347796 6.467922 6.110758 5.454277 6.473148 5.137173 5.750379 5.300209 4.572609 4.375561 7.854953 4.783403 6.652146 8.532015 4.579604 7.997708 3.805487 2.418836 2.801319 1.397696 2.424953 0.000000 8.193610 4.356486 4.117559 5.041997 5.049081 7.202829 7.048533 6.046119 7.319126 5.445406 6.478534 5.953049 4.619242 4.487612 8.693929 5.224309 7.260970 9.285676 3.984539 8.642113 4.291601 2.791770 2.422430 2.423436 1.398798 1.399217 0.000000 2.082817 5.085912 6.113430 5.882656 3.857368 1.114176 2.210140 2.182249 2.571580 2.675834 3.421614 3.392257 4.018531 4.803609 3.053090 4.597426 4.410324 4.124745 6.277862 4.696217 5.135528 5.805100 6.549178 6.153527 7.491274 7.147474 7.757410 0.000000 2.998303 5.482326 5.875968 4.868534 2.621708 2.198599 1.108937 2.566454 2.171630 3.396018 2.757024 3.043335 4.316526 4.619056 3.371635 4.122555 4.128174 4.558192 6.339812 4.853175 3.895657 4.338916 5.541462 4.101696 6.362874 5.160350 6.199147 3.066284 0.000000 2.392242 6.751600 7.212632 6.087308 3.915336 2.173541 1.112879 3.335860 2.156545 4.380378 3.412148 3.866266 5.522576 5.863704 2.643594 5.197847 4.556263 4.011617 7.706972 4.788726 5.293784 5.970666 7.148851 5.822151 8.043509 6.893680 7.929900 2.829415 1.737571 0.000000 4.011927 2.809985 4.464718 4.529677 3.009187 2.741247 3.497936 2.199535 3.524135 1.087430 3.337027 3.449310 2.159068 3.450964 4.496928 3.979731 4.220190 5.178830 4.181851 5.057761 3.756811 4.130373 4.466996 4.819434 5.376475 5.670271 5.913544 2.494685 3.724275 4.540862 0.000000 2.340578 5.220669 4.629239 7.273529 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2.184756 6.346448 7.744472 8.818945 8.219188 10.134047 9.619393 10.495977 4.956279 5.562263 4.699579 4.873840 7.817680 2.506025 9.144853 4.355315 6.646544 5.864680 0.000000 7.558349 2.122862 2.123899 5.036221 5.182042 6.557891 7.003994 5.168554 6.514420 4.197587 5.662244 5.164701 2.922073 2.922901 7.301865 4.204395 5.763562 7.377179 1.106490 6.656110 4.943712 5.193681 5.048008 6.094983 5.811964 6.747038 6.618187 6.832919 7.058368 8.082989 4.674606 6.184045 8.103340 4.691972 5.449672 8.445246 5.271455 8.207782 0.000000 7.739378 2.118721 2.119129 6.737212 6.460654 6.899975 7.704429 5.470811 7.422675 4.449184 6.855681 5.462694 3.124232 3.123981 8.121830 4.451185 7.100201 8.321336 1.100387 7.837322 6.469498 6.616218 6.558796 7.270641 7.131535 7.797955 7.728951 7.037245 7.864624 8.732162 4.899954 6.483651 8.752822 4.908814 6.976677 8.659957 6.338589 9.062691 1.843129 0.000000 7.702934 6.449243 8.068382 4.642973 4.646933 6.299405 5.462838 6.403033 3.940931 5.808895 3.441962 7.413982 6.363366 7.372252 3.430396 7.882274 2.165529 2.180503 7.411498 1.095595 5.118065 6.626273 7.414184 7.477047 8.812429 8.867383 9.464589 6.137207 5.997202 5.863651 5.234235 8.063252 4.339662 8.792340 2.506101 7.890967 5.480458 2.523029 7.021416 8.256316 0.000000 8.072375 5.947610 5.089812 2.523403 3.977082 7.269492 6.833282 6.300447 6.391681 6.219799 5.105471 5.844934 5.620177 5.101028 7.545555 5.233833 5.285058 7.675610 5.429640 6.650760 2.654374 2.162502 1.094835 3.429725 2.189354 3.918950 3.449228 8.028681 6.281033 7.825733 6.879020 6.322092 8.517290 5.247455 4.563829 8.783079 4.346530 8.712523 4.706655 6.375520 7.051177 0.000000 4.663535 6.458570 5.783067 4.029947 2.680732 4.428408 3.833285 4.113928 4.332010 5.019703 3.904872 3.476679 5.274496 4.790988 5.726114 3.904930 5.080431 6.589250 6.626082 6.304235 2.829635 2.192722 3.448175 1.096756 3.921692 2.167003 3.435096 5.480678 2.828463 4.582980 5.781141 3.228869 6.303525 3.990581 5.212787 5.174094 2.118259 7.652446 6.581427 7.658868 7.214516 4.341100 0.000000 9.033339 7.434759 5.810274 4.916171 5.827358 8.585428 8.325499 7.538674 8.264129 7.720376 7.160943 6.646056 6.992898 6.019651 9.560991 5.813387 7.613976 9.909492 6.599069 9.013101 4.674724 3.445876 2.173964 3.921239 1.095437 3.440772 2.180501 9.493930 7.566686 9.288106 8.586860 6.871400 10.427829 5.333080 7.004718 9.790125 5.833272 10.981855 6.065340 7.376501 9.505936 2.525695 5.017019 0.000000 6.154489 7.831972 6.419121 5.811224 5.002925 6.333487 6.076059 5.811544 6.764060 6.766790 6.328770 4.681469 6.699248 5.746521 8.167031 4.641672 7.441872 9.059490 7.602478 8.727442 4.751601 3.447212 3.919965 2.175271 3.441333 1.095556 2.179796 7.435035 5.047592 6.751599 7.708782 4.186068 8.679146 4.099811 7.414749 6.717109 4.400423 10.126297 7.600897 8.500932 9.595203 5.014168 2.487468 4.347655 0.000000 8.236105 8.259367 6.432971 6.155558 6.207708 8.199857 8.020978 7.333864 8.406832 7.942384 7.631017 6.162014 7.449356 6.300156 9.808812 5.551186 8.466060 10.474366 7.595171 9.857386 5.442357 3.934841 3.441151 3.441906 2.182417 2.180090 1.095680 9.242657 7.084414 8.850588 8.927759 5.992303 10.489332 4.798876 8.132692 8.927297 5.849785 11.569052 7.389228 8.378595 10.560069 4.358515 4.336826 2.513940 2.511796 0.000000 0.2228057 0.1624693 0.1418372 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= 303 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17598 LenP2D= 55006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.05D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 299 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1203.37498562333 -1203.36701405168 0.007971571654 -1203.66742158739 -0.300407535716 -1203.67243314489 -0.005011557500 -1203.80160799126 -0.129174846366 -1203.80699093619 -0.005382944934 -1203.80828828322 -0.001297347030 -1203.80851092886 -0.000222645642 -1203.80852937751 -0.000018448648 -1203.80858459552 -0.000055218007 -1203.80859536459 -0.000010769068 -1203.80859181798 0.000003546605 -1203.80859604994 -0.000004231958 -1203.80859617239 -0.000000122452 -1203.80859617601 -0.000000003617 -1203.80859617597 0.000000000039 -1203.80859617604 -0.000000000070 -1203.80859617600 0.000000000036 -1203.80859618 18 1.199190191302e+03 -7.694922847775e+03 2.848329276516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -1.90385998e-01 -9.17997156e-01 -2.76401714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004002761 -0.021766587 -0.008571970 0.001447052 0.008035906 0.013886880 -0.015339406 -0.005228080 -0.004858694 0.016676620 0.063649690 0.033317973 0.003980237 -0.000061534 -0.003965241 -0.002283986 -0.008166872 0.000229751 0.001856821 0.007837130 -0.012051263 0.011161322 0.005580592 0.013027266 -0.001223364 0.002323242 -0.005998009 0.006159559 -0.001376194 -0.002146178 -0.012767522 0.000274478 -0.002556337 -0.001083640 -0.007837338 -0.014798467 -0.011432840 -0.009450898 -0.013721761 0.012600509 0.009909303 0.011840157 0.002602323 -0.002978472 -0.000254842 0.003284262 -0.003954775 -0.006279239 -0.005863838 0.015516531 0.008113400 0.012081314 -0.000530474 0.002991099 -0.006312967 0.002383068 0.003693814 0.005828136 0.004904092 0.003735688 -0.012313778 -0.063701309 -0.031308650 0.010327225 0.000969676 0.004284896 0.000113357 0.004857036 0.008514413 0.004542246 -0.003908686 -0.005746410 -0.004961125 0.002096075 0.008093900 -0.003585216 -0.002839090 -0.009861485 -0.011243386 -0.002085191 -0.003971077 -0.003948556 0.006576406 -0.001768243 -0.000966378 -0.002157694 0.002223596 0.000279641 0.000706512 0.006601269 0.002055707 0.001620355 0.002893679 0.000738194 0.000199975 0.001807972 0.001779752 -0.004042890 -0.002979411 -0.003106092 -0.001868739 -0.002442439 0.001579832 -0.005085526 -0.002612952 0.011875805 -0.001810079 0.000001779 -0.001759918 0.005512988 0.003661233 0.005527358 -0.000388216 0.000610008 -0.005345481 0.000982413 0.004186130 -0.006245890 0.002721544 0.003538172 0.001419963 0.002895054 0.001747109 0.001357477 0.000628064 0.001195708 0.003201712 -0.000302092 -0.002876316 -0.003444662 0.000710179 0.003464748 -0.001288671 -0.000818846 -0.003861747 -0.003956946 -0.000530726 -0.001029909 0.063701309 0.010673484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.83077892435 -1203.83081510563 -0.000036181286 -1203.83081478731 0.000000318321 -1203.83081535734 -0.000000570029 -1203.83081541175 -0.000000054409 -1203.83081543221 -0.000000020457 -1203.83081543341 -0.000000001201 -1203.83081543344 -0.000000000033 -1203.83081543348 -0.000000000044 -1203.83081543 9 1.197971784116e+03 -7.655200646847e+03 2.829246160751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812199 -18.812076 -18.772896 -18.737407 -14.040234 -10.018198 -10.007561 -9.972994 -9.972092 -9.971323 -9.955274 -9.926626 -9.922991 -9.922591 -9.922073 -9.920781 -9.918834 -9.918360 -9.918336 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85943 0.94477 0.92917 1.12702 1.25913 1.04716 0.37562 0.48086 0.29907 1.13242 0.85924 0.95454 0.91118 1.04265 1.31548 1.04617 0.25500 0.45882 0.28898 1.13242 0.85924 0.95451 0.91099 1.12712 1.32354 0.95334 0.36382 0.46539 0.17051 1.13251 0.85919 0.97114 0.86801 1.27065 1.06720 1.04113 0.43746 0.30269 0.31482 1.15912 0.83108 0.81939 0.77150 0.98677 1.02946 1.10676 0.16265 0.21580 0.39887 1.17447 0.81395 0.74122 0.62597 0.92074 0.83323 0.78243 0.17974 0.09244 0.06906 1.17428 0.81405 0.72173 0.70545 0.92437 0.86246 0.88382 0.28264 0.11154 0.18579 1.17436 0.81398 0.75176 0.40589 0.90143 0.79131 0.90456 -0.22501 0.23427 -0.25400 1.17434 0.81391 0.74742 0.40833 0.90355 0.84773 0.84517 -0.10416 0.02177 -0.00532 1.17430 0.81403 0.74364 0.57017 0.92742 0.80135 0.91385 0.20361 0.23909 0.14705 1.17438 0.81392 0.76110 0.36884 0.80878 0.89073 0.87087 -0.05529 0.03929 0.02239 1.17435 0.81405 0.74571 0.56825 0.89682 0.77415 0.95057 0.01087 0.24641 0.22797 1.17438 0.81392 0.77213 0.31815 0.96747 0.84911 0.74632 -0.04966 0.21013 -0.00858 1.17439 0.81394 0.77177 0.33153 0.80361 0.85006 0.90832 0.04530 0.20816 -0.07271 1.17438 0.81402 0.75098 0.55896 0.90165 0.85527 0.85817 0.09138 0.22636 0.16175 1.17433 0.81411 0.74740 0.54089 0.94677 0.79059 0.89484 0.13668 0.24055 0.02657 1.17435 0.81401 0.75216 0.56148 0.92374 0.86988 0.83175 0.06881 0.20333 0.15724 1.17439 0.81415 0.75267 0.52903 0.91874 0.84489 0.84818 0.15776 0.10169 0.12133 1.17462 0.81398 0.77721 0.62189 0.68320 1.00439 0.80440 0.05923 0.19902 0.06795 1.17441 0.81410 0.75399 0.55067 0.89922 0.85079 0.85489 0.01709 0.13892 0.18343 1.17451 0.81396 0.78770 0.26267 0.87349 0.80553 0.81251 0.12867 0.10493 0.11988 1.17436 0.81388 0.75315 0.47811 0.89699 0.82195 0.88449 -0.07582 0.11881 -0.11947 1.17440 0.81401 0.75533 0.56382 0.90533 0.78866 0.91093 0.03174 0.20107 0.20696 1.17439 0.81399 0.75269 0.55506 0.92825 0.79494 0.88758 0.15499 0.20240 0.07178 1.17442 0.81414 0.75577 0.52919 0.92848 0.79656 0.88003 0.10864 0.20084 0.03370 1.17441 0.81413 0.75511 0.52286 0.90362 0.79854 0.90368 -0.02540 0.22183 0.17634 1.17444 0.81415 0.75819 0.52876 0.92688 0.78601 0.88334 0.11895 0.17293 0.06768 0.51716 0.25421 0.51263 0.25905 0.51285 0.26289 0.51010 0.21778 0.51138 0.20359 0.51701 0.25489 0.51029 0.23851 0.50479 0.18442 0.48936 0.16947 0.49174 0.16997 0.51592 0.25692 0.51369 0.24967 0.51466 0.24444 0.51567 0.25553 0.51054 0.21777 0.51677 0.26414 0.51542 0.25289 0.51572 0.25206 0.51541 0.25191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.454613 -0.264483 -0.260899 -0.264802 -0.481398 -0.233251 -0.666148 0.501460 0.347257 -0.534514 0.304970 -0.409135 0.206623 0.165641 -0.392927 -0.312736 -0.356751 -0.262842 -0.205878 -0.237514 0.116151 0.253555 -0.352254 -0.336079 -0.221765 -0.245123 -0.231326 0.228628 0.228321 0.224261 0.272114 0.285032 0.228097 0.251205 0.310790 0.341165 0.338287 0.227160 0.236645 0.240903 0.228809 0.271687 0.219086 0.231691 0.232216 0.232684 0.00000 1.83941461e-01 -7.40719124e-01 -7.10601252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4675 -1.8827 -1.8062 2.6506 -132.7136 -175.0063 -141.3865 -10.9948 -3.7286 2.3866 16.9885 -25.3041 8.3156 -10.9948 -3.7286 2.3866 5.6306 1.9565 -3.6522 4.6628 2.3755 -16.0036 -28.8517 -5.1408 9.0700 28.9486 -5313.1488 -3884.7183 -2441.0173 -28.2831 -102.9908 221.5793 251.7731 -393.6651 278.2547 -1443.7922 -1183.0320 -1036.4888 179.2792 -134.6978 114.6035 0 -1203.8308154 6.564E-9 2.248E-5 12.6305446,-18.8130017,6.1824572,-8.1743389,-2.7721208,1.7743878 C01 [X(C22H19N1O4)] 0.1839415 -0.7407191 -0.7106013 @ 0.000012447 0.000007074 -0.000046569 -0.000031058 -0.000027762 0.000067495 -0.000033235 -0.000026263 0.000043407 -0.000013555 -0.000006307 -0.000017476 0.000042565 -0.000002688 0.000048775 0.000027156 -0.000004521 0.000026842 0.000026500 0.000021243 0.000107274 -0.000058782 0.000016084 -0.000069510 -0.000004761 -0.000015380 -0.000023224 0.000011699 0.000013003 0.000028186 -0.000052607 -0.000007588 -0.000037499 0.000040245 -0.000007471 0.000024687 0.000031707 0.000016927 -0.000064073 0.000024110 0.000022807 -0.000045820 -0.000002503 0.000000854 -0.000001689 -0.000012564 -0.000001105 0.000017909 0.000019626 0.000031568 0.000001775 0.000008058 0.000007645 0.000003101 0.000014859 -0.000007126 -0.000015083 -0.000003946 -0.000009441 -0.000003103 0.000000897 -0.000039958 0.000035457 -0.000025427 0.000014879 -0.000003948 0.000018719 0.000003073 -0.000002135 0.000000050 0.000006855 0.000030469 -0.000002102 -0.000002804 0.000000802 -0.000003544 -0.000006866 -0.000014449 -0.000004118 -0.000001082 -0.000000293 -0.000014547 -0.000010429 -0.000013044 -0.000017039 -0.000010350 -0.000029881 -0.000008494 0.000006784 -0.000019728 0.000002601 -0.000000229 -0.000002621 -0.000000375 0.000001812 -0.000002294 -0.000001614 0.000004604 0.000001591 0.000004159 0.000003074 -0.000003844 -0.000000529 -0.000009726 0.000010548 0.000003026 -0.000002740 0.000004680 0.000015882 0.000029487 -0.000016195 -0.000002969 -0.000000643 0.000005778 0.000002885 0.000002896 -0.000007300 0.000002971 0.000001644 -0.000003917 0.000000850 0.000004261 -0.000001339 -0.000004558 -0.000008688 0.000001340 -0.000012996 -0.000005195 -0.000022329 -0.000001340 -0.000002443 0.000002077 0.000001839 -0.000001095 0.000003764 -0.000000190 0.000001328 0.000001406 342.23969999999974 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278270 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.23969999999974 0 1 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1251.inp" -scrdir="/scratch/" chk=000278270-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278270 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000067 0.109033 0.025419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.223860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.1519482497 308 724 308 95 95 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.104921 0.000000 6.372171 2.397762 0.000000 7.086811 5.559435 5.688471 0.000000 4.748728 4.853014 5.131956 2.357640 0.000000 1.474320 5.058724 5.717751 6.017925 3.714341 0.000000 2.479950 5.791676 6.454333 5.245077 2.951064 1.567713 0.000000 2.409667 3.765445 4.199329 5.420209 3.328826 1.520939 2.577321 0.000000 3.865208 5.413098 6.442805 4.409268 2.457510 2.603985 1.523424 3.161816 0.000000 3.680240 2.522300 3.648474 5.261448 3.560342 2.541530 3.423405 1.425352 3.405447 0.000000 4.809942 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1.411096 7.171735 2.451248 0.000000 6.993270 1.487462 1.487660 5.678284 5.373129 6.090437 6.768909 4.651466 6.457881 3.669791 5.821608 4.644516 2.303415 2.303305 7.237856 3.672875 6.110321 7.465773 0.000000 6.622765 5.920691 7.446551 4.232943 3.767094 5.234869 4.367338 5.409209 2.845385 4.945531 2.454949 6.432632 5.631915 6.613790 2.432580 7.005488 1.409085 1.412621 6.939143 0.000000 5.972247 5.202174 5.115235 1.271228 1.397940 5.027327 4.322054 4.418137 3.793035 4.512935 2.543795 4.364775 4.498928 4.440794 4.982011 4.399034 3.049985 5.268389 5.373358 4.455915 0.000000 6.158787 5.693174 4.935431 2.423882 2.451254 5.513155 4.989840 4.757107 4.867870 5.091134 3.833490 4.233932 4.882940 4.371125 6.187072 4.034842 4.538214 6.653524 5.559924 5.937066 1.509274 0.000000 7.416528 6.053155 4.975845 2.861879 3.697436 6.773513 6.360668 5.842494 6.152103 5.995426 5.001840 5.212534 5.488506 4.809793 7.419373 4.660705 5.463830 7.744668 5.584949 6.869351 2.501024 1.418557 0.000000 5.502786 6.315079 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3.416859 4.029798 4.821600 3.134144 4.616182 4.955090 4.350679 6.317298 5.123908 5.752132 6.406485 7.634333 6.207635 8.521250 7.275999 8.364355 0.000000 2.669724 6.107982 6.374370 4.924335 2.641661 2.177217 1.107185 2.825509 2.201100 3.872017 2.796149 3.159198 4.838759 5.037211 3.418727 4.354963 4.185067 4.628177 6.880570 4.920841 3.865177 4.278528 5.682278 3.790001 6.494321 4.927469 6.180829 3.081648 0.000000 2.671536 6.784216 7.520700 6.137220 3.922451 2.171034 1.108958 3.499763 2.143532 4.359432 3.416130 4.301420 5.616004 6.143710 2.631169 5.624715 4.563411 4.013124 7.824584 4.793182 5.267325 5.935401 7.333303 5.552084 8.227044 6.691153 7.951281 2.488828 1.770619 0.000000 4.063518 2.831205 4.495339 5.601564 3.976437 2.770516 3.534893 2.205385 3.236675 1.093452 3.529774 3.468277 2.172990 3.449849 3.599806 3.980861 4.132585 4.184786 4.208606 4.421600 5.015627 5.828920 6.760914 6.124276 7.778504 7.237990 7.991598 2.463167 4.237943 4.325691 0.000000 2.428143 5.277171 4.689170 6.039160 4.018444 2.730537 3.439305 2.165177 4.511118 3.447828 4.760715 1.093574 3.875283 3.400200 5.722403 2.183234 6.109868 6.880702 5.684097 7.035707 4.813560 4.499771 5.546851 3.735286 5.900077 4.248229 5.333011 3.726340 2.995613 4.184189 4.359030 0.000000 4.416295 6.642711 8.069213 6.406929 4.619851 3.370098 2.689896 4.436870 2.166060 4.570018 3.437954 5.667177 5.861014 6.834848 1.097756 6.791405 3.911380 2.173545 7.923792 3.427923 5.928344 7.031452 8.315815 7.090641 9.450683 8.396089 9.489381 2.906539 3.696536 2.398200 3.973991 5.941162 0.000000 4.830430 4.497009 2.843610 5.887349 4.665760 4.748158 5.436812 3.473870 6.023257 3.980114 5.722964 2.201929 3.447752 2.175782 7.282264 1.092667 6.797032 8.148014 4.219124 7.926123 4.837014 4.130343 4.556340 3.753815 4.616882 3.834487 4.273245 5.575238 4.990240 6.391666 5.073438 2.540080 7.752342 0.000000 6.929191 5.380948 6.367256 2.145601 2.703953 5.612800 4.766371 5.315534 3.451677 4.886139 2.168886 5.930995 5.119841 5.748871 3.904751 6.157537 1.091071 3.445151 5.980760 2.182558 2.729152 4.224954 4.918654 5.245059 6.321575 6.580348 7.041496 5.872359 4.889349 5.511818 4.790858 6.573423 5.002228 6.903572 0.000000 0.990853 6.950207 7.339201 7.628665 5.271358 2.026512 2.621524 3.278969 4.048084 4.467247 5.172688 3.743573 5.649235 5.931404 4.620522 5.151752 6.460476 6.022105 7.907778 6.809802 6.547566 6.807615 8.124237 6.111200 8.740408 6.913633 8.203906 2.409691 2.897757 2.381851 4.684162 3.313622 4.206800 5.782267 7.333115 0.000000 3.916075 4.769563 4.804790 3.219840 1.023661 3.060908 2.532829 2.610637 2.594273 3.184093 2.082566 2.654152 3.631925 3.659649 3.993351 3.248600 3.358685 4.788822 5.277819 4.524855 2.057053 2.522492 3.847841 2.551496 4.821120 3.869827 4.832607 3.924939 2.049219 3.566038 3.795147 3.005234 4.696525 3.889223 3.690988 4.518156 0.000000 6.711330 7.011488 8.800334 6.327970 5.364178 5.439034 4.705303 6.058913 3.460361 5.676419 3.939699 7.312975 6.675414 7.824888 2.179977 8.142612 3.445646 1.095109 8.274779 2.184756 6.346447 7.744472 8.818945 8.219188 10.134046 9.619392 10.495976 4.956279 5.562262 4.699579 4.873840 7.817680 2.506025 9.144853 4.355314 6.646544 5.864680 0.000000 7.558348 2.122861 2.123899 5.036220 5.182042 6.557890 7.003993 5.168553 6.514420 4.197587 5.662243 5.164701 2.922073 2.922901 7.301864 4.204395 5.763561 7.377178 1.106489 6.656110 4.943712 5.193682 5.048008 6.094984 5.811964 6.747038 6.618187 6.832918 7.058368 8.082989 4.674606 6.184045 8.103341 4.691971 5.449673 8.445245 5.271455 8.207781 0.000000 7.739377 2.118722 2.119129 6.737212 6.460654 6.899974 7.704429 5.470810 7.422675 4.449184 6.855681 5.462693 3.124232 3.123980 8.121830 4.451185 7.100200 8.321336 1.100387 7.837323 6.469498 6.616218 6.558796 7.270642 7.131535 7.797955 7.728951 7.037245 7.864624 8.732162 4.899954 6.483650 8.752823 4.908813 6.976678 8.659957 6.338589 9.062691 1.843129 0.000000 7.702934 6.449242 8.068383 4.642974 4.646934 6.299404 5.462839 6.403034 3.940931 5.808895 3.441963 7.413983 6.363367 7.372252 3.430396 7.882274 2.165530 2.180502 7.411498 1.095596 5.118065 6.626273 7.414185 7.477048 8.812429 8.867382 9.464590 6.137207 5.997202 5.863651 5.234235 8.063252 4.339662 8.792340 2.506101 7.890967 5.480459 2.523029 7.021416 8.256316 0.000000 8.072375 5.947610 5.089812 2.523403 3.977081 7.269492 6.833281 6.300446 6.391681 6.219799 5.105471 5.844935 5.620178 5.101028 7.545555 5.233833 5.285057 7.675610 5.429640 6.650760 2.654374 2.162502 1.094836 3.429726 2.189354 3.918950 3.449229 8.028681 6.281034 7.825732 6.879021 6.322092 8.517290 5.247456 4.563829 8.783079 4.346530 8.712523 4.706655 6.375520 7.051177 0.000000 4.663535 6.458569 5.783066 4.029946 2.680731 4.428408 3.833284 4.113927 4.332010 5.019702 3.904872 3.476679 5.274496 4.790987 5.726113 3.904929 5.080431 6.589249 6.626082 6.304234 2.829635 2.192722 3.448175 1.096755 3.921691 2.167003 3.435095 5.480679 2.828464 4.582980 5.781141 3.228869 6.303525 3.990581 5.212787 5.174093 2.118258 7.652446 6.581426 7.658868 7.214516 4.341099 0.000000 9.033339 7.434759 5.810274 4.916171 5.827358 8.585428 8.325499 7.538673 8.264129 7.720375 7.160942 6.646056 6.992898 6.019650 9.560990 5.813387 7.613975 9.909491 6.599069 9.013100 4.674724 3.445876 2.173963 3.921239 1.095438 3.440772 2.180502 9.493930 7.566686 9.288106 8.586860 6.871400 10.427829 5.333080 7.004718 9.790125 5.833272 10.981855 6.065340 7.376501 9.505936 2.525694 5.017019 0.000000 6.154490 7.831972 6.419122 5.811224 5.002925 6.333488 6.076059 5.811544 6.764061 6.766791 6.328770 4.681470 6.699249 5.746522 8.167032 4.641673 7.441872 9.059490 7.602478 8.727442 4.751601 3.447212 3.919965 2.175272 3.441332 1.095557 2.179796 7.435036 5.047592 6.751599 7.708783 4.186068 8.679147 4.099812 7.414749 6.717110 4.400423 10.126297 7.600897 8.500932 9.595203 5.014168 2.487468 4.347655 0.000000 8.236105 8.259367 6.432971 6.155558 6.207708 8.199857 8.020978 7.333863 8.406833 7.942384 7.631016 6.162014 7.449357 6.300156 9.808811 5.551186 8.466060 10.474366 7.595172 9.857386 5.442358 3.934841 3.441151 3.441906 2.182417 2.180090 1.095680 9.242657 7.084414 8.850588 8.927759 5.992303 10.489333 4.798877 8.132692 8.927297 5.849785 11.569052 7.389228 8.378596 10.560069 4.358516 4.336825 2.513941 2.511796 0.000000 C22H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:27,25,26,18,20,23,24,15,17,12,16,7,10,19,22,9,8,11,6,14,13,21,5,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,25.1/rA:46OOOO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s5s9;s8;s2s10;s3s13;s9;s12s14;s11;s15;s2s3;s17s18;s4s5;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s10;s12;s15;s16;s17;s1;s5;s18;s19;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2228057 0.1624693 0.1418372 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= 20100 NPrTT= 103909 LenC2= 17598 LenP2D= 55006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.05D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 299 299 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1203.42207868937 -1203.37253510807 0.049543581303 -1203.67544719987 -0.302912091803 -1203.72695153952 -0.051504339654 -1203.82090858243 -0.093957042903 -1203.82897244164 -0.008063859209 -1203.83037615462 -0.001403712980 -1203.83058170815 -0.000205553538 -1203.83060696574 -0.000025257582 -1203.83082375695 -0.000216791213 -1203.83083308405 -0.000009327099 -1203.83082764474 0.000005439309 -1203.83083421282 -0.000006568076 -1203.83083443869 -0.000000225872 -1203.83083444655 -0.000000007863 -1203.83083444672 -0.000000000174 -1203.83083444684 -0.000000000112 -1203.83083444689 -0.000000000051 -1203.83083445 18 1.197971622160e+03 -7.655200186768e+03 2.829245781911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 7.75D+02 1.32D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.07D+02 3.06D+00. 138 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.01D+00 8.00D-02. 138 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 7.18D-04 2.34D-03. 110 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.49D-07 2.10D-05. 11 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.36D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.59D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 676 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.147 -14.001 159.389 -4.522 6.704 260.327 651.542 -22.324 245.730 0.950 26.295 582.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9951.400S 2018-03-25T17:33:48.000+02:00 -18.81220 -18.81207 -18.77289 -18.73742 -14.04025 -10.01819 -10.00758 -9.97299 -9.97210 -9.97132 -9.95528 -9.92664 -9.92300 -9.92257 -9.92209 -9.92079 -9.91884 -9.91836 -9.91835 -9.91793 -9.91565 -9.91324 -9.91019 -9.90921 -9.90504 -9.90459 -9.89754 -1.03032 -0.95009 -0.94649 -0.94173 -0.86329 -0.79395 -0.78850 -0.77585 -0.73084 -0.70368 -0.69961 -0.69167 -0.68557 -0.67154 -0.65598 -0.62327 -0.59605 -0.59034 -0.56924 -0.56256 -0.55560 -0.54572 -0.53265 -0.51541 -0.49632 -0.48284 -0.47301 -0.46941 -0.46484 -0.45228 -0.44480 -0.43854 -0.43125 -0.41546 -0.41266 -0.40503 -0.40347 -0.39796 -0.39024 -0.38431 -0.38035 -0.37652 -0.37284 -0.36720 -0.35776 -0.35539 -0.35169 -0.33635 -0.33076 -0.32576 -0.32332 -0.31887 -0.31752 -0.31348 -0.30948 -0.30871 -0.30497 -0.29001 -0.27857 -0.26913 -0.23963 -0.23757 -0.23551 -0.22422 -0.22076 -0.20485 -0.19647 -0.18718 -0.07927 -0.04972 -0.04521 -0.03975 -0.03736 -0.03075 0.01116 0.02628 0.02825 0.05054 0.05441 0.06669 0.07732 0.08828 0.09521 0.09731 0.10253 0.10495 0.10749 0.11449 0.11870 0.12448 0.13131 0.13192 0.13573 0.13705 0.14668 0.14793 0.15520 0.16337 0.16654 0.17552 0.17680 0.17875 0.18315 0.18789 0.18988 0.19728 0.19800 0.20282 0.21361 0.21685 0.22560 0.23601 0.23631 0.24395 0.24616 0.25176 0.25606 0.26335 0.26716 0.27602 0.27723 0.28464 0.28626 0.29024 0.29602 0.29911 0.30923 0.31112 0.32131 0.32517 0.32585 0.33297 0.33525 0.33877 0.34458 0.35052 0.35437 0.35847 0.36125 0.36613 0.36834 0.37251 0.37428 0.37772 0.38178 0.38518 0.38947 0.39069 0.39422 0.39836 0.40449 0.41234 0.41533 0.41834 0.42152 0.42750 0.43019 0.43729 0.43986 0.45266 0.45661 0.45875 0.47876 0.49078 0.49497 0.49972 0.50189 0.50625 0.52035 0.53219 0.53996 0.55597 0.56503 0.56786 0.57409 0.58027 0.58484 0.59521 0.60533 0.61499 0.61673 0.61910 0.62716 0.63505 0.64482 0.65342 0.66200 0.67277 0.69493 0.70213 0.71221 0.71746 0.72967 0.74284 0.74456 0.75951 0.77265 0.77546 0.78719 0.80252 0.80460 0.82165 0.82998 0.84334 0.85422 0.86206 0.89281 0.89959 0.90226 0.91244 0.92417 0.93350 0.93831 0.94857 0.95584 0.96525 0.97586 0.98679 0.99623 1.01136 1.01652 1.03489 1.04267 1.05168 1.06072 1.08082 1.08957 1.09653 1.10026 1.11829 1.12979 1.15848 1.16861 1.18443 1.18942 1.20272 1.22348 1.22648 1.25633 1.25883 1.29537 1.31842 1.33725 1.37714 1.39267 1.43407 1.44626 1.46440 1.50868 1.52588 1.72604 1.73066 1.75380 1.77292 22.26804 22.30175 22.34979 22.45665 22.49482 22.52314 22.54674 22.54742 22.57023 22.58729 22.58807 22.61387 22.64399 22.65655 22.66189 22.67453 22.67700 22.70572 22.71491 22.76931 22.77741 22.78583 31.53009 41.50782 41.53232 41.54691 41.56643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.454555 -0.264500 -0.260914 -0.264770 -0.481555 -0.233541 -0.666278 0.502097 0.346958 -0.534736 0.305221 -0.409234 0.206502 0.165529 -0.392783 -0.312626 -0.356442 -0.262869 -0.205742 -0.237619 0.116121 0.253342 -0.352262 -0.336108 -0.221766 -0.245082 -0.231361 0.228650 0.228364 0.224292 0.272048 0.285049 0.228091 0.251234 0.310710 0.341149 0.338341 0.227164 0.236579 0.240908 0.228840 0.271737 0.219169 0.231700 0.232231 0.232717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.113406 -0.264500 -0.260914 -0.264770 -0.143214 -0.004891 -0.213622 0.502097 0.346958 -0.262688 0.305221 -0.124185 0.206502 0.165529 -0.164692 -0.061391 -0.045732 -0.035705 0.271745 -0.008779 0.116121 0.253342 -0.080525 -0.116939 0.009934 -0.012850 0.001355 0.00000 2.42708736e-01 3.49721103e-01 9.51740803e-01 3.40146526e+02 -1.40006866e+01 1.59389474e+02 -4.52192765e+00 6.70372354e+00 2.60327027e+02 -1.9006 -0.0008 -0.0007 -0.0005 3.3676 5.8627 15.5131 20.7916 29.6718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3517 20.7738 29.5998 36.4646 48.6157 56.8410 83.3188 89.7170 101.4732 112.0793 149.9661 172.0174 183.1748 210.5970 225.8031 236.6737 266.1779 275.4798 303.9333 314.7704 329.5115 371.2855 391.1233 402.3407 403.6729 413.1244 432.1138 439.5998 471.8509 494.3207 540.5283 550.6439 575.8028 602.0551 614.5889 623.6975 628.2525 648.9922 669.4599 677.7594 689.4896 703.0898 710.2477 719.8836 738.2654 769.3947 775.9421 784.6950 796.1173 825.0953 834.6705 845.4555 854.7481 869.3615 872.0711 875.2787 888.5037 934.8019 943.3567 949.9679 956.3775 971.5179 982.9932 989.7823 991.9817 999.2798 1003.2405 1003.8745 1024.3466 1047.9688 1057.8011 1073.4167 1074.2713 1085.9223 1107.4944 1125.4442 1130.6120 1154.4498 1160.3979 1173.8819 1174.7805 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