Gaussian 09 GINC-KIMIK2062 CBGUSER 000050882 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24542.inp" -scrdir="/scratch/" chk=000050882.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050882 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 14 15 15 5 6 10 18 20 7 11 21 8 12 22 9 23 24 9 25 26 27 28 13 29 30 31 32 33 34 35 36 14 37 38 39 40 16 17 18 19 41 42 20 43 44 1.421 1.362 1.2212 1.4799 1.4789 1.4633 1.3519 1.3519 1.538 1.5376 1.095 1.5412 1.5368 1.0975 1.5221 1.0984 1.0966 1.5223 1.0969 1.0985 1.096 1.0958 1.5253 1.0957 1.0939 1.0941 1.0961 1.0937 1.0944 1.0961 1.0958 1.5228 1.0936 1.0985 1.0958 1.0956 1.4847 1.3741 1.3692 1.3905 1.0855 1.0847 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 14 5 5 6 18 3 3 3 7 7 11 3 3 3 8 8 12 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 13 13 29 5 5 5 31 31 32 6 6 6 34 34 35 10 10 10 14 14 37 1 1 1 13 13 39 1 1 2 15 15 17 16 16 19 4 4 16 17 17 20 4 4 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 6 10 10 20 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 2 16 16 17 18 18 19 41 41 16 42 42 20 43 43 19 44 44 116.0769 113.3816 111.6611 113.3062 116.3694 110.2638 115.0523 109.7682 111.0153 103.2843 106.7349 110.4047 112.8353 109.9111 107.9241 108.4487 107.1669 112.2499 109.0444 110.5275 108.8316 109.6205 106.3781 112.331 110.0144 109.7466 108.9112 109.0007 106.6682 110.0793 110.2479 109.899 109.8444 109.8708 106.8463 110.3124 112.204 111.4046 110.484 106.6133 105.5894 111.718 110.2265 112.6723 106.5711 108.1216 107.245 111.9703 110.663 111.4439 106.3177 108.6535 107.5611 111.5203 113.282 106.955 111.0582 108.1853 105.4426 108.8664 107.6944 112.6162 108.9728 110.933 107.6442 125.9469 110.7905 123.2626 119.8846 119.9034 120.212 118.5879 122.5661 118.8414 122.883 114.667 122.4498 117.9053 121.0221 121.0723 124.0424 115.1767 120.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 20 20 18 18 3 3 3 11 11 11 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 12 12 12 22 22 22 3 3 3 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 10 10 10 37 37 37 38 38 38 1 1 2 2 15 15 18 18 15 15 17 17 16 16 41 41 17 17 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 18 18 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 39 40 2 16 7 11 21 7 11 21 8 12 22 8 12 22 13 29 30 13 29 30 16 42 19 44 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 14 37 38 14 37 38 14 37 38 1 39 40 1 39 40 1 39 40 17 18 17 18 19 41 19 41 4 42 4 42 20 43 20 43 4 44 4 44 149.9975 -91.9903 26.5364 0.0073 -179.9398 -56.8203 69.6598 -169.9597 173.722 -59.7978 60.5826 56.4505 177.3094 -63.1433 -174.9316 -54.0727 65.4746 -61.4302 62.2204 -179.6303 169.0727 -67.2767 50.8725 0.0104 179.836 -0.0116 179.9326 54.9499 -65.7254 177.6733 -73.7601 165.5645 48.9633 172.1829 51.5076 -65.0937 65.4579 -176.2523 -56.4956 -168.4475 -50.1577 69.599 -56.5742 61.7156 -178.5277 -54.2246 -175.7262 67.2028 -177.9704 60.528 -56.543 66.2491 -55.2525 -172.3235 71.9867 -169.593 -49.9511 -165.7508 -47.3304 72.3115 -49.1335 69.2868 -171.0712 -53.3359 68.0018 -174.48 67.4623 -171.2001 -53.6818 -176.5701 -55.2325 62.2858 52.9316 -68.6468 174.0925 175.0615 53.4832 -63.7775 -68.9216 169.5001 52.2393 -59.1073 67.0608 -177.2026 176.2511 -57.5809 58.1557 61.9936 -171.8383 -56.1017 -60.6414 -177.8435 63.8181 171.978 54.7759 -63.5625 56.7127 -60.4894 -178.8278 29.9507 -150.0573 -149.9982 29.9938 179.9976 0.7899 0.0056 -179.2021 -179.9999 0.188 -0.0078 -179.82 -0.0065 -179.806 179.2312 -0.5683 0.01 -179.9313 179.8094 -0.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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= 14196 NPrTT= 71368 LenC2= 12617 LenP2D= 40071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.40D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00263 0.00304 0.00376 0.00469 0.00548 0.00609 0.00664 0.00787 0.00977 0.01624 0.01977 0.02224 0.02270 0.02280 0.02311 0.02328 0.02370 0.02430 0.02440 0.02451 0.02904 0.03611 0.03909 0.04083 0.04475 0.04563 0.04747 0.04836 0.04886 0.04996 0.05091 0.05274 0.05309 0.05391 0.05501 0.05554 0.05687 0.05749 0.05772 0.05894 0.06100 0.06327 0.07292 0.07942 0.08193 0.08337 0.08496 0.09075 0.09450 0.11385 0.11616 0.12424 0.12904 0.13422 0.13543 0.14542 0.15214 0.15941 0.15985 0.15997 0.16003 0.16004 0.16011 0.16024 0.16045 0.16080 0.17599 0.17900 0.20191 0.21466 0.21855 0.22028 0.23084 0.23231 0.23533 0.24646 0.24945 0.26451 0.26557 0.27119 0.27823 0.28665 0.28885 0.29061 0.29528 0.29736 0.30203 0.31789 0.32705 0.33714 0.33860 0.33868 0.33926 0.34014 0.34036 0.34073 0.34105 0.34118 0.34146 0.34155 0.34168 0.34190 0.34233 0.34323 0.34342 0.34369 0.34446 0.34463 0.34585 0.34933 0.35376 0.35414 0.35466 0.35549 0.36068 0.39206 0.41926 0.44289 0.46235 0.48650 0.50253 0.51570 0.53890 0.54522 0.92176 RFO step: Lambda=-1.45681742D-07. 1 2 3 0.00228339 0.00000218 0.00000000 0.00000100 0.00000009 0.00000009 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 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 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.83191 2.63429 2.37329 2.83423 2.83335 2.80104 2.57640 2.58572 2.92646 2.94604 2.09312 2.93246 2.91948 2.11854 2.91509 2.09292 2.09254 2.91431 2.09293 2.09530 2.09471 2.09140 2.92888 2.11214 2.08004 2.08890 2.08944 2.08620 2.08682 2.08862 2.08963 2.88473 2.09242 2.09225 2.08754 2.08598 2.82180 2.67938 2.68457 2.66538 2.06619 2.06959 2.67409 2.06788 2.07128 2.02201 1.98386 1.98207 2.03038 2.04458 1.91292 2.00151 1.85649 1.95276 1.86581 1.86623 1.90430 1.96226 1.93445 1.90124 1.88072 1.87884 1.94922 1.89008 1.90879 1.90087 1.93458 1.87838 1.96936 1.89600 1.88186 1.92586 1.91084 1.87719 1.91516 1.92452 1.92347 1.91812 1.92364 1.85832 1.97124 1.97365 1.89075 1.89231 1.86885 1.86099 1.94591 1.91719 1.95951 1.87691 1.88141 1.87977 1.97743 1.90486 1.92645 1.86842 1.89626 1.88763 1.97296 1.93700 1.89694 1.88019 1.91475 1.85857 1.86919 1.88638 1.88447 1.96836 1.93901 1.91334 2.15199 1.95241 2.17879 2.14582 2.07005 2.06731 2.07105 2.08859 2.12355 2.15529 2.04062 2.08728 2.07302 2.11375 2.09641 2.15512 2.01865 2.10941 -3.13849 -1.01317 1.05528 0.02106 -3.12272 -1.02344 1.18970 -3.03462 2.88584 -1.18421 0.87466 1.00109 3.11229 -1.06717 -2.93037 -0.81917 1.28455 -1.22521 0.93204 2.99086 2.70546 -1.42047 0.63835 0.00036 -3.14134 -0.00086 3.14081 0.97993 -1.11308 3.12785 -1.26047 2.92971 0.88745 2.98515 0.89215 -1.15011 0.97859 3.05742 -1.13464 -3.11206 -1.03323 1.05790 -1.07475 1.00407 3.09520 -0.95235 -3.09367 1.16006 -3.10039 1.04148 -0.98799 1.14923 -0.99209 -3.02155 1.29477 -2.90847 -0.83620 -2.87546 -0.79552 1.27676 -0.84070 1.23924 -2.97167 -0.94406 1.17115 -3.06546 1.14259 -3.02538 -0.97881 -3.07724 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0.00041 0.00020 0.00029 0.00031 0.00010 0.00019 0.00012 0.00010 0.00005 -0.00013 -0.00015 -0.00019 -0.00027 -0.00029 -0.00033 0.00029 0.00030 0.00036 0.00037 0.00038 0.00044 0.00031 0.00033 0.00038 -0.00041 -0.00040 -0.00039 -0.00031 -0.00030 -0.00029 -0.00021 -0.00020 -0.00019 -0.00029 -0.00024 -0.00023 -0.00012 -0.00007 -0.00006 -0.00009 -0.00004 -0.00003 -0.00012 -0.00021 -0.00024 -0.00016 -0.00026 -0.00028 -0.00023 -0.00032 -0.00035 -0.00008 0.00048 0.00046 -0.00020 0.00036 0.00034 -0.00025 0.00031 0.00030 0.00023 0.00061 -0.00011 -0.00033 0.00004 -0.00068 -0.00026 0.00012 -0.00061 -0.00162 -0.00167 -0.00144 -0.00150 0.00012 0.00024 0.00017 0.00029 0.00007 0.00005 0.00002 0.00000 -0.00022 -0.00030 -0.00035 -0.00043 0.00009 0.00018 0.00017 0.00026 2.83253 2.63403 2.37320 2.83440 2.83340 2.80101 2.57644 2.58577 2.92637 2.94596 2.09314 2.93246 2.91949 2.11858 2.91505 2.09295 2.09256 2.91429 2.09294 2.09531 2.09475 2.09141 2.92884 2.11218 2.08008 2.08892 2.08946 2.08624 2.08684 2.08862 2.08965 2.88483 2.09242 2.09229 2.08752 2.08589 2.82203 2.67928 2.68454 2.66548 2.06621 2.06959 2.67409 2.06790 2.07129 2.02197 1.98383 1.98224 2.02984 2.04457 1.91277 2.00168 1.85658 1.95255 1.86566 1.86648 1.90443 1.96211 1.93437 1.90129 1.88079 1.87883 1.94922 1.89015 1.90864 1.90100 1.93457 1.87834 1.96938 1.89595 1.88193 1.92587 1.91084 1.87713 1.91514 1.92460 1.92338 1.91813 1.92366 1.85833 1.97135 1.97366 1.89067 1.89236 1.86864 1.86110 1.94604 1.91719 1.95954 1.87683 1.88136 1.87972 1.97740 1.90487 1.92646 1.86843 1.89625 1.88763 1.97283 1.93734 1.89678 1.88051 1.91448 1.85848 1.86885 1.88617 1.88417 1.96854 1.93939 1.91357 2.15229 1.95222 2.17867 2.14574 2.07007 2.06737 2.07103 2.08880 2.12335 2.15527 2.04054 2.08738 2.07301 2.11366 2.09651 2.15512 2.01861 2.10946 -3.13876 -1.01354 1.05491 0.02075 -3.12285 -1.02352 1.18935 -3.03450 2.88643 -1.18388 0.87546 1.00091 3.11216 -1.06748 -2.93092 -0.81967 1.28388 -1.22268 0.93473 2.99362 2.70844 -1.41733 0.64156 0.00021 -3.14148 -0.00076 3.14083 0.98029 -1.11293 3.12808 -1.26006 2.92991 0.88774 2.98546 0.89225 -1.14993 0.97871 3.05751 -1.13459 -3.11218 -1.03338 1.05771 -1.07502 1.00379 3.09487 -0.95206 -3.09336 1.16042 -3.10003 1.04185 -0.98755 1.14954 -0.99176 -3.02116 1.29437 -2.90887 -0.83658 -2.87577 -0.79582 1.27647 -0.84090 1.23904 -2.97185 -0.94435 1.17091 -3.06570 1.14247 -3.02545 -0.97887 -3.07733 -0.96207 1.08451 0.93754 -1.18161 3.05872 3.06203 0.94288 -1.09998 -1.15841 3.00562 0.96277 -0.98857 1.12671 -3.11825 3.09299 -1.07491 0.96330 1.09110 -3.07680 -1.03859 -1.16124 3.04933 0.89247 2.97481 0.90219 -1.25466 0.95848 -1.11414 3.01219 0.01866 -3.12521 -3.12498 0.01434 3.13836 -0.00459 -0.00096 3.13927 -3.13876 0.00292 0.00065 -3.14085 0.00045 -3.14129 -3.13975 0.00169 0.00044 -3.14115 -3.14100 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.007533 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.413756e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 14 15 15 5 6 10 18 20 7 11 21 8 12 22 9 23 24 9 25 26 27 28 13 29 30 31 32 33 34 35 36 14 37 38 39 40 16 17 18 19 41 42 20 43 44 1.4986 1.394 1.2559 1.4998 1.4993 1.4822 1.3634 1.3683 1.5486 1.559 1.1076 1.5518 1.5449 1.1211 1.5426 1.1075 1.1073 1.5422 1.1075 1.1088 1.1085 1.1067 1.5499 1.1177 1.1007 1.1054 1.1057 1.104 1.1043 1.1052 1.1058 1.5265 1.1073 1.1072 1.1047 1.1039 1.4932 1.4179 1.4206 1.4105 1.0934 1.0952 1.4151 1.0943 1.0961 -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|-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 A82 A83 14 5 5 6 18 3 3 3 7 7 11 3 3 3 8 8 12 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 13 13 29 5 5 5 31 31 32 6 6 6 34 34 35 10 10 10 14 14 37 1 1 1 13 13 39 1 1 2 15 15 17 16 16 19 4 4 16 17 17 20 4 4 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 6 10 10 20 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 2 16 16 17 18 18 19 41 41 16 42 42 20 43 43 19 44 44 115.8528 113.6667 113.5643 116.3321 117.1456 109.6024 114.6778 106.3693 111.8847 106.9029 106.9271 109.1082 112.429 110.8359 108.9331 107.7572 107.6499 111.6823 108.2937 109.3656 108.9118 110.8433 107.623 112.836 108.6327 107.8224 110.3439 109.483 107.5551 109.7305 110.267 110.2065 109.9004 110.2167 106.4739 112.9435 113.0821 108.3319 108.4216 107.0771 106.627 111.4923 109.8471 112.2715 107.5391 107.7966 107.7027 113.2981 109.1402 110.3774 107.0527 108.6477 108.1534 113.0424 110.9817 108.6868 107.7272 109.7071 106.4883 107.0968 108.0818 107.9721 112.7785 111.0971 109.6261 123.2997 111.8646 124.8355 122.9462 118.6053 118.4484 118.6624 119.6673 121.6703 123.4888 116.9187 119.5924 118.7755 121.1092 120.1154 123.4793 115.6602 120.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 14 14 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 20 20 18 18 3 3 3 11 11 11 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 12 12 12 22 22 22 3 3 3 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 10 10 10 37 37 37 38 38 38 1 1 2 2 15 15 18 18 15 15 17 17 16 16 41 41 17 17 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 14 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 18 18 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 39 40 2 16 7 11 21 7 11 21 8 12 22 8 12 22 13 29 30 13 29 30 16 42 19 44 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 14 37 38 14 37 38 14 37 38 1 39 40 1 39 40 1 39 40 17 18 17 18 19 41 19 41 4 42 4 42 20 43 20 43 4 44 4 -179.8224 -58.0506 60.4628 1.2064 -178.9188 -58.6391 68.1647 -173.871 165.3463 -67.85 50.1143 57.3583 178.3213 -61.1445 -167.8978 -46.9349 73.5993 -70.1995 53.4022 171.3635 155.0115 -81.3868 36.5745 0.0205 -179.9858 -0.0494 179.9552 56.1457 -63.7748 179.2123 -72.2197 167.8598 50.847 171.0367 51.1162 -65.8966 56.0691 175.177 -65.0101 -178.3078 -59.1999 60.613 -61.5789 57.5291 177.3419 -54.5657 -177.2541 66.4663 -177.6395 59.6722 -56.6074 65.8459 -56.8424 -173.122 74.1851 -166.6433 -47.9105 -164.7516 -45.58 73.1529 -48.1684 71.0032 -170.2639 -54.0906 67.1021 -175.6381 65.4658 -173.3416 -56.0818 -176.3129 -55.1202 62.1396 53.7236 -67.6895 175.2651 175.4506 54.0375 -63.0079 -66.3589 172.228 55.1825 -56.6364 64.5285 -178.6894 177.2267 -61.6084 55.1737 62.5293 -176.3059 -59.5238 -66.5478 174.6786 51.1416 170.4629 51.6893 -71.8477 54.9315 -63.8421 172.6209 1.1621 -178.9654 -178.9653 0.9071 179.8078 -0.2771 -0.0648 179.8503 -179.8419 0.1645 0.0364 -179.9572 0.0386 -179.9655 -179.8747 0.1212 0.0201 -179.9848 -179.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302045 0.000000 3.469676 4.232808 0.000000 4.688616 4.234670 7.358692 0.000000 4.484230 5.081700 1.479940 8.630651 0.000000 4.411494 4.952649 1.478875 7.568494 2.472738 0.000000 5.403141 5.370128 2.476366 9.113443 1.538017 2.922015 0.000000 5.351169 5.257070 2.480251 8.114966 2.922554 1.541191 2.494975 0.000000 6.101396 5.980499 2.926814 9.316963 2.540656 2.544688 1.522054 1.522275 0.000000 2.900231 4.437473 1.463281 7.089514 2.435180 2.457768 3.787941 3.807181 4.329016 0.000000 5.583189 6.515830 2.545891 9.841360 1.537595 3.139353 2.534925 3.737138 3.165427 3.003145 0.000000 4.163387 4.719747 2.512549 6.490875 3.845075 1.536813 4.324995 2.488961 3.867503 2.936550 4.551068 0.000000 2.395285 4.108616 2.453038 7.046414 2.915984 3.788368 4.265165 4.914080 5.209005 1.525319 3.605493 4.268059 0.000000 1.420989 2.718825 2.934541 5.995386 3.532600 4.221283 4.497573 5.069033 5.475219 2.519812 4.649876 4.478340 1.522756 0.000000 1.362017 1.221240 4.054995 3.735332 5.114297 4.764429 5.706607 5.402227 6.269311 3.889035 6.400800 4.325422 3.596780 2.361320 0.000000 2.344148 2.384279 5.070739 2.390065 6.309614 5.491302 6.926160 6.192654 7.279031 4.759540 7.502922 4.650454 4.678757 3.662969 1.484713 0.000000 2.729359 3.553942 5.122632 2.795160 6.491569 5.360333 7.279770 6.291159 7.494466 4.572509 7.482200 4.301499 4.744165 4.127632 2.475009 1.374128 0.000000 3.560346 2.898539 6.283882 1.351905 7.471532 6.648573 7.931548 7.164409 8.256427 6.090494 8.744702 5.762082 5.940481 4.775039 2.471057 1.369227 2.378350 0.000000 4.093011 4.725124 6.396986 2.417523 7.805942 6.460910 8.566033 7.358049 8.657947 5.830699 8.742294 5.220606 6.073377 5.502883 3.743717 2.377006 1.390463 2.728731 0.000000 4.852810 4.942716 7.365567 1.351945 8.736531 7.447957 9.356340 8.163808 9.459824 6.937588 9.801216 6.219480 7.059958 6.254401 4.180772 2.696468 2.378260 2.297601 1.385473 0.000000 4.244275 4.850143 2.117862 8.616878 1.094972 3.405719 2.082885 3.853866 3.419420 2.692336 2.129022 4.621027 2.546845 3.043100 4.941202 6.265527 6.585745 7.387875 7.952499 8.822946 0.000000 5.183967 5.980413 2.120629 8.441072 2.756261 1.097495 3.333516 2.156456 2.823360 2.762631 2.838654 2.135870 4.199129 4.939902 5.699618 6.369796 6.074877 7.579358 7.111615 8.198231 3.778464 0.000000 5.059394 4.626557 2.761079 8.539166 2.162052 3.337132 1.098403 2.782417 2.145327 4.070429 3.466485 4.507539 4.326711 4.177508 5.156778 6.432318 6.975388 7.313652 8.269612 8.924298 2.334605 4.015168 0.000000 6.277590 6.244299 3.429490 10.121715 2.179674 3.918009 1.096638 3.447005 2.154117 4.603055 2.701817 5.374624 4.917675 5.228068 6.635299 7.916794 8.303948 8.907388 9.611411 10.399346 2.448586 4.151931 1.757386 0.000000 6.205952 6.091993 3.427579 8.557775 3.906283 2.176147 3.440605 1.096890 2.145423 4.621592 4.478437 2.725340 5.859666 6.060942 6.194388 6.807872 6.787490 7.728879 7.716536 8.517733 4.894334 2.459327 3.783927 4.271449 0.000000 5.024867 4.507860 2.788284 7.418070 3.361736 2.173930 2.797547 1.098501 2.147767 4.112358 4.481535 2.688821 5.023261 4.841954 4.821028 5.608940 5.895310 6.443022 6.954434 7.607523 4.084168 3.064684 2.636364 3.793710 1.760992 0.000000 6.775383 6.914794 3.379954 10.129669 2.855891 2.859188 2.161627 2.156709 1.096036 4.615265 2.908547 4.240817 5.607257 6.125831 7.087959 8.055731 8.130377 9.107296 9.266796 10.165141 3.822585 2.699945 3.056188 2.462544 2.434803 3.052679 0.000000 6.846035 6.391206 3.900990 9.763252 3.484982 3.488396 2.157002 2.156839 1.095761 5.341687 4.149750 4.641061 6.136146 6.230705 6.844721 7.850525 8.177579 8.704868 9.308874 10.001477 4.220366 3.829045 2.435999 2.502193 2.501456 2.429622 1.760140 0.000000 3.870983 5.530190 2.133910 7.982835 2.737562 2.805904 4.182699 4.230332 4.622195 1.095705 2.695355 3.387998 2.167233 3.471306 4.934790 5.703648 5.341568 7.058055 6.503718 7.704472 3.105732 2.665066 4.698888 4.862530 4.918054 4.764052 4.650727 5.699904 0.000000 2.531918 4.216123 2.122768 6.257573 3.395993 2.669634 4.593522 4.086752 4.926795 1.093898 4.008569 2.519859 2.115968 2.730389 3.448244 4.022300 3.622550 5.380267 4.813892 5.980100 3.695226 3.057248 4.764359 5.507984 4.768880 4.273339 5.263470 5.896131 1.743962 0.000000 5.415095 6.698003 2.880822 9.828619 2.192358 3.642022 3.489174 4.549407 4.188268 2.772803 1.094148 4.854351 3.205025 4.498779 6.418055 7.468465 7.343039 8.764599 8.585250 9.710315 2.460891 3.281236 4.297899 3.678520 5.285905 5.255389 3.945315 5.204327 2.200684 3.779822 0.000000 6.414600 7.196847 3.474924 10.742561 2.175063 4.079675 2.705276 4.394160 3.468638 4.009114 1.096070 5.552872 4.374387 5.339801 7.202516 8.393354 8.466700 9.595259 9.755494 10.775550 2.473124 3.795282 3.652873 2.409312 5.115732 5.107648 3.124632 4.276889 3.727127 5.050365 1.755733 0.000000 6.109493 7.021805 2.830004 10.098440 2.203849 2.876603 2.893699 3.433465 2.965650 3.365523 1.093742 4.265715 4.315117 5.363187 6.861986 7.831769 7.684945 9.082157 8.862064 9.962638 3.067112 2.251980 3.920708 3.142585 3.942068 4.366110 2.411670 3.968182 2.916723 4.203743 1.771403 1.763076 0.000000 4.102068 5.130473 2.895437 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6.105125 8.890534 2.091061 10.326272 8.784899 10.887353 9.444987 10.845138 8.371533 11.346663 7.413160 8.348680 7.559679 5.356658 3.867238 3.434509 3.304744 2.189748 1.096075 10.441767 9.504275 10.439112 11.958614 9.621736 8.864725 11.525957 11.353022 9.118132 7.411032 11.165930 12.341363 11.499605 7.173139 7.602319 6.654698 9.399130 8.161205 7.893963 7.875653 4.362681 4.183397 2.526354 0.000000 0.6591579 0.1495796 0.1430761 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= 238 239 239 239 239 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 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= 14196 NPrTT= 71368 LenC2= 12394 LenP2D= 39002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.46D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 240 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.429174763781 -882.573689982283 -0.144515218502 -882.689697216607 -0.116007234324 -881.730381859060 0.959315357547 -882.752285151230 -1.021903292170 -882.844671622180 -0.092386470950 -882.850136859697 -0.005465237517 -882.850686970112 -0.000550110415 -882.850812812976 -0.000125842865 -882.850821782485 -0.000008969509 -882.850718113805 0.000103668680 -882.850721716102 -0.000003602297 -882.850719657264 0.000002058838 -882.850722708328 -0.000003051064 -882.850722836577 -0.000000128249 -882.850722840016 -0.000000003439 -882.850722840189 -0.000000000173 -882.850722840233 -0.000000000045 -882.850722840269 -0.000000000035 -882.850722840 19 8.798166443220e+02 -5.294517394206e+03 1.912773044538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. -1.20747280e+00 1.45221309e-01 1.54841444e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009641295 -0.005756297 0.016700516 -0.017002829 0.003678154 -0.046298140 0.004868313 -0.003509583 -0.003223833 0.009737040 -0.001159834 -0.007084489 -0.012028062 -0.001587518 -0.012366683 0.007512147 -0.011167821 -0.011177548 0.000590481 -0.001871994 -0.003883707 -0.001965203 -0.000765736 -0.000026763 -0.002313772 -0.001518336 -0.002213458 0.002624513 0.005084914 -0.004307804 -0.003694259 0.001816510 0.003545434 0.001079019 0.002761840 0.004166181 0.010925338 0.002611069 0.012865356 -0.033782565 0.027213675 -0.005131451 0.028970544 -0.014982266 0.021086545 -0.037066993 0.018972268 -0.003718104 -0.003751592 -0.009258364 0.032773870 0.027360678 -0.003958285 -0.026045292 -0.004207268 -0.003319387 0.014108385 0.021151622 -0.007573268 -0.002104751 0.006952528 0.007127694 0.001435973 -0.010162355 -0.003924701 0.010573937 0.005589005 0.000890439 -0.003481647 -0.005372128 0.005444513 0.000261814 0.001184568 -0.006384902 0.004216080 0.006366941 0.002124285 -0.002555836 -0.006347444 -0.001582282 0.005019166 -0.003225811 -0.003482791 -0.005612188 -0.007789335 0.002311164 0.011736886 0.004098719 -0.005521100 -0.002393329 0.002134928 0.003436400 0.006359887 -0.004744322 0.002206723 -0.003219081 -0.001306536 -0.005855441 0.003202848 0.003810325 0.001646698 0.006198250 -0.002949091 -0.005408904 -0.000958502 0.003563779 0.002631704 -0.004854355 -0.004871669 0.002669945 -0.004625667 0.003184022 0.004521613 0.005063558 0.002219813 0.007506070 -0.003497684 0.001284135 -0.006824016 -0.002927244 -0.006149524 0.003915788 0.000014140 -0.004421452 0.003326885 -0.006415148 0.001540810 -0.002773525 0.006050430 0.006761649 -0.003712001 0.002743447 0.046298140 0.010402206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.873172457117 -882.873390088415 -0.000217631298 -882.873390308887 -0.000000220472 -882.873390190744 0.000000118143 -882.873466499961 -0.000076309218 -882.873468336527 -0.000001836566 -882.873466640375 0.000001696152 -882.873469381406 -0.000002741031 -882.873469477440 -0.000000096034 -882.873469479509 -0.000000002069 -882.873469479700 -0.000000000192 -882.873469479787 -0.000000000086 -882.873469480 12 8.784082828032e+02 -5.193879624406e+03 1.863422861332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807763 -18.761540 -14.009868 -13.982819 -10.033131 -9.950373 -9.950330 -9.947566 -9.940690 -9.937792 -9.930048 -9.924595 -9.924517 -9.916955 -9.904080 -9.888326 -9.887257 -9.885647 -9.882393 -9.882296 -1.008313 -0.930903 -0.875772 -0.834909 -0.754313 -0.729957 -0.713913 -0.706374 -0.697951 -0.646710 -0.626565 -0.606434 -0.597868 -0.581816 -0.561226 -0.535852 -0.529117 -0.507101 -0.486319 -0.469104 -0.457099 -0.443476 -0.438415 -0.431974 -0.421235 -0.406985 -0.404930 -0.398632 -0.391907 -0.389846 -0.371262 -0.368954 -0.367035 -0.362664 -0.354128 -0.350352 -0.346251 -0.342767 -0.332008 -0.325773 -0.322462 -0.314511 -0.307449 -0.306137 -0.297742 -0.287260 -0.274746 -0.271239 -0.264753 -0.261153 -0.256068 -0.251177 -0.232996 -0.208830 -0.158817 -0.097369 -0.069168 -0.009897 0.045459 0.071970 0.077367 0.085424 0.085871 0.089419 0.097617 0.104343 0.107184 0.114270 0.116015 0.121920 0.126662 0.129333 0.133868 0.136967 0.141726 0.151584 0.153988 0.157287 0.162069 0.165469 0.171491 0.173667 0.174146 0.179509 0.183764 0.189794 0.190157 0.197880 0.199513 0.202060 0.209348 0.213475 0.218788 0.223016 0.227521 0.235021 0.237932 0.245072 0.250809 0.256320 0.259953 0.263142 0.269214 0.278886 0.281855 0.294032 0.303556 0.306641 0.312499 0.317241 0.325765 0.328350 0.333738 0.340328 0.341098 0.344339 0.358796 0.358983 0.368575 0.374938 0.379880 0.387051 0.390000 0.391876 0.395642 0.399301 0.404734 0.418636 0.427365 0.430453 0.441280 0.448255 0.454067 0.461504 0.463929 0.480279 0.485669 0.491853 0.499854 0.510384 0.518401 0.531967 0.549572 0.555235 0.559714 0.585309 0.590149 0.596788 0.617873 0.626453 0.629206 0.644765 0.656878 0.687257 0.721041 0.726843 0.745909 0.762603 0.793871 0.829312 0.846515 0.852146 0.856214 0.880336 0.886873 0.894139 0.904838 0.924313 0.936727 0.958471 0.967618 0.983508 0.995775 0.998265 1.007286 1.019428 1.031140 1.045824 1.053804 1.070812 1.076066 1.080292 1.105702 1.117482 1.128504 1.135847 1.144845 1.153702 1.163419 1.169577 1.190580 1.198955 1.212158 1.221825 1.230517 1.275833 1.296631 1.305470 1.334040 1.350201 1.372327 1.408045 1.420878 1.474486 1.503192 1.594551 1.672184 1.792417 22.288618 22.457036 22.469536 22.513559 22.551100 22.567383 22.576458 22.597701 22.616746 22.646157 22.653481 22.662523 22.671617 22.686974 22.689632 22.711245 31.505278 31.568440 41.516038 41.559956 29.115530 29.117065 22.046567 22.049266 15.956223 15.958780 15.955900 15.954322 15.953129 15.954659 15.955026 15.959725 15.960397 15.958088 15.956635 15.958066 15.957258 15.957170 15.956049 15.956693 2.483220 2.806268 1.833273 1.654183 1.712855 1.436761 1.648462 1.395403 1.555801 1.498199 1.585874 1.388336 1.596484 1.568854 1.495580 1.433127 1.514397 1.505220 1.274137 1.226891 1.469243 1.490529 1.120962 1.212014 1.138656 1.202531 1.269003 2.032085 1.216847 1.114399 1.220207 1.174419 1.311853 1.233986 1.229384 1.273599 1.163723 1.355653 1.468453 1.216197 1.221720 1.239672 1.224112 1.391080 1.836785 1.210284 1.184689 1.382506 1.421353 1.436735 2.104337 1.324324 2.415838 1.936633 1.710454 1.790338 1.588183 2.023209 1.993306 1.119153 1.173655 1.284894 1.505031 1.345731 1.387516 1.268062 1.210050 1.233862 1.306872 1.234609 1.203902 1.134196 1.153098 1.249716 1.289355 1.453337 1.229238 1.490701 1.194304 1.129409 1.911735 1.321056 1.543821 1.243167 1.316071 1.351085 1.321968 1.249746 1.202575 1.236938 1.432754 1.405884 1.541691 1.585711 1.252997 1.389825 1.341802 1.409068 1.252269 1.546422 1.393720 1.642216 1.309680 1.192769 1.632046 1.349644 1.725290 1.413803 1.519714 1.743221 1.623571 1.483875 1.509711 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1.17443 0.81402 0.76647 0.55426 0.84385 0.76504 0.96589 0.15846 0.18739 0.18501 1.17440 0.81414 0.75701 0.50531 0.88184 0.79761 0.93430 -0.02198 0.18701 0.15293 1.17446 0.81418 0.77262 0.49855 0.91954 0.78776 0.86163 0.17653 0.19918 0.11409 0.52255 0.27933 0.51566 0.30253 0.51319 0.28001 0.51420 0.29649 0.51480 0.29748 0.51142 0.28732 0.51491 0.28741 0.51500 0.27096 0.51470 0.29808 0.51752 0.25152 0.51206 0.27076 0.50980 0.27098 0.51255 0.26429 0.51349 0.27710 0.51026 0.27060 0.50777 0.25992 0.51256 0.28574 0.51051 0.27078 0.51320 0.25901 0.50803 0.23634 0.51087 0.21674 0.51113 0.20732 0.51300 0.25220 0.51555 0.23839 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.297032 -0.247350 -0.162987 -0.002956 -0.030590 0.021945 -0.403029 -0.400056 -0.435214 -0.337443 -0.743591 -0.766553 -0.447135 -0.251131 0.217672 0.208546 -0.261126 -0.414824 -0.182571 -0.318537 0.198123 0.181811 0.206806 0.189315 0.187721 0.201256 0.197680 0.214041 0.187221 0.230954 0.217187 0.219217 0.223157 0.209408 0.219133 0.232307 0.201703 0.218713 0.227793 0.255629 0.272383 0.281548 0.234801 0.246054 0.00000 -1.26557685e+00 -6.42511409e-02 1.59465083e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2168 -0.1633 4.0532 5.1771 -126.6951 -117.9356 -122.9798 -3.7023 14.0942 -0.1349 -4.1583 4.6013 -0.4430 -3.7023 14.0942 -0.1349 -42.5417 10.3816 6.6816 1.4888 -5.8645 57.2169 13.8895 -10.4727 2.0374 -12.0869 -8822.4120 -1353.2539 -982.7306 -78.6845 419.2335 -18.1673 20.5002 71.6230 40.0453 -1614.0673 -1560.9449 -409.9508 -94.0485 31.5561 -29.7205 0 -882.8734695 9.681E-9 3.004E-5 -3.0915887,3.4209344,-0.3293457,-2.7525763,10.478725,-0.1003063 C01 [X(C16H24N2O2)] -1.2655768 -0.0642511 1.5946508 @ 0.000141168 -0.000120398 -0.000020286 0.000037707 -0.000022529 0.000002342 0.000027760 0.000024166 -0.000025961 0.000019492 -0.000013192 -0.000007098 -0.000031792 0.000034634 -0.000012557 0.000006058 -0.000038719 0.000020215 0.000022635 -0.000021935 0.000002635 -0.000003329 0.000010184 0.000001174 -0.000004630 0.000006905 0.000020093 0.000015776 -0.000021297 0.000010313 -0.000005593 0.000004960 -0.000039705 0.000001283 0.000006616 0.000006251 -0.000048659 0.000009478 0.000034827 -0.000077580 0.000071173 -0.000056228 -0.000129202 0.000080447 0.000043162 0.000075460 -0.000031507 0.000032714 -0.000042352 0.000050750 -0.000050345 -0.000058314 0.000013248 0.000007136 0.000033033 -0.000018851 0.000012251 -0.000006218 0.000004190 0.000025042 0.000001879 0.000000461 -0.000030484 -0.000011015 0.000006271 0.000018983 0.000003849 0.000001602 -0.000007009 0.000002902 0.000006162 0.000005926 0.000001957 -0.000003639 0.000009735 0.000000691 -0.000009625 -0.000000146 -0.000001229 -0.000009144 0.000004558 0.000005402 -0.000002402 -0.000005615 -0.000010327 -0.000008597 0.000000634 0.000025062 0.000005649 -0.000020032 -0.000012506 0.000005812 0.000003966 -0.000005052 -0.000000146 -0.000008265 -0.000008661 -0.000011638 0.000000886 -0.000004118 0.000009091 0.000005216 -0.000003827 0.000001764 0.000008005 0.000003175 0.000004925 -0.000000226 0.000000865 0.000013614 -0.000009677 0.000003066 -0.000005678 -0.000011361 0.000017232 -0.000016874 -0.000022679 0.000024473 -0.000010946 0.000004685 -0.000007327 -0.000007432 0.000017737 0.000013386 -0.000013806 0.000001193 -0.000011046 0.000014587 0.000016475 -0.000001531 0.000001668 0.000011521 252.18339999999984 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000050882 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17787.inp" -scrdir="/scratch/" chk=000050882-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 000050882 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000448 0.000098 0.102042 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.155210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.1750327297 248 576 248 75 75 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332996 0.000000 3.646788 5.096213 0.000000 4.844536 4.262214 7.875164 0.000000 4.780960 5.996487 1.499811 9.203633 0.000000 4.441025 5.808259 1.499346 7.966229 2.510544 0.000000 5.590026 6.300481 2.491203 9.624967 1.548617 2.966421 0.000000 5.313407 6.137500 2.485836 8.459986 2.944993 1.551791 2.522739 0.000000 6.188368 6.917956 2.944131 9.736318 2.557934 2.577581 1.542599 1.542184 0.000000 3.013954 4.977959 1.482249 7.504845 2.494790 2.533120 3.825126 3.850354 4.400288 0.000000 5.939749 7.422760 2.575324 10.411101 1.558977 3.165768 2.574570 3.759929 3.188905 3.150703 0.000000 4.014105 5.427693 2.530294 6.793654 3.884404 1.544921 4.374453 2.520034 3.916244 2.958948 4.578510 0.000000 2.433338 4.246286 2.527914 7.263725 3.132483 3.858816 4.373584 4.928059 5.314624 1.549897 3.997347 4.209149 0.000000 1.498584 2.753375 3.025604 6.195229 3.774214 4.214247 4.592975 4.973444 5.496333 2.566054 5.009665 4.328235 1.526535 0.000000 1.394008 1.255889 4.663162 3.785788 5.779347 5.286412 6.317333 5.883092 6.830685 4.300738 7.077244 4.697166 3.727287 2.451715 0.000000 2.392367 2.439153 5.605504 2.452412 6.891181 5.944093 7.461805 6.608255 7.762606 5.144497 8.088440 4.993593 4.813638 3.775584 1.493232 0.000000 2.785542 3.717760 5.682041 2.850424 7.078478 5.867239 7.834587 6.767766 8.022142 5.007306 8.071560 4.727886 4.925454 4.283298 2.557925 1.417867 0.000000 3.702109 2.898921 6.818788 1.363374 8.069791 7.069182 8.470417 7.535432 8.708607 6.496983 9.344905 6.069192 6.134043 4.952962 2.505822 1.420615 2.438757 0.000000 4.195322 4.871427 6.930633 2.451711 8.369770 6.932296 9.094400 7.797937 9.147123 6.272583 9.305094 5.628241 6.294118 5.693394 3.827704 2.432732 1.410460 2.771148 0.000000 5.005746 5.043226 7.896508 1.368306 9.309924 7.880821 9.878476 8.552850 9.910085 7.381864 10.369170 6.576185 7.302773 6.472635 4.262338 2.771723 2.431745 2.330953 1.415070 0.000000 4.570284 5.692059 2.100632 9.207474 1.107634 3.426940 2.150003 3.893986 3.483620 2.627804 2.159348 4.627541 2.675725 3.320614 5.578719 6.824106 7.116972 8.001514 8.474645 9.389009 0.000000 5.299760 6.853143 2.168094 8.854540 2.801135 1.121085 3.384057 2.173947 2.851193 2.933877 2.856380 2.166539 4.410331 5.053262 6.258214 6.848476 6.606430 8.021986 7.604493 8.645949 3.808843 0.000000 5.165750 5.508318 2.747032 9.022312 2.168305 3.357763 1.107525 2.794453 2.171104 4.026593 3.508580 4.528447 4.289782 4.145038 5.701338 6.918186 7.473007 7.818425 8.750152 9.411669 2.398046 4.050862 0.000000 6.511423 7.157130 3.448296 10.655166 2.182115 3.973651 1.107322 3.494921 2.195756 4.650418 2.740467 5.435696 5.071074 5.380689 7.255245 8.465043 8.866639 9.468110 10.150900 10.938300 2.513594 4.211758 1.787558 0.000000 6.103935 6.918577 3.438293 8.795985 3.942631 2.175525 3.490802 1.107532 2.189191 4.682700 4.513007 2.735207 5.882867 5.939560 6.603712 7.145658 7.199318 7.999801 8.084632 8.811667 4.946860 2.463163 3.816944 4.349945 0.000000 4.864467 5.322954 2.756976 7.719577 3.362736 2.165804 2.811072 1.108786 2.179075 4.064669 4.494935 2.697311 4.887672 4.591392 5.206014 5.956460 6.305546 6.757591 7.341949 7.954704 4.099671 3.078727 2.627132 3.831261 1.787968 0.000000 6.905607 7.861430 3.401689 10.550445 2.869021 2.891210 2.189281 2.184218 1.108474 4.729640 2.915286 4.291074 5.798934 6.221374 7.672203 8.551464 8.670242 9.566610 9.763363 10.616661 3.879356 2.716334 3.093053 2.511277 2.490854 3.094977 0.000000 6.905470 7.324148 3.931717 10.160229 3.516419 3.531211 2.187192 2.186958 1.106722 5.409910 4.185172 4.702510 6.215334 6.214599 7.382514 8.318437 8.694553 9.135231 9.786822 10.433971 4.311049 3.862465 2.485537 2.553862 2.551973 2.489183 1.774632 0.000000 3.971615 6.034838 2.178377 8.411048 2.759027 3.022245 4.248871 4.421172 4.800949 1.117697 2.820413 3.572291 2.178595 3.510919 5.314807 6.078071 5.774777 7.464640 6.966606 8.170411 2.918393 3.008883 4.678460 4.915842 5.164495 4.853516 4.886242 5.878106 0.000000 2.651201 4.777182 2.105926 6.707953 3.423044 2.619147 4.593295 4.029216 4.909931 1.100712 4.064900 2.421358 2.148420 2.796568 3.887669 4.450602 4.110250 5.820794 5.297675 6.460661 3.669117 3.069421 4.718492 5.521941 4.698824 4.160740 5.263030 5.884262 1.779007 0.000000 5.787378 7.521655 2.838888 10.346677 2.216992 3.546763 3.540531 4.486047 4.174320 2.857564 1.105396 4.740003 3.672044 4.934233 7.045636 7.990070 7.837405 9.320157 9.051788 10.203641 2.524121 3.155236 4.353927 3.766842 5.212430 5.191547 3.907004 5.216215 2.179316 3.757154 0.000000 6.755694 8.087345 3.509998 11.319190 2.196223 4.165157 2.815007 4.513418 3.608491 4.097589 1.105681 5.627527 4.691842 5.669380 7.861668 8.968500 9.036795 10.200274 10.306179 11.342838 2.472767 3.879028 3.753521 2.525298 5.267041 5.207550 3.269387 4.435520 3.755376 5.081013 1.783557 0.000000 6.473502 7.977006 2.916030 10.680141 2.225695 2.949249 2.862510 3.435347 2.906647 3.646429 1.103972 4.364929 4.767961 5.718566 7.570125 8.457868 8.351326 9.691371 9.498038 10.570298 3.101406 2.330335 3.903442 3.087423 3.955357 4.365855 2.314873 3.900291 3.300784 4.361744 1.785108 1.784272 0.000000 4.026833 5.783689 2.950411 6.795474 4.331396 2.226161 5.111470 3.497440 4.774824 2.850101 4.797572 1.104297 4.153854 4.502460 4.865089 4.997037 4.440525 6.172856 5.266087 6.379465 4.996159 2.472753 5.348984 6.126454 3.678803 3.773658 5.000986 5.653594 3.246924 2.062968 4.708462 5.895640 4.604887 0.000000 4.968453 6.160655 3.460381 7.115995 4.668372 2.174415 4.909377 2.628948 4.116479 4.038262 5.265424 1.105247 5.308369 5.355183 5.476816 5.608832 5.313985 6.528109 6.018228 6.865179 5.516939 2.560340 5.090876 5.944323 2.381263 2.843872 4.415080 4.745618 4.570253 3.501150 5.525382 6.282413 4.855483 1.776762 0.000000 3.235139 4.403107 2.707295 5.834544 4.130700 2.190716 4.534877 2.875555 4.273138 3.065550 5.117852 1.105783 3.969329 3.714707 3.708174 4.017321 3.953106 5.038540 4.928858 5.758759 4.686286 3.090468 4.418219 5.637430 3.254995 2.607780 4.876002 4.946787 3.932596 2.463214 5.296532 6.117434 5.088131 1.795307 1.790500 0.000000 3.384255 4.852949 2.844252 8.223132 2.879271 4.315334 4.109349 5.225799 5.289720 2.203909 3.654414 4.974628 1.107263 2.141417 4.560022 5.773619 5.991661 7.035296 7.372147 8.340944 2.096825 4.779797 4.067378 4.593625 6.250232 5.244853 5.729733 6.158667 2.537478 3.081901 3.364660 4.119144 4.599271 5.011458 6.046666 4.811880 0.000000 2.626824 4.634572 3.462396 7.238463 4.107618 4.661484 5.435547 5.873457 6.334486 2.174307 4.736329 4.802945 1.107173 2.167028 3.954707 4.845069 4.763664 6.201412 6.065942 7.153118 3.644855 5.097700 5.394752 6.099887 6.763013 5.864688 6.744392 7.270845 2.460076 2.459893 4.187931 5.427930 5.489756 4.510713 5.904310 4.583176 1.774189 0.000000 2.119834 2.678168 4.019168 6.399134 4.534303 5.276359 5.276951 5.941902 6.332587 3.538709 5.754939 5.424101 2.203728 1.104680 2.698416 4.087640 4.767694 5.113343 6.148488 6.806355 3.867824 6.106205 4.723263 5.935127 6.939892 5.494798 7.088482 6.979403 4.363991 3.827504 5.656425 6.276215 6.567349 5.589106 6.436908 4.761567 2.463390 2.570107 0.000000 2.117799 2.724232 2.638240 6.402366 3.306894 3.740250 3.801952 4.196921 4.666000 2.766804 4.738638 4.012322 2.182176 1.103854 2.713957 4.084591 4.737352 5.126292 6.116877 6.790341 2.979305 4.695477 3.204873 4.635733 5.195854 3.694961 5.503292 5.276681 3.805200 3.082923 4.908503 5.364327 5.376365 4.452286 4.948056 3.360423 2.570677 3.090859 1.804983 0.000000 2.439972 4.040995 5.007612 3.943687 6.401756 5.245734 7.315108 6.334031 7.538729 4.159961 7.261281 4.183253 4.184860 3.851501 2.787673 2.177265 1.093381 3.432711 2.191860 3.437834 6.456503 5.878694 7.081581 8.325382 6.801585 6.028516 8.091767 8.314322 4.819915 3.220139 6.935804 8.244353 7.545200 3.724675 4.893107 3.581392 5.280403 3.937641 4.459644 4.414098 0.000000 4.065288 2.582538 7.095052 2.100040 8.226278 7.427302 8.480275 7.721772 8.787876 6.912925 9.599978 6.577091 6.425266 5.081592 2.700289 2.180409 3.433451 1.095178 3.866228 3.313876 8.090098 8.449130 7.713745 9.427877 8.238928 6.842252 9.722326 9.113649 7.939379 6.371191 9.661964 10.380756 9.996223 6.825458 7.036665 5.493685 7.214901 6.599428 5.093759 5.126946 4.341803 0.000000 4.872012 5.853571 7.314852 3.428069 8.775226 7.219048 9.593448 8.197966 9.576506 6.562390 9.561192 5.857556 6.726576 6.344932 4.736738 3.436681 2.186718 3.864565 1.094277 2.180307 8.939943 7.754852 9.358815 10.650403 8.406920 7.866866 10.092040 10.275563 7.115443 5.524720 9.225957 10.597080 9.688320 5.320409 6.190398 5.335076 7.823564 6.400871 6.865859 6.822617 2.549907 4.959382 0.000000 6.085186 6.105124 8.890533 2.091061 10.326271 8.784899 10.887352 9.444987 10.845137 8.371533 11.346663 7.413160 8.348679 7.559679 5.356658 3.867238 3.434509 3.304744 2.189749 1.096075 10.441766 9.504275 10.439111 11.958614 9.621735 8.864725 11.525956 11.353022 9.118132 7.411032 11.165930 12.341363 11.499604 7.173138 7.602318 6.654698 9.399129 8.161204 7.893963 7.875652 4.362681 4.183397 2.526354 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,9,19,13,7,8,17,20,10,14,18,5,6,16,15,4,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,8.3,9.3,12.3,15.3,16.3,17.2,19.1/rA:44OO1NN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s5;s6;s10;s1s13;s1s2;s15;s16;s4s16;s17;s4s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6591579 0.1495797 0.1430761 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= 14196 NPrTT= 71368 LenC2= 12394 LenP2D= 39002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.46D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 239 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.475756416615 -882.607539342355 -0.131782925740 -882.678876012363 -0.071336670007 -881.976838771748 0.702037240615 -882.807167347351 -0.830328575604 -882.853205810335 -0.046038462983 -882.872290813649 -0.019085003314 -882.873050368068 -0.000759554419 -882.873129481278 -0.000079113210 -882.873147405600 -0.000017924322 -882.873173050740 -0.000025645139 -882.873175518652 -0.000002467913 -882.873173679500 0.000001839152 -882.873176018953 -0.000002339453 -882.873176116652 -0.000000097699 -882.873176117895 -0.000000001243 -882.873176117919 -0.000000000024 -882.873176117958 -0.000000000039 -882.873176118 18 8.784097085473e+02 -5.193880967679e+03 1.863423050284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 402652492 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= 770000000 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= 1.30D-14 1.00D-09 XBig12= 2.87D+02 9.49D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 7.99D+01 2.56D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.47D-01 7.66D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.10D-04 2.23D-03. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.21D-08 3.16D-05. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.04D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.91D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.083 30.117 164.150 0.145 -11.347 172.761 347.169 60.824 275.128 13.671 -45.393 345.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5593.200S 2017-05-16T11:11:47.000+02:00 -18.80778 -18.76156 -14.00988 -13.98273 -10.03315 -9.95038 -9.95034 -9.94757 -9.94070 -9.93780 -9.93006 -9.92455 -9.92448 -9.91694 -9.90407 -9.88831 -9.88723 -9.88563 -9.88238 -9.88228 -1.00833 -0.93091 -0.87578 -0.83488 -0.75432 -0.72995 -0.71392 -0.70636 -0.69795 -0.64671 -0.62656 -0.60643 -0.59787 -0.58182 -0.56122 -0.53584 -0.52912 -0.50710 -0.48633 -0.46910 -0.45711 -0.44348 -0.43840 -0.43195 -0.42122 -0.40698 -0.40493 -0.39864 -0.39191 -0.38984 -0.37126 -0.36895 -0.36704 -0.36266 -0.35413 -0.35036 -0.34625 -0.34277 -0.33201 -0.32577 -0.32246 -0.31451 -0.30745 -0.30614 -0.29775 -0.28726 -0.27475 -0.27125 -0.26475 -0.26115 -0.25608 -0.25118 -0.23301 -0.20884 -0.15878 -0.09737 -0.06917 -0.00991 0.04546 0.07203 0.07737 0.08542 0.08588 0.08944 0.09762 0.10435 0.10719 0.11429 0.11603 0.12192 0.12668 0.12934 0.13388 0.13697 0.14173 0.15157 0.15399 0.15730 0.16208 0.16548 0.17149 0.17368 0.17414 0.17951 0.18378 0.18980 0.19016 0.19788 0.19951 0.20206 0.20935 0.21348 0.21878 0.22301 0.22753 0.23502 0.23792 0.24505 0.25083 0.25630 0.25996 0.26311 0.26916 0.27887 0.28185 0.29401 0.30357 0.30666 0.31253 0.31727 0.32578 0.32832 0.33373 0.34030 0.34111 0.34433 0.35880 0.35900 0.36863 0.37496 0.37991 0.38705 0.39001 0.39190 0.39563 0.39932 0.40471 0.41863 0.42737 0.43047 0.44125 0.44828 0.45408 0.46153 0.46396 0.48038 0.48568 0.49185 0.49988 0.51038 0.51842 0.53198 0.54958 0.55531 0.55982 0.58533 0.59015 0.59682 0.61788 0.62649 0.62922 0.64478 0.65689 0.68727 0.72105 0.72688 0.74592 0.76261 0.79397 0.82931 0.84655 0.85215 0.85623 0.88036 0.88690 0.89417 0.90485 0.92431 0.93671 0.95852 0.96765 0.98357 0.99578 0.99826 1.00726 1.01943 1.03118 1.04583 1.05379 1.07085 1.07609 1.08031 1.10571 1.11746 1.12851 1.13585 1.14485 1.15370 1.16342 1.16957 1.19059 1.19895 1.21216 1.22182 1.23052 1.27584 1.29663 1.30547 1.33403 1.35021 1.37232 1.40803 1.42088 1.47443 1.50319 1.59459 1.67218 1.79240 22.28861 22.45702 22.46956 22.51356 22.55109 22.56741 22.57645 22.59771 22.61676 22.64615 22.65350 22.66254 22.67163 22.68700 22.68965 22.71123 31.50527 31.56852 41.51602 41.55994 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.297060 -0.247312 -0.163081 -0.002873 -0.029697 0.022609 -0.403299 -0.400458 -0.434970 -0.337347 -0.743722 -0.766540 -0.447296 -0.251088 0.217614 0.208460 -0.260934 -0.414822 -0.182516 -0.318630 0.197962 0.181599 0.206765 0.189309 0.187709 0.201251 0.197580 0.214035 0.187169 0.230903 0.217111 0.219168 0.223075 0.209392 0.219097 0.232270 0.201735 0.218717 0.227836 0.255611 0.272302 0.281526 0.234789 0.246051 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 O O N N C C C C C C C C C C C C C C C C -0.297060 -0.247312 -0.163081 -0.002873 0.168265 0.204208 -0.007224 -0.011498 -0.023355 0.080725 -0.084368 -0.105782 -0.026844 0.232360 0.217614 0.208460 0.011368 -0.133296 0.052273 -0.072579 0.00000 -1.27503280e+00 2.76754905e-01 -1.56382039e+00 2.29083485e+02 3.01172136e+01 1.64150303e+02 1.44728864e-01 -1.13467839e+01 1.72761409e+02 -31.5951 -22.2389 -9.7214 -0.0008 -0.0006 -0.0005 6.6013 9.7999 17.7450 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 -21.5356 -17.4967 17.0120 33.0632 53.4294 72.0886 97.8508 131.0487 140.8735 156.7205 166.8067 201.8969 227.2923 240.2704 256.9236 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