Gaussian 09 GINC-KIMIK2029 CBGUSER 000014192 EM64L-G09RevD.01 20-Apr-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 314.2295999999998 1 1 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30077.inp" -scrdir="/scratch/" chk=000014192.chk nprocshared=4 mem=7GB #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 000014192 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 7 41 14 24 18 25 5 9 10 11 6 8 26 7 27 28 12 13 29 30 31 32 33 34 35 36 37 38 39 40 14 15 16 17 19 18 42 20 43 21 44 22 22 45 23 46 23 47 48 49 50 51 52 53 54 55 1.4379 0.9728 1.3625 1.4224 1.3609 1.423 1.4875 1.5338 1.5338 1.5337 1.543 1.5248 1.0963 1.5641 1.096 1.0905 1.5361 1.5393 1.0948 1.0949 1.0908 1.0937 1.095 1.0923 1.0927 1.0948 1.0938 1.0963 1.0913 1.0913 1.3735 1.3743 1.3715 1.3716 1.3949 1.3949 1.0804 1.3948 1.0853 1.395 1.0819 1.3947 1.3948 1.0844 1.3947 1.0861 1.3949 1.0862 1.0867 1.0861 1.0956 1.0955 1.0953 1.0957 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 14 18 5 5 5 9 9 10 4 4 4 6 6 8 5 5 5 7 7 27 1 1 1 6 6 12 5 5 5 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 7 7 14 7 7 16 2 2 12 12 12 18 13 13 20 13 13 21 3 3 15 14 14 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 50 50 51 3 3 3 53 53 54 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 41 24 25 9 10 11 10 11 11 6 8 26 8 26 26 7 27 28 27 28 28 6 12 13 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 15 15 16 17 17 12 19 19 18 42 42 20 43 43 21 44 44 15 22 22 22 45 45 23 46 46 23 47 47 19 48 48 21 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.3424 116.3924 116.4537 110.6866 110.672 110.6931 108.2339 108.2245 108.237 110.4696 107.6129 106.8433 111.3037 110.7375 109.7267 116.7699 109.2447 108.2512 106.3584 108.0861 107.8099 105.975 110.3592 105.6579 110.094 114.3369 110.2182 113.2833 109.6278 115.3955 106.2554 108.4346 102.9839 108.7486 108.2952 110.3506 109.7531 111.9651 107.6592 110.0112 108.3755 108.5607 108.0092 111.7995 110.0284 106.9635 110.5906 110.7935 107.9083 108.1414 112.2267 119.1735 117.7208 123.1056 118.2665 118.273 123.4605 122.2965 119.2508 118.4527 118.4387 119.9531 121.608 118.2762 122.5259 119.1969 118.2634 125.1568 116.5788 120.0089 119.9937 119.9973 119.9993 124.3219 115.6788 119.9985 120.0048 119.9967 119.9987 120.0562 119.9451 120.0063 120.2585 119.7352 120.0027 119.9941 120.0032 111.8286 111.8149 106.9991 112.5647 106.5936 106.593 111.8059 107.0606 111.8003 106.6134 112.5113 106.6134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 41 41 41 24 24 14 14 14 25 25 18 18 18 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 8 8 8 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 1 1 6 6 13 13 1 1 6 6 12 12 7 7 15 15 7 7 14 14 7 7 17 17 7 7 16 16 2 2 12 12 12 12 42 42 13 13 43 43 13 13 44 44 3 3 15 15 14 14 45 45 16 16 46 46 17 17 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 14 14 24 24 24 18 18 25 25 25 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 12 13 12 19 50 51 52 15 22 53 54 55 6 8 26 6 8 26 6 8 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 27 28 7 27 28 7 27 28 29 30 31 29 30 31 29 30 31 1 12 13 1 12 13 1 12 13 14 15 14 15 14 15 16 17 16 17 16 17 2 19 2 19 18 42 18 42 20 43 20 43 21 44 21 44 22 45 22 45 3 22 3 22 23 46 23 46 23 47 23 47 19 48 19 48 18 48 18 48 21 49 21 49 20 49 20 49 68.6426 -172.1872 -53.0538 179.9938 -0.034 63.6327 -63.6378 -179.9985 0.0387 179.9971 -63.5419 -179.9591 63.6267 -178.3051 60.0015 -57.7811 -58.3085 179.9981 62.2155 61.6963 -59.9971 -177.7797 45.9255 165.1433 -77.2494 -75.5204 43.6975 161.3048 167.3913 -73.3908 44.2165 74.1032 -168.0123 -48.5254 -164.442 -46.5574 72.9295 -47.3617 70.5228 -169.9902 178.0383 -64.7024 60.3903 56.5765 173.8358 -61.0715 -60.5098 56.7494 -178.1579 177.245 -62.0748 55.0708 -63.2678 57.4124 174.558 59.0783 179.7584 -63.096 77.8 -163.7103 -48.0293 -43.3727 75.117 -169.202 -166.3005 -47.8108 67.8702 66.0724 -53.2724 -177.9771 -56.1241 -175.4688 59.8264 -171.6674 68.9879 -55.7169 176.2867 -3.6776 -67.0761 112.9596 59.9627 -120.0016 -59.2228 120.7479 -175.3571 4.6136 60.004 -120.0253 -0.0024 -179.9748 179.9599 -0.0125 179.9617 0.1041 -0.0011 -179.8587 179.9889 0.3518 0.0199 -179.6173 -179.9833 -0.3732 -0.0142 179.5959 -179.9558 0.0396 0.0175 -179.9871 179.968 0.0096 -0.1768 179.8647 -0.0177 -179.9344 179.6318 -0.2849 0.0064 179.9276 -179.6371 0.2841 -179.9629 0.0277 -0.0045 179.9861 -0.0093 -179.9999 179.9949 0.0043 0.0109 -179.9616 179.9276 -0.0449 -0.0052 179.9673 -179.9264 0.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19771 LenP2D= 61045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00171 0.00242 0.00254 0.00273 0.00359 0.00418 0.00460 0.00831 0.01058 0.01144 0.01382 0.01422 0.01681 0.01811 0.02140 0.02154 0.02156 0.02158 0.02159 0.02159 0.02162 0.02167 0.02199 0.02209 0.02220 0.02295 0.02319 0.02359 0.02378 0.02444 0.03450 0.03690 0.04194 0.04498 0.04830 0.04937 0.05076 0.05101 0.05562 0.05629 0.05667 0.05757 0.05806 0.05820 0.05846 0.05995 0.06119 0.06737 0.08288 0.08445 0.08725 0.09924 0.10088 0.10729 0.10734 0.11692 0.14481 0.14882 0.15179 0.15612 0.15856 0.15873 0.15941 0.15971 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16009 0.16012 0.16017 0.16022 0.16079 0.16093 0.16222 0.16411 0.16855 0.16927 0.17731 0.19585 0.20060 0.21971 0.22002 0.22384 0.22734 0.23470 0.24001 0.24385 0.24772 0.25039 0.25311 0.26539 0.26950 0.28311 0.28659 0.28833 0.29177 0.29341 0.30095 0.30560 0.31595 0.32701 0.33723 0.34041 0.34113 0.34131 0.34150 0.34166 0.34170 0.34183 0.34213 0.34233 0.34243 0.34281 0.34312 0.34382 0.34393 0.34530 0.34612 0.34671 0.34687 0.34893 0.35187 0.35248 0.35259 0.35273 0.35376 0.35544 0.35706 0.35827 0.36009 0.37325 0.38210 0.39445 0.41530 0.42094 0.42498 0.42988 0.43594 0.44002 0.46321 0.46422 0.46689 0.46875 0.48432 0.49364 0.50029 0.50688 0.52387 0.52824 0.56222 RFO step: Lambda=-1.69641603D-07. 1 2 3 0.00138213 0.00000105 0.00000000 0.00000060 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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-0.00023 -0.00022 -0.00025 -0.00024 0.00006 0.00005 -0.00005 -0.00006 0.00005 0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00002 2.82327 1.87292 2.67967 2.78537 2.64135 2.77300 3.01066 2.88536 2.89029 2.87962 2.92765 2.90316 2.09106 2.94524 2.08482 2.08314 2.92704 2.91684 2.08865 2.08481 2.08262 2.07977 2.08112 2.07518 2.07796 2.08180 2.08027 2.08143 2.07573 2.07739 2.68610 2.67538 2.68635 2.67775 2.67625 2.67852 2.06576 2.66646 2.07209 2.66975 2.06812 2.67668 2.65734 2.06765 2.67162 2.06955 2.67032 2.06988 2.06682 2.06919 2.08749 2.09126 2.07850 2.09279 2.07681 2.09161 1.89116 2.05094 2.05961 1.91726 1.91038 1.94855 1.87752 1.89824 1.91048 1.94340 1.95435 1.78602 1.95412 1.90819 1.90996 1.95888 1.89626 1.97296 1.89447 1.84490 1.89389 1.82619 1.90513 1.88285 1.93286 1.97390 1.93791 1.97216 1.84177 1.98380 1.87045 1.90807 1.88082 1.90253 1.89565 1.91745 1.91569 1.91911 1.91322 1.92622 1.89520 1.89697 1.92385 1.90234 1.91911 1.89842 1.91173 1.90819 1.91270 1.91416 1.91850 2.11191 2.09841 2.07265 2.05665 2.15446 2.06903 2.03704 2.14325 2.10239 2.10852 2.04977 2.12466 2.10987 2.08801 2.08513 2.10523 2.11042 2.06751 2.17771 2.01459 2.09088 2.09978 2.10522 2.07815 2.09592 2.09120 2.09605 2.10132 2.08940 2.09246 2.09172 2.07487 2.11658 2.08496 2.09971 2.09851 1.93137 1.94562 1.83705 1.91754 1.91703 1.91372 1.94387 1.83350 1.94054 1.91378 1.91556 1.91497 2.48997 -1.72377 0.38372 -2.71866 0.45685 0.85470 -1.28491 2.92474 0.06404 -3.07525 -1.09702 3.11560 1.04534 3.05474 0.85196 -1.19172 -1.17063 2.90978 0.86610 0.94744 -1.25534 2.98416 0.87782 2.96453 -1.22614 -1.20028 0.88643 2.97894 3.01521 -1.18126 0.91125 0.97140 3.08196 -1.11387 3.05390 -1.11873 0.96863 -1.16949 0.94107 3.02842 3.06712 -1.12592 0.97729 0.94875 3.03891 -1.14107 -1.09806 0.99209 3.09530 2.45044 -1.73765 0.36564 -1.62984 0.46525 2.56854 0.48972 2.58481 -1.59508 1.05561 3.09397 -1.13203 -1.14132 0.89704 2.95423 3.02333 -1.22150 0.83569 1.01951 -1.03102 3.06414 -1.07662 -3.12715 0.96800 -3.10547 1.12718 -1.06084 3.13531 0.01606 -1.14633 2.01759 1.06182 -2.05744 -1.32790 1.72856 2.94426 -0.28246 0.75895 -2.46777 0.08681 -3.08786 -3.07680 0.03172 3.09278 -0.02578 -0.02697 3.13765 3.05734 -0.10453 -0.00340 3.11791 -3.05930 0.08987 -0.00340 -3.13742 3.09076 -0.06058 -0.01568 3.11616 -3.13310 0.00610 -0.01553 3.12367 0.00514 -3.14129 -3.11621 0.02055 0.00852 -3.13772 -3.14047 -0.00352 -3.13328 0.01470 0.01049 -3.12472 -0.00570 3.12935 -3.13769 -0.00264 -0.00003 3.13970 -3.13678 0.00294 -0.00674 3.13671 3.13950 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000018 0.008507 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 7 41 14 24 18 25 5 9 10 11 6 8 26 7 27 28 12 13 29 30 31 32 33 34 35 36 37 38 39 40 14 15 16 17 19 18 42 20 43 21 44 22 22 45 23 46 23 47 48 49 50 51 52 53 54 55 1.4939 0.9911 1.4178 1.4739 1.3977 1.4673 1.5933 1.5269 1.5294 1.5237 1.5492 1.5363 1.1066 1.5586 1.1033 1.1024 1.5489 1.5435 1.1052 1.1032 1.1021 1.1006 1.1013 1.0981 1.0996 1.1017 1.1009 1.1015 1.0985 1.0993 1.4214 1.4158 1.4216 1.4171 1.4163 1.4175 1.0932 1.4111 1.0965 1.4128 1.0944 1.4165 1.4062 1.0942 1.4138 1.0952 1.4131 1.0953 1.0937 1.095 1.1047 1.1067 1.0999 1.1075 1.099 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 14 18 5 5 5 9 9 10 4 4 4 6 6 8 5 5 5 7 7 27 1 1 1 6 6 12 5 5 5 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 7 7 14 7 7 16 2 2 12 12 12 18 13 13 20 13 13 21 3 3 15 14 14 22 16 16 23 17 17 23 18 18 19 20 20 21 2 2 2 50 50 51 3 3 3 53 53 54 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 41 24 25 9 10 11 10 11 11 6 8 26 8 26 26 7 27 28 27 28 28 6 12 13 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 15 15 16 17 17 12 19 19 18 42 42 20 43 43 21 44 44 15 22 22 22 45 45 23 46 46 23 47 47 19 48 48 21 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.3784 117.5158 118.0146 109.8483 109.4624 111.6283 107.5742 108.7741 109.4623 111.3492 111.9655 102.3336 111.9669 109.3332 109.4341 112.2296 108.6428 113.0412 108.5385 105.7375 108.4976 104.6283 109.1448 107.8944 110.7542 113.1065 111.0155 113.0004 105.5132 113.6668 107.1663 109.3314 107.7619 109.006 108.613 109.8671 109.7615 109.9585 109.6122 110.3715 108.587 108.691 110.223 108.9943 109.9541 108.7794 109.5243 109.3331 109.5917 109.6746 109.918 120.9991 120.2308 118.7578 117.8327 123.4555 118.5384 116.7146 122.8036 120.4527 120.8096 117.447 121.7295 120.8916 119.6341 119.4641 120.6246 120.9141 118.46 124.7758 115.4275 119.7966 120.3128 120.609 119.0758 120.0877 119.8152 120.0965 120.3977 119.7157 119.886 119.8458 118.883 121.2701 119.458 120.3081 120.2338 110.6555 111.478 105.2589 109.8654 109.8407 109.6451 111.3778 105.0539 111.1887 109.652 109.7463 109.7185 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 41 41 41 24 24 14 14 14 25 25 18 18 18 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 4 4 4 8 8 8 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 1 1 6 6 13 13 1 1 6 6 12 12 7 7 15 15 7 7 14 14 7 7 17 17 7 7 16 16 2 2 12 12 12 12 42 42 13 13 43 43 13 13 44 44 3 3 15 15 14 14 45 45 16 16 46 46 17 17 47 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 14 14 24 24 24 18 18 25 25 25 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 6 12 13 12 19 50 51 52 15 22 53 54 55 6 8 26 6 8 26 6 8 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 27 28 7 27 28 7 27 28 29 30 31 29 30 31 29 30 31 1 12 13 1 12 13 1 12 13 14 15 14 15 14 15 16 17 16 17 16 17 2 19 2 19 18 42 18 42 20 43 20 43 21 44 21 44 22 45 22 45 3 22 3 22 23 46 23 46 23 47 23 47 19 48 19 48 18 48 18 48 21 49 21 49 20 49 20 142.7143 -98.7125 22.0183 -155.6566 26.2969 48.9328 -73.6546 167.541 3.6695 -176.1973 -62.8453 178.5167 59.8976 175.0429 48.8351 -68.2574 -67.0509 166.7413 49.6488 54.2988 -71.9091 170.9984 50.2729 169.8334 -70.2798 -68.7988 50.7617 170.6485 172.7245 -67.715 52.1718 55.6857 176.6097 -63.7958 175.004 -64.072 55.5225 -66.9632 53.9608 173.5553 175.7161 -64.5252 55.97 54.3469 174.1056 -65.3992 -62.9342 56.8244 177.3197 140.3607 -99.6148 20.8729 -93.4322 26.5923 147.08 28.0158 148.0403 -91.472 60.5448 177.3259 -64.8134 -65.3259 51.4552 169.3159 173.2842 -69.9347 47.926 58.3936 -59.0821 175.5628 -61.6916 -179.1673 55.4776 -177.9333 64.591 -60.7641 179.6137 0.9033 -65.7134 115.5763 60.8108 -117.8996 -76.0359 99.1 168.7313 -16.1328 43.5171 -141.347 5.0122 -176.8925 -176.2588 1.8365 177.186 -1.4803 -1.553 179.7806 175.1848 -5.9801 -0.1962 178.6389 -175.2991 5.1354 -0.1955 -179.761 177.0637 -3.5012 -0.9121 178.523 -179.5209 0.3406 -0.9124 178.9491 0.2974 -179.9799 -178.5397 1.1831 0.4889 -179.7765 -179.9351 -0.2005 -179.5104 0.8549 0.6156 -179.0191 -0.3301 179.2956 -179.7738 -0.1481 -0.0049 179.8898 -179.7269 0.1678 -0.3852 179.72 179.8806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2222271 0.2046858 0.1497066 -10.09294 -10.09253 -10.09136 -10.07308 -10.04341 -10.03760 -10.03379 -10.02516 -10.01912 -10.01247 -10.00026 -9.99360 -9.98645 -9.98387 -9.98214 -9.98110 -9.98063 -9.97945 -9.97906 -9.97822 -1.08749 -1.08587 -1.06948 -1.05529 -0.88739 -0.87254 -0.87061 -0.83600 -0.83155 -0.81396 -0.78175 -0.77496 -0.76550 -0.76004 -0.75646 -0.74566 -0.71028 -0.69199 -0.67397 -0.64532 -0.63770 -0.63280 -0.62603 -0.61386 -0.60571 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0.45369 0.36432 -0.22570 -0.22165 -0.32888 0.20844 0.30957 -0.26554 -0.21807 -0.13271 0.30717 0.17185 -0.25435 0.01234 -0.30160 -0.21514 -0.66552 0.02369 0.26039 -0.50484 1.43257 0.47776 0.29418 0.14993 -0.60683 0.99292 -0.11056 -0.01925 -0.39404 0.25203 0.01734 -0.39107 -0.12822 0.13685 0.30903 0.16612 0.14147 0.26614 -0.33284 0.14226 -0.21354 0.01869 0.12401 0.18780 -0.17995 -0.25279 0.11280 -0.32810 -0.12137 -0.14780 0.42205 -0.01111 0.15806 -0.00586 -0.01250 -0.00150 0.00465 -0.00839 -0.00815 -0.17704 0.04786 0.02371 -0.00417 -0.00921 -0.02543 0.01416 -0.01423 -0.01351 0.00712 -0.03705 0.03550 -0.00306 -0.01156 -0.03878 0.00214 0.03986 -0.01792 -0.02747 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -11.8281 8.2359 1.2205 14.4646 -85.8709 -119.7397 -122.7152 -23.0677 0.8784 6.0862 23.5710 -10.2978 -13.2733 -23.0677 0.8784 6.0862 -108.5143 55.1005 42.8974 -42.4349 107.7440 -2.0121 1.9440 -24.5030 -18.8769 -7.8600 -3619.5044 -4053.6725 -1714.1739 -219.2299 -122.8651 -59.7700 115.7453 38.9661 -34.1330 -1244.3677 -1071.0573 -857.9761 40.3412 39.5539 -31.2647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234152 0.1977011 0.1480925 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= 297 298 298 298 298 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 19732 LenP2D= 60835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 298 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1096.46194796473 -1096.59925637152 -0.137308406795 -1096.87387297175 -0.274616600232 -1096.88883106210 -0.014958090350 -1096.89635215779 -0.007521095689 -1096.89747113053 -0.001118972742 -1096.89754652291 -0.000075392375 -1096.89755615723 -0.000009634318 -1096.89756783164 -0.000011674417 -1096.89757471852 -0.000006886875 -1096.89757342764 0.000001290876 -1096.89757499505 -0.000001567405 -1096.89757500961 -0.000000014558 -1096.89757500993 -0.000000000324 -1096.89757501019 -0.000000000260 -1096.89757501019 0.000000000000 -1096.89757501 16 1.093175343380e+03 -7.356815337243e+03 2.755226033708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -4.65352462e+00 3.24025893e+00 4.80195861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009181773 -0.028381184 -0.017876363 0.000172952 0.037904694 -0.010939651 -0.003487316 -0.030972700 0.012405303 -0.018186990 0.029202008 0.013491625 0.023073338 -0.017036000 -0.027798393 0.004575862 -0.000657789 0.008265721 -0.001617074 0.003881536 0.013981744 0.001017800 -0.018254292 -0.012317929 -0.000635180 0.006596492 0.004578506 -0.006970100 0.003156786 -0.001703294 -0.012056877 0.006693122 0.010197939 -0.000350613 0.044036185 -0.038508716 -0.058446291 -0.008331700 0.009983814 0.000847424 -0.025802101 0.026844448 -0.003757973 -0.008480071 -0.000849399 0.023688492 -0.013940511 -0.009584522 0.017226690 0.028325227 0.007883247 0.000499308 0.006048686 -0.005117998 -0.003914033 -0.023275589 0.003740250 0.009786058 -0.007873758 -0.005431393 0.004054485 0.012866513 0.004323637 -0.000647183 -0.010290568 0.007950129 0.012217202 0.006759661 0.002086944 0.008144528 0.015742638 0.019711433 -0.004976512 -0.016893371 -0.018037971 0.000996644 -0.004225516 0.004876575 0.000944976 0.005217513 -0.004187907 0.005330335 -0.000038335 0.006805747 0.002421603 0.002191577 -0.002311822 0.006904487 -0.000107332 0.000152140 -0.009151958 0.001326655 0.002368152 -0.000643176 -0.004358235 -0.000204639 -0.001774003 0.001977371 0.003353257 0.000020427 -0.003018227 -0.002424019 0.003864057 -0.001051475 0.000778049 -0.003513463 0.001318871 0.002047097 0.002410764 -0.002728785 0.002737680 -0.003221464 0.003079407 0.001555700 0.003929082 -0.000651043 -0.001575183 0.001788585 -0.002333634 -0.002959873 0.006475637 0.010681968 -0.009168264 0.001704743 0.003873076 -0.005397116 -0.004652908 -0.005249977 -0.001262103 -0.008010691 -0.000689993 0.002303434 0.001959490 0.003597487 0.004162574 0.005085697 -0.003088882 -0.002015185 0.001663172 0.005960965 0.002457281 -0.000555618 -0.005486657 0.000321376 0.005844129 0.002401952 0.000570245 0.001917442 -0.007411249 0.002573389 -0.004222439 -0.007748028 0.004517178 0.001480750 0.005951626 -0.001838217 -0.003511322 0.008338556 -0.003248205 -0.000580806 -0.005622707 0.002010208 0.004019606 0.006869139 -0.004276656 0.058446291 0.011748789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1096.94925730997 -1096.94923693074 0.000020379229 -1096.94923696478 -0.000000034037 -1096.94951034981 -0.000273385026 -1096.94951642362 -0.000006073810 -1096.94951341735 0.000003006266 -1096.94951687744 -0.000003460093 -1096.94951698400 -0.000000106552 -1096.94951698505 -0.000000001056 -1096.94951698503 0.000000000020 -1096.94951698513 -0.000000000100 -1096.94951699 11 1.091347565537e+03 -7.300089749479e+03 2.728061861788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.891106 -18.876347 -18.866758 -14.260524 -10.087460 -10.083434 -10.081669 -10.081344 -10.073226 -10.057782 -10.054560 -10.042197 -10.029174 -10.021313 -10.016408 -10.012615 -10.009550 -10.005173 -10.000110 -9.998648 -9.998626 -9.995654 -9.994819 -9.993804 -9.992996 -1.061462 -1.058437 -1.053213 -1.035939 -0.881008 -0.867421 -0.858001 -0.818082 -0.815060 -0.808570 -0.779136 -0.775338 -0.765663 -0.753572 -0.740714 -0.737189 -0.706766 -0.688476 -0.664857 -0.644025 -0.635357 -0.632674 -0.613575 -0.604348 -0.594214 -0.592340 -0.576394 -0.566538 -0.554991 -0.552056 -0.535189 -0.529382 -0.524174 -0.512568 -0.509286 -0.506355 -0.499888 -0.497017 -0.494552 -0.493793 -0.492156 -0.489480 -0.486327 -0.482594 -0.479130 -0.467004 -0.463765 -0.460823 -0.456198 -0.453392 -0.448477 -0.438406 -0.434219 -0.430269 -0.419476 -0.416473 -0.404861 -0.396289 -0.388746 -0.380416 -0.375177 -0.365023 -0.338438 -0.333666 -0.326506 -0.316433 -0.311478 -0.272141 -0.141912 -0.133847 -0.129444 -0.118227 -0.110223 -0.078037 -0.067366 -0.066373 -0.064501 -0.052509 -0.040268 -0.036390 -0.031907 -0.023982 -0.020798 -0.012400 -0.007463 -0.002714 -0.001534 0.000546 0.006366 0.012155 0.013072 0.016279 0.018050 0.026657 0.030503 0.042582 0.044855 0.046533 0.052052 0.054696 0.056921 0.061282 0.063635 0.067067 0.070186 0.076911 0.077762 0.081935 0.090851 0.091687 0.094580 0.103005 0.103905 0.109785 0.113585 0.120179 0.123356 0.124354 0.130325 0.134153 0.140223 0.149656 0.153167 0.156179 0.158884 0.170129 0.173417 0.174979 0.177403 0.180092 0.187840 0.189139 0.190358 0.199844 0.203675 0.208992 0.214063 0.217231 0.220120 0.223779 0.229859 0.235168 0.244910 0.249761 0.253909 0.259351 0.268917 0.271850 0.277559 0.280832 0.286406 0.287228 0.293381 0.298842 0.299703 0.304976 0.310379 0.311978 0.323808 0.331125 0.332442 0.334812 0.351135 0.356022 0.362903 0.369938 0.374269 0.378499 0.390427 0.396956 0.407761 0.409733 0.417566 0.422374 0.438009 0.443652 0.473282 0.483252 0.490950 0.495712 0.508544 0.522031 0.523617 0.534084 0.541944 0.547398 0.563117 0.570424 0.583896 0.586375 0.592700 0.612399 0.628618 0.636110 0.656854 0.672802 0.692367 0.701270 0.714183 0.741282 0.749495 0.751077 0.767309 0.772729 0.779582 0.799557 0.803846 0.827395 0.829611 0.840676 0.843765 0.855462 0.861715 0.878826 0.882932 0.891521 0.901200 0.920550 0.930418 0.932247 0.940154 0.948336 0.955118 0.966425 0.971583 0.976717 0.978472 0.989690 1.003009 1.004858 1.017759 1.022437 1.028634 1.049326 1.057997 1.066979 1.078888 1.091922 1.100824 1.108549 1.122798 1.126192 1.151643 1.157098 1.163049 1.181685 1.209772 1.226046 1.235265 1.260053 1.291829 1.320410 1.337200 1.400463 1.414369 1.440854 1.447303 1.685086 1.747155 1.770628 22.207718 22.300497 22.354511 22.421756 22.433299 22.434890 22.446363 22.461079 22.470892 22.475325 22.489388 22.507877 22.532416 22.557958 22.563776 22.599136 22.610211 22.632760 22.646186 22.693123 22.711143 31.323391 41.466661 41.484441 41.502297 29.116551 29.116290 29.117171 22.050255 15.958743 15.959458 15.955839 15.955844 15.955370 15.954835 15.956428 15.958328 15.958246 15.954753 15.952927 15.954301 15.955085 15.953864 15.953001 15.954151 15.954193 15.953997 15.955299 15.955346 15.955962 2.473089 1.823834 2.539875 2.470426 1.600717 1.527946 1.445776 1.429332 1.445087 1.540430 1.718458 1.630688 1.599589 1.566247 1.624169 1.451361 1.669211 1.637636 1.393297 1.503076 1.453191 1.459255 1.419322 1.393416 1.292459 1.305093 1.382164 1.221380 1.078974 1.782255 1.218096 1.070625 1.402117 1.193018 1.213364 1.365369 1.205392 1.166339 1.204671 1.178897 1.254851 1.189193 1.228231 1.361496 1.362592 1.367877 1.236217 1.331687 1.259400 1.484033 1.448718 1.332034 1.194605 1.237386 1.291635 1.415942 1.400061 1.618205 1.434757 1.778606 1.958090 2.120281 2.003400 2.184052 1.208090 1.172489 1.343169 1.894808 1.431323 1.522282 1.412368 1.724764 1.722805 1.641822 1.593128 1.652941 1.725100 1.833630 1.594850 1.891156 1.269001 1.259459 1.228795 1.272368 1.174696 1.226382 1.382287 1.613791 1.330744 1.360315 1.282594 1.251201 1.497339 1.421716 1.312716 1.633564 1.363290 1.323154 1.184069 1.395263 1.371791 1.313686 1.433326 1.325174 1.408307 1.574202 1.363939 1.526274 1.297542 1.405929 1.786079 1.539374 1.726252 1.417518 1.563442 1.577463 1.736765 1.324931 1.435817 1.405443 1.553502 1.477701 1.307727 1.366971 1.432062 1.592995 1.511443 1.622031 1.497999 1.512234 1.560190 1.680686 1.819943 1.490448 1.574264 1.419454 1.952475 1.670495 1.511623 1.799349 1.472342 1.322256 1.496731 1.833097 1.641862 1.603920 1.862388 1.730152 1.930663 1.845755 1.934307 1.733948 1.497643 1.952766 2.194311 1.793856 1.793081 1.825567 1.906249 1.861634 1.706300 2.150918 1.718086 2.013128 1.779902 1.945892 2.068078 1.966661 2.094630 1.937856 1.833803 2.130502 1.917200 1.894282 2.067444 1.972028 2.386069 1.967617 2.040601 2.226224 2.294991 2.384942 2.710790 2.217528 2.936872 2.345861 2.458504 2.157248 2.290749 1.863704 2.287600 2.501140 2.575064 2.667312 2.424428 2.597194 2.586533 2.787098 2.718200 2.684119 2.709796 2.734172 2.965562 2.723904 2.870455 2.814555 2.962435 2.790694 2.890982 2.832012 2.778956 2.891407 2.893006 2.828009 2.770829 2.837645 2.827712 2.858543 2.824017 2.779219 2.726127 2.838162 2.793752 2.660554 2.709001 2.544872 2.774544 2.705906 2.748209 2.745495 2.720282 2.780909 2.851448 2.735508 2.859028 2.713400 2.673506 3.006922 2.944042 2.720528 2.722647 2.715006 2.809836 2.879553 2.828727 2.809021 2.907795 2.862559 2.859193 2.921049 2.870277 3.283804 3.175962 3.043895 3.304391 3.138178 4.004861 5.246873 5.328447 5.523528 57.408343 57.404639 57.388843 57.392128 57.392081 57.397453 57.400809 57.412616 57.406617 57.407066 57.407198 57.405029 57.395099 57.393560 57.398506 57.398271 57.402384 57.398322 57.393346 57.379964 57.390836 80.068689 105.843566 105.841241 105.838438 1.091347565537D+03 PT22534.700S 2017-04-20T11:02:17.000+02:00 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13224 0.85949 0.93510 0.92614 1.34795 1.13944 0.98906 0.51621 0.35462 0.24949 1.13217 0.85949 0.93238 0.89596 1.29780 1.15846 1.02804 0.45493 0.34268 0.16292 1.13221 0.85946 0.94011 0.88172 1.29180 1.15459 1.02825 0.44749 0.32731 0.15699 1.15946 0.83078 0.83062 0.78032 1.00034 1.00350 0.99305 0.17098 0.15024 0.16546 1.17436 0.81388 0.73168 0.59733 0.83894 0.83953 0.91424 0.01183 0.02529 0.11533 1.17422 0.81396 0.71777 0.68498 0.84681 0.89200 0.95175 0.07120 0.18643 0.23562 1.17441 0.81356 0.73058 0.64257 0.89425 0.89942 0.73066 -0.00318 0.11685 -0.00065 1.17414 0.81423 0.71957 0.72776 0.93804 0.95250 0.86052 0.20444 0.27607 0.10897 1.17429 0.81418 0.74014 0.70459 0.73515 0.94973 0.99144 0.06515 0.19312 0.20414 1.17428 0.81417 0.73944 0.71123 0.97598 0.96934 0.73251 0.18951 0.20764 0.05708 1.17426 0.81418 0.73661 0.72233 0.98854 0.78865 0.90638 0.20946 0.10030 0.15753 1.17421 0.81369 0.74235 0.41026 0.83557 0.91011 0.91340 0.21845 -0.12637 -0.15025 1.17430 0.81374 0.75308 0.36314 0.89470 0.91148 0.82975 -0.15330 -0.17043 0.12804 1.17424 0.81373 0.76442 0.29329 0.85411 0.82996 0.93182 0.17346 0.00203 -0.05974 1.17420 0.81386 0.74184 0.56626 0.81279 0.91351 0.96223 0.28502 0.07383 0.24781 1.17430 0.81395 0.75140 0.53181 0.92808 0.92604 0.80167 0.00955 0.22542 0.21987 1.17428 0.81395 0.74981 0.53505 0.94179 0.91489 0.80533 0.06983 0.15985 0.22689 1.17435 0.81391 0.77349 0.27052 0.82306 0.82711 0.92984 0.17803 0.02444 -0.17072 1.17426 0.81400 0.74636 0.53938 0.80166 0.91445 0.94708 0.27411 -0.00402 0.15125 1.17438 0.81407 0.75626 0.52578 0.94092 0.90137 0.78253 0.08849 0.04587 0.20258 1.17437 0.81404 0.75338 0.53271 0.92391 0.91657 0.78716 -0.02114 0.17067 0.22273 1.17430 0.81402 0.74633 0.57160 0.79230 0.94662 0.91044 0.22255 0.15005 0.07807 1.17438 0.81410 0.75704 0.52944 0.94642 0.89654 0.78174 0.12754 0.02947 0.18416 1.17427 0.81426 0.74767 0.68658 0.96958 0.99108 0.70940 0.18104 0.24482 0.05369 1.17426 0.81429 0.74858 0.68241 0.96435 0.99117 0.71651 0.17595 0.23990 0.05817 0.51563 0.16487 0.51991 0.25757 0.51862 0.21765 0.51373 0.26483 0.50517 0.18099 0.51870 0.24537 0.50984 0.21035 0.51109 0.23122 0.51077 0.21482 0.51135 0.21309 0.51115 0.23440 0.50953 0.20993 0.51087 0.23082 0.51193 0.20997 0.51074 0.19525 0.49207 0.15245 0.51503 0.15984 0.51736 0.21013 0.52831 0.24052 0.51828 0.22006 0.51892 0.23563 0.52057 0.24210 0.51380 0.22137 0.51853 0.23355 0.51432 0.23928 0.51731 0.26650 0.51599 0.23216 0.51797 0.27274 0.51467 0.21888 0.51590 0.25044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.449747 -0.264829 -0.219950 -0.084744 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0.29970 0.30498 0.31038 0.31198 0.32381 0.33112 0.33244 0.33481 0.35113 0.35602 0.36290 0.36994 0.37427 0.37850 0.39043 0.39696 0.40776 0.40973 0.41757 0.42237 0.43801 0.44365 0.47328 0.48325 0.49095 0.49571 0.50854 0.52203 0.52362 0.53408 0.54194 0.54740 0.56312 0.57042 0.58390 0.58637 0.59270 0.61240 0.62862 0.63611 0.65685 0.67280 0.69237 0.70127 0.71418 0.74128 0.74949 0.75108 0.76731 0.77273 0.77958 0.79956 0.80385 0.82740 0.82961 0.84068 0.84377 0.85546 0.86172 0.87883 0.88293 0.89152 0.90120 0.92055 0.93042 0.93225 0.94015 0.94834 0.95512 0.96642 0.97158 0.97672 0.97847 0.98969 1.00301 1.00486 1.01776 1.02244 1.02863 1.04933 1.05800 1.06698 1.07889 1.09192 1.10082 1.10855 1.12280 1.12619 1.15164 1.15710 1.16305 1.18169 1.20977 1.22605 1.23527 1.26005 1.29183 1.32041 1.33720 1.40046 1.41437 1.44085 1.44730 1.68509 1.74715 1.77063 22.20772 22.30050 22.35451 22.42176 22.43330 22.43489 22.44636 22.46108 22.47089 22.47533 22.48939 22.50788 22.53242 22.55796 22.56378 22.59914 22.61021 22.63276 22.64619 22.69312 22.71114 31.32339 41.46666 41.48444 41.50230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.89111 -18.87635 -18.86676 -14.26052 -10.08746 -10.08343 -10.08167 -10.08134 -10.07323 -10.05778 -10.05456 -10.04220 -10.02917 -10.02131 -10.01641 -10.01262 -10.00955 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13233 0.85942 0.93945 0.93397 1.11869 1.32435 0.99639 0.36569 0.51902 0.29412 1.13229 0.85940 0.93350 0.93428 1.25434 1.09527 1.08431 0.44695 0.33749 0.26434 1.13233 0.85935 0.94568 0.90305 1.29830 1.09496 1.03645 0.46750 0.30859 0.20823 1.15952 0.83078 0.83117 0.78985 0.99076 0.98346 0.99576 0.19229 0.15704 0.19784 1.17450 0.81382 0.73481 0.60435 0.80748 0.92797 0.80097 0.00903 0.15037 -0.05834 1.17423 0.81406 0.71769 0.69585 0.83677 0.89416 0.95328 0.06123 0.15899 0.23311 1.17450 0.81359 0.73071 0.65508 0.90047 0.87813 0.71575 0.03701 0.08437 0.01521 1.17418 0.81427 0.71965 0.74032 0.95054 0.92504 0.85773 0.23974 0.20943 0.13727 1.17430 0.81420 0.73820 0.70945 0.74481 0.95694 0.96976 0.06260 0.20519 0.19523 1.17429 0.81416 0.73547 0.72704 0.98700 0.93398 0.75318 0.20944 0.17091 0.07686 1.17428 0.81421 0.73695 0.71106 0.98458 0.71236 0.97958 0.19294 0.04154 0.21492 1.17433 0.81374 0.74071 0.48009 0.80724 0.90029 0.89409 0.25390 -0.10647 -0.24503 1.17438 0.81386 0.74859 0.43434 0.87949 0.92114 0.78662 -0.14472 -0.25896 0.22248 1.17439 0.81377 0.75930 0.41894 0.84321 0.79059 0.91335 0.19573 -0.03021 -0.05937 1.17428 0.81396 0.73844 0.58940 0.79873 0.89421 0.95320 0.28593 0.05514 0.25222 1.17437 0.81399 0.75047 0.55533 0.91942 0.94165 0.75757 0.00148 0.22277 0.25372 1.17436 0.81399 0.74969 0.57151 0.93538 0.92111 0.76377 0.08948 0.13884 0.25009 1.17444 0.81399 0.77180 0.32179 0.80938 0.79985 0.92794 0.19295 0.00618 -0.14123 1.17432 0.81403 0.74609 0.55094 0.79090 0.90526 0.94068 0.26567 0.00704 0.14363 1.17441 0.81410 0.75538 0.54399 0.93211 0.92875 0.74346 0.07901 0.02709 0.23679 1.17441 0.81409 0.75446 0.54549 0.91251 0.94574 0.74618 -0.02327 0.13359 0.24058 1.17435 0.81405 0.74842 0.58725 0.77877 0.93764 0.90746 0.22619 0.12367 0.06689 1.17443 0.81413 0.75733 0.54890 0.94464 0.91389 0.74062 0.12588 -0.01554 0.23173 1.17436 0.81429 0.74858 0.69704 0.90718 0.98407 0.73798 0.16311 0.23030 0.07592 1.17435 0.81431 0.74921 0.69031 0.96499 0.98046 0.68937 0.18372 0.22887 0.05558 0.51339 0.19573 0.51346 0.24264 0.50787 0.24336 0.50904 0.27762 0.49619 0.18311 0.51255 0.25176 0.50832 0.22007 0.50815 0.23638 0.50936 0.21287 0.50423 0.18835 0.50878 0.24042 0.50713 0.22663 0.50763 0.23725 0.50965 0.21470 0.50873 0.22532 0.47787 0.14493 0.50880 0.18573 0.51438 0.21714 0.52006 0.25381 0.51336 0.23588 0.51424 0.24257 0.51460 0.24644 0.50906 0.22304 0.51374 0.23852 0.50962 0.24320 0.51293 0.26828 0.51189 0.23885 0.51224 0.27193 0.51114 0.22689 0.51124 0.26213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483425 -0.342175 -0.254448 -0.128459 0.035040 -0.539363 -0.004808 -0.768167 -0.570683 -0.582315 -0.562421 0.287116 0.422779 0.180307 -0.555510 -0.390761 -0.408247 0.322905 -0.338552 -0.235085 -0.243779 -0.364676 -0.236011 -0.532829 -0.531184 0.290872 0.243905 0.248772 0.213337 0.320697 0.235688 0.271604 0.255463 0.277767 0.307414 0.250801 0.266238 0.255120 0.275648 0.265949 0.377193 0.305466 0.268471 0.226135 0.250761 0.243196 0.238956 0.267901 0.247742 0.247177 0.218786 0.249267 0.215828 0.261969 0.226627 1.00000 -3.55886746e+00 2.14041813e+00 5.14527002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0457 5.4404 1.3078 10.6364 -84.7064 -119.6163 -126.0032 -16.1029 -1.5617 9.4482 25.4022 -9.5076 -15.8946 -16.1029 -1.5617 9.4482 -63.2013 3.1642 51.6532 -12.1468 89.2040 2.6338 9.8755 -36.9149 -34.0711 -9.8596 -3765.6204 -3805.8628 -1783.8093 -258.0898 -35.8571 -87.5539 240.7175 80.2900 96.6968 -1293.6691 -1130.9060 -898.8401 54.7842 29.9244 -56.3105 0 -1096.949517 6.436E-9 3.089E-5 18.885935,-7.0687025,-11.8172325,-11.9720882,-1.1611108,7.0245359 C01 [X(C21H30N1O3)] -3.1933048 1.9916786 0.5247247 @ -0.000038668 0.000016221 -0.000044862 0.000016908 0.000144967 0.000022021 0.000006031 -0.000013738 0.000048279 0.000062019 -0.000047830 -0.000075933 -0.000082058 -0.000000839 0.000087013 0.000002559 0.000022769 -0.000023482 0.000032465 -0.000021155 0.000049514 0.000042272 -0.000039922 -0.000035158 -0.000020447 0.000023838 0.000013302 -0.000027632 -0.000017505 0.000020702 0.000007851 0.000042846 0.000019951 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-0.000006142 -0.000032431 0.000007046 -0.000009590 -0.000007702 -0.000001676 0.000001668 0.000026497 0.000009196 0.000021059 -0.000005317 0.000002860 0.000018965 -0.000000441 0.000016560 -0.000002988 0.000000420 0.000003156 -0.000000161 -0.000011901 -0.000007560 -0.000011852 -0.000002860 0.000006570 0.000002424 -0.000008291 -0.000008291 -0.000004998 -0.000004418 0.000006308 0.000000592 -0.000005909 -0.000007429 -0.000002606 -0.000008319 0.000014892 -0.000001630 0.000000215 0.000004656 -0.000009448 -0.000001176 -0.000002551 -0.000007516 0.000005463 -0.000012793 0.000017590 0.000001131 0.000006047 0.000011429 -0.000006141 -0.000007408 0.000019118 314.2295999999998 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000014192 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 1 1 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14040.inp" -scrdir="/scratch/" chk=000014192-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014192 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000373 0.000090 0.083333 0.023255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.008747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2383.7307805447 310 720 310 93 93 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 55 55 55 1.00e+00 60 F C21H30NO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:8,9,10,11,25,24,23,20,21,16,17,22,19,15,6,5,13,18,12,14,7,4,1,3,2/E:(2,3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.4/rA:55OOON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s4;s4;s4;s7;s7;s2s12;s12;s13;s13;s3s15;s14;s16;s17;s18s19;s20s21;s2;s3;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234152 0.1977011 0.1480925 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= 22155 NPrTT= 111300 LenC2= 19732 LenP2D= 60835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 298 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1096.54890427321 -1096.65941618322 -0.110511910004 -1096.91160779450 -0.252191611287 -1096.93453084089 -0.022923046387 -1096.94560873665 -0.011077895756 -1096.94947785329 -0.003869116642 -1096.94957925363 -0.000101400337 -1096.94959090367 -0.000011650044 -1096.94946447837 0.000126425301 -1096.94947279106 -0.000008312695 -1096.94947152442 0.000001266639 -1096.94947309331 -0.000001568885 -1096.94947311620 -0.000000022895 -1096.94947311752 -0.000000001317 -1096.94947311767 -0.000000000144 -1096.94947311764 0.000000000021 -1096.94947312 16 1.091347730124e+03 -7.300090161363e+03 2.728062177576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 790000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.42D+02 9.13D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.41D+02 2.07D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.88D-01 6.03D-02. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.38D-04 7.58D-04. 85 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.78D-08 8.47D-06. 3 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.74D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.35D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 750 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.114 20.064 261.279 -8.002 -9.835 208.452 391.615 47.629 496.438 -24.673 -23.069 381.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12784.100S 2017-04-20T11:55:55.000+02:00 -18.89109 -18.87635 -18.86680 -14.26052 -10.08746 -10.08343 -10.08168 -10.08134 -10.07322 -10.05778 -10.05454 -10.04218 -10.02918 -10.02132 -10.01640 -10.01261 -10.00954 -10.00517 -10.00010 -9.99864 -9.99861 -9.99565 -9.99482 -9.99380 -9.99299 -1.06145 -1.05843 -1.05321 -1.03596 -0.88100 -0.86742 -0.85800 -0.81808 -0.81506 -0.80857 -0.77913 -0.77533 -0.76566 -0.75357 -0.74071 -0.73718 -0.70676 -0.68847 -0.66485 -0.64402 -0.63535 -0.63267 -0.61357 -0.60435 -0.59421 -0.59234 -0.57639 -0.56654 -0.55499 -0.55205 -0.53518 -0.52938 -0.52417 -0.51257 -0.50928 -0.50635 -0.49989 -0.49702 -0.49455 -0.49380 -0.49216 -0.48948 -0.48632 -0.48259 -0.47912 -0.46700 -0.46377 -0.46082 -0.45619 -0.45339 -0.44848 -0.43840 -0.43422 -0.43027 -0.41948 -0.41647 -0.40486 -0.39628 -0.38875 -0.38042 -0.37517 -0.36502 -0.33844 -0.33368 -0.32651 -0.31643 -0.31148 -0.27213 -0.14191 -0.13385 -0.12945 -0.11822 -0.11023 -0.07804 -0.06736 -0.06636 -0.06450 -0.05250 -0.04029 -0.03639 -0.03191 -0.02398 -0.02079 -0.01241 -0.00746 -0.00271 -0.00153 0.00055 0.00637 0.01216 0.01308 0.01627 0.01805 0.02665 0.03051 0.04258 0.04485 0.04653 0.05205 0.05470 0.05692 0.06129 0.06363 0.06707 0.07019 0.07692 0.07775 0.08190 0.09085 0.09169 0.09459 0.10301 0.10389 0.10977 0.11358 0.12017 0.12335 0.12437 0.13033 0.13416 0.14022 0.14967 0.15318 0.15619 0.15887 0.17012 0.17341 0.17497 0.17739 0.18010 0.18784 0.18917 0.19035 0.19985 0.20368 0.20900 0.21408 0.21724 0.22012 0.22377 0.22986 0.23518 0.24491 0.24976 0.25390 0.25935 0.26889 0.27186 0.27757 0.28085 0.28645 0.28722 0.29336 0.29882 0.29970 0.30498 0.31039 0.31198 0.32383 0.33113 0.33243 0.33483 0.35114 0.35603 0.36292 0.36992 0.37427 0.37848 0.39042 0.39696 0.40778 0.40973 0.41757 0.42236 0.43802 0.44365 0.47328 0.48325 0.49097 0.49569 0.50852 0.52200 0.52361 0.53409 0.54194 0.54739 0.56313 0.57041 0.58388 0.58630 0.59273 0.61238 0.62862 0.63610 0.65686 0.67279 0.69238 0.70130 0.71422 0.74127 0.74950 0.75108 0.76731 0.77271 0.77959 0.79956 0.80385 0.82739 0.82961 0.84070 0.84376 0.85548 0.86172 0.87885 0.88293 0.89152 0.90120 0.92056 0.93043 0.93225 0.94016 0.94834 0.95512 0.96642 0.97159 0.97672 0.97847 0.98969 1.00301 1.00487 1.01776 1.02243 1.02863 1.04932 1.05801 1.06699 1.07889 1.09195 1.10084 1.10857 1.12279 1.12619 1.15165 1.15711 1.16303 1.18168 1.20977 1.22605 1.23528 1.26007 1.29180 1.32040 1.33722 1.40044 1.41437 1.44085 1.44729 1.68508 1.74715 1.77063 22.20773 22.30050 22.35451 22.42177 22.43329 22.43488 22.44637 22.46108 22.47089 22.47533 22.48940 22.50788 22.53242 22.55796 22.56378 22.59914 22.61022 22.63277 22.64619 22.69313 22.71115 31.32339 41.46664 41.48442 41.50231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483277 -0.342129 -0.254428 -0.128467 0.035028 -0.539352 -0.005200 -0.768015 -0.570870 -0.582128 -0.562402 0.287925 0.422955 0.179848 -0.555631 -0.390712 -0.408502 0.322831 -0.338825 -0.235087 -0.243794 -0.364604 -0.236042 -0.532841 -0.531213 0.290905 0.243907 0.248771 0.213295 0.320690 0.235645 0.271659 0.255476 0.277819 0.307362 0.250773 0.266201 0.255106 0.275640 0.265957 0.377198 0.305577 0.268472 0.226195 0.250839 0.243196 0.238937 0.267895 0.247753 0.247207 0.218785 0.249247 0.215826 0.261975 0.226624 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.106078 -0.342129 -0.254428 -0.128467 0.325933 -0.046674 -0.005200 0.001616 0.234084 0.242208 0.234301 0.287925 0.422955 0.179848 -0.250055 -0.122240 -0.182308 0.322831 -0.087987 0.008109 -0.004857 -0.096710 0.011711 0.182398 0.173212 1.00000 2.92126656e+00 -2.37506553e+00 5.15208018e-01 2.47114238e+02 2.00643513e+01 2.61278599e+02 -8.00233922e+00 -9.83460459e+00 2.08451982e+02 -12.3123 -6.5052 -5.9378 -0.0003 0.0005 0.0007 17.8480 30.4918 36.6466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5273 30.2312 36.5219 46.0244 57.7800 64.0842 73.6283 96.8710 103.9881 136.1673 140.1969 165.4305 179.1859 191.9485 198.4926 209.5654 219.9759 232.5955 235.1379 254.5006 261.9663 266.9285 270.0987 283.1991 287.3224 294.6206 313.6951 344.7239 360.8721 374.8638 387.6378 397.3081 401.4653 415.1536 424.9673 456.6770 463.6524 470.7251 482.6284 507.7353 539.6212 568.7569 596.5088 613.6030 618.2103 639.2484 669.6267 686.3843 705.2178 719.3830 740.3401 777.6005 800.8342 817.2010 821.0740 851.6877 860.8970 889.8708 907.9096 926.6324 930.7631 938.6663 946.0905 948.2143 969.1896 972.7224 984.2998 990.3957 996.0447 1007.9000 1027.5161 1030.4476 1047.1268 1050.7453 1069.6487 1090.4432 1098.8044 1108.3081 1109.8798 1111.0180 1134.4354 1147.7175 1150.7868 1155.5204 1167.4749 1179.9233 1181.1464 1192.3000 1199.7063 1215.0100 1227.6951 1237.6394 1243.1597 1264.6601 1267.3875 1277.3406 1313.2090 1324.5897 1343.9119 1364.9498 1372.0678 1378.7607 1396.7251 1404.8288 1422.6521 1429.3020 1435.1558 1436.5692 1439.4021 1450.4158 1452.8721 1463.9003 1465.4873 1465.9907 1467.7074 1468.4873 1471.6722 1473.8333 1477.0464 1483.8294 1486.0346 1487.3423 1496.1139 1500.3239 1510.0228 1583.8125 1589.5668 1608.5567 1612.0913 2964.2282 2974.2989 2993.8779 3012.6622 3016.3315 3024.7859 3027.6990 3032.9517 3054.1713 3072.3700 3090.3882 3092.0628 3105.5185 3126.3646 3130.1916 3131.9556 3135.2561 3136.3778 3136.4754 3137.5982 3141.9751 3147.3403 3154.7196 3156.4485 3157.7069 3161.1983 3167.1009 3172.5569 3178.1390 3559.9273 3.3272 4.3202 3.6433 3.2822 3.4753 3.6986 3.5962 3.3666 3.8043 3.8616 3.2723 3.5615 2.9756 1.2421 1.3956 1.5759 2.0246 1.9597 1.6871 2.8724 1.2495 1.2684 1.6758 2.8810 2.2767 2.0513 4.3449 1.7591 3.6692 3.0748 4.5239 2.5330 2.8166 2.2817 4.8452 2.7941 4.3502 3.4317 2.3836 2.8424 3.6829 3.3419 3.9996 5.2308 5.4643 4.4294 6.1172 3.8428 1.6773 4.2712 4.4841 2.1528 3.3664 3.3943 1.5532 1.2596 3.2466 2.8872 1.5354 1.6846 1.9510 2.6305 1.4873 2.3875 4.5342 2.8749 1.3894 5.6521 3.7783 1.3278 2.1840 2.1123 1.9221 1.2458 2.2139 1.5088 1.5540 1.3906 1.3221 1.2589 1.4986 1.5405 1.7919 1.4049 1.8735 1.0967 2.1812 2.1506 1.1775 1.7134 1.8781 2.3608 1.8343 1.3691 1.4573 2.0408 1.5387 1.3683 1.5173 1.2577 7.2821 6.7510 1.1964 2.9960 1.1396 1.1424 1.2641 1.9941 1.3185 1.0725 1.0804 1.0931 1.0717 1.0801 1.1040 1.1065 1.0486 1.1055 1.1517 1.7852 1.7588 1.0545 1.0869 1.0508 1.0518 8.1929 5.9126 6.0383 6.5790 1.0333 1.0327 1.0382 1.0784 1.0366 1.0612 1.0329 1.0338 1.1040 1.1033 1.0992 1.1005 1.1004 1.0878 1.1020 1.1053 1.0862 1.0995 1.1052 1.1042 1.1040 1.0912 1.0882 1.0957 1.1042 1.1043 1.0895 1.1015 1.0966 1.0665 0.0005 0.0023 0.0029 0.0041 0.0068 0.0089 0.0115 0.0186 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