Gaussian 09 GINC-KIMIK2068 CBGUSER 000129928 EM64L-G09RevD.01 5-Jul-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 310.1995999999998 0 1 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18967.inp" -scrdir="/scratch/" chk=000129928.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 000129928 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 19 20 20 21 21 22 23 24 24 24 14 16 16 18 22 24 8 9 15 16 17 18 18 19 39 10 12 25 11 13 26 11 27 28 29 30 14 31 32 14 33 34 35 36 37 38 19 20 21 22 40 23 41 23 42 43 44 45 1.4225 1.3707 1.2278 1.2237 1.3638 1.4256 1.4751 1.4752 1.4608 1.4013 1.4191 1.4562 1.418 1.3897 1.0127 1.5326 1.5416 1.0958 1.5328 1.5415 1.0957 1.5308 1.0948 1.0965 1.0966 1.0948 1.536 1.0965 1.0989 1.5352 1.0988 1.0973 1.0979 1.0956 1.0955 1.0947 1.3939 1.3825 1.3796 1.4007 1.0799 1.3947 1.0837 1.4075 1.0872 1.0954 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 22 8 8 9 16 16 17 18 18 19 5 5 5 10 10 12 5 5 5 11 11 13 8 8 8 11 11 27 9 9 9 10 10 29 8 8 8 14 14 31 9 9 9 14 14 33 1 1 1 12 12 13 5 5 5 36 36 37 1 1 2 6 6 19 3 3 6 7 7 17 17 17 22 19 19 23 4 4 20 21 21 22 4 4 4 43 43 44 1 4 5 5 5 6 6 6 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 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 16 24 9 15 15 17 18 18 19 39 39 10 12 25 12 25 25 11 13 26 13 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 12 13 35 13 35 35 36 37 38 37 38 38 2 6 6 19 20 20 6 7 7 17 21 21 22 40 40 23 41 41 20 23 23 22 42 42 43 44 45 44 45 45 116.1582 116.967 102.7202 112.7898 112.7823 124.6202 128.264 107.1157 109.3096 125.9488 124.7416 104.4886 106.3073 112.8512 111.8914 112.1328 109.0037 104.4774 106.308 112.8801 111.8916 112.1321 108.987 104.618 112.7776 110.6569 111.8722 109.4329 107.4812 104.619 110.6325 112.7996 109.4285 111.8973 107.4617 112.4972 108.9029 109.4921 110.2554 109.7515 105.712 112.515 109.6334 110.2094 109.61 109.1505 105.4803 110.2203 109.2831 108.1048 111.7013 109.5929 107.8413 109.9982 110.006 113.9608 106.6254 107.9821 107.9814 122.9423 111.3429 125.7148 108.4664 131.2431 120.2905 127.9948 125.9245 106.0806 109.0276 127.9303 123.042 117.8282 119.0564 123.1154 117.0084 121.9495 121.042 119.5249 119.3367 121.1383 120.6924 119.4497 119.8578 111.6449 107.1185 111.6417 106.8255 112.3926 106.8314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 24 24 22 22 22 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 17 17 18 18 16 16 18 18 16 16 17 17 19 19 39 39 18 18 39 39 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 11 11 11 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 6 6 20 20 6 6 19 19 7 7 17 17 17 17 40 40 19 19 41 41 4 4 20 20 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 14 16 16 22 22 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 13 35 2 6 20 23 43 44 45 10 12 25 10 12 25 11 13 26 11 13 26 36 37 38 36 37 38 1 2 1 2 19 20 19 20 3 7 3 7 3 6 3 6 17 21 17 21 11 27 28 11 27 28 11 27 28 14 31 32 14 31 32 14 31 32 10 29 30 10 29 30 10 29 30 14 33 34 14 33 34 14 33 34 9 29 30 9 29 30 9 29 30 1 13 35 1 13 35 1 13 35 1 12 35 1 12 35 1 12 35 7 21 7 21 22 40 22 40 23 41 23 41 4 23 4 23 22 42 22 42 21 42 21 42 -58.6731 178.2106 61.0887 -30.0013 149.9445 0.0358 -179.9944 -63.3915 179.9883 63.3627 42.2225 -76.2565 164.3068 -79.4746 162.0464 42.6097 -42.22 76.2543 -164.3125 79.4823 -162.0435 -42.6102 -63.5163 179.3203 57.8996 -179.3339 63.5027 -57.918 -179.9443 -0.0004 -0.0089 179.935 179.9403 -0.059 -0.0066 179.994 0.081 -179.9403 -179.9746 0.0041 179.9792 -0.0001 -0.0194 -179.9987 -0.0041 179.9835 179.9946 -0.0178 -25.6983 -147.5068 92.0628 88.9081 -32.9004 -153.3308 -148.2528 89.9387 -30.4917 58.9628 -178.496 -63.3547 -54.5209 68.0203 -176.8385 -179.1196 -56.5785 58.5628 25.7003 -92.0441 147.5526 -88.9008 153.3548 32.9515 148.2824 30.5379 -89.8653 -58.971 63.2787 178.9555 54.4999 176.7497 -67.5735 179.0858 -58.6644 57.0124 -0.0032 118.5614 -122.4459 122.3978 -119.0376 -0.0448 -118.5981 -0.0334 118.9593 -162.297 -40.6048 78.8461 75.927 -162.3807 -42.9299 -40.126 81.5663 -158.9829 162.8408 40.6092 -79.871 40.5779 -81.6537 157.866 -74.4883 163.28 42.7998 0.0067 -179.9817 -179.9939 0.0178 179.9994 -0.0144 0.0001 179.9863 -179.9955 0.0071 -0.0094 179.9932 179.9439 -0.0253 -0.0417 179.9891 -0.0161 -179.979 179.9813 0.0184 -179.9352 0.0275 0.0341 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14409 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.41D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00319 0.00449 0.00570 0.00861 0.00981 0.01219 0.01354 0.01410 0.01649 0.01810 0.01906 0.01941 0.01944 0.02041 0.02076 0.02091 0.02120 0.02164 0.02186 0.02243 0.02268 0.02419 0.02534 0.03061 0.03603 0.04189 0.04220 0.04270 0.04478 0.04797 0.04977 0.05135 0.05375 0.05417 0.05584 0.05798 0.05989 0.06726 0.06850 0.06908 0.06938 0.06997 0.07186 0.07619 0.07685 0.07832 0.08309 0.08405 0.08538 0.09539 0.09871 0.09955 0.10705 0.11568 0.13955 0.15122 0.15669 0.15994 0.15998 0.16000 0.16003 0.16006 0.16032 0.16067 0.16115 0.16392 0.17452 0.17594 0.22443 0.22755 0.23519 0.24314 0.24427 0.24920 0.25089 0.25171 0.25429 0.25543 0.26224 0.26357 0.26498 0.27542 0.28169 0.28615 0.28834 0.30183 0.31733 0.32390 0.33712 0.33775 0.33841 0.33946 0.33998 0.34014 0.34080 0.34102 0.34152 0.34173 0.34183 0.34195 0.34198 0.34228 0.34251 0.34265 0.34327 0.34818 0.35186 0.35585 0.36185 0.36680 0.37228 0.38680 0.40602 0.41655 0.42455 0.43414 0.44630 0.45510 0.45518 0.46069 0.46573 0.47106 0.48018 0.52332 0.52880 0.55358 0.90677 0.93362 RFO step: Lambda=-2.97933691D-08. 1 2 3 0.00234730 0.00000207 0.00000000 0.00000106 0.00000001 0.00000001 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 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 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 2.84711 2.59272 2.37801 2.35918 2.65547 2.76861 2.83252 2.83339 2.79941 2.67362 2.70571 2.77274 2.65374 2.66221 1.92250 2.97593 2.93196 2.08564 2.97664 2.93105 2.08547 2.96137 2.08732 2.08700 2.08689 2.08763 2.91525 2.08864 2.08748 2.90514 2.08541 2.08938 2.08910 2.08736 2.08723 2.11081 2.68205 2.65834 2.65610 2.68290 2.05900 2.66558 2.06794 2.68378 2.06632 2.09259 2.07840 2.09256 2.03327 2.04834 1.76766 1.98973 1.98972 2.15096 2.22114 1.91108 1.96310 2.10689 2.21319 1.83435 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2.97586 2.93200 2.08564 2.97663 2.93109 2.08547 2.96138 2.08734 2.08701 2.08691 2.08763 2.91518 2.08865 2.08749 2.90506 2.08541 2.08940 2.08911 2.08738 2.08723 2.11082 2.68205 2.65837 2.65613 2.68290 2.05901 2.66558 2.06795 2.68379 2.06633 2.09258 2.07842 2.09256 2.03313 2.04832 1.76761 1.98971 1.98973 2.15098 2.22107 1.91113 1.96309 2.10694 2.21315 1.83437 1.87342 1.92093 1.95729 1.96407 1.91028 1.83337 1.87524 1.92070 1.95771 1.96404 1.90939 1.81137 1.95098 1.92949 1.96444 1.93782 1.87091 1.81174 1.93022 1.95004 1.93821 1.96380 1.87102 1.91797 1.93331 1.88827 1.92077 1.90162 1.90126 1.91858 1.89813 1.93450 1.90306 1.92013 1.88879 1.91588 1.84536 1.86441 1.96617 1.92006 1.94766 1.90276 1.90260 2.00813 1.87978 1.88313 1.88349 2.19335 1.94738 2.14244 1.86900 2.28836 2.12582 2.25923 2.21448 1.80948 1.87208 2.29826 2.11285 2.03843 2.09272 2.15204 2.05915 2.12152 2.10252 2.15490 2.00489 2.12339 2.10673 2.11217 2.06428 1.94304 1.83443 1.94304 1.91607 1.91009 1.91595 -1.45949 2.69846 0.62178 -0.02535 3.12288 -0.00097 3.13989 -1.06380 -3.13722 1.07269 0.77022 -1.31641 2.88915 -1.37439 2.82217 0.74455 -0.77048 1.31702 -2.88867 1.37411 -2.82158 -0.74408 -1.10977 3.12578 1.00784 -3.12792 1.10763 -1.01032 -3.14020 0.00781 -0.00304 -3.13822 3.13706 -0.00475 -0.00079 3.14059 0.00623 -3.13651 -3.13930 0.00115 3.13938 -0.00111 -0.00118 3.14152 0.00067 -3.14054 3.14115 -0.00006 -0.47144 -2.59299 1.60752 1.55839 -0.56316 -2.64584 -2.56193 1.59970 -0.48297 1.07448 -3.08260 -0.99981 -0.93166 1.19444 -3.00595 -3.12426 -0.99815 1.08464 0.47280 -1.60717 2.59331 -1.55883 2.64438 0.56168 2.56237 0.48239 -1.60031 -1.07501 1.00730 3.08167 0.93124 3.01356 -1.19526 3.12343 -1.07744 0.99693 -0.00097 2.07353 -2.11225 2.11156 -2.09712 0.00028 -2.07420 0.00030 2.09770 -2.85383 -0.80254 1.38257 1.29579 -2.93611 -0.75100 -0.78777 1.26352 -2.83455 2.89452 0.80200 -1.36800 0.81522 -1.27730 2.83588 -1.25363 2.93704 0.76704 0.00010 3.14136 -3.14130 -0.00005 -3.14094 0.00027 0.00042 -3.14155 3.14085 -0.00037 -0.00031 -3.14153 3.14037 -0.00044 -0.00082 3.14155 0.00029 -3.14096 3.14152 0.00027 -3.14079 0.00047 0.00009 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000008 0.009459 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467042e-08 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 19 20 20 21 21 22 23 24 24 24 14 16 16 18 22 24 8 9 15 16 17 18 18 19 39 10 12 25 11 13 26 11 27 28 29 30 14 31 32 14 33 34 35 36 37 38 19 20 21 22 40 23 41 23 42 43 44 45 1.5066 1.372 1.2584 1.2484 1.4052 1.4651 1.4989 1.4994 1.4814 1.4148 1.4318 1.4673 1.4043 1.4088 1.0173 1.5748 1.5515 1.1037 1.5752 1.551 1.1036 1.5671 1.1046 1.1044 1.1043 1.1047 1.5427 1.1053 1.1046 1.5373 1.1036 1.1057 1.1055 1.1046 1.1045 1.117 1.4193 1.4067 1.4055 1.4197 1.0896 1.4106 1.0943 1.4202 1.0935 1.1073 1.0998 1.1073 -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 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 14 22 8 8 9 16 16 17 18 18 19 5 5 5 10 10 12 5 5 5 11 11 13 8 8 8 11 11 27 9 9 9 10 10 29 8 8 8 14 14 31 9 9 9 14 14 33 1 1 1 12 12 13 5 5 5 36 36 37 1 1 2 6 6 19 3 3 6 7 7 17 17 17 22 19 19 23 4 4 20 21 21 22 4 4 4 43 43 44 1 4 5 5 5 6 6 6 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 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 16 24 9 15 15 17 18 18 19 39 39 10 12 25 12 25 25 11 13 26 13 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 12 13 35 13 35 35 36 37 38 37 38 38 2 6 6 19 20 20 6 7 7 17 21 21 22 40 40 23 41 41 20 23 23 22 42 42 43 44 45 44 45 45 116.4976 117.3611 101.2794 114.0033 114.0027 123.241 127.2617 109.4969 112.4776 120.7158 126.8066 105.1005 107.3396 110.0626 112.1442 112.5283 109.4547 105.0438 107.4398 110.0509 112.1707 112.5294 109.4012 103.7842 111.7811 110.5487 112.5521 111.0311 107.1988 103.8054 110.5922 111.7284 111.0505 112.5178 107.2031 109.8913 110.7728 108.1917 110.0508 108.9534 108.9327 109.93 108.752 110.8413 109.033 110.0148 108.2217 109.7706 105.7326 106.8295 112.6513 110.008 111.592 109.0186 109.0126 115.0582 107.7039 107.8945 107.9154 125.6677 111.5769 122.7543 107.0874 131.1106 121.802 129.4443 126.8796 103.676 107.2622 131.6816 121.0562 116.7926 119.9045 123.3029 117.9807 121.5537 120.4656 123.4666 114.8719 121.6615 120.707 121.0199 118.2732 111.329 105.1056 111.3287 109.7828 109.4376 109.7755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 24 24 22 22 22 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 17 17 18 18 16 16 18 18 16 16 17 17 19 19 39 39 18 18 39 39 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 11 11 11 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 6 6 20 20 6 6 19 19 7 7 17 17 17 17 40 40 19 19 41 41 4 4 20 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 14 16 16 22 22 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 13 35 2 6 20 23 43 44 45 10 12 25 10 12 25 11 13 26 11 13 26 36 37 38 36 37 38 1 2 1 2 19 20 19 20 3 7 3 7 3 6 3 6 17 21 17 21 11 27 28 11 27 28 11 27 28 14 31 32 14 31 32 14 31 32 10 29 30 10 29 30 10 29 30 14 33 34 14 33 34 14 33 34 9 29 30 9 29 30 9 29 30 1 13 35 1 13 35 1 13 35 1 12 35 1 12 35 1 12 35 7 21 7 21 22 40 22 40 23 41 23 41 4 23 4 23 22 42 22 42 21 42 21 -83.7156 154.5199 35.5315 -1.4434 178.9465 -0.0589 179.8985 -60.9515 -179.7508 61.4588 44.1273 -75.4274 165.5283 -78.7519 161.6933 42.649 -44.1445 75.4605 -165.5069 78.7352 -161.6598 -42.6272 -63.5355 179.1427 57.7923 -179.1721 63.5061 -57.8443 -180.0052 0.3714 -0.2529 -179.8763 179.7549 -0.2617 -0.036 179.9474 0.3338 -179.7246 -179.886 0.0556 179.8873 -0.0563 -0.0721 179.9843 0.0363 -179.9369 179.9928 0.0196 -27.0071 -148.5601 92.1095 89.2939 -32.2592 -151.5896 -146.782 91.665 -27.6654 61.5598 -176.6235 -57.2878 -53.3828 68.4339 -172.2304 -179.0058 -57.1891 62.1466 27.0902 -92.0825 148.5871 -89.31 151.5173 32.1869 146.8156 27.6429 -91.6875 -61.5934 57.7097 176.5639 53.3547 172.6578 -68.488 178.9579 -61.739 57.1152 -0.0581 118.8003 -121.0258 120.9782 -120.1633 0.0105 -118.8437 0.0148 120.1886 -163.5077 -45.9775 79.2145 74.2462 -168.2237 -43.0316 -45.1292 72.4009 -162.407 165.8407 45.9498 -78.3752 46.7095 -73.1813 162.4937 -71.8257 168.2834 43.9584 0.0012 179.9778 -179.9841 -0.0074 -179.9528 0.0294 0.0285 -179.9893 179.9536 -0.023 -0.0166 -179.9932 179.9281 -0.0265 -0.0535 179.9919 0.0185 -179.9631 179.9953 0.0137 -179.9549 0.0271 0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1995999999998 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283998 0.000000 2.724010 4.304649 0.000000 6.808689 5.040465 7.134639 0.000000 4.042650 5.351478 5.596660 9.908717 0.000000 2.289228 2.340932 2.410759 4.929320 5.887260 0.000000 4.168963 4.620512 2.354646 5.476629 7.389034 2.296722 0.000000 3.779355 4.456789 5.725236 8.879865 1.475094 5.400288 7.159077 0.000000 3.770857 5.240345 5.602641 10.129810 1.475201 5.939233 7.570914 2.304434 0.000000 4.390256 4.760507 6.736409 9.387228 2.378234 6.201280 8.187366 1.532606 2.424272 0.000000 4.385459 5.264046 6.667670 10.193383 2.378272 6.520463 8.429956 2.424123 1.532773 1.530787 0.000000 2.427551 3.070533 4.444699 7.513846 2.414391 3.865334 5.708454 1.541554 2.869385 2.546969 3.221474 0.000000 2.412973 4.220022 4.268985 9.092032 2.414452 4.656353 6.267211 2.869370 1.541510 3.221509 2.547073 2.541625 0.000000 1.422463 2.741877 3.921360 7.643281 2.900983 3.536592 5.476723 2.558846 2.558394 2.997903 2.997682 1.535992 1.535171 0.000000 5.501563 6.734642 6.894473 11.182095 1.460778 7.291059 8.692082 2.445218 2.445202 3.027049 3.027004 3.730062 3.730032 4.344324 0.000000 1.370682 1.227815 3.080280 5.447081 4.999424 1.401315 3.666864 4.389334 4.907024 4.972461 5.284212 2.878984 3.687379 2.370920 6.435151 0.000000 3.646970 2.929293 3.505297 3.632284 7.105095 1.419115 2.266580 6.456579 7.251719 7.236518 7.720680 4.928510 6.025995 4.797757 8.472308 2.497436 0.000000 2.805121 3.701342 1.223723 5.928576 6.106410 1.456155 1.417986 5.941325 6.188187 6.918249 7.060622 4.502433 4.855407 4.121592 7.453827 2.571267 2.313136 0.000000 4.538118 4.268695 3.469596 4.103385 7.900516 2.282548 1.389705 7.415075 8.110867 8.342629 8.762244 5.909554 6.843846 5.791169 9.228851 3.631214 1.393916 2.290241 0.000000 4.465267 2.995935 4.842620 2.388455 7.768886 2.551893 3.572314 6.896815 7.923982 7.508725 8.154416 5.426525 6.799847 5.412471 9.109881 3.128755 1.382531 3.677428 2.407993 0.000000 5.886845 5.351435 4.770371 3.670747 9.185029 3.605542 2.488288 8.628632 9.452295 9.554851 10.059304 7.139069 8.209296 7.109880 10.483495 4.889002 2.437897 3.634992 1.379587 2.843715 0.000000 5.824530 4.376880 5.846661 1.363811 9.074262 3.761535 4.113854 8.183678 9.295349 8.830662 9.533587 6.737486 8.174664 6.799995 10.383000 4.510546 2.383559 4.628582 2.739703 1.400697 2.435217 0.000000 6.420937 5.376562 5.818864 2.392074 9.707938 4.168800 3.700079 8.960929 9.978338 9.761131 10.396207 7.487498 8.792930 7.535225 11.006625 5.229646 2.773982 4.614016 2.365592 2.445807 1.394705 1.407508 0.000000 6.642172 4.575921 7.506622 1.425620 9.539982 5.137115 6.215549 8.390620 9.701388 8.697259 9.560127 7.127425 8.772441 7.269177 10.784720 5.281544 4.083542 6.367609 4.928731 2.701061 4.813162 2.378181 3.677974 0.000000 4.567589 4.985354 6.291497 8.967511 2.152252 5.866930 7.514786 1.095823 3.292579 2.194356 3.349461 2.162722 3.912768 3.494055 2.629666 4.982210 6.777342 6.417622 7.695431 7.135792 8.821362 8.332405 9.097171 8.485677 0.000000 4.554587 6.216456 6.087712 11.115166 2.152632 6.746309 8.214770 3.292682 1.095741 3.349634 2.194433 3.912744 2.162408 3.493234 2.630067 5.792797 8.106595 6.827852 8.878510 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8.172987 12.206435 5.834274 3.458551 4.254969 2.186973 3.980009 1.094308 3.453054 2.180014 5.870656 10.796977 11.189953 10.398775 11.927281 12.131137 10.637004 8.484527 8.517971 8.845597 8.997635 8.329962 12.439426 12.586725 12.876061 2.932836 5.069235 0.000000 7.556425 6.350604 6.958418 2.548313 11.522896 5.298655 4.725224 10.759848 11.280204 11.140759 11.484378 9.256921 9.918986 8.787486 12.973524 6.341152 3.892429 5.743474 3.417666 3.451878 2.185180 2.164197 1.093452 4.010479 11.210251 12.097181 10.427081 12.090033 12.564737 10.985874 8.730453 9.259318 9.975710 9.881176 8.671448 13.195916 13.526117 13.486877 5.137739 4.368433 2.528901 0.000000 6.469476 4.291220 7.560927 2.133749 9.734954 5.139831 6.372946 8.664337 9.354290 8.472680 8.955773 7.487003 8.354982 7.034145 11.073757 5.144047 4.190199 6.442677 5.159418 2.842747 5.140398 2.773091 4.091920 1.107349 9.141863 10.294600 7.500007 9.253801 9.915059 8.319310 6.735292 8.008631 8.894917 8.280449 6.407302 11.411196 11.822780 11.238526 7.284334 2.371556 6.140744 4.508713 0.000000 7.946856 5.759337 8.868339 2.048408 11.131455 6.459035 7.419604 9.966912 10.899064 9.850674 10.497701 8.785778 9.934834 8.538466 12.436366 6.592173 5.333649 7.689054 6.083697 3.937975 5.728065 3.329198 4.429339 1.099843 10.302733 11.882635 8.856995 10.554891 11.455519 9.935651 7.923184 9.227997 10.423520 9.953027 7.976302 12.664173 13.241771 12.610537 8.259628 3.680365 6.609252 4.474150 1.805628 0.000000 6.476850 4.297357 7.570224 2.133734 9.522392 5.147972 6.380382 8.334922 9.422634 8.361296 9.109492 7.126292 8.493927 7.033474 10.816347 5.150450 4.197392 6.451144 5.165957 2.848963 5.145297 2.776678 4.095235 1.107334 8.614721 10.441224 7.418218 9.076336 10.102580 8.669307 6.229989 7.519604 8.939357 8.651264 6.572215 10.981346 11.638288 11.044440 7.291636 2.377846 6.145316 4.510411 1.807906 1.805535 0.000000 0.5136733 0.1055710 0.0914335 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14147 LenP2D= 43909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1123.58977813018 -1123.28912261155 0.300655518632 -1123.94553307736 -0.656410465810 -1124.08661967031 -0.141086592952 -1124.11367450425 -0.027054833938 -1124.12220137476 -0.008526870510 -1124.12284711240 -0.000645737640 -1124.12287381219 -0.000026699787 -1124.12288159891 -0.000007786722 -1124.12293021193 -0.000048613024 -1124.12293862277 -0.000008410833 -1124.12293522065 0.000003402114 -1124.12293917465 -0.000003954002 -1124.12293931511 -0.000000140456 -1124.12293931699 -0.000000001882 -1124.12293931706 -0.000000000071 -1124.12293931707 -0.000000000012 -1124.12293931711 -0.000000000033 -1124.12293932 18 1.120321599205e+03 -6.832389318097e+03 2.484035744032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. -4.18360976e-02 -6.43647434e-01 -3.92028026e-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 8 8 8 8 7 7 7 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 0.022508349 0.031309938 0.000962074 0.014032202 -0.039721482 0.001091326 -0.027242614 0.023186337 0.003749116 0.031486756 -0.008876729 -0.007284967 -0.007438677 0.014405386 -0.016264336 0.014551700 0.005647987 -0.002007312 -0.015892116 -0.013071464 0.006386317 0.016407352 0.006803167 0.002045528 0.015366085 0.008133403 0.006158557 -0.001701223 -0.019220186 0.001036307 -0.011023957 -0.008859692 0.013337558 0.004115499 -0.008125115 -0.008496373 0.004197683 0.011288414 0.007869635 -0.036958081 -0.019908395 -0.003284120 -0.002102520 0.007179791 -0.007235784 -0.008750285 0.029661903 0.000849821 -0.003865030 -0.007290150 0.003911282 0.012289628 0.006476245 -0.004537713 0.002609457 0.018437933 -0.003731104 -0.012358829 -0.005024346 0.004038947 0.009196551 -0.003798361 -0.002043097 -0.009672386 0.010248518 0.000895818 0.015466501 -0.005765530 -0.003289332 0.003065014 -0.021251825 0.002569020 -0.001643771 0.002371943 -0.005532128 -0.002819598 0.004468962 -0.002946271 0.004347819 -0.004624911 0.000480251 -0.001475821 -0.005005749 -0.003602489 -0.005482014 0.000149240 0.003007196 0.000672673 0.000226998 0.006385837 0.003796752 -0.006174161 0.001823550 -0.002588915 0.006850298 -0.001779759 0.000646201 0.002135054 -0.005353948 -0.000884215 -0.000813279 0.007284803 0.000340094 -0.007970188 0.002276830 0.001966662 -0.001174255 -0.005752181 -0.002905091 0.005114653 0.001941294 -0.009998017 -0.010329351 0.001967496 -0.006563649 0.005162309 0.001010113 -0.003351860 -0.004785472 0.001846678 0.003765072 0.005361398 -0.001885192 0.004250302 -0.003722334 -0.000584485 -0.007299832 0.001852241 0.005534390 0.006148807 -0.001684886 -0.001429584 -0.009208656 0.000725742 -0.001419572 0.039721482 0.010411975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.15155960775 -1124.15158781344 -0.000028205695 -1124.15158772317 0.000000090273 -1124.15158786526 -0.000000142095 -1124.15158789311 -0.000000027846 -1124.15158789690 -0.000000003788 -1124.15158789714 -0.000000000243 -1124.15158789713 0.000000000014 -1124.15158789718 -0.000000000054 -1124.15158790 9 1.118848513034e+03 -6.739370405959e+03 2.438573442075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806556 -18.792124 -18.762085 -18.747770 -14.073678 -14.053724 -13.983930 -10.063310 -10.041764 -9.968038 -9.962038 -9.959425 -9.957845 -9.949176 -9.926547 -9.925884 -9.922136 -9.912961 -9.910014 -9.909468 -9.894247 -9.893971 -9.891564 -9.890405 -1.025567 -0.979708 -0.967516 -0.941114 -0.916482 -0.853779 -0.850119 -0.780362 -0.732940 -0.697154 -0.688897 -0.687947 -0.683599 -0.649366 -0.632603 -0.616702 -0.584019 -0.579016 -0.562274 -0.552467 -0.518488 -0.515506 -0.494805 -0.487628 -0.483295 -0.473542 -0.452698 -0.450562 -0.442434 -0.425237 -0.418094 -0.411189 -0.406443 -0.403240 -0.398875 -0.394571 -0.386004 -0.374441 -0.373095 -0.367291 -0.363957 -0.363058 -0.353911 -0.349717 -0.343650 -0.341668 -0.330921 -0.328764 -0.309653 -0.302279 -0.298183 -0.297103 -0.289642 -0.286195 -0.283714 -0.273778 -0.272038 -0.252212 -0.244903 -0.240316 -0.226135 -0.219316 -0.179271 -0.164676 -0.056219 -0.045276 -0.013038 0.023748 0.035979 0.043221 0.053243 0.076053 0.088334 0.091533 0.092349 0.096629 0.097676 0.106591 0.107454 0.111903 0.115025 0.124185 0.127686 0.133375 0.134144 0.143199 0.145483 0.148262 0.152136 0.159659 0.166829 0.167551 0.168676 0.169716 0.176189 0.181093 0.183223 0.193643 0.195624 0.201633 0.206035 0.211902 0.213991 0.217545 0.226617 0.228738 0.233893 0.237825 0.240205 0.247812 0.262175 0.265623 0.272301 0.277044 0.284029 0.290956 0.291318 0.297356 0.298190 0.300152 0.306147 0.308916 0.311855 0.316884 0.319486 0.325919 0.340630 0.343582 0.347467 0.350061 0.354131 0.360350 0.367443 0.378996 0.385257 0.390196 0.393737 0.400879 0.409944 0.413074 0.421475 0.422729 0.428357 0.429937 0.440191 0.443710 0.448378 0.449560 0.457139 0.473665 0.479784 0.482938 0.489881 0.494843 0.504831 0.509025 0.517535 0.521031 0.546438 0.556934 0.566944 0.584972 0.595419 0.602299 0.611056 0.619311 0.628880 0.639987 0.656376 0.667663 0.694839 0.707822 0.716820 0.732953 0.747206 0.758634 0.774106 0.777559 0.798400 0.806498 0.822107 0.847758 0.857976 0.866097 0.869966 0.881732 0.888848 0.893469 0.906022 0.926657 0.937823 0.946504 0.956096 0.964470 0.979838 0.999624 1.010344 1.017383 1.035141 1.046489 1.049130 1.053896 1.057655 1.067083 1.080955 1.082427 1.092257 1.104284 1.111014 1.126574 1.139581 1.161737 1.174026 1.183645 1.202338 1.217310 1.223070 1.232884 1.245550 1.251222 1.288996 1.320411 1.386511 1.403836 1.422092 1.454554 1.475318 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1.13233 0.85936 0.94510 0.90288 1.16156 0.95459 1.31267 0.36694 0.15067 0.47958 1.15951 0.83073 0.83876 0.77840 0.93164 1.09469 0.95674 0.07874 0.27888 0.11183 1.15919 0.83099 0.82136 0.74892 0.96686 0.96556 1.15738 0.10914 0.12494 0.44127 1.15909 0.83114 0.82086 0.74204 0.96226 0.99531 1.17817 0.10755 0.17657 0.47252 1.17442 0.81402 0.73110 0.59651 0.84788 0.80526 0.91610 0.03294 0.03802 0.19374 1.17442 0.81405 0.73155 0.58938 0.89750 0.88851 0.78394 0.11742 0.12774 0.01654 1.17432 0.81422 0.72346 0.62911 0.92029 0.88939 0.83974 0.23532 0.16496 0.09463 1.17432 0.81422 0.72373 0.62776 0.92108 0.84248 0.88531 0.24939 0.08585 0.15837 1.17428 0.81412 0.72569 0.63940 0.87496 0.93015 0.86742 0.09456 0.23973 0.11024 1.17427 0.81412 0.72517 0.64807 0.85009 0.90177 0.92264 0.05065 0.16417 0.23769 1.17449 0.81397 0.74722 0.56469 0.71728 0.87971 0.93135 -0.03091 0.07090 0.09294 1.17429 0.81429 0.73469 0.69077 0.80491 0.93930 0.93304 0.10699 0.22667 0.22071 1.17447 0.81424 0.80171 0.13998 0.83171 0.86070 0.78821 0.10169 0.07428 0.14549 1.17428 0.81395 0.75675 0.35375 0.79478 0.95419 0.85364 -0.12824 -0.04966 0.21049 1.17445 0.81433 0.78510 0.14133 0.86291 0.83022 0.80368 0.08942 0.17078 0.16198 1.17426 0.81402 0.75709 0.32388 0.93444 0.82512 0.85718 -0.08336 -0.01773 0.20585 1.17425 0.81404 0.74141 0.56116 0.91657 0.92819 0.81315 0.07764 0.14266 0.26990 1.17432 0.81417 0.74589 0.52428 0.90279 0.93345 0.79679 0.03316 0.12627 0.25526 1.17445 0.81399 0.77245 0.32394 0.91589 0.79602 0.81861 -0.07775 -0.09133 0.20653 1.17434 0.81414 0.74865 0.54931 0.93927 0.89517 0.79247 0.15513 0.02729 0.24734 1.17435 0.81432 0.74849 0.68930 0.89648 0.77410 0.96455 0.17038 0.11521 0.18999 0.51965 0.24730 0.51983 0.24464 0.51433 0.26478 0.51652 0.25003 0.51639 0.25104 0.51476 0.27019 0.51278 0.25959 0.50844 0.25741 0.50829 0.24093 0.51355 0.27696 0.51611 0.23742 0.51311 0.25802 0.51305 0.25761 0.51224 0.29333 0.48629 0.18073 0.50527 0.18049 0.51344 0.24882 0.51079 0.23572 0.51157 0.26275 0.51308 0.24350 0.51158 0.26283 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 O O O O N N N 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 -0.258296 -0.278800 -0.195744 -0.265673 -0.059917 -0.325625 -0.445526 -0.149993 -0.141041 -0.485445 -0.482525 -0.470547 -0.488628 0.038373 -0.645660 0.267520 0.266081 0.165794 0.209264 -0.438968 -0.306395 0.347200 -0.343117 -0.537164 0.233048 0.235529 0.220887 0.233456 0.232570 0.215054 0.227631 0.234151 0.250781 0.209485 0.246474 0.228863 0.229345 0.194431 0.332982 0.314236 0.237740 0.253492 0.225675 0.243422 0.225580 0.00000 -1.91168069e-01 -7.48498111e-01 1.16984095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4859 -1.9025 0.2973 1.9859 -119.4676 -134.8881 -141.1719 13.6605 -1.9055 1.0955 12.3750 -3.0456 -9.3294 13.6605 -1.9055 1.0955 -59.5640 -18.4795 27.3135 91.6428 44.1148 6.3969 -8.4892 1.1256 10.9715 -18.3115 -11837.9173 -2114.0045 -511.6845 308.5081 -242.8040 -48.0549 12.5299 -215.5565 39.2896 -2168.0000 -2203.1740 -478.4766 26.3399 -78.9504 -9.7358 0 -1124.1515879 4.152E-9 1.687E-5 9.2004784,-2.2643268,-6.9361516,10.1562107,-1.4166712,0.8144941 C01 [X(C17H21N3O4)] -0.1911681 -0.7484981 0.1169841 @ 0.000085681 0.000062626 0.000001844 0.000000914 -0.000008047 0.000004178 -0.000000036 -0.000004041 0.000005541 -0.000015980 0.000012370 -0.000000315 -0.000012520 0.000016149 -0.000014323 0.000018235 0.000044609 -0.000005868 -0.000003067 0.000010560 0.000004399 -0.000004076 -0.000027216 0.000015992 0.000000917 -0.000019132 0.000004394 0.000013249 0.000010816 -0.000019388 0.000003915 0.000017098 -0.000003195 0.000006944 0.000020182 0.000009224 0.000031305 0.000004483 -0.000011444 -0.000112286 -0.000045167 -0.000006421 -0.000004385 0.000003598 -0.000002300 -0.000027509 -0.000019067 -0.000000353 -0.000004557 -0.000007007 -0.000004693 -0.000023014 -0.000020057 0.000006165 0.000001564 -0.000006549 0.000000353 0.000005904 -0.000007162 0.000001983 0.000013434 0.000001604 0.000005200 0.000010850 -0.000026063 0.000001622 0.000001611 -0.000004890 0.000001749 0.000007950 0.000007193 -0.000004360 0.000002084 0.000012482 -0.000007643 -0.000002018 0.000006198 -0.000005688 0.000001483 -0.000007564 -0.000001554 -0.000005004 -0.000006295 0.000001543 -0.000004831 -0.000003717 0.000004305 -0.000000057 -0.000004159 0.000000505 0.000002761 -0.000007786 -0.000003175 0.000002828 0.000002770 0.000000677 0.000001319 0.000000805 0.000005658 -0.000006322 -0.000003078 0.000011123 0.000006614 0.000002449 0.000004479 0.000000741 0.000007568 -0.000004979 0.000000441 0.000003164 0.000004271 -0.000001950 -0.000005700 -0.000000986 0.000006009 -0.000001886 0.000005327 0.000001371 -0.000003771 0.000000678 0.000002707 -0.000000087 0.000002461 0.000002524 0.000001066 0.000000775 -0.000003455 -0.000002868 -0.000000325 0.000001648 -0.000005425 -0.000002647 -0.000003935 -0.000001056 -0.000004792 310.1995999999998 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000129928 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1995999999998 0 1 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16887.inp" -scrdir="/scratch/" chk=000129928-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 000129928 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000047 0.014934 0.004427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.7968711706 282 660 282 88 88 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340801 0.000000 2.753002 4.371990 0.000000 6.932708 5.082438 7.308361 0.000000 4.141201 5.549177 6.130458 10.565817 0.000000 2.304740 2.347715 2.457439 5.051230 6.383747 0.000000 4.149181 4.583776 2.373794 5.583991 8.070820 2.258154 0.000000 3.842269 4.654739 6.208020 9.572651 1.498903 5.899253 7.814114 0.000000 3.801758 5.252231 5.865901 10.321565 1.499367 6.098235 7.816386 2.318182 0.000000 4.452067 4.807814 7.069015 9.699567 2.440601 6.461211 8.545735 1.574791 2.472847 0.000000 4.429237 5.208180 6.869397 10.206456 2.440343 6.585768 8.547993 2.472191 1.575168 1.567087 0.000000 2.494427 3.336584 4.884818 8.203994 2.457672 4.394728 6.316846 1.551526 2.888387 2.594066 3.277767 0.000000 2.426803 4.205303 4.394294 9.153609 2.459228 4.686708 6.321287 2.890347 1.551043 3.278681 2.594382 2.563199 0.000000 1.506625 2.797172 4.138696 7.835506 2.922457 3.697723 5.652402 2.532948 2.528779 2.972660 2.970889 1.542683 1.537332 0.000000 5.621456 6.959346 7.504713 11.963603 1.481384 7.857480 9.505805 2.499544 2.499925 3.106334 3.105683 3.795266 3.796203 4.381699 0.000000 1.372008 1.258387 3.121250 5.568510 5.254599 1.414819 3.640935 4.644734 4.946493 5.080855 5.270706 3.193380 3.661567 2.448845 6.725432 0.000000 3.664765 2.883885 3.584955 3.727826 7.685053 1.431801 2.277208 7.049930 7.415120 7.515064 7.749906 5.536096 6.041642 4.945452 9.152242 2.504524 0.000000 2.809827 3.722870 1.248426 6.075792 6.688781 1.467269 1.404299 6.496789 6.418631 7.245216 7.198784 5.039110 4.928636 4.315183 8.126229 2.582315 2.367544 0.000000 4.567779 4.251459 3.541084 4.196328 8.617155 2.293166 1.408783 8.131083 8.359614 8.721146 8.866900 6.597290 6.906990 5.990095 10.079136 3.652213 1.419281 2.338688 0.000000 4.478623 2.913232 4.938731 2.488085 8.278015 2.584111 3.620152 7.432311 8.014515 7.706334 8.092067 5.986213 6.766725 5.504244 9.717012 3.134734 1.406732 3.751093 2.469323 0.000000 5.932977 5.321357 4.877358 3.694544 9.974840 3.632946 2.567830 9.416136 9.726204 9.962347 10.162649 7.877287 8.284368 7.318462 11.434960 4.919045 2.459297 3.715708 1.405548 2.885713 0.000000 5.854925 4.313447 5.954168 1.405212 9.683998 3.799082 4.178933 8.820005 9.431527 9.088858 9.495774 7.369902 8.165015 6.921815 11.119621 4.532839 2.407287 4.711916 2.795301 1.419729 2.460197 0.000000 6.464229 5.330062 5.933900 2.381240 10.444556 4.205776 3.782205 9.710945 10.196282 10.113518 10.432355 8.202094 8.830144 7.708221 11.899595 5.259949 2.799684 4.703435 2.413635 2.479776 1.410562 1.420195 0.000000 6.866395 4.718956 7.780040 1.465088 10.151373 5.362608 6.405649 9.035387 9.911073 8.986878 9.591452 7.800716 8.899548 7.511779 11.487089 5.506085 4.267889 6.611157 5.107146 2.863859 4.910090 2.452245 3.723799 0.000000 4.652203 5.290923 6.888193 9.983231 2.144715 6.544790 8.412329 1.103671 3.301686 2.242743 3.401981 2.183111 3.934147 3.489877 2.644495 5.345998 7.620971 7.148090 8.691599 7.943360 9.932783 9.285982 10.187836 9.412169 0.000000 4.592102 6.217874 6.325247 11.247937 2.144905 6.865847 8.416479 3.301382 1.103582 3.402615 2.243023 3.931950 2.181930 3.484581 2.644551 5.813565 8.222058 7.020050 9.074154 8.905384 10.457615 10.312406 11.009430 10.885214 4.176609 0.000000 4.304078 4.126611 7.036498 8.830988 3.364582 6.053714 8.241479 2.234035 3.253847 1.104561 2.236857 2.688221 3.662695 2.950425 4.182325 4.642027 6.957343 7.022776 8.247046 6.978457 9.412532 8.324305 9.433085 8.032172 2.819260 4.246304 0.000000 5.533056 5.785968 8.125679 10.547096 2.968172 7.515733 9.607038 2.218236 3.224309 1.104391 2.217574 3.498208 4.276854 4.062082 3.119807 6.133306 8.532760 8.313098 9.758449 8.654160 10.978550 10.012966 11.080517 9.748348 2.435347 3.974173 1.777958 0.000000 5.505315 6.286076 7.863546 11.244226 2.968090 7.676699 9.609945 3.223503 2.219084 2.217779 1.104336 4.275948 3.498426 4.060083 3.119190 6.369896 8.843310 8.252026 9.954153 9.168907 11.251482 10.566200 11.516914 10.580239 3.973288 2.436348 2.976394 2.360092 0.000000 4.267256 4.816754 6.724760 9.670551 3.364340 6.256628 8.244709 3.253396 2.233828 2.236556 1.104726 3.661782 2.687638 2.947286 4.181773 4.956932 7.343027 6.948474 8.482654 7.620927 9.736361 8.996353 9.953120 9.044796 4.245881 2.819126 2.413790 2.976133 1.778096 0.000000 2.863535 2.870545 5.281022 7.484067 3.432262 4.291004 6.327312 2.201186 3.853961 2.919658 3.910598 1.105262 3.506219 2.184183 4.646682 3.073561 5.210902 5.180962 6.380336 5.435388 7.558055 6.775245 7.715545 6.981494 2.515287 4.935409 2.631333 3.721520 4.903353 4.164997 0.000000 2.612469 3.858204 4.455748 8.461954 2.648729 4.365458 6.008091 2.167399 3.347488 3.530207 4.106596 1.104647 2.902714 2.169588 3.921813 3.427750 5.557423 4.747148 6.443425 6.185051 7.740703 7.522814 8.204421 8.216774 2.507870 4.244426 3.759905 4.338872 5.045351 4.573354 1.798367 0.000000 2.536339 4.694119 3.847021 9.464196 2.662314 4.679776 6.005129 3.359295 2.173491 4.114274 3.534759 2.909033 1.103551 2.165117 3.935044 3.902227 6.100827 4.610255 6.782358 7.006167 8.185840 8.368530 8.883523 9.356828 4.257849 2.511811 4.578810 5.054262 4.343987 3.759835 3.926150 2.818795 0.000000 2.764911 4.392769 4.496430 9.155137 3.434375 4.784397 6.335173 3.856782 2.201923 3.912851 2.921602 3.507431 1.105652 2.179308 4.647961 3.855608 6.085275 4.999044 6.911392 6.807120 8.259840 8.169567 8.807719 8.927325 4.938350 2.514751 4.167449 4.905485 3.722989 2.632595 4.321081 3.922130 1.789792 0.000000 2.111047 2.442138 4.816786 7.470322 3.564620 3.908671 6.027493 2.938901 2.948529 2.805433 2.812996 2.183817 2.199175 1.105506 4.920289 2.541767 4.969491 4.785095 6.155075 5.287912 7.402877 6.694997 7.621404 6.995340 3.898941 3.912190 2.449543 3.889324 3.897427 2.462313 2.422754 3.071929 3.082030 2.448026 0.000000 6.065751 7.329852 7.851286 12.200050 2.116853 8.193264 9.791090 2.774666 3.440309 3.654107 4.017843 4.023013 4.556841 4.921388 1.104584 7.107450 9.447894 8.451633 10.351801 9.997997 11.680944 11.371158 12.137949 11.730371 2.475875 3.685094 4.655869 3.539330 4.090499 5.096808 4.759918 3.968432 4.570727 5.511462 5.528621 0.000000 6.045954 7.634083 7.646172 12.661096 2.116724 8.304535 9.792470 3.439765 2.774603 4.018293 3.653272 4.555246 4.023156 4.919538 1.104513 7.262312 9.660545 8.405523 10.490897 10.338187 11.874803 11.742644 12.440379 12.262347 3.684988 2.475545 5.097098 4.091102 3.538701 4.655011 5.509607 4.555797 3.980190 4.760144 5.532330 1.783836 0.000000 6.206510 7.291047 8.309455 12.301618 2.200870 8.450166 10.235443 2.827903 2.828564 2.865730 2.865037 4.301690 4.302444 4.827536 1.116994 7.220138 9.696271 8.852339 10.715631 10.141951 12.052281 11.548902 12.422304 11.707506 2.953703 2.954234 3.957814 2.556058 2.555315 3.957277 5.022269 4.658629 4.670362 5.023555 5.140358 1.796107 1.796288 0.000000 4.921506 5.574863 2.676037 6.348726 8.684751 3.232348 1.017342 8.550259 8.443212 9.353766 9.288633 7.084186 6.942148 6.425059 10.084331 4.576353 3.264872 2.113408 2.176460 4.562286 2.962317 4.957691 4.324522 7.280361 9.138725 8.957962 9.118360 10.415764 10.327502 9.014867 7.174405 6.676622 6.502683 6.936612 6.879292 10.354974 10.287172 10.871294 0.000000 4.288287 2.278891 5.351651 2.805108 7.790604 2.894492 4.441343 6.824376 7.525916 6.951149 7.425423 5.472471 6.409919 5.052503 9.191991 2.922135 2.166652 4.274821 3.450243 1.089575 3.974929 2.213935 3.482630 2.587548 7.322680 8.471425 6.139030 7.850385 8.479041 6.941453 4.817570 5.835954 6.797467 6.480885 4.678526 9.485495 9.885283 9.521121 5.431204 0.000000 6.734369 6.341805 5.289071 4.560966 10.755829 4.478668 2.917480 10.284301 10.514649 10.898949 11.047449 8.741296 9.040261 8.172987 12.206436 5.834274 3.458550 4.254969 2.186973 3.980009 1.094309 3.453054 2.180013 5.870657 10.796977 11.189953 10.398775 11.927281 12.131137 10.637004 8.484527 8.517970 8.845597 8.997636 8.329962 12.439426 12.586725 12.876061 2.932836 5.069235 0.000000 7.556425 6.350605 6.958419 2.548313 11.522896 5.298655 4.725225 10.759848 11.280204 11.140760 11.484379 9.256921 9.918986 8.787486 12.973524 6.341152 3.892430 5.743475 3.417666 3.451879 2.185180 2.164197 1.093452 4.010479 11.210251 12.097182 10.427082 12.090034 12.564737 10.985874 8.730453 9.259319 9.975710 9.881176 8.671448 13.195916 13.526118 13.486878 5.137739 4.368434 2.528901 0.000000 6.469476 4.291220 7.560927 2.133749 9.734954 5.139830 6.372945 8.664337 9.354289 8.472680 8.955773 7.487002 8.354982 7.034145 11.073757 5.144047 4.190199 6.442677 5.159418 2.842746 5.140397 2.773091 4.091920 1.107349 9.141862 10.294600 7.500007 9.253800 9.915058 8.319309 6.735291 8.008631 8.894917 8.280449 6.407302 11.411195 11.822780 11.238526 7.284334 2.371557 6.140744 4.508713 0.000000 7.946856 5.759337 8.868339 2.048407 11.131454 6.459034 7.419603 9.966913 10.899064 9.850675 10.497701 8.785778 9.934834 8.538466 12.436367 6.592173 5.333649 7.689054 6.083697 3.937974 5.728065 3.329197 4.429339 1.099842 10.302733 11.882635 8.856996 10.554891 11.455520 9.935651 7.923184 9.227997 10.423520 9.953027 7.976302 12.664173 13.241771 12.610537 8.259628 3.680365 6.609252 4.474150 1.805628 0.000000 6.476850 4.297357 7.570224 2.133734 9.522391 5.147971 6.380382 8.334922 9.422634 8.361296 9.109492 7.126292 8.493927 7.033473 10.816347 5.150450 4.197392 6.451145 5.165957 2.848962 5.145297 2.776678 4.095235 1.107334 8.614720 10.441224 7.418218 9.076336 10.102580 8.669306 6.229989 7.519604 8.939357 8.651263 6.572214 10.981346 11.638288 11.044440 7.291636 2.377846 6.145315 4.510411 1.807905 1.805535 0.000000 C17H21N3O4 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 0 310.1995999999998 AuxInfo=1/0/N:15,24,10,11,23,21,12,13,20,8,9,22,14,19,17,18,16,7,5,6,3,2,4,1/E:(3,4)(7,8)(10,11)/CRV:5.3,6.3,9.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45OO1O1ONNNCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9s10;s8;s9;s1s12s13;s5;s1s2s6;s6;s3s6s7;s7s17;s17;s19;s4s20;s21s22;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s7;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5136733 0.1055710 0.0914335 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= 17391 NPrTT= 88977 LenC2= 14147 LenP2D= 43909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1123.64536422592 -1123.26653634888 0.378827877041 -1123.96537319051 -0.698836841634 -1124.11999208837 -0.154618897859 -1124.14083013574 -0.020838047365 -1124.15051622666 -0.009686090921 -1124.15130416840 -0.000787941746 -1124.15140067974 -0.000096511338 -1124.15141985254 -0.000019172801 -1124.15159526833 -0.000175415788 -1124.15160072742 -0.000005459088 -1124.15159672762 0.000003999802 -1124.15160275003 -0.000006022412 -1124.15160300227 -0.000000252237 -1124.15160300653 -0.000000004264 -1124.15160300672 -0.000000000186 -1124.15160300672 -0.000000000006 -1124.15160300673 -0.000000000008 -1124.15160301 18 1.118848494824e+03 -6.739370359635e+03 2.438573390633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.68D+02 1.37D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.82D+02 3.97D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.61D-01 9.91D-02. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.86D-04 1.71D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 8.10D-08 3.41D-05. 12 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 7.76D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.31D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.995 -16.894 229.268 4.110 0.984 132.841 473.980 -57.662 461.303 12.071 5.019 216.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6575.700S Wed Jul 5 01:08:02 2017 -18.80656 -18.79213 -18.76209 -18.74777 -14.07367 -14.05372 -13.98392 -10.06331 -10.04176 -9.96804 -9.96204 -9.95943 -9.95784 -9.94918 -9.92655 -9.92588 -9.92214 -9.91296 -9.91001 -9.90946 -9.89425 -9.89397 -9.89157 -9.89040 -1.02557 -0.97971 -0.96752 -0.94111 -0.91648 -0.85378 -0.85012 -0.78036 -0.73294 -0.69715 -0.68890 -0.68795 -0.68360 -0.64937 -0.63260 -0.61670 -0.58402 -0.57902 -0.56227 -0.55247 -0.51849 -0.51551 -0.49481 -0.48763 -0.48330 -0.47354 -0.45270 -0.45056 -0.44243 -0.42524 -0.41809 -0.41119 -0.40644 -0.40324 -0.39888 -0.39457 -0.38600 -0.37444 -0.37310 -0.36729 -0.36396 -0.36306 -0.35391 -0.34972 -0.34365 -0.34167 -0.33092 -0.32876 -0.30965 -0.30228 -0.29818 -0.29710 -0.28964 -0.28620 -0.28371 -0.27378 -0.27204 -0.25221 -0.24490 -0.24032 -0.22613 -0.21932 -0.17927 -0.16467 -0.05622 -0.04528 -0.01304 0.02375 0.03597 0.04322 0.05324 0.07605 0.08834 0.09153 0.09235 0.09663 0.09768 0.10659 0.10746 0.11190 0.11502 0.12418 0.12769 0.13338 0.13414 0.14319 0.14548 0.14826 0.15213 0.15966 0.16683 0.16755 0.16868 0.16971 0.17619 0.18110 0.18321 0.19364 0.19562 0.20162 0.20604 0.21189 0.21399 0.21755 0.22662 0.22875 0.23389 0.23785 0.24022 0.24781 0.26220 0.26563 0.27231 0.27705 0.28404 0.29095 0.29132 0.29736 0.29819 0.30015 0.30615 0.30892 0.31185 0.31688 0.31950 0.32590 0.34063 0.34358 0.34747 0.35007 0.35414 0.36036 0.36743 0.37900 0.38525 0.39021 0.39373 0.40087 0.40994 0.41307 0.42147 0.42275 0.42835 0.42994 0.44019 0.44371 0.44838 0.44955 0.45713 0.47366 0.47978 0.48294 0.48989 0.49485 0.50483 0.50902 0.51754 0.52102 0.54643 0.55694 0.56695 0.58497 0.59540 0.60229 0.61105 0.61931 0.62888 0.63997 0.65637 0.66767 0.69483 0.70783 0.71681 0.73298 0.74720 0.75863 0.77410 0.77756 0.79841 0.80650 0.82210 0.84775 0.85798 0.86611 0.86997 0.88174 0.88886 0.89347 0.90603 0.92666 0.93783 0.94651 0.95610 0.96447 0.97984 0.99962 1.01035 1.01739 1.03515 1.04649 1.04913 1.05389 1.05766 1.06708 1.08096 1.08243 1.09225 1.10428 1.11103 1.12655 1.13958 1.16174 1.17402 1.18365 1.20235 1.21732 1.22307 1.23288 1.24555 1.25122 1.28899 1.32041 1.38651 1.40384 1.42209 1.45455 1.47532 1.50488 1.52945 1.54841 1.64003 1.72681 1.80045 1.82351 22.27225 22.38785 22.41378 22.45837 22.51428 22.54749 22.57535 22.58271 22.58697 22.59751 22.61645 22.65138 22.68023 22.68621 22.69381 22.70472 22.77595 31.47250 31.52160 31.55421 41.52196 41.55044 41.56212 41.56387 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 O O O O N N N 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 -0.258266 -0.278771 -0.195758 -0.265678 -0.059796 -0.325630 -0.445556 -0.150120 -0.141118 -0.485438 -0.482423 -0.470493 -0.488626 0.038256 -0.645675 0.267460 0.265974 0.165831 0.209269 -0.438916 -0.306353 0.347256 -0.343114 -0.537144 0.233075 0.235536 0.220882 0.233463 0.232544 0.215046 0.227629 0.234166 0.250784 0.209488 0.246500 0.228851 0.229349 0.194426 0.332984 0.314239 0.237724 0.253483 0.225666 0.243417 0.225576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C C C C C C C C C C C C -0.258266 -0.278771 -0.195758 -0.265678 -0.059796 -0.325630 -0.112572 0.082955 0.094418 -0.031093 -0.034833 -0.008698 -0.028354 0.284756 0.006951 0.267460 0.265974 0.165831 0.209269 -0.124677 -0.068629 0.347256 -0.089631 0.157515 0.00000 1.85146552e-01 7.52999652e-01 9.62140850e-02 2.96995428e+02 -1.68938846e+01 2.29267593e+02 4.10973213e+00 9.83852060e-01 1.32840690e+02 -3.9690 -0.0006 -0.0002 0.0003 3.4160 5.2559 20.4853 33.8320 40.3960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9845 33.0169 40.0971 50.6285 64.7730 102.9690 110.6621 132.7822 142.8441 174.4553 180.9390 188.8341 205.7547 224.2175 236.6866 250.9199 281.7691 304.4539 314.9422 333.0117 361.8161 366.5347 376.9053 397.1494 411.7522 437.0802 443.7150 461.5702 496.4173 503.1644 555.5082 571.6856 598.1016 617.4114 625.9469 681.9043 689.5883 695.1797 720.4649 739.6951 744.7835 747.8220 771.2028 779.9369 799.4127 808.0134 821.2323 841.3794 869.0844 878.6264 882.7478 911.4188 927.9141 931.5844 962.9153 978.3728 982.1025 984.2869 1005.4471 1031.3073 1043.2854 1064.5341 1072.8056 1098.4199 1108.9316 1112.8233 1114.9972 1129.1386 1144.0259 1149.9756 1153.9554 1154.7659 1172.3548 1197.6499 1203.9587 1223.5069 1230.2804 1241.9606 1246.2416 1260.5315 1273.2734 1284.7880 1288.8601 1294.1092 1305.0104 1315.0005 1320.3377 1342.1015 1350.6827 1353.3619 1369.1136 1421.9935 1430.4595 1433.1771 1449.4139 1463.1751 1465.2098 1465.3082 1467.8313 1469.8653 1473.3502 1485.2348 1489.9609 1494.2693 1601.6768 1624.5284 1636.5840 1707.6033 2883.7735 2961.0945 3003.8517 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