Gaussian 09 GINC-KIMIK2075 CBGUSER 000229125 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:11,12,6,7,22,21,20,19,17,15,8,14,10,18,16,13,4,5,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:44OO1CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s16s17;s16;s18;s19;s20s21;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11496.inp" -scrdir="/scratch/" chk=000229125.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229125 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 16 16 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 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 9 13 9 4 5 6 7 5 8 23 9 24 25 26 27 28 29 30 10 31 11 12 32 33 34 35 36 37 14 15 16 38 17 39 18 19 18 40 20 21 41 22 42 22 43 44 1.3974 1.3977 1.2053 1.5288 1.5505 1.5083 1.5093 1.5359 1.4788 1.1045 1.4763 1.1025 1.0966 1.1026 1.0977 1.0975 1.0984 1.0975 1.3433 1.0896 1.4975 1.4964 1.0989 1.0989 1.0976 1.0966 1.0999 1.0994 1.3784 1.4235 1.4263 1.0873 1.3719 1.0928 1.4215 1.4328 1.4315 1.0906 1.431 1.3717 1.0886 1.3721 1.0892 1.4265 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 25 25 26 3 3 3 28 28 29 4 4 10 1 1 2 8 8 11 10 10 10 32 32 33 10 10 10 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 16 16 21 18 18 22 19 19 22 20 20 21 1 3 3 3 3 3 4 4 4 4 4 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 6 7 6 7 7 8 23 8 23 23 9 24 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 31 2 5 5 11 12 12 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 19 19 18 40 40 17 20 20 21 41 41 22 42 42 22 43 43 21 44 44 124.2244 118.2257 119.9683 118.9257 116.3951 113.4472 122.268 116.844 119.2195 116.2838 112.35 120.8085 117.0623 118.8524 118.2681 112.7625 111.1657 112.6709 111.4708 107.0473 107.5646 106.628 111.1843 112.3752 111.0972 107.4934 107.6672 106.7769 123.7071 114.9263 121.3513 122.5169 106.5329 130.9501 121.4023 123.0909 115.5037 111.2137 111.0173 112.9265 107.2567 107.0183 107.1182 112.6192 110.5296 111.9333 107.2541 107.223 106.9909 113.2627 123.7843 122.9035 118.7588 120.8417 120.3988 118.3926 119.8859 121.7181 119.4537 121.407 119.1392 121.1114 120.2814 118.6073 119.379 119.1325 121.4885 120.3584 118.5719 121.0697 120.5269 118.6011 120.872 120.5361 120.8473 118.6167 120.307 120.9733 118.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 23 23 3 3 5 5 23 23 3 3 4 4 24 24 4 4 31 31 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 19 19 14 14 18 18 15 15 40 40 16 16 17 17 16 16 41 41 18 18 42 42 19 19 43 43 1 1 1 1 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 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 5 14 15 8 23 8 23 9 24 9 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 24 9 24 10 31 10 31 10 31 1 2 1 2 1 2 11 12 11 12 32 33 34 32 33 34 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 19 18 19 18 40 18 40 17 20 17 20 21 41 21 41 16 20 16 20 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -0.2309 179.8412 -162.2765 20.2204 143.1977 -2.2471 -2.9844 -148.4292 0.2324 -143.915 141.6572 -2.4902 -84.0927 36.0678 155.9051 -153.3008 -33.1403 86.697 64.2026 -175.6369 -55.7996 -146.7367 -26.1944 93.3697 -77.9222 42.6201 162.1842 65.5742 -173.8835 -54.3194 -136.4681 6.4546 3.1892 146.1119 -82.6704 98.7404 -154.7157 26.6951 64.1556 -114.4336 -138.106 41.9746 152.2896 -27.6298 7.4481 -172.4714 -178.6289 0.6959 -0.1271 179.1977 126.7659 -113.8918 6.4311 -52.6074 66.735 -172.9421 155.3054 -84.7513 34.4037 -25.3331 94.6102 -146.2348 -177.164 2.5319 0.3643 -179.9398 177.1003 -3.5521 -0.1674 179.1802 -0.299 179.7868 -179.9963 0.0895 -0.0955 179.9065 -179.4305 0.5714 0.0518 -179.9102 179.968 0.006 179.9074 -0.0952 -0.0071 179.9903 0.1482 -179.8907 -179.8537 0.1074 -0.0044 179.9888 -179.9656 0.0276 0.0064 -179.9967 -179.9909 0.006 0.0037 -179.9991 -179.9893 0.0079 -0.0048 179.9979 179.9983 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12503 LenP2D= 39011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.31D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00147 0.00179 0.00650 0.00785 0.01049 0.01494 0.01677 0.01704 0.01728 0.01737 0.01785 0.01851 0.01864 0.01913 0.01931 0.01945 0.01962 0.02004 0.02055 0.02070 0.02087 0.02096 0.02140 0.02178 0.02209 0.02266 0.02283 0.02719 0.02775 0.03482 0.04169 0.04529 0.05570 0.05645 0.05834 0.05860 0.06482 0.07095 0.07325 0.07416 0.09440 0.10080 0.11440 0.14991 0.15692 0.15880 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16030 0.16052 0.16093 0.16121 0.16132 0.16191 0.16295 0.16698 0.17895 0.19159 0.21999 0.22036 0.22331 0.22572 0.23399 0.23543 0.24145 0.24331 0.24664 0.24799 0.25179 0.25267 0.26397 0.28756 0.30370 0.31411 0.31755 0.32793 0.32989 0.33377 0.33408 0.33449 0.33781 0.33816 0.33875 0.33881 0.33943 0.33960 0.33965 0.33978 0.34071 0.34266 0.34328 0.34746 0.34858 0.34896 0.34908 0.34964 0.35012 0.35120 0.35393 0.36064 0.36374 0.36846 0.38643 0.38948 0.39225 0.40096 0.41415 0.42340 0.43236 0.44443 0.48070 0.48652 0.49808 0.51630 0.58585 0.60356 0.96663 RFO step: Lambda=-2.70647784D-07. 1 2 3 0.00200494 0.00000247 0.00000000 0.00000209 0.00000014 0.00000014 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 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 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 2.68121 2.69883 2.37221 2.90089 2.95640 2.88592 2.88876 2.97447 2.80580 2.07164 2.79342 2.06540 2.09080 2.08289 2.09113 2.08952 2.08541 2.09084 2.58407 2.07860 2.87220 2.86894 2.09474 2.09476 2.08606 2.09451 2.09382 2.08148 2.63908 2.70949 2.70093 2.06888 2.63854 2.05936 2.74046 2.71316 2.70710 2.07203 2.70994 2.63848 2.07214 2.63916 2.07244 2.70765 2.07043 2.07019 2.19310 2.05606 2.08983 2.08897 2.01183 1.98330 2.16711 1.97245 2.09348 1.94333 2.02421 2.14163 2.01750 2.05903 2.03977 1.99148 1.91298 1.95358 1.93424 1.89391 1.88214 1.88509 1.92308 1.96914 1.92437 1.87818 1.88434 1.88202 2.21038 2.02642 2.04639 2.17058 1.89532 2.21719 2.10400 2.17887 2.00031 1.93635 1.93816 1.95453 1.85883 1.88621 1.88609 1.92984 1.92618 1.98175 1.85862 1.88382 1.87864 1.98036 2.18415 2.11863 2.10183 2.07942 2.10193 2.06954 2.09468 2.11895 2.07781 2.12991 2.07547 2.12918 2.07975 2.07426 2.06939 2.07854 2.13526 2.10594 2.07646 2.10079 2.10734 2.07479 2.10105 2.10166 2.09605 2.08548 2.09741 2.09903 2.08675 0.01016 -3.11714 3.06644 -0.08527 2.47259 -0.14032 -0.06528 -2.67819 0.03880 -2.53992 2.50340 -0.07532 -1.49370 0.60854 2.71416 -2.72854 -0.62630 1.47933 1.07973 -3.10121 -0.99559 -2.76394 -0.66439 1.44098 -1.54771 0.55184 2.65721 0.95780 3.05736 -1.12046 -2.30692 0.17060 0.13944 2.61695 -2.69804 0.44396 2.31672 -0.82446 -0.09913 3.04287 -2.44809 0.70829 2.63338 -0.49343 0.13817 -2.98864 3.13293 -0.00836 -0.00907 3.13282 2.10128 -2.11818 -0.00789 -1.04058 1.02314 3.13343 2.08718 -2.14417 -0.03320 -1.05413 0.99771 3.10868 3.13532 -0.00770 0.00343 -3.13960 -3.13399 0.01326 -0.00327 -3.13920 -0.00088 3.13926 -3.14101 -0.00088 0.00058 -3.14049 3.13643 -0.00464 -0.00171 3.13973 3.14129 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0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00074 0.00057 -0.00232 -0.00291 0.00034 0.00046 0.00034 0.00046 0.00024 0.00009 0.00003 -0.00012 -0.00204 -0.00199 -0.00203 -0.00201 -0.00197 -0.00201 -0.00198 -0.00193 -0.00197 -0.00409 -0.00406 -0.00412 -0.00382 -0.00379 -0.00385 -0.00414 -0.00411 -0.00417 -0.00064 -0.00059 -0.00036 -0.00031 0.00089 0.00038 0.00111 0.00060 0.00081 0.00030 0.00018 0.00001 0.00029 0.00011 0.00030 0.00013 -0.00067 -0.00094 -0.00015 -0.00042 0.00113 0.00118 0.00106 0.00138 0.00142 0.00130 0.00192 0.00188 0.00157 0.00166 0.00163 0.00131 -0.00059 -0.00043 -0.00003 0.00013 0.00060 0.00090 -0.00003 0.00027 0.00010 0.00006 -0.00006 -0.00010 0.00001 0.00009 -0.00029 -0.00021 -0.00011 -0.00008 -0.00008 -0.00005 0.00008 0.00003 0.00004 0.00000 0.00006 0.00003 -0.00002 -0.00005 0.00003 0.00001 0.00006 0.00004 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00001 2.68155 2.69879 2.37207 2.90076 2.95638 2.88601 2.88874 2.97460 2.80607 2.07166 2.79330 2.06541 2.09082 2.08290 2.09113 2.08948 2.08545 2.09084 2.58406 2.07858 2.87209 2.86904 2.09476 2.09478 2.08604 2.09439 2.09391 2.08144 2.63910 2.70947 2.70094 2.06889 2.63856 2.05936 2.74051 2.71314 2.70710 2.07203 2.70992 2.63852 2.07215 2.63919 2.07244 2.70763 2.07043 2.07019 2.19274 2.05610 2.08992 2.08859 2.01220 1.98320 2.16664 1.97273 2.09342 1.94346 2.02431 2.14157 2.01752 2.05903 2.03968 1.99158 1.91300 1.95361 1.93425 1.89392 1.88212 1.88503 1.92317 1.96921 1.92425 1.87812 1.88438 1.88201 2.21034 2.02623 2.04662 2.17048 1.89525 2.21736 2.10413 2.17847 2.00059 1.93643 1.93817 1.95447 1.85882 1.88625 1.88603 1.93004 1.92599 1.98145 1.85859 1.88414 1.87866 1.98047 2.18406 2.11860 2.10184 2.07942 2.10192 2.06957 2.09481 2.11879 2.07781 2.12992 2.07546 2.12916 2.07976 2.07426 2.06938 2.07855 2.13526 2.10594 2.07649 2.10076 2.10734 2.07482 2.10102 2.10167 2.09600 2.08552 2.09741 2.09898 2.08679 0.01090 -3.11657 3.06412 -0.08818 2.47293 -0.13986 -0.06494 -2.67773 0.03904 -2.53983 2.50342 -0.07544 -1.49574 0.60655 2.71213 -2.73055 -0.62826 1.47732 1.07775 -3.10314 -0.99756 -2.76804 -0.66845 1.43686 -1.55153 0.54805 2.65336 0.95366 3.05325 -1.12463 -2.30756 0.17001 0.13908 2.61665 -2.69715 0.44434 2.31783 -0.82387 -0.09832 3.04317 -2.44791 0.70829 2.63367 -0.49332 0.13847 -2.98851 3.13227 -0.00930 -0.00922 3.13240 2.10242 -2.11700 -0.00683 -1.03920 1.02457 3.13474 2.08910 -2.14228 -0.03163 -1.05247 0.99933 3.10999 3.13474 -0.00814 0.00340 -3.13947 -3.13339 0.01416 -0.00330 -3.13894 -0.00078 3.13932 -3.14108 -0.00097 0.00059 -3.14040 3.13614 -0.00485 -0.00182 3.13965 3.14121 -0.00050 -3.13924 0.00122 0.00086 3.14133 0.00192 -3.13955 -3.14028 0.00143 -0.00022 -3.14145 3.14125 0.00003 -0.00051 3.14085 -3.14096 0.00040 0.00059 -3.14101 -3.14138 0.00021 -0.00022 3.14137 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000025 0.008889 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.344711e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 9 13 9 4 5 6 7 5 8 23 9 24 25 26 27 28 29 30 10 31 11 12 32 33 34 35 36 37 14 15 16 38 17 39 18 19 18 40 20 21 41 22 42 22 43 44 1.4188 1.4282 1.2553 1.5351 1.5645 1.5272 1.5287 1.574 1.4848 1.0963 1.4782 1.093 1.1064 1.1022 1.1066 1.1057 1.1036 1.1064 1.3674 1.0999 1.5199 1.5182 1.1085 1.1085 1.1039 1.1084 1.108 1.1015 1.3965 1.4338 1.4293 1.0948 1.3963 1.0898 1.4502 1.4357 1.4325 1.0965 1.434 1.3962 1.0965 1.3966 1.0967 1.4328 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 25 25 26 3 3 3 28 28 29 4 4 10 1 1 2 8 8 11 10 10 10 32 32 33 10 10 10 35 35 36 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 16 16 21 18 18 22 19 19 22 20 20 21 1 3 3 3 3 3 4 4 4 4 4 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 6 7 6 7 7 8 23 8 23 23 9 24 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 31 2 5 5 11 12 12 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 19 19 18 40 40 17 20 20 21 41 41 22 42 42 22 43 43 21 44 44 125.6555 117.8037 119.7383 119.6894 115.2695 113.635 124.1663 113.0129 119.9473 111.3444 115.9789 122.7062 115.5945 117.9736 116.8704 114.1033 109.6059 111.9319 110.8237 108.5131 107.8384 108.0076 110.1844 112.8235 110.2584 107.6119 107.9646 107.8321 126.6453 116.1053 117.2494 124.3649 108.5936 127.0357 120.5504 124.8402 114.6094 110.9446 111.0484 111.9861 106.5031 108.0718 108.0651 110.5719 110.3617 113.5458 106.4908 107.9351 107.6384 113.4664 125.1424 121.3886 120.4258 119.1422 120.4319 118.5756 120.0166 121.407 119.0497 122.0347 118.9156 121.9928 119.1608 118.8463 118.5671 119.0918 122.3412 120.6616 118.9723 120.3661 120.7418 118.8768 120.3814 120.4163 120.0947 119.4891 120.173 120.2653 119.5617 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 13 13 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 23 23 3 3 5 5 23 23 3 3 4 4 24 24 4 4 31 31 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 1 1 14 14 13 13 38 38 13 13 39 39 14 14 19 19 14 14 18 18 15 15 40 40 16 16 17 17 16 16 41 41 18 18 42 42 19 19 43 1 1 1 1 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 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 5 14 15 8 23 8 23 9 24 9 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 24 9 24 10 31 10 31 10 31 1 2 1 2 1 2 11 12 11 12 32 33 34 32 33 34 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 19 18 19 18 40 18 40 17 20 17 20 21 41 21 41 16 20 16 20 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 0.5821 -178.599 175.694 -4.8859 141.6689 -8.0399 -3.7401 -153.449 2.2228 -145.5267 143.434 -4.3155 -85.5829 34.8667 155.51 -156.3338 -35.8841 84.7592 61.864 -177.6864 -57.0431 -158.3622 -38.0667 82.5622 -88.6775 31.618 152.2469 54.8781 175.1736 -64.1975 -132.1768 9.7744 7.9892 149.9404 -154.5861 25.4372 132.7383 -47.2384 -5.6796 174.3437 -140.265 40.5818 150.8816 -28.2716 7.9166 -171.2366 179.5038 -0.479 -0.5197 179.4974 120.3946 -121.3627 -0.452 -59.6209 58.6219 179.5325 119.5868 -122.8519 -1.9022 -60.3969 57.1644 178.1141 179.6409 -0.4414 0.1964 -179.886 -179.5643 0.76 -0.1875 -179.8632 -0.0502 179.8663 -179.9668 -0.0503 0.033 -179.9368 179.704 -0.2658 -0.0981 179.8935 179.9827 -0.0257 -179.8697 0.0681 0.0469 179.9848 0.1066 -179.8847 -179.9235 0.0852 -0.0145 -179.9923 179.9768 -0.001 -0.028 179.96 -179.965 0.023 0.0342 -179.967 -179.9884 0.0104 -0.013 179.9882 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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8.327021 10.254197 9.559775 10.479672 11.386122 11.778419 12.552099 12.734943 3.472693 5.836473 5.675885 5.633140 6.894962 7.049314 5.999875 5.852417 4.162910 3.207745 2.651851 3.839637 0.000000 6.269995 5.454663 5.429983 3.905048 5.016845 6.229227 6.316941 3.288185 5.424045 2.168668 2.804710 1.108002 7.158732 8.038574 7.484476 9.134860 8.618114 9.405028 10.182938 10.651051 11.306985 11.523946 3.568869 5.371897 6.412539 5.955450 7.256178 7.335369 6.148568 6.478697 4.167953 2.627773 3.154889 3.822458 1.775766 0.000000 5.435549 4.124794 4.142404 2.731103 3.980299 4.656274 5.256215 2.741933 4.309159 2.203217 3.525940 1.101474 6.375396 7.465949 6.559102 8.601830 7.790858 8.752069 9.796428 10.050708 10.932326 11.049775 2.049365 4.644670 4.808351 4.286928 5.713724 6.215380 5.377323 5.397173 3.829889 3.841283 3.852869 4.373139 1.787066 1.783401 0.000000 2.523341 4.798380 5.966370 6.009140 4.570269 6.678230 6.517746 6.644997 3.937879 7.523020 8.416943 8.019446 2.153612 1.094806 3.452056 2.196949 3.923749 3.480942 2.758926 4.678399 4.148123 4.941722 6.391431 4.104216 7.755764 6.572201 6.565789 6.424937 6.268059 7.612358 6.652829 8.428433 9.468187 8.304079 9.097224 8.049382 7.597132 0.000000 2.810016 2.207001 5.245586 5.183871 4.288139 5.058642 6.557797 6.420003 2.812798 7.090687 8.479052 6.857004 2.192409 3.447566 1.089765 3.956737 2.173237 3.466502 5.392280 4.681931 6.206477 5.910557 4.800387 4.879402 6.033800 4.280271 5.132597 6.636801 6.926257 7.388636 7.037991 8.654230 9.257106 8.822712 7.730419 7.046258 5.945428 4.338464 0.000000 4.684704 4.702094 7.682203 7.624510 6.629016 7.476205 8.909153 8.775715 5.164349 9.373022 10.688142 9.063296 3.429100 3.925705 2.154932 3.469881 1.096471 2.184045 4.665202 2.740233 4.922484 4.130190 7.251141 7.033673 8.453658 6.703990 7.402234 8.872162 9.210448 9.797292 9.351493 10.716401 11.511954 11.038929 9.956980 9.071698 8.179178 5.020182 2.498570 0.000000 4.960624 7.059632 8.486742 8.523355 7.101872 9.120565 8.982179 9.101158 6.369105 9.890037 10.681271 10.323731 4.126514 2.736677 4.941944 2.188357 4.662964 3.476463 1.096531 3.938180 2.167888 3.452635 8.853072 6.611734 10.213339 8.958368 8.911635 8.794067 8.690298 10.085126 9.077406 10.551763 11.760348 10.554056 11.421254 10.209658 9.916257 2.533715 6.012778 5.619756 0.000000 6.335617 6.982480 9.760790 9.720183 8.565770 9.708912 10.836574 10.747313 7.184099 11.351202 12.540787 11.141649 4.911838 4.663822 4.133302 3.476252 2.741434 2.185909 3.938335 1.096689 3.451035 2.168504 9.480252 8.733393 10.740692 9.042464 9.534849 10.707916 10.998253 11.813800 11.200181 12.447904 13.450841 12.810858 12.103725 11.021778 10.355373 5.630476 4.842766 2.512524 5.034866 0.000000 7.028530 8.817941 10.689155 10.705614 9.312686 11.144582 11.305842 11.372558 8.368898 12.085667 12.927373 12.342245 5.891896 4.666957 6.211062 3.454820 5.377508 3.945331 2.164242 3.438158 1.095625 2.190645 10.889462 8.952171 12.250417 10.842494 10.890560 11.081629 11.098218 12.404462 11.448022 12.726401 13.992981 12.889002 13.432554 12.144882 11.853394 4.857189 7.284955 6.000543 2.499926 4.348122 0.000000 7.562759 8.790348 11.221779 11.205955 9.911139 11.393082 12.092736 12.071018 8.695023 12.713102 13.738239 12.695042 6.188115 5.378281 5.911953 3.949220 4.673908 3.455227 3.440322 2.166278 2.191330 1.095496 11.152864 9.820582 12.476647 10.880471 11.153989 11.895313 12.079547 13.146915 12.353420 13.557016 14.736073 13.874910 13.730402 12.496784 12.042220 6.019778 6.839199 4.839869 4.348777 2.503372 2.512634 0.000000 0.5860259 0.1001777 0.0965760 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12567 LenP2D= 38848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.042177311204 -924.108951137368 -0.066773826164 -924.355674267055 -0.246723129687 -923.369629911017 0.986044356038 -924.405601388416 -1.035971477399 -924.502125317354 -0.096523928938 -924.504927776837 -0.002802459484 -924.505126293974 -0.000198517137 -924.505156792330 -0.000030498356 -924.505295650386 -0.000138858057 -924.505301950197 -0.000006299811 -924.505298050342 0.000003899855 -924.505303223840 -0.000005173497 -924.505303346242 -0.000000122402 -924.505303347606 -0.000000001364 -924.505303347788 -0.000000000182 -924.505303347825 -0.000000000036 -924.505303348 17 9.208617806882e+02 -5.435870098057e+03 1.948237924237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 6.82787130e-01 9.21006207e-02 4.68521388e-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 8 8 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 1 1 1 0.002947819 -0.000541744 0.016620239 0.002296015 0.005025960 -0.072381429 0.001552969 0.003224957 -0.005195959 0.002836775 -0.002650917 -0.008034722 -0.003286145 -0.004491692 0.002390172 -0.006524032 0.001485691 -0.011199804 0.002394173 -0.001910442 0.008855743 -0.014729768 -0.000613861 0.005706225 0.010261985 -0.002623899 0.061229814 0.011629552 -0.004952689 0.005484422 0.002243341 -0.007057175 0.005281362 0.000004815 0.009286149 -0.007314323 0.002577729 0.000242207 -0.001664402 -0.014437447 -0.001047412 0.001415314 0.015047555 -0.001797278 -0.006493756 0.004584955 0.004983312 0.015804108 -0.017110790 -0.001736087 -0.000447588 -0.005833777 -0.004445020 -0.016070263 0.015615019 0.001754866 0.001856286 0.010730112 -0.002162583 -0.011530238 -0.016915789 -0.001296083 0.000578235 -0.013078943 0.001447625 0.009871822 -0.005174905 0.006505010 0.001203791 0.003222702 0.001300546 -0.005483096 0.006627756 0.001924746 -0.000488164 0.000151141 -0.001233440 0.000274175 -0.002362867 0.005123867 0.002796115 -0.003739555 0.004414198 0.000763936 0.000508630 -0.003088273 0.002368064 0.004686585 0.002622549 -0.002772349 0.002008046 -0.005911068 0.005853361 0.004695606 -0.002390937 -0.003292448 0.005190709 0.003368199 0.002162357 -0.003791226 -0.001955332 0.002446450 0.005165540 -0.000797676 0.002233186 0.001102888 -0.002190062 -0.005537518 -0.002437739 0.002212509 -0.001594504 0.002957017 0.000846926 0.003347949 -0.003175999 0.000089811 0.001753151 -0.000818237 -0.001057356 -0.003415626 0.001207166 0.001425143 0.004957761 -0.001706861 -0.001314708 -0.004500527 -0.002363508 0.000847835 0.003882804 -0.004759012 -0.000866372 -0.001720129 0.072381429 0.010168283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.521040876723 -924.521090926114 -0.000050049392 -924.521174066884 -0.000083140770 -924.521175758929 -0.000001692045 -924.521170610739 0.000005148190 -924.521179174851 -0.000008564112 -924.521179517134 -0.000000342283 -924.521179527275 -0.000000010140 -924.521179527345 -0.000000000070 -924.521179527440 -0.000000000095 -924.521179527404 0.000000000036 -924.521179527 11 9.197540965495e+02 -5.390279601941e+03 1.926117924682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813407 -18.759892 -10.033049 -9.971640 -9.933665 -9.920805 -9.920069 -9.917923 -9.916582 -9.911188 -9.909313 -9.907976 -9.907180 -9.907130 -9.906819 -9.906715 -9.906303 -9.895900 -9.893321 -9.888997 -9.888726 -9.883034 -1.008630 -0.939088 -0.806269 -0.795980 -0.748695 -0.731003 -0.705285 -0.684313 -0.667207 -0.658763 -0.636872 -0.624733 -0.622481 -0.603357 -0.568148 -0.551394 -0.540274 -0.514000 -0.495896 -0.480041 -0.462562 -0.451829 -0.440846 -0.424864 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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 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85933 0.94598 0.89847 0.99398 1.22803 1.21437 0.18521 0.45614 0.38808 1.13251 0.85917 0.97297 0.86296 1.29393 1.04492 1.04536 0.43786 0.39516 0.20834 1.17435 0.81409 0.73744 0.43224 0.85042 0.83006 0.89203 0.09238 -0.06805 -0.06424 1.17427 0.81406 0.73400 0.58055 0.82913 0.88482 0.92941 0.08142 0.07921 0.14793 1.17421 0.81409 0.72959 0.59220 0.82479 0.91359 0.92677 0.04777 0.15525 0.22587 1.17422 0.81429 0.72373 0.71866 0.92519 0.90340 0.89189 0.21236 0.19835 0.18449 1.17424 0.81429 0.72616 0.70956 0.91716 0.91222 0.88426 0.21564 0.20847 0.17355 1.17440 0.81401 0.75206 0.49611 0.83590 0.87154 0.89858 0.16735 0.09079 0.16774 1.17466 0.81387 0.80478 0.26103 0.83863 0.73777 0.85447 0.07754 0.15983 0.04693 1.17447 0.81405 0.75534 0.38999 0.82155 0.85336 0.86464 0.08485 0.03114 -0.15002 1.17423 0.81430 0.72522 0.72842 0.90214 0.91631 0.90211 0.19717 0.22777 0.20333 1.17420 0.81430 0.72365 0.73064 0.92553 0.91672 0.88536 0.22856 0.22781 0.16739 1.17446 0.81399 0.77269 0.33045 0.74751 0.82404 0.95429 -0.06298 0.18527 -0.11240 1.17431 0.81396 0.74553 0.59296 0.90793 0.79228 0.93602 0.16063 0.24558 0.24403 1.17435 0.81405 0.75075 0.55511 0.93543 0.77808 0.91377 0.05422 0.23748 0.11676 1.17436 0.81385 0.75586 0.43749 0.91082 0.78034 0.91466 -0.08862 0.19050 -0.28710 1.17438 0.81397 0.75092 0.57331 0.91241 0.76607 0.93365 0.10939 0.24015 0.13689 1.17435 0.81386 0.75557 0.44430 0.91480 0.78491 0.90960 -0.07326 0.18906 -0.29271 1.17438 0.81403 0.75290 0.54713 0.91290 0.77134 0.92882 0.09866 0.23972 0.17200 1.17438 0.81402 0.75338 0.54722 0.90372 0.76732 0.94033 0.07803 0.23822 0.19082 1.17442 0.81415 0.75462 0.53119 0.91840 0.76496 0.92010 0.06601 0.23826 0.05953 1.17441 0.81416 0.75396 0.53221 0.92880 0.76864 0.90794 0.15240 0.24019 -0.02831 0.51397 0.22717 0.51185 0.21639 0.50899 0.27733 0.50691 0.23105 0.50911 0.28010 0.50939 0.26637 0.51340 0.27364 0.50816 0.26993 0.51671 0.28547 0.50729 0.27324 0.50738 0.27510 0.51184 0.26047 0.50699 0.27233 0.50696 0.27034 0.51360 0.24971 0.51157 0.22506 0.50631 0.18867 0.51512 0.24737 0.51595 0.24499 0.51587 0.24448 0.51611 0.25609 0.51602 0.25614 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 O O 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 H H H -0.301930 -0.253180 0.309282 -0.254809 -0.404129 -0.746576 -0.735548 -0.268465 0.230489 0.360632 -0.790996 -0.794166 0.372694 -0.613223 -0.330003 0.397831 -0.411156 0.379507 -0.411873 -0.407437 -0.241612 -0.244403 0.258861 0.271758 0.213682 0.262036 0.210788 0.224236 0.212959 0.221911 0.197823 0.219471 0.217519 0.227698 0.220682 0.222698 0.236692 0.263376 0.305020 0.237506 0.239061 0.239650 0.227807 0.227837 0.00000 5.08875438e-01 -3.35085740e-02 5.35984754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2934 -0.0852 1.3623 1.8805 -109.1300 -130.3771 -124.1801 2.6942 2.9916 1.2058 12.0991 -9.1480 -2.9511 2.6942 2.9916 1.2058 -105.9368 -46.9369 23.0612 12.1275 -64.8676 3.2316 -52.6494 -26.0658 4.8892 9.7016 -11949.8903 -1675.3699 -1064.3718 -397.6756 4.0376 -545.9094 75.7920 27.3844 67.1766 -2436.8055 -2164.7052 -489.2558 14.0612 -2.3114 -144.5539 0 -924.5211795 4.733E-9 5.186E-5 8.9953719,-6.8013274,-2.1940445,2.0030594,2.2241557,0.8964547 C01 [X(C20H22O2)] 0.5088754 -0.0335086 0.5359848 @ -0.000145865 0.000039162 0.000094314 -0.000046557 0.000006477 0.000176806 0.000096707 -0.000059851 0.000118763 0.000046910 0.000043259 -0.000099879 -0.000258894 0.000054255 -0.000028694 -0.000019729 0.000006914 0.000002487 -0.000044137 0.000030306 -0.000051729 0.000040485 -0.000071777 0.000058837 0.000197693 -0.000025344 -0.000275152 0.000069608 -0.000035388 0.000041965 -0.000034175 0.000034199 -0.000020641 -0.000042064 0.000082456 -0.000056461 0.000059676 -0.000045608 -0.000015206 -0.000012609 -0.000018025 0.000009578 0.000029393 0.000037971 0.000047672 -0.000003117 0.000003670 -0.000009127 -0.000002223 0.000009739 -0.000031379 0.000000362 -0.000008079 0.000014304 0.000002341 0.000001148 0.000009569 0.000001696 0.000002036 -0.000016000 -0.000005844 -0.000000645 -0.000001901 -0.000008319 0.000000561 0.000000735 -0.000005688 -0.000022001 -0.000018588 0.000057177 0.000007947 0.000009510 0.000001600 0.000007641 -0.000005068 -0.000000133 0.000000480 -0.000009250 -0.000010083 -0.000001613 -0.000005339 0.000019082 -0.000002675 0.000003821 0.000002455 -0.000001500 0.000016555 0.000009471 -0.000019387 0.000003408 -0.000021627 0.000015657 -0.000007277 0.000001450 -0.000008754 0.000006199 0.000013682 0.000002330 0.000011530 0.000005502 -0.000007092 -0.000003100 -0.000015644 -0.000021718 0.000009781 0.000017625 -0.000034461 0.000018920 0.000009268 0.000009713 0.000026559 -0.000001486 0.000000082 -0.000002819 0.000000726 -0.000007747 -0.000017766 -0.000002165 -0.000002756 0.000000077 -0.000000630 0.000000967 -0.000000230 0.000000175 -0.000001368 -0.000002100 -0.000001123 -0.000000420 0.000000020 -0.000000975 -0.000000759 -0.000003701 272.21279999999985 AuxInfo=1/0/N:11,12,6,7,22,21,20,19,17,15,8,14,10,18,16,13,4,5,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:44OO1CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s16s17;s16;s18;s19;s20s21;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229125 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:11,12,6,7,22,21,20,19,17,15,8,14,10,18,16,13,4,5,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:44OO1CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s16s17;s16;s18;s19;s20s21;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12570.inp" -scrdir="/scratch/" chk=000229125-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229125 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 16 16 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 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000220 0.000059 0.081488 0.026093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.8864485743 264 616 264 79 79 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 44 44 44 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 0 272.21279999999985 AuxInfo=1/0/N:11,12,6,7,22,21,20,19,17,15,8,14,10,18,16,13,4,5,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:44OO1CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s16s17;s16;s18;s19;s20s21;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366356 0.000000 3.737642 3.196487 0.000000 3.759036 3.052775 1.535085 0.000000 2.352808 2.448731 1.564458 1.574023 0.000000 4.318486 3.125076 1.527163 2.622156 2.673288 0.000000 4.668657 4.636560 1.528667 2.649784 2.612687 2.557520 0.000000 4.721709 4.391435 2.668527 1.484765 2.648662 3.928336 3.129874 0.000000 1.418837 1.255319 2.670541 2.616381 1.478213 3.121082 3.913424 3.829695 0.000000 5.665729 5.141130 3.916519 2.549118 3.823940 4.993378 4.440689 1.367428 4.770986 0.000000 6.842265 6.594062 5.145191 3.925393 5.062829 6.326732 5.329638 2.508546 6.109423 1.519902 0.000000 6.023518 5.027223 4.589964 3.121440 4.444591 5.328899 5.456922 2.558655 5.008505 1.518177 2.556711 0.000000 1.428162 2.962533 5.060779 5.055988 3.738067 5.408986 6.042428 6.041402 2.532801 6.868223 8.051666 7.040841 0.000000 2.361868 4.326623 6.057105 6.074256 4.672740 6.562557 6.821027 6.879262 3.717405 7.709628 8.737926 8.014756 1.396539 0.000000 2.540232 2.897419 5.663918 5.624754 4.517691 5.677918 6.841558 6.756445 3.082183 7.473042 8.772190 7.376008 1.433800 2.468181 0.000000 3.700707 5.364212 7.405860 7.410577 6.046135 7.785209 8.211108 8.239979 4.968115 9.002340 10.031651 9.192326 2.452511 1.429272 2.867150 0.000000 3.778803 4.251131 7.049490 7.008283 5.888932 7.016281 8.192406 8.101597 4.470951 8.765420 10.028513 8.605667 2.433197 2.829234 1.396255 2.478313 0.000000 4.264867 5.337739 7.847365 7.825872 6.572171 7.990025 8.834463 8.794845 5.281159 9.488183 10.635687 9.465775 2.841388 2.481685 2.474093 1.450191 1.432536 0.000000 4.866226 6.730159 8.531303 8.549801 7.150186 9.016246 9.185800 9.254438 6.217965 10.013572 10.917628 10.300644 3.776464 2.506220 4.302590 1.435741 3.785537 2.485535 0.000000 5.697298 6.685864 9.269692 9.243607 8.005544 9.357874 10.254057 10.203332 6.701760 10.854115 11.982897 10.771978 4.275204 3.786393 3.792104 2.486324 2.511291 1.434041 2.841649 0.000000 6.125933 7.802734 9.816759 9.825102 8.449391 10.207685 10.521819 10.564830 7.424410 11.279040 12.198730 11.473877 4.913194 3.776925 5.139549 2.460766 4.281891 2.849786 1.396224 2.452542 0.000000 6.478960 7.785361 10.150454 10.138660 8.829463 10.363347 11.009839 10.998251 7.635524 11.666124 12.694420 11.691704 5.117000 4.282806 4.934661 2.853814 3.782100 2.460572 2.455220 1.396583 1.432828 0.000000 3.998868 2.651273 2.207728 1.096263 2.221586 2.702699 3.547537 2.198252 2.686361 2.785281 4.293505 2.778270 5.113137 6.277083 5.410231 7.515543 6.768549 7.735307 8.750879 9.115358 9.951222 10.116613 0.000000 2.407491 3.340890 2.262619 2.286313 1.092965 3.562139 2.719689 2.832874 2.167783 4.036620 5.030667 4.909487 3.823063 4.455718 4.879796 5.880545 6.173261 6.632273 6.818956 8.055462 8.175807 8.726200 3.130904 0.000000 5.391555 4.062532 2.165705 3.089890 3.560144 1.106402 2.824428 4.170790 4.149824 5.108079 6.364160 5.409461 6.497596 7.660048 6.719343 8.886296 8.050644 9.066132 10.120076 10.424981 11.312303 11.452840 3.102606 4.404126 0.000000 4.102140 2.382234 2.191922 2.767549 2.829322 1.102218 3.518413 4.200588 2.794476 5.094917 6.542684 5.133998 5.013380 6.290196 5.040512 7.418572 6.352761 7.450499 8.733679 8.783792 9.854331 9.878582 2.437669 3.870043 1.792607 0.000000 4.395677 3.526786 2.181342 3.524376 3.150450 1.106577 2.805914 4.811407 3.440017 5.972054 7.259720 6.388292 5.382825 6.453063 5.664462 7.623374 6.930826 7.839940 8.809925 9.172084 9.974860 10.139889 3.712409 3.880248 1.788502 1.787039 0.000000 4.760429 4.932137 2.173912 3.544453 3.107574 2.779652 1.105724 4.180044 4.188489 5.514809 6.403174 6.495883 6.042273 6.739754 6.854020 8.083307 8.144515 8.725116 9.008783 10.111741 10.322453 10.826927 4.368797 3.133129 3.138769 3.791242 2.571501 0.000000 4.698896 5.072985 2.205307 2.839900 2.733790 3.525286 1.103553 2.872214 4.159988 4.171620 4.834155 5.398682 6.110540 6.723207 7.080050 8.144169 8.407052 8.913677 9.006257 10.333526 10.379165 10.986600 3.894671 2.431074 3.853860 4.374441 3.806948 1.782935 0.000000 5.688323 5.361067 2.175381 3.105167 3.511753 2.853294 1.106425 3.375677 4.799423 4.522514 5.302799 5.519584 7.056701 7.892754 7.769490 9.278465 9.137653 9.850837 10.278689 11.271402 11.609613 12.066915 3.880850 3.722891 2.672763 3.863887 3.208107 1.789265 1.786004 0.000000 4.986832 5.072730 2.887350 2.202651 2.931532 4.313306 2.800624 1.099948 4.301113 2.111184 2.664281 3.527666 6.369072 7.048152 7.257466 8.450809 8.591558 9.157226 9.352599 10.572976 10.707342 11.266952 3.143507 2.752997 4.551117 4.802188 5.039076 3.815318 2.205516 3.063358 0.000000 7.057721 6.946545 5.906851 4.580396 5.568663 7.114047 6.191318 3.241996 6.461914 2.177929 1.108492 2.832983 8.157060 8.752512 8.877498 9.974814 10.053656 10.587801 10.795270 11.881621 12.033656 12.540609 4.866970 5.464560 7.251604 7.227117 8.041518 7.235795 5.630293 6.281898 3.436689 0.000000 7.780421 7.301415 5.745382 4.582176 5.883399 6.782970 5.891540 3.248590 6.933333 2.179240 1.108498 2.827037 8.995629 9.751494 9.635569 11.043997 10.908198 11.588666 11.970395 12.937187 13.243871 13.696137 4.827265 5.956524 6.648422 7.004190 7.761201 6.986242 5.501269 5.668914 3.451116 1.776407 0.000000 6.891711 6.928881 5.106568 4.116390 5.070425 6.415136 4.987936 2.632759 6.274397 2.187457 1.103894 3.515657 8.169403 8.748142 9.032306 10.086035 10.301151 10.814858 10.889076 12.180150 12.212452 12.814058 4.726463 4.845806 6.469457 6.793210 7.246558 6.010532 4.324760 4.964658 2.312428 1.790674 1.790604 0.000000 7.033113 5.853987 5.211169 3.869160 5.323675 5.800243 5.986441 3.273569 5.934396 2.171607 2.832685 1.108365 8.060652 9.078476 8.327021 10.254197 9.559775 10.479673 11.386122 11.778419 12.552100 12.734943 3.472693 5.836473 5.675885 5.633140 6.894962 7.049314 5.999875 5.852417 4.162910 3.207745 2.651851 3.839637 0.000000 6.269994 5.454664 5.429983 3.905048 5.016845 6.229227 6.316940 3.288185 5.424045 2.168668 2.804710 1.108001 7.158733 8.038575 7.484477 9.134860 8.618115 9.405028 10.182938 10.651051 11.306986 11.523946 3.568869 5.371897 6.412539 5.955451 7.256179 7.335368 6.148568 6.478697 4.167953 2.627773 3.154888 3.822458 1.775766 0.000000 5.435548 4.124794 4.142404 2.731103 3.980299 4.656275 5.256215 2.741933 4.309158 2.203216 3.525939 1.101474 6.375396 7.465949 6.559102 8.601829 7.790858 8.752069 9.796428 10.050707 10.932326 11.049775 2.049365 4.644670 4.808351 4.286929 5.713725 6.215380 5.377323 5.397173 3.829889 3.841283 3.852869 4.373139 1.787066 1.783400 0.000000 2.523341 4.798379 5.966370 6.009140 4.570269 6.678230 6.517745 6.644997 3.937879 7.523020 8.416943 8.019446 2.153612 1.094807 3.452056 2.196949 3.923749 3.480943 2.758926 4.678399 4.148124 4.941722 6.391431 4.104216 7.755764 6.572201 6.565789 6.424936 6.268059 7.612358 6.652828 8.428433 9.468187 8.304078 9.097224 8.049382 7.597132 0.000000 2.810015 2.207001 5.245586 5.183870 4.288138 5.058642 6.557796 6.420002 2.812798 7.090686 8.479051 6.857004 2.192409 3.447566 1.089765 3.956737 2.173237 3.466502 5.392280 4.681931 6.206478 5.910557 4.800387 4.879402 6.033800 4.280271 5.132597 6.636801 6.926256 7.388636 7.037990 8.654230 9.257105 8.822711 7.730418 7.046258 5.945427 4.338464 0.000000 4.684704 4.702093 7.682203 7.624510 6.629016 7.476205 8.909152 8.775715 5.164349 9.373021 10.688142 9.063296 3.429100 3.925704 2.154931 3.469881 1.096472 2.184045 4.665202 2.740233 4.922485 4.130190 7.251140 7.033673 8.453658 6.703990 7.402234 8.872162 9.210448 9.797292 9.351493 10.716401 11.511954 11.038929 9.956980 9.071698 8.179177 5.020183 2.498570 0.000000 4.960624 7.059632 8.486742 8.523355 7.101872 9.120565 8.982179 9.101158 6.369105 9.890037 10.681271 10.323731 4.126513 2.736677 4.941943 2.188357 4.662963 3.476463 1.096532 3.938180 2.167888 3.452635 8.853072 6.611734 10.213339 8.958368 8.911635 8.794067 8.690298 10.085127 9.077406 10.551763 11.760348 10.554055 11.421254 10.209658 9.916257 2.533715 6.012778 5.619756 0.000000 6.335618 6.982480 9.760790 9.720183 8.565770 9.708913 10.836573 10.747313 7.184100 11.351202 12.540787 11.141649 4.911838 4.663821 4.133301 3.476252 2.741435 2.185910 3.938335 1.096689 3.451035 2.168504 9.480252 8.733393 10.740692 9.042465 9.534849 10.707916 10.998254 11.813801 11.200181 12.447905 13.450841 12.810859 12.103725 11.021779 10.355373 5.630476 4.842766 2.512525 5.034866 0.000000 7.028531 8.817941 10.689156 10.705614 9.312687 11.144583 11.305842 11.372559 8.368899 12.085667 12.927374 12.342246 5.891896 4.666957 6.211062 3.454821 5.377509 3.945332 2.164243 3.438158 1.095625 2.190645 10.889462 8.952171 12.250417 10.842494 10.890560 11.081629 11.098219 12.404463 11.448022 12.726402 13.992982 12.889002 13.432555 12.144883 11.853394 4.857189 7.284956 6.000544 2.499926 4.348122 0.000000 7.562759 8.790347 11.221779 11.205954 9.911139 11.393082 12.092736 12.071018 8.695023 12.713101 13.738239 12.695042 6.188115 5.378280 5.911952 3.949220 4.673907 3.455227 3.440321 2.166278 2.191330 1.095496 11.152864 9.820582 12.476647 10.880471 11.153989 11.895313 12.079547 13.146915 12.353419 13.557017 14.736073 13.874910 13.730402 12.496784 12.042219 6.019779 6.839199 4.839869 4.348777 2.503371 2.512634 0.000000 C20H22O2 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 0 272.21279999999985 AuxInfo=1/0/N:11,12,6,7,22,21,20,19,17,15,8,14,10,18,16,13,4,5,9,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:44OO1CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s15;s16s17;s16;s18;s19;s20s21;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5860260 0.1001777 0.0965760 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= 15576 NPrTT= 79134 LenC2= 12567 LenP2D= 38848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.078297382557 -924.085980743797 -0.007683361241 -924.328603705771 -0.242622961974 -923.593434159500 0.735169546271 -924.463092587251 -0.869658427751 -924.514725313073 -0.051632725822 -924.520815632772 -0.006090319699 -924.521032090716 -0.000216457945 -924.521056211896 -0.000024121179 -924.521173570048 -0.000117358152 -924.521178309141 -0.000004739093 -924.521175274647 0.000003034494 -924.521179326242 -0.000004051595 -924.521179410708 -0.000000084466 -924.521179412277 -0.000000001569 -924.521179412417 -0.000000000139 -924.521179412454 -0.000000000037 -924.521179412441 0.000000000013 -924.521179412 18 9.197542102474e+02 -5.390280352027e+03 1.926118513793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 7.68D+02 1.55D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.81D+02 3.61D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.47D-01 7.62D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.31D-04 1.02D-03. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.01D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.46D-12 2.35D-07. 1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.56D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.405 -7.719 176.459 -9.358 13.637 200.244 604.237 -28.401 293.743 -32.406 51.207 423.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5110.800S Sat Jan 6 01:33:53 2018 -18.81340 -18.75988 -10.03305 -9.97163 -9.93367 -9.92082 -9.92006 -9.91793 -9.91658 -9.91117 -9.90931 -9.90797 -9.90718 -9.90713 -9.90682 -9.90671 -9.90630 -9.89587 -9.89332 -9.88900 -9.88872 -9.88303 -1.00862 -0.93908 -0.80627 -0.79598 -0.74870 -0.73100 -0.70528 -0.68431 -0.66720 -0.65876 -0.63687 -0.62473 -0.62248 -0.60335 -0.56815 -0.55139 -0.54027 -0.51400 -0.49589 -0.48004 -0.46256 -0.45183 -0.44084 -0.42486 -0.42245 -0.40886 -0.40531 -0.40254 -0.39641 -0.38338 -0.38235 -0.37974 -0.37558 -0.37078 -0.36701 -0.35389 -0.35038 -0.34575 -0.33987 -0.33865 -0.33575 -0.32775 -0.32117 -0.31400 -0.31309 -0.30772 -0.30675 -0.29208 -0.28844 -0.28076 -0.27307 -0.25362 -0.24767 -0.22685 -0.21616 -0.19505 -0.19079 -0.07357 -0.05821 -0.03241 -0.01086 -0.00663 0.05322 0.06216 0.08057 0.08487 0.09398 0.09944 0.10632 0.10849 0.11476 0.11756 0.11855 0.12582 0.12810 0.13019 0.13213 0.13648 0.14015 0.14180 0.14667 0.15352 0.15966 0.16699 0.17273 0.18111 0.18155 0.18853 0.19315 0.20206 0.20243 0.20676 0.20887 0.21321 0.21732 0.22561 0.22633 0.23611 0.23735 0.23905 0.24541 0.24761 0.25198 0.25707 0.26278 0.26778 0.27952 0.28619 0.28968 0.29078 0.29994 0.30584 0.31437 0.32649 0.32873 0.33129 0.33422 0.34355 0.34899 0.35892 0.35952 0.36035 0.36245 0.36656 0.36875 0.37343 0.37822 0.38227 0.38653 0.38858 0.39963 0.40548 0.40794 0.41083 0.41407 0.41796 0.42421 0.42552 0.42943 0.44124 0.44446 0.44613 0.45686 0.46438 0.47416 0.48421 0.49410 0.50139 0.51091 0.52444 0.53193 0.54254 0.54559 0.55389 0.56160 0.56636 0.57744 0.60771 0.61107 0.61468 0.62312 0.63895 0.64609 0.66279 0.67407 0.69633 0.70716 0.73158 0.74499 0.76416 0.77079 0.79206 0.81390 0.83698 0.84560 0.86274 0.87442 0.88977 0.89684 0.90798 0.93333 0.94102 0.95241 0.96710 0.97815 0.97929 0.98577 0.99885 1.02057 1.03237 1.04063 1.04817 1.05272 1.06168 1.07105 1.08762 1.10077 1.11705 1.12714 1.14501 1.14641 1.15981 1.16740 1.17993 1.19275 1.19876 1.22348 1.24109 1.28834 1.29005 1.31434 1.32274 1.34125 1.37274 1.42112 1.43004 1.46545 1.47147 1.69815 1.77155 22.26111 22.35703 22.43908 22.46229 22.52768 22.54996 22.56780 22.58337 22.60246 22.63464 22.64295 22.65567 22.66820 22.67237 22.67853 22.69156 22.74258 22.76191 22.77083 22.78729 41.51708 41.56770 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 O O 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 H H H -0.302023 -0.253236 0.309108 -0.254618 -0.404365 -0.746582 -0.735471 -0.268529 0.230638 0.360807 -0.791160 -0.794277 0.373002 -0.613216 -0.330212 0.397846 -0.411180 0.379462 -0.411858 -0.407459 -0.241633 -0.244386 0.258854 0.271896 0.213671 0.262038 0.210772 0.224223 0.212990 0.221894 0.197816 0.219509 0.217554 0.227731 0.220693 0.222724 0.236705 0.263401 0.304963 0.237524 0.239079 0.239653 0.227820 0.227830 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 O O C C C C C C C C C C C C C C C C C C C C -0.302023 -0.253236 0.309108 0.004236 -0.132469 -0.060101 -0.076364 -0.070713 0.230638 0.360807 -0.126366 -0.114154 0.373002 -0.349815 -0.025249 0.397846 -0.173655 0.379462 -0.172779 -0.167805 -0.013813 -0.016556 0.00000 -5.02617646e-01 -2.20956299e-01 -4.95840713e-01 3.76405322e+02 -7.71895481e+00 1.76458556e+02 -9.35823810e+00 1.36372297e+01 2.00243594e+02 -7.5813 -3.6046 -0.0011 -0.0008 -0.0004 9.4416 9.9679 16.7414 29.0008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6420 16.5463 28.9500 50.7787 71.8385 76.6009 109.3559 120.1652 138.5763 157.6053 168.7813 177.0228 181.0215 184.4583 204.0936 228.3071 251.6146 273.3201 293.8907 309.9735 337.7719 351.3006 374.3514 403.3382 406.5674 416.5309 452.2470 478.1990 490.1814 506.4718 513.2529 521.4020 530.9496 613.8449 621.7615 647.7988 692.0720 710.1600 720.6263 757.8590 761.1638 779.0204 810.8247 821.0001 832.9134 854.7915 861.9210 873.0764 882.1137 909.9944 931.5993 949.8506 956.1614 961.6041 967.7638 977.8118 985.3639 990.2168 991.5515 1008.1287 1022.0973 1035.3156 1051.6340 1076.0666 1082.0951 1101.3929 1115.2473 1124.3567 1146.7048 1160.8532 1165.4112 1172.8447 1195.4832 1234.4190 1242.2922 1245.9061 1273.0191 1288.5355 1325.9658 1352.8003 1364.6424 1389.3756 1391.0924 1400.9050 1402.1130 1405.9233 1417.0797 1422.9015 1438.3556 1455.1359 1457.3486 1463.8479 1466.6688 1470.7039 1472.2092 1476.2632 1484.5097 1489.3096 1510.1579 1578.3813 1601.0286 1624.1035 1642.4604 1684.4267 2957.1628 2966.0670 2975.2397 2979.0460 3028.5452 3033.7292 3058.9152 3067.3865 3077.8898 3082.1284 3092.0066 3097.0929 3098.1523 3120.4704 3122.3354 3126.0806 3132.1165 3143.1039 3153.1197 3156.5283 3162.2669 3211.7865 4.0905 4.5402 3.0208 5.2632 4.6237 4.0843 2.0456 1.3388 3.1499 3.0075 2.2886 1.4884 2.7035 1.6305 2.0944 1.3848 3.4805 2.9196 5.3235 4.9317 2.9330 3.3952 2.5700 3.2202 3.6508 2.5984 2.4475 2.4777 3.4377 3.2213 6.7372 4.7605 3.6425 5.3257 4.9869 3.0390 6.8074 6.4395 6.0447 1.3008 4.8995 2.4829 3.6237 3.3710 1.2988 1.9883 3.2668 1.5238 3.4527 1.7517 4.5254 1.4020 1.6138 1.3824 1.9028 1.6190 1.3353 1.2533 1.3507 1.5553 2.2437 1.7037 1.6454 1.4173 1.5468 2.5045 1.8491 1.8059 1.6193 1.3657 2.6389 1.0819 2.0272 2.6664 1.9423 1.6982 1.7576 1.7942 1.7041 1.8399 1.7436 1.2492 1.2705 1.2601 1.3060 5.2161 2.0558 3.3848 3.7315 1.0498 2.4532 1.0521 1.0529 1.0518 1.0455 1.0873 1.1179 1.0785 3.7183 7.4584 5.9244 9.4666 7.0362 6.3291 1.0373 1.0391 1.0370 1.0365 1.0969 1.0963 1.0991 1.0988 1.0982 1.0975 1.0895 1.0962 1.0983 1.0856 1.0875 1.0889 1.0908 1.0951 1.0921 1.0892 1.1004 1.0943 0.0001 0.0007 0.0015 0.0080 0.0141 0.0141 0.0144 0.0114 0.0356 0.0440 0.0384 0.0275 0.0522 0.0327 0.0514 0.0425 0.1298 0.1285 0.2709 0.2792 0.1972 0.2469 0.2122 0.3087 0.3556 0.2656 0.2949 0.3338 0.4867 0.4869 1.0457 0.7625 0.6050 1.1823 1.1359 0.7514 1.9210 1.9134 1.8495 0.4402 1.6725 0.8878 1.4036 1.3387 0.5309 0.8560 1.4299 0.6844 1.5829 0.8546 2.3140 0.7453 0.8693 0.7531 1.0500 0.9120 0.7639 0.7241 0.7824 0.9313 1.3810 1.0759 1.0722 0.9670 1.0671 1.7900 1.3551 1.3451 1.2545 1.0843 2.1117 0.8768 1.7070 2.3939 1.7661 1.5531 1.6782 1.7552 1.7653 1.9839 1.9131 1.4208 1.4486 1.4571 1.5128 6.0746 2.4324 4.0377 4.5485 1.3097 3.0698 1.3283 1.3344 1.3404 1.3351 1.3962 1.4515 1.4094 4.9962 10.9476 8.9473 14.7120 11.1835 10.5803 5.3443 5.3860 5.4082 5.4197 5.9278 5.9446 6.0593 6.0915 6.1299 6.1427 6.1372 6.1952 6.2110 6.2281 6.2463 6.2695 6.3048 6.3739 6.3972 6.3941 6.4832 6.6511 0.0969 0.5051 0.1824 0.2696 0.6893 1.4339 0.7768 0.2385 0.7353 0.0511 0.5997 1.9110 1.9083 1.4067 0.6236 0.7436 0.6061 2.2833 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