Gaussian 09 GINC-KIMIK2025 CBGUSER 000107926 EM64L-G09RevD.01 31-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 398.12559999999974 0 1 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27559.inp" -scrdir="/scratch/" chk=000107926.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 000107926 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 79 16 16 16 14 14 14 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 78.9183361 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 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 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 17 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 20 13 18 21 18 8 11 13 12 15 17 14 17 9 12 27 10 28 29 11 30 31 32 33 14 16 18 16 19 20 34 22 35 23 24 25 26 23 36 37 38 39 40 41 42 43 44 45 46 1.9172 1.2318 1.3764 1.4316 1.2506 1.4548 1.4569 1.3811 1.3838 1.4198 1.3784 1.3653 1.313 1.531 1.4871 1.0968 1.5256 1.0994 1.0813 1.5193 1.0932 1.0935 1.094 1.0957 1.3798 1.4918 1.4325 1.4103 1.407 1.4073 1.0819 1.3952 1.087 1.3941 1.5281 1.5271 1.528 1.3886 1.0862 1.0873 1.0962 1.0964 1.093 1.096 1.096 1.0949 1.0905 1.0972 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 11 12 12 15 14 5 5 5 9 9 12 8 8 8 10 10 28 9 9 9 11 11 30 5 5 5 10 10 32 6 6 8 2 2 5 7 7 12 6 6 16 13 13 15 6 6 7 3 3 4 15 15 22 1 1 16 3 3 3 24 24 25 19 19 23 20 20 22 21 21 21 38 38 39 21 21 21 41 41 42 21 21 21 44 44 45 3 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 11 13 13 15 17 17 17 9 12 27 12 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 8 14 14 5 16 16 12 18 18 16 19 19 15 20 20 7 34 34 4 14 14 22 35 35 16 23 23 24 25 26 25 26 26 23 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.7158 111.5836 126.0753 122.276 126.9614 105.9889 126.978 104.743 104.1365 107.1212 109.691 115.6218 110.2218 109.7623 103.7419 108.1992 115.7212 107.4984 115.5841 105.7161 102.6008 111.1754 112.7976 109.6814 112.4295 108.1067 104.5014 110.8545 107.6708 113.2479 111.5718 108.8155 122.0417 104.9843 132.8842 123.1805 117.9509 118.8672 111.531 119.3219 129.14 122.9166 117.7875 119.2942 125.6752 114.8664 118.9711 112.6521 123.0375 124.2668 122.3162 112.4198 125.264 120.7712 121.8478 117.3328 124.7993 113.8328 121.0555 108.554 107.5386 108.5661 110.5959 110.8853 110.5945 120.026 119.9162 120.0527 119.8497 121.5636 118.5844 111.0246 110.5068 114.184 107.8805 107.2165 105.6977 110.8141 110.7415 111.8112 106.3611 108.454 108.4657 116.1179 109.7831 110.8138 106.0113 107.0575 106.5385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 11 11 11 13 13 13 8 8 8 13 13 13 8 8 11 11 15 15 17 17 12 12 17 17 12 12 15 15 17 17 14 14 5 5 5 12 12 12 27 27 27 5 5 9 9 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 8 8 2 2 5 5 7 7 12 12 6 6 19 19 6 6 16 16 13 13 15 15 15 15 35 35 1 1 16 16 3 3 3 25 25 25 26 26 26 3 3 3 24 24 24 26 26 26 3 3 3 24 24 24 25 25 25 19 19 36 36 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 18 18 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 14 14 17 17 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 4 14 24 25 26 9 12 27 9 12 27 10 32 33 10 32 33 2 16 2 16 8 14 8 14 16 19 16 19 7 34 7 34 12 18 6 34 10 28 29 10 28 29 10 28 29 6 14 6 14 6 14 11 30 31 11 30 31 11 30 31 5 32 33 5 32 33 5 32 33 7 18 7 18 15 20 15 20 3 4 3 4 13 20 13 20 22 35 22 35 1 23 1 23 23 36 23 36 22 37 22 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 37 20 37 0.0061 -179.943 59.9987 179.6835 -60.6267 -7.9036 115.0661 -125.855 169.1988 -67.8314 51.2474 -15.1545 -137.4856 103.5943 167.6154 45.2842 -73.6358 -175.1495 5.2758 1.6634 -177.9113 -3.1081 179.9247 173.968 -2.9993 -30.1045 149.4206 153.4147 -27.0602 3.2042 -179.1044 -179.7203 -2.029 -0.1128 -179.2312 -1.9264 -179.5846 27.6458 -86.3229 155.3264 -89.579 156.4523 38.1015 145.2312 31.2625 -87.0882 64.3397 -119.6599 179.8811 -4.1186 -54.6931 121.3072 -36.5417 80.6318 -157.7433 77.9287 -164.8978 -43.2729 -164.3073 -47.1339 74.4911 31.7312 152.4827 -84.335 -86.502 34.2495 157.4318 153.1847 -86.0637 37.1185 2.0112 -178.9799 -174.4798 4.5291 -137.5985 34.2618 41.9985 -146.1411 88.8888 -91.0585 -90.0537 89.9989 -10.7203 177.7232 169.7614 -1.7951 -177.647 -0.2376 1.8958 179.3053 14.7786 -172.0444 -172.7758 0.4012 -0.5588 178.6225 -178.0818 1.0995 174.82 -4.6242 0.9422 -178.5019 44.4604 164.1263 -76.8858 -73.2955 46.3705 165.3584 163.6398 -76.6943 42.2936 58.1383 -59.6499 179.262 176.5146 58.7265 -62.3616 -60.252 -178.0401 60.8717 62.1721 -177.6418 -60.2311 -56.9999 63.1862 -179.4031 179.9345 -59.8794 57.5313 -0.8647 178.596 179.9551 -0.5842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19110 NPrTT= 97171 LenC2= 16621 LenP2D= 52060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 5.21D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00211 0.00357 0.00406 0.00477 0.00737 0.01014 0.01150 0.01449 0.01624 0.01758 0.01804 0.01849 0.02043 0.02060 0.02076 0.02107 0.02186 0.02187 0.02212 0.02245 0.02450 0.02712 0.02929 0.03108 0.03378 0.03948 0.04307 0.04627 0.04928 0.05055 0.05256 0.05533 0.05566 0.05591 0.05660 0.05693 0.05778 0.05796 0.06000 0.06138 0.06337 0.06489 0.06734 0.06969 0.07195 0.08193 0.08470 0.08602 0.09324 0.10778 0.13195 0.14900 0.15773 0.15874 0.15969 0.15993 0.15998 0.16000 0.16002 0.16005 0.16018 0.16044 0.16112 0.16161 0.16841 0.17580 0.18346 0.19336 0.20437 0.21343 0.22088 0.22419 0.23489 0.23809 0.23839 0.24183 0.24573 0.25133 0.25427 0.26270 0.26560 0.27723 0.28363 0.28996 0.29135 0.29665 0.29902 0.30225 0.30996 0.32132 0.33544 0.33820 0.34013 0.34050 0.34109 0.34116 0.34129 0.34156 0.34187 0.34218 0.34336 0.34381 0.34461 0.34543 0.34671 0.35124 0.35153 0.35179 0.35266 0.35765 0.35798 0.36278 0.38831 0.39150 0.40467 0.41086 0.41552 0.42088 0.43259 0.44216 0.45780 0.46617 0.47174 0.47581 0.48050 0.49908 0.55338 0.59030 0.64039 0.82544 0.88089 RFO step: Lambda=-2.30747866D-07. 1 2 0.00113798 0.00000060 0.00000056 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.69840 2.39991 2.60973 2.89119 2.38908 2.83235 2.81179 2.60088 2.67709 2.71894 2.65230 2.67448 2.51595 2.91957 2.87934 2.09384 2.92880 2.08930 2.07448 2.92641 2.08399 2.08305 2.08597 2.09026 2.67839 2.87385 2.80601 2.69895 2.67584 2.68521 2.05407 2.65786 2.06760 2.66401 2.91379 2.90658 2.91367 2.66784 2.06797 2.06567 2.08702 2.08912 2.08039 2.08466 2.08459 2.08780 2.08056 2.08920 2.08698 2.11446 1.96797 2.18971 2.12183 2.22032 1.87792 2.18065 1.84925 1.78210 1.87856 1.90212 2.08661 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2.87942 2.09388 2.92892 2.08934 2.07450 2.92636 2.08400 2.08307 2.08600 2.09026 2.67848 2.87383 2.80600 2.69904 2.67585 2.68526 2.05409 2.65789 2.06761 2.66401 2.91377 2.90647 2.91363 2.66788 2.06798 2.06569 2.08702 2.08916 2.08047 2.08472 2.08463 2.08783 2.08057 2.08920 2.08703 2.11444 1.96800 2.18957 2.12192 2.22016 1.87793 2.18071 1.84936 1.78206 1.87855 1.90213 2.08681 1.92782 1.87832 1.81708 1.88186 1.96806 1.92708 1.95088 1.91590 1.82566 1.90574 1.95779 1.93879 1.95186 1.88410 1.81163 1.92453 1.90033 1.98446 1.96709 1.87451 2.00372 1.82192 2.45616 2.13575 2.11833 2.02906 1.92672 2.09457 2.26176 2.11915 2.04541 2.11858 2.12224 2.11591 2.04082 1.94879 2.13754 2.19593 2.16982 1.93403 2.17933 2.09273 2.08614 2.10393 2.11899 2.03125 2.13235 1.91069 1.77068 1.90927 1.94666 1.96920 1.94670 2.09564 2.09690 2.09023 2.08510 2.09309 2.10494 1.92631 1.90518 1.94201 1.88628 1.90535 1.89764 1.92857 1.92825 1.91851 1.88810 1.89965 1.90008 1.94306 1.90593 1.92653 1.89692 1.90389 1.88640 -0.00678 3.13212 1.08165 3.14050 -1.08439 -0.34116 1.87025 -2.38070 2.89205 -1.17973 0.85250 -0.03393 -2.16559 2.06517 3.02008 0.88841 -1.16401 3.02203 -0.12930 -0.02038 3.11148 0.14907 -3.03706 -3.08976 0.00729 -0.81166 2.34017 2.44307 -0.68829 -0.00208 3.09565 3.04503 -0.14041 0.00897 -3.11708 -0.00414 -3.10010 0.57355 -1.47367 2.69157 -1.49545 2.74052 0.62258 2.59448 0.54727 -1.57067 1.11559 -1.95781 3.13452 0.06112 -0.93218 2.27760 -0.61298 1.46339 -2.73202 1.40265 -2.80417 -0.71640 -2.74241 -0.66604 1.42173 0.39765 2.48901 -1.65563 -1.65624 0.43512 2.57367 2.52060 -1.67122 0.46733 -0.01004 3.11409 3.06765 -0.09140 -2.23708 0.80296 0.91414 -2.32901 -0.02754 3.11134 3.13296 -0.01135 -0.12512 3.11386 3.00581 -0.03840 3.13336 -0.03815 0.00200 3.11368 0.17741 -3.00246 -3.06119 0.04213 0.03270 -3.13972 -3.07867 0.03210 3.09596 -0.03422 -0.00917 -3.13936 0.93627 3.00702 -1.18182 -1.00919 1.06156 -3.12728 3.06680 -1.14564 0.94872 1.03939 -1.04949 3.13638 3.07207 0.98319 -1.11413 -0.99167 -3.08054 1.10532 1.18411 -3.00447 -0.93299 -0.94722 1.14738 -3.06432 3.12879 -1.05979 1.01169 -0.02926 3.10084 -3.14015 -0.01004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.005061 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.754029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 17 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 20 13 18 21 18 8 11 13 12 15 17 14 17 9 12 27 10 28 29 11 30 31 32 33 14 16 18 16 19 20 34 22 35 23 24 25 26 23 36 37 38 39 40 41 42 43 44 45 46 1.9571 1.27 1.381 1.53 1.2642 1.4988 1.4879 1.3763 1.4167 1.4388 1.4035 1.4153 1.3314 1.545 1.5237 1.108 1.5499 1.1056 1.0978 1.5486 1.1028 1.1023 1.1038 1.1061 1.4173 1.5208 1.4849 1.4282 1.416 1.421 1.087 1.4065 1.0941 1.4097 1.5419 1.5381 1.5418 1.4118 1.0943 1.0931 1.1044 1.1055 1.1009 1.1032 1.1031 1.1048 1.101 1.1056 1.1044 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 18 8 8 11 12 12 15 14 5 5 5 9 9 12 8 8 8 10 10 28 9 9 9 11 11 30 5 5 5 10 10 32 6 6 8 2 2 5 7 7 12 6 6 16 13 13 15 6 6 7 3 3 4 15 15 22 1 1 16 3 3 3 24 24 25 19 19 23 20 20 22 21 21 21 38 38 39 21 21 21 41 41 42 21 21 21 44 44 45 3 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 11 13 13 15 17 17 17 9 12 27 12 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 8 14 14 5 16 16 12 18 18 16 19 19 15 20 20 7 34 34 4 14 14 22 35 35 16 23 23 24 25 26 25 26 26 23 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 121.1499 112.7565 125.461 121.5721 127.2147 107.5969 124.9418 105.9542 102.107 107.6336 108.9833 119.554 110.4618 107.6232 104.1111 107.8182 112.7547 110.4012 111.7878 109.7845 104.5981 109.203 112.1708 111.0831 111.8316 107.9497 103.7989 110.2655 108.8798 113.702 112.7052 107.4036 114.81 104.3893 140.723 122.3686 121.3736 116.2556 110.3968 120.0121 129.5846 121.4237 117.1887 121.3849 121.6036 121.2239 116.9292 111.6591 122.4774 125.8106 124.3306 110.8175 124.8516 119.906 119.5282 120.5433 121.4101 116.3774 122.1786 109.4741 101.4507 109.4093 111.5276 112.8201 111.5394 120.0719 120.1401 119.7648 119.4638 119.9225 120.6104 110.3683 109.1456 111.2728 108.0781 109.1754 108.7282 110.4925 110.4736 109.9262 108.1859 108.8412 108.8721 111.3337 109.1924 110.3902 108.6809 109.0818 108.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 11 11 11 13 13 13 8 8 8 13 13 13 8 8 11 11 15 15 17 17 12 12 17 17 12 12 15 15 17 17 14 14 5 5 5 12 12 12 27 27 27 5 5 9 9 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 8 8 2 2 5 5 7 7 12 12 6 6 19 19 6 6 16 16 13 13 15 15 15 15 35 35 1 1 16 16 3 3 3 25 25 25 26 26 26 3 3 3 24 24 24 26 26 26 3 3 3 24 24 24 25 25 25 19 19 36 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 18 18 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 14 14 17 17 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 4 14 24 25 26 9 12 27 9 12 27 10 32 33 10 32 33 2 16 2 16 8 14 8 14 16 19 16 19 7 34 7 34 12 18 6 34 10 28 29 10 28 29 10 28 29 6 14 6 14 6 14 11 30 31 11 30 31 11 30 31 5 32 33 5 32 33 5 32 33 7 18 7 18 15 20 15 20 3 4 3 4 13 20 13 20 22 35 22 35 1 23 1 23 23 36 23 36 22 37 22 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 37 20 -0.3312 179.4766 61.9174 179.8704 -62.1903 -19.5285 107.1641 -136.3934 165.7004 -67.607 48.8355 -1.968 -124.1035 118.3004 173.0337 50.8982 -66.6979 173.1668 -7.372 -1.1722 178.289 8.5231 -174.0082 -177.0 0.4688 -46.4693 134.1194 139.9565 -39.4548 -0.1443 177.3522 174.4905 -8.013 0.561 -178.5945 -0.2501 -177.6457 32.8591 -84.4215 154.2222 -85.6821 157.0373 35.6811 148.6529 31.3723 -89.9839 63.9158 -112.2095 179.5886 3.4632 -53.414 130.4607 -35.1302 83.8387 -156.5361 80.3457 -160.6853 -41.0602 -157.1349 -38.166 81.4592 22.8038 142.6282 -94.8387 -94.8858 24.9386 147.4716 144.4332 -95.7424 26.7907 -0.6359 178.4153 175.7335 -5.2153 -128.1796 45.979 52.3534 -133.4879 -1.4194 178.3872 179.6076 -0.5858 -7.1863 178.4156 172.2002 -2.1978 179.5225 -2.1943 0.111 178.3942 10.1866 -172.0069 -175.3927 2.4139 1.8769 -179.8809 -176.3887 1.8535 177.3846 -1.9599 -0.5259 -179.8703 53.6161 172.2548 -67.7521 -57.8437 60.7949 -179.2119 175.7028 -65.6586 54.3346 59.5032 -60.1789 179.649 175.9625 56.2804 -63.8917 -56.8861 -176.5682 63.2597 67.872 -172.125 -53.4334 -54.2511 65.7518 -175.5565 179.3017 -60.6954 57.9962 -1.6779 177.6619 -179.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.12559999999974 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845565 0.000000 8.958471 7.236966 0.000000 8.802976 6.508596 2.301900 0.000000 4.328994 2.299338 5.058176 4.593989 0.000000 5.436709 4.152845 4.320928 4.431149 2.986091 0.000000 7.642776 5.991603 3.142157 3.236430 4.495796 2.240122 0.000000 5.210219 3.652499 3.841632 3.955226 1.454842 2.511950 3.731489 0.000000 6.360402 4.618552 3.433518 3.487210 2.355541 3.851441 4.444814 1.531015 0.000000 6.520994 4.272053 4.235198 3.376897 2.353554 4.437748 4.940972 2.404381 1.525572 0.000000 5.191193 2.840536 5.374687 4.501554 1.456885 4.240587 5.329521 2.407998 2.376312 1.519280 0.000000 5.849889 4.208255 3.281267 3.367724 2.366849 1.383771 2.269493 1.487127 2.554345 3.224689 3.374099 0.000000 3.158911 1.231786 6.156974 5.686599 1.381133 3.060135 4.973934 2.527939 3.699537 3.675882 2.485762 3.064427 0.000000 7.195671 5.383395 2.334627 2.384247 3.534726 2.192279 1.365263 2.628360 3.111357 3.657462 4.217870 1.379824 4.323768 0.000000 4.242178 3.563547 5.619439 5.742893 3.098775 1.419767 3.605633 3.029741 4.548416 5.107510 4.514954 2.508613 2.582293 3.580188 0.000000 2.955603 2.337781 6.317898 6.221334 2.474321 2.486144 4.692988 2.963085 4.427831 4.786707 3.838044 3.077127 1.491764 4.360077 1.410314 0.000000 6.686498 5.346106 4.178128 4.313729 4.209735 1.378443 1.312990 3.630743 4.734022 5.274791 5.306770 2.205844 4.340341 2.121380 2.504043 3.746736 0.000000 8.284555 6.287011 1.376384 1.250580 4.245811 3.601450 2.414863 3.297286 3.076840 3.493884 4.510820 2.539952 5.296396 1.432512 4.954144 5.587222 3.479686 0.000000 4.687216 4.667796 6.496844 6.844775 4.483955 2.420347 4.229090 4.321196 5.827650 6.491305 5.911479 3.687394 3.835938 4.549240 1.407035 2.431174 2.959554 5.964526 0.000000 1.917158 2.756482 7.650192 7.626975 3.636273 3.750797 5.975778 4.218039 5.630351 5.987022 4.878486 4.452102 2.443663 5.735263 2.427390 1.407314 4.910293 6.978887 2.780695 0.000000 10.161415 8.334206 1.431571 2.718894 6.109184 5.720704 4.442559 4.960940 4.181234 4.803105 6.154679 4.606399 7.317374 3.662876 7.013046 7.626068 5.562407 2.403462 7.923957 8.962951 0.000000 4.112443 4.882349 7.792277 8.133943 5.205620 3.710371 5.619622 5.253263 6.774900 7.406883 6.620611 4.889419 4.289168 5.876182 2.436151 2.811332 4.345416 7.277218 1.395157 2.408097 9.209472 0.000000 2.789089 4.095960 8.297152 8.474986 4.864480 4.227798 6.363602 5.209762 6.689243 7.191413 6.186535 5.197377 3.747444 6.373669 2.809899 2.438922 5.154135 7.714402 2.411137 1.394121 9.671807 1.388617 0.000000 11.130007 9.105183 2.403456 2.792878 7.008469 6.361224 4.655609 5.999746 5.334297 5.669987 6.998812 5.387222 8.150638 4.192438 7.745632 8.459167 5.926274 2.891563 8.606061 9.838449 1.528087 9.957237 10.511135 0.000000 10.893702 9.358655 2.387285 4.214245 7.089132 6.550080 5.366289 5.792064 5.044192 5.935114 7.251269 5.524288 8.270111 4.704443 7.759527 8.429601 6.387287 3.682933 8.526053 9.686421 1.527129 9.763663 10.287125 2.511766 0.000000 9.968179 8.011608 2.403553 2.804289 5.786633 6.162190 5.263545 4.821318 3.653665 4.017165 5.501032 4.865786 7.114035 4.197017 7.352109 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6.602674 5.004348 6.292520 5.821725 5.496634 6.571691 5.577220 7.953620 4.419509 7.997968 8.577606 6.259836 3.082387 8.958923 9.992363 1.541912 10.313775 10.784111 0.000000 11.950678 9.610920 2.375046 4.340880 8.037271 6.734106 4.617905 7.229501 7.184653 7.223416 8.112685 6.089708 8.855048 4.685619 8.164618 9.096046 5.933768 3.705880 8.785276 10.460982 1.538098 10.191731 10.962012 2.546324 0.000000 11.445197 9.417774 2.507167 3.063772 7.418411 6.576974 4.975127 6.332333 5.899512 6.235018 7.454197 5.573383 8.489822 4.411931 7.931847 8.750600 6.222473 3.083394 8.623561 10.080297 1.541849 9.978841 10.642878 2.568829 2.546448 0.000000 4.764582 4.042059 5.594623 4.293075 2.134141 2.677695 4.359777 1.108010 2.193508 3.367345 3.315218 2.138119 2.805653 3.448145 2.712561 2.697535 3.981587 4.322081 3.719610 3.674382 6.824404 4.498029 4.475397 7.200237 7.955212 6.933971 0.000000 5.992414 4.919461 5.967987 3.914631 2.790210 4.614395 5.720925 2.157469 1.105608 2.195238 2.864789 3.517980 4.001400 4.425272 4.925675 4.607490 5.768877 4.591869 6.046359 5.523758 6.805896 6.777605 6.545412 6.802287 8.202290 6.739551 2.339966 0.000000 7.186827 5.636854 4.304133 2.177315 3.325747 4.193978 4.586103 2.214503 1.097768 2.206843 3.407536 2.829540 4.630742 3.192053 4.994100 5.137031 5.004781 2.967516 6.075507 6.309203 5.047539 7.102103 7.201162 5.159181 6.464077 4.939717 2.767112 1.802527 0.000000 7.221882 4.762701 4.239081 2.538968 2.948040 4.442708 4.603721 2.869735 2.177746 1.102800 2.200673 3.210068 4.192666 3.358206 5.347880 5.246416 5.087614 3.100411 6.679449 6.547144 4.941950 7.730250 7.676129 4.470792 6.258882 5.468557 3.923365 3.078329 2.415984 0.000000 7.078142 5.034422 5.849599 3.788079 3.300362 5.572299 6.172886 3.403012 2.215070 1.102304 2.209711 4.364540 4.572096 4.858007 6.163125 5.736518 6.486548 4.630376 7.500958 6.822480 6.414380 8.349312 8.052142 5.862082 7.832318 6.666928 4.197208 2.459463 2.721130 1.783397 0.000000 5.611843 2.738832 5.939205 4.746780 2.137809 4.420780 5.312176 3.254269 3.370295 2.234033 1.103846 3.789988 2.761938 4.452004 4.826480 4.207630 5.265161 4.884431 6.237585 5.318614 6.913085 7.009247 6.624363 6.454826 8.002059 7.666775 4.161877 3.926303 4.198226 2.429337 2.836607 0.000000 4.940444 2.934147 6.987473 5.341786 2.121930 5.046111 6.355355 3.203276 3.024499 2.223506 1.106119 4.347311 2.843618 5.320524 5.131507 4.228134 6.185383 5.741688 6.488644 5.064906 7.928191 7.043764 6.433121 7.534125 9.174305 8.397504 3.791217 3.046025 4.055277 3.081892 2.431998 1.781115 0.000000 6.871155 5.487406 4.816515 5.687297 4.974071 2.188562 2.155827 4.631614 5.955807 6.391723 6.082754 3.312511 4.733421 3.252417 2.827227 4.070875 1.086968 4.603189 2.897294 5.037499 6.311581 4.155393 5.087842 7.099841 6.517009 7.066217 4.823083 6.754605 6.076298 6.097612 7.492298 6.036110 6.995233 0.000000 5.855996 5.691855 6.379645 6.642920 5.153461 2.633480 3.891163 4.638357 6.084378 6.952247 6.574333 3.852814 4.746230 4.431617 2.174690 3.463855 2.735904 5.828713 1.094127 3.903574 7.862108 2.177010 3.436128 8.754085 8.288729 8.223146 4.238784 6.539490 6.296650 7.021818 7.997106 6.871133 7.250224 2.478108 0.000000 5.047110 6.159595 8.809547 8.786996 6.271952 4.608277 6.303093 6.099854 7.563366 8.428777 7.743334 5.806641 5.468721 6.699909 3.436771 3.955344 5.052574 8.121276 2.172874 3.428573 10.301072 1.094323 2.173598 11.104825 10.787125 10.620272 5.435112 7.729533 8.000788 8.743347 9.388547 8.092258 8.129369 4.678150 2.512169 0.000000 2.937582 5.097632 9.856022 9.348051 5.780387 5.350620 7.478942 6.077263 7.425926 8.095378 7.107095 6.324840 4.732729 7.534654 3.913049 3.460697 6.240680 8.920291 3.435180 2.172466 11.338871 2.181635 1.093105 11.865494 12.049874 11.702891 5.392743 7.354605 8.146915 8.649700 8.905387 7.486845 7.164751 6.099459 4.344714 2.511667 0.000000 10.946155 8.210662 2.704929 3.516050 6.773043 6.457516 4.835545 6.353728 6.043656 5.524576 6.390718 5.560653 7.693317 4.413216 7.841325 8.379209 6.038886 3.315056 8.836858 9.799698 2.186916 10.180319 10.619574 1.104406 2.783146 3.521115 7.330608 7.078950 5.551686 4.435429 5.960105 6.095078 7.379372 6.802956 8.671705 10.991543 11.700795 0.000000 12.239268 9.654161 3.462183 4.003896 7.972129 7.695915 6.037876 7.340756 6.770588 6.419482 7.552604 6.664079 9.033987 5.498129 9.095186 9.677985 7.316880 4.130414 10.035874 11.091569 2.172046 11.397330 11.882423 1.105517 2.788387 2.854697 8.234277 7.701622 6.056448 5.410526 6.665730 7.425806 8.473901 8.128170 9.797526 12.172351 12.963570 1.788750 0.000000 10.624600 8.113196 2.832278 2.440893 6.318508 6.411327 5.141446 5.703260 5.022757 4.647633 5.851991 5.232854 7.462491 4.275352 7.741013 8.184585 6.306336 2.890585 8.793941 9.583501 2.195719 10.101318 10.458836 1.100894 3.509089 2.796453 6.623898 5.942829 4.361271 3.673936 4.896839 5.834793 6.746289 7.243761 8.696188 10.947013 11.520534 1.797328 1.793231 0.000000 11.956027 9.821516 2.589924 4.692052 8.239481 6.589153 4.424344 7.322474 7.423258 7.661961 8.503173 6.087353 8.985489 4.688754 7.981183 9.041301 5.685330 3.914227 8.436539 10.352960 2.184197 9.834974 10.718781 3.504677 1.103155 2.776213 7.926276 8.413268 6.681144 6.775607 8.349711 8.462988 9.575297 6.178009 7.825524 10.337646 11.791747 3.779470 3.811063 4.353261 0.000000 11.774065 9.288955 2.595722 4.690152 7.935191 6.614681 4.455789 7.303674 7.383705 7.260969 7.985028 6.096089 8.643888 4.700251 8.034686 8.932442 5.722536 3.917976 8.684411 10.300842 2.183928 10.080644 10.824359 2.770999 1.103117 3.504849 8.095036 8.451308 6.798087 6.248517 7.920296 7.732129 9.065785 6.214152 8.224776 10.694314 11.912085 2.550428 3.110029 3.786709 1.787012 0.000000 12.981707 10.597358 3.370967 5.073469 8.987367 7.812780 5.718928 8.174156 7.995096 7.984020 8.962155 7.108175 9.860064 5.720953 9.245400 10.152451 7.037132 4.626261 9.874759 11.525513 2.178223 11.281060 12.045917 2.824449 1.104818 2.819411 8.910953 8.983201 7.218067 7.000438 8.490865 8.845589 9.998397 7.617332 9.369845 11.871469 13.133957 3.175401 2.613862 3.829776 1.795767 1.796082 0.000000 10.925349 8.982020 2.832952 2.453176 6.866937 6.386699 5.114828 5.748849 5.114170 5.503501 6.830819 5.230583 8.034014 4.269388 7.674431 8.367746 6.271088 2.893484 8.453394 9.677047 2.196497 9.760431 10.314740 2.796814 3.509745 1.100985 6.334637 5.871984 4.100195 4.841575 5.838491 7.155667 7.701079 7.212633 8.162543 10.456250 11.354534 3.798607 3.186033 2.572804 3.791359 4.354054 3.826082 0.000000 12.512701 10.428678 3.461698 4.011619 8.433535 7.672942 6.012497 7.377145 6.841678 7.093574 8.369753 6.661062 9.533133 5.492032 9.034331 9.839568 7.283341 4.131725 9.722484 11.175070 2.172625 11.079792 11.748064 2.856172 2.788475 1.105558 7.991134 7.644244 5.861933 6.300735 7.418633 8.551472 9.287960 8.097229 9.301806 11.709369 12.807528 3.865804 2.698231 3.187956 3.117215 3.809007 2.608119 1.792807 0.000000 11.431056 9.615215 2.702499 3.526649 7.618163 6.411079 4.782953 6.418044 6.167692 6.720623 7.859841 5.552057 8.607405 4.398586 7.724744 8.674841 5.971699 3.314914 8.250496 9.948942 2.187121 9.596266 10.373328 3.521207 2.784845 1.104381 6.879589 6.974033 5.200092 6.037392 7.250847 8.130972 8.815801 6.742207 7.739692 10.146136 11.417912 4.351746 3.865133 3.797390 2.557770 3.783587 3.169843 1.796338 1.788866 0.000000 0.4198308 0.0825468 0.0732298 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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19110 NPrTT= 97171 LenC2= 16310 LenP2D= 50619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 5.69D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1137.32528000136 -1136.97134283272 0.353937168631 -1137.54081523207 -0.569472399344 -1137.51935560718 0.021459624892 -1137.79032190318 -0.270966296002 -1137.84783224591 -0.057510342728 -1137.85074304989 -0.002910803987 -1137.85185594923 -0.001112899335 -1137.85197766289 -0.000121713667 -1137.85199457842 -0.000016915530 -1137.85199686814 -0.000002289713 -1137.85199709266 -0.000000224522 -1137.85199711833 -0.000000025672 -1137.85199712066 -0.000000002332 -1137.85199712104 -0.000000000379 -1137.85199712106 -0.000000000017 -1137.85199712107 -0.000000000010 -1137.85199712 17 1.125449454992e+03 -7.414624234763e+03 2.767555345768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294057 IEndB= 294057 NGot= 939524096 MDV= 939337582 LenX= 939337582 LenY= 939246540 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. -5.25373538e-01 -5.05644741e-01 1.77246900e+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 35 8 8 8 7 7 7 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 0.009770968 0.012866105 0.004011060 0.020602563 0.039274002 -0.033336266 0.033865088 -0.019307740 0.010970914 0.007088549 0.003067035 -0.012718278 0.017106398 0.004826802 -0.004617335 0.012234914 0.001440804 0.005051631 -0.014950825 -0.023152368 -0.012556720 0.000172077 -0.015225973 0.006202079 0.004308856 0.009904515 0.009201811 -0.007571207 0.001321872 -0.006743711 0.006612017 0.014149314 -0.006241463 -0.014297888 0.012651936 0.007968934 -0.037620090 -0.020286911 0.016560416 0.006169077 0.007953256 0.011200518 0.003204097 -0.010230320 0.003492283 -0.002139293 0.010763719 0.001638507 0.024642778 -0.029678713 -0.014886337 -0.026023975 0.014876736 -0.004573106 -0.001611014 -0.010354407 0.002351063 0.006621716 -0.010912851 0.009039578 -0.037065215 0.017765308 -0.008571651 -0.004345409 -0.009668174 -0.003709837 0.013966643 -0.000866769 0.003472309 -0.014931484 -0.004172011 -0.008688767 0.007881923 -0.005774990 0.004730358 -0.009483070 0.015925122 0.009353533 0.002844504 -0.003954275 0.007122168 0.002250074 0.001117153 0.005607482 -0.006734661 -0.008459850 -0.000846700 -0.004326237 -0.003107292 -0.004699056 -0.002231992 0.004998302 0.000794103 0.003048540 0.002337423 -0.004476097 0.002267505 0.010294165 0.000839251 0.002523059 -0.001388436 -0.002449095 -0.006206374 -0.002109238 -0.000610282 0.002517689 -0.004749184 0.000748489 0.003900963 0.003565112 0.001247335 0.000749423 -0.006232576 0.001350078 -0.005823429 -0.001017268 0.004477663 0.004691970 0.003458583 -0.001661813 0.003128963 0.003601217 0.004665366 -0.001119447 -0.006002718 -0.001729603 -0.004130744 0.002900220 -0.001809410 0.001988686 -0.003906762 -0.007162435 -0.006017541 0.000161790 0.002093303 0.002470858 0.001338333 0.007897728 0.039274002 0.011250266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.89410992832 -1137.89479749956 -0.000687571239 -1137.89479688367 0.000000615887 -1137.89479914059 -0.000002256921 -1137.89480094918 -0.000001808583 -1137.89480116128 -0.000000212105 -1137.89480117754 -0.000000016260 -1137.89480117797 -0.000000000424 -1137.89480117826 -0.000000000295 -1137.89480117819 0.000000000066 -1137.89480118 10 1.123622397390e+03 -7.281811544631e+03 2.702689129212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294057 IEndB= 294057 NGot= 939524096 MDV= 939337582 LenX= 939337582 LenY= 939246540 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792686 -18.752581 -18.737826 -14.088932 -14.042190 -14.006976 -10.030748 -10.009834 -9.991620 -9.985226 -9.974348 -9.973347 -9.972487 -9.971104 -9.957708 -9.951220 -9.942752 -9.941659 -9.940287 -9.935600 -9.904939 -9.902234 -9.885082 -9.884927 -9.884574 -0.997627 -0.967571 -0.952779 -0.920952 -0.876934 -0.852786 -0.813565 -0.762244 -0.742276 -0.739441 -0.726147 -0.713569 -0.690140 -0.676774 -0.625469 -0.624954 -0.622446 -0.614069 -0.601064 -0.575250 -0.550228 -0.544457 -0.529951 -0.525493 -0.496102 -0.488501 -0.468067 -0.459573 -0.452076 -0.443329 -0.434314 -0.424601 -0.417549 -0.408258 -0.406108 -0.402176 -0.399661 -0.394690 -0.390833 -0.382069 -0.377203 -0.373520 -0.365289 -0.360064 -0.355700 -0.352233 -0.341613 -0.340465 -0.338220 -0.327952 -0.320756 -0.320549 -0.315472 -0.305841 -0.303164 -0.301722 -0.295696 -0.283332 -0.278593 -0.258193 -0.252275 -0.247155 -0.234153 -0.231987 -0.228834 -0.218305 -0.210860 -0.207566 -0.088107 -0.084149 -0.067265 -0.054926 -0.032567 -0.019336 0.036787 0.042951 0.048751 0.052372 0.054068 0.061916 0.078130 0.082510 0.086931 0.090610 0.091618 0.102482 0.107921 0.111935 0.115449 0.119890 0.121882 0.123306 0.124948 0.131205 0.136324 0.138924 0.143356 0.154885 0.159572 0.162688 0.166035 0.168186 0.172625 0.173937 0.179412 0.180959 0.184554 0.193197 0.200528 0.202816 0.205922 0.209414 0.215116 0.225131 0.228644 0.234201 0.238161 0.242370 0.246213 0.247418 0.256414 0.260599 0.271084 0.272157 0.276740 0.279443 0.285133 0.289112 0.289801 0.298742 0.299213 0.309558 0.313342 0.320937 0.324351 0.329094 0.333086 0.340102 0.341108 0.346024 0.352253 0.356339 0.360859 0.367565 0.370315 0.371764 0.376129 0.376430 0.386311 0.390389 0.394005 0.403819 0.405127 0.411423 0.418378 0.426764 0.430930 0.435109 0.439515 0.442573 0.449352 0.455865 0.463770 0.467718 0.471665 0.480120 0.482026 0.485451 0.498285 0.504143 0.507998 0.522144 0.524696 0.533870 0.538340 0.548298 0.560975 0.573310 0.587762 0.588100 0.592449 0.609931 0.615990 0.627936 0.635547 0.669136 0.675876 0.689702 0.702782 0.723255 0.729175 0.747461 0.774972 0.791998 0.803141 0.813042 0.839298 0.841625 0.857985 0.873751 0.883849 0.897989 0.901054 0.912002 0.913795 0.936627 0.940949 0.947609 0.953446 0.977360 0.989022 0.990632 0.995842 0.999661 1.020279 1.043277 1.048516 1.051831 1.066274 1.075972 1.081686 1.103772 1.115215 1.124701 1.126731 1.134344 1.139934 1.147445 1.161355 1.164270 1.173937 1.179612 1.187912 1.190734 1.231214 1.233811 1.250858 1.277147 1.284845 1.304775 1.330938 1.354713 1.411641 1.439268 1.493674 1.515489 1.552379 1.720273 1.749469 1.814175 7.932893 22.262119 22.398009 22.468884 22.487576 22.514161 22.520290 22.556293 22.573824 22.591992 22.616127 22.624837 22.630457 22.632169 22.638150 22.646414 22.669749 22.672836 22.716044 22.761390 31.492868 31.519980 31.555346 41.557900 41.571596 41.583125 29.114894 29.116542 29.117198 22.043620 22.044898 22.046160 15.955679 15.955617 15.955093 15.956300 15.958230 15.955256 15.962673 15.953889 15.952870 15.952740 15.955250 15.954081 15.954503 15.958465 15.956342 15.957194 15.955722 15.955754 15.955568 2.454334 1.850260 2.355927 2.781421 2.004370 1.838589 1.583029 1.061251 1.678219 1.541253 1.483278 1.672523 1.492860 1.658898 1.568078 1.348955 1.476709 1.685803 1.612033 1.627201 1.466862 1.578894 1.575827 1.417829 1.481178 1.294752 1.532516 1.348044 1.368603 1.375356 1.498152 1.569378 1.318890 1.264687 1.495993 1.406100 1.272973 1.243886 1.300257 1.325393 1.386767 1.512560 1.209680 1.438206 1.521213 1.539441 1.472074 1.231203 1.261973 1.565168 1.236862 1.255775 1.314148 1.282497 1.401958 1.182474 1.137835 2.050662 1.315567 0.839695 1.713537 2.091234 1.783638 1.288913 1.492070 2.401297 2.028242 2.301412 1.694218 1.656523 1.876200 1.540215 1.866239 2.006979 0.502208 2.094944 2.148490 0.827567 0.454810 1.533949 1.406811 1.207463 1.368865 1.371143 1.395112 1.269053 1.455876 1.481188 1.239766 1.358096 1.234420 1.235555 1.409204 1.518049 1.409740 1.643888 1.438116 1.566996 1.206693 1.146298 1.421656 1.462978 0.881535 1.319221 1.769368 1.413031 1.259159 1.677188 1.378365 1.433679 1.509351 1.346342 1.427550 1.560404 1.729905 1.465930 1.667123 1.478095 1.631694 1.556405 1.838431 1.678860 1.543754 1.682622 1.593191 1.279084 1.183275 1.836077 1.478656 1.739026 1.368070 1.719998 1.700926 1.413511 1.485787 1.447382 2.092987 1.730989 1.744954 1.887881 1.828901 1.859745 1.852570 1.833848 1.570943 1.679946 2.184678 2.128072 2.348626 1.943911 2.122723 1.950341 1.819034 1.705082 2.300410 1.972410 2.229739 2.249384 2.087159 2.753357 1.841176 2.249084 1.999705 1.616679 2.202014 2.831472 2.373772 1.852172 2.048302 1.861843 2.040829 2.217387 2.377204 2.298288 1.943676 1.982474 2.241887 2.307360 2.449209 2.595077 2.252513 2.058541 2.316565 2.037779 2.201428 1.936041 2.499624 2.226282 2.267857 2.435621 2.262451 2.321341 2.623107 2.581478 2.468567 2.585649 2.662007 2.471323 2.643942 2.706809 2.737691 2.795777 2.877275 2.892656 2.874644 2.802556 2.898271 3.131281 2.788241 2.851775 2.882244 2.947420 2.899641 2.868466 2.853627 2.866396 2.777303 2.802793 2.784129 2.718653 2.958183 2.888219 2.730908 2.745993 2.831002 2.647000 2.640548 2.828680 2.894339 2.721911 2.983939 2.798937 2.976000 2.818771 2.774169 2.747236 2.763932 2.840550 2.850041 2.816070 3.203309 3.343692 3.015896 2.958290 3.865001 4.108971 4.087081 5.217531 5.166954 5.413568 3.515401 57.407057 57.414696 57.401630 57.415247 57.407098 57.407919 57.403838 57.402554 57.405608 57.400808 57.397802 57.390534 57.371405 57.391859 57.397807 57.398492 57.371724 57.394662 57.383564 80.070818 80.073362 80.069379 105.846633 105.841887 105.840005 1.123622397390D+03 PT18800.400S Tue Aug 1 01:12:48 2017 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 Br O O O N N N 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 0.065334 -0.227418 -0.247106 -0.239876 -0.152027 -0.240190 -0.013842 -0.219987 -0.515622 -0.507361 -0.369836 0.315278 0.186235 -0.151217 0.339889 0.172930 -0.319786 0.200061 -0.358861 -0.361313 0.364363 -0.236575 -0.220467 -0.749446 -0.728310 -0.768532 0.291832 0.233587 0.278392 0.279954 0.238553 0.263483 0.236414 0.272211 0.252106 0.247671 0.264597 0.234543 0.217857 0.276134 0.222022 0.235794 0.215221 0.287964 0.224462 0.210885 0.00000 -14.00698 -10.03075 -10.00983 -9.99162 -9.98523 -9.97435 -9.97335 -9.97249 -9.97110 -9.95771 -9.95122 -9.94275 -9.94166 -9.94029 -9.93560 -9.90494 -9.90223 -9.88508 -9.88493 -9.88457 -0.99763 -0.96757 -0.95278 -0.92095 -0.87693 -0.85279 -0.81356 -0.76224 -0.74228 -0.73944 -0.72615 -0.71357 -0.69014 -0.67677 -0.62547 -0.62495 -0.62245 -0.61407 -0.60106 -0.57525 -0.55023 -0.54446 -0.52995 -0.52549 -0.49610 -0.48850 -0.46807 -0.45957 -0.45208 -0.44333 -0.43431 -0.42460 -0.41755 -0.40826 -0.40611 -0.40218 -0.39966 -0.39469 -0.39083 -0.38207 -0.37720 -0.37352 -0.36529 -0.36006 -0.35570 -0.35223 -0.34161 -0.34046 -0.33822 -0.32795 -0.32076 -0.32055 -0.31547 -0.30584 -0.30316 -0.30172 -0.29570 -0.28333 -0.27859 -0.25819 -0.25227 -0.24715 -0.23415 -0.23199 -0.22883 -0.21830 -0.21086 -0.20757 -0.08811 -0.08415 -0.06726 -0.05493 -0.03257 -0.01934 0.03679 0.04295 0.04875 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0.90105 0.91200 0.91380 0.93663 0.94095 0.94761 0.95345 0.97736 0.98902 0.99063 0.99584 0.99966 1.02028 1.04328 1.04852 1.05183 1.06627 1.07597 1.08169 1.10377 1.11522 1.12470 1.12673 1.13434 1.13993 1.14744 1.16135 1.16427 1.17394 1.17961 1.18791 1.19073 1.23121 1.23381 1.25086 1.27715 1.28484 1.30477 1.33094 1.35471 1.41164 1.43927 1.49367 1.51549 1.55238 1.72027 1.74947 1.81418 7.93289 22.26212 22.39801 22.46888 22.48758 22.51416 22.52029 22.55629 22.57382 22.59199 22.61613 22.62484 22.63046 22.63217 22.63815 22.64641 22.66975 22.67284 22.71604 22.76139 31.49287 31.51998 31.55535 41.55790 41.57160 41.58313 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 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0.41177 -0.00656 0.30619 -0.36100 0.82381 0.12419 0.18884 0.05852 -0.20960 -0.32438 -1.25920 0.39034 0.13742 0.44565 0.80073 0.09340 -0.27862 0.27077 0.67235 1.15964 -0.16228 -0.48279 0.17954 0.27503 -0.12779 0.06730 0.06128 0.02249 0.02697 0.07601 0.04740 0.00826 -0.00935 -0.22271 0.02878 0.01006 0.00465 0.00152 -0.02728 -0.07240 0.00817 -0.00620 -0.00070 0.00367 -0.00028 -0.00328 0.06723 -0.02339 0.07250 0.04505 0.09679 -0.00367 -0.00883 0.00899 -0.00118 -0.00313 -0.00034 -0.00747 -0.01759 -0.00719 -0.01146 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.21545 0.78960 1.20124 1.13695 1.31675 0.39090 0.35503 0.48372 0.02397 0.01521 0.02129 1.13254 0.85914 0.97381 0.87683 1.18524 1.15221 1.03138 0.39252 0.39883 0.23777 1.13242 0.85921 0.95110 0.91685 0.98274 1.18913 1.23772 0.17740 0.35014 0.46330 1.13249 0.85919 0.96694 0.87477 1.30704 1.04293 1.03858 0.45179 0.22049 0.39817 1.15928 0.83092 0.82799 0.69810 1.02759 1.05519 0.97632 0.17756 0.28956 0.11829 1.15923 0.83088 0.83028 0.74567 0.97931 0.99543 1.10948 0.11601 0.10640 0.42755 1.15987 0.83015 0.89520 0.77914 1.05154 0.98570 0.85350 0.09341 0.09966 0.27817 1.17435 0.81398 0.72792 0.67808 0.89108 0.88652 0.82059 0.14794 0.03011 0.03830 1.17426 0.81416 0.72303 0.68097 0.92642 0.85191 0.89413 0.15797 0.12594 0.13465 1.17427 0.81423 0.72272 0.64848 0.89355 0.93551 0.83903 0.13319 0.26358 0.07496 1.17433 0.81424 0.73606 0.61497 0.87384 0.85368 0.90174 0.11471 0.12919 0.12879 1.17443 0.81389 0.76143 0.35939 0.86170 0.85106 0.82903 -0.11244 -0.12498 0.21224 1.17444 0.81397 0.77993 0.26711 0.83193 0.82319 0.86238 0.11296 0.13540 0.07143 1.17429 0.81382 0.74618 0.53251 0.90450 0.83454 0.86513 0.06423 0.00741 0.24696 1.17434 0.81390 0.75890 0.37454 0.80102 0.91610 0.86417 -0.01956 -0.06537 0.05571 1.17432 0.81379 0.74987 0.46579 0.90388 0.87729 0.82995 -0.20777 0.03228 0.11286 1.17436 0.81417 0.77843 0.43888 0.85770 0.89057 0.83908 0.14058 0.13110 0.21477 1.17456 0.81373 0.79791 0.26871 0.87675 0.84027 0.74299 0.04867 0.06074 0.15325 1.17435 0.81405 0.75147 0.55322 0.93217 0.87432 0.82093 0.07356 0.18488 0.19138 1.17451 0.81383 0.73938 0.77761 0.88051 0.81597 0.82584 0.03225 0.10013 0.20533 1.17462 0.81394 0.75732 0.44256 0.64420 0.90513 0.90618 0.02497 -0.00597 0.00508 1.17441 0.81412 0.75705 0.53975 0.91794 0.87606 0.81223 -0.00367 0.13779 0.19607 1.17439 0.81406 0.75639 0.53197 0.95277 0.85370 0.80837 0.16547 0.02628 0.13681 1.17423 0.81430 0.72493 0.70148 0.92146 0.91378 0.88479 0.20982 0.20420 0.16601 1.17424 0.81425 0.72726 0.69656 0.90876 0.87124 0.93489 0.18483 0.14040 0.24263 1.17423 0.81430 0.72492 0.70122 0.92284 0.93496 0.86213 0.21124 0.23444 0.13456 0.51328 0.19901 0.51483 0.26349 0.50476 0.20916 0.51245 0.22504 0.51398 0.25378 0.51193 0.23609 0.51253 0.24314 0.51139 0.20499 0.51278 0.22103 0.51350 0.24159 0.51134 0.22857 0.50891 0.26593 0.50882 0.27879 0.50754 0.23005 0.50911 0.25798 0.50914 0.25766 0.50909 0.29255 0.50754 0.22978 0.50882 0.27886 0.50894 0.26641 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 Br O O O N N N 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 0.049897 -0.240275 -0.260002 -0.292384 -0.160801 -0.300243 -0.026351 -0.208874 -0.483446 -0.499514 -0.341565 0.374243 0.127266 -0.189573 0.326242 0.247746 -0.279638 0.222418 -0.370327 -0.365343 0.331975 -0.221756 -0.220215 -0.715000 -0.695057 -0.714832 0.287709 0.221682 0.286075 0.262510 0.232235 0.251984 0.244330 0.283612 0.266186 0.244916 0.260095 0.225158 0.212388 0.262411 0.232913 0.233208 0.198356 0.262675 0.212311 0.224653 0.00000 -3.11274375e-01 -2.87170452e-01 1.51557105e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7912 -0.7299 3.8522 3.9998 -149.5781 -152.8494 -167.2229 -12.5809 16.7515 -3.5047 6.9720 3.7007 -10.6727 -12.5809 16.7515 -3.5047 -200.6039 -44.9780 0.3305 7.2577 -75.1242 59.4392 -65.8537 -30.0460 -1.8197 -4.0589 -11452.1492 -2385.5531 -1140.4149 -412.3350 623.7395 -349.7624 295.3200 525.4965 368.9619 -2495.2025 -2347.8728 -575.6608 37.8478 201.4866 -136.6266 0 -1137.8948012 9.38E-9 3.459E-5 5.1835153,2.7513979,-7.9349133,-9.3535919,12.4543631,-2.605645 C01 [X(C19H20Br1N3O3)] -0.3112744 -0.2871705 1.515571 @ 0.000007461 0.000000915 -0.000001879 0.000017393 -0.000009172 -0.000057246 -0.000060790 0.000032172 -0.000024330 -0.000079245 -0.000013601 -0.000024868 0.000005026 0.000047739 -0.000058450 0.000073876 -0.000106061 -0.000103914 0.000014699 0.000001008 0.000044579 -0.000046554 -0.000007724 0.000002115 0.000066526 -0.000043458 -0.000003222 0.000017777 0.000004526 -0.000057357 -0.000007749 -0.000001826 0.000025884 -0.000010407 0.000064744 0.000086548 -0.000037934 -0.000013360 0.000098472 -0.000074669 -0.000002407 -0.000104971 -0.000053045 -0.000017096 0.000051955 0.000021941 0.000019437 -0.000053589 -0.000030204 -0.000019228 0.000039299 0.000076359 0.000016368 0.000103144 -0.000001480 0.000004102 0.000012816 0.000043895 0.000009934 0.000016149 0.000013496 -0.000029171 -0.000046875 0.000001554 -0.000031168 0.000010926 -0.000023455 0.000027426 -0.000009364 -0.000029399 -0.000056393 0.000024001 0.000038966 0.000068331 0.000033619 0.000020922 0.000011510 -0.000026109 0.000010731 0.000006702 0.000020159 -0.000009797 0.000014723 0.000036479 -0.000005283 0.000032280 -0.000000243 -0.000003517 -0.000010515 0.000015503 0.000002027 0.000005348 -0.000005555 0.000001112 -0.000004051 -0.000014150 0.000003520 0.000001159 -0.000009758 0.000014222 0.000004160 -0.000005964 -0.000006166 -0.000006189 -0.000001289 0.000006209 0.000007487 0.000016847 0.000008556 -0.000015925 0.000011217 0.000002140 0.000009746 -0.000004036 -0.000013227 0.000019145 -0.000022290 0.000025107 0.000023833 -0.000007235 -0.000000865 -0.000023295 0.000010479 -0.000002868 -0.000024083 -0.000007925 -0.000008360 0.000007770 -0.000014073 0.000014347 0.000013689 -0.000011433 0.000000031 0.000003307 0.000010617 -0.000002878 -0.000022837 0.000005319 398.12559999999974 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000107926 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.12559999999974 0 1 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28740.inp" -scrdir="/scratch/" chk=000107926-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 000107926 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 79 16 16 16 14 14 14 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 78.9183361 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 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 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000365 0.000072 0.074792 0.025518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2317.6052245389 301 699 301 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.12559999999974 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178390 0.000000 9.633630 7.409740 0.000000 8.634718 6.548654 2.339832 0.000000 4.321281 2.319190 5.713977 4.459300 0.000000 5.455812 4.030873 4.525503 4.426086 2.948667 0.000000 7.669659 5.770574 2.684552 3.690359 4.523670 2.263154 0.000000 5.183447 3.715023 4.858200 3.498395 1.498815 2.477905 3.845872 0.000000 6.210949 4.656662 4.926958 2.951035 2.367430 3.900190 4.748543 1.544970 0.000000 6.483015 4.312043 5.096923 3.206379 2.389826 4.484953 5.130977 2.440604 1.549856 0.000000 5.238612 2.842066 5.920449 4.414709 1.487938 4.189744 5.304666 2.487109 2.451533 1.548592 0.000000 5.952997 4.230436 3.737264 3.110993 2.439604 1.416656 2.325955 1.523684 2.651562 3.296721 3.405617 0.000000 3.260891 1.269980 6.566147 5.646214 1.376324 2.980268 4.886592 2.556216 3.700260 3.712573 2.500530 3.120302 0.000000 7.311911 5.336353 2.360003 2.438999 3.642688 2.239135 1.415274 2.770182 3.412896 3.850603 4.272687 1.417342 4.360900 0.000000 4.264460 3.587915 5.957278 5.665268 3.074475 1.438800 3.635991 2.941756 4.485379 5.134307 4.516640 2.557847 2.574690 3.645732 0.000000 2.957707 2.436514 6.812048 6.149834 2.461480 2.500540 4.721379 2.926826 4.362787 4.813083 3.862887 3.179166 1.520776 4.467790 1.428225 0.000000 6.660096 5.072296 3.994162 4.631966 4.172359 1.403536 1.331385 3.681075 4.926305 5.392121 5.229195 2.275751 4.189576 2.193499 2.520568 3.725575 0.000000 8.497715 6.367275 1.381009 1.264249 4.480419 3.702216 2.512000 3.548852 3.548816 3.830993 4.705268 2.625999 5.454212 1.484879 5.074944 5.778234 3.599037 0.000000 4.763747 4.779455 6.719402 6.685239 4.458061 2.436594 4.237776 4.172899 5.682274 6.481220 5.918731 3.673770 3.875346 4.551114 1.415993 2.480179 3.003744 5.992354 0.000000 1.957108 3.055971 8.187348 7.499093 3.644143 3.766324 6.002346 4.150965 5.494795 5.996944 4.948627 4.536705 2.563645 5.833790 2.428406 1.420953 4.893401 7.156951 2.810187 0.000000 11.004656 8.695415 1.529954 2.897600 6.926571 6.026670 4.202496 6.065281 5.818591 5.872007 6.907909 5.126589 7.894403 3.816547 7.450727 8.249439 5.520089 2.536502 8.223432 9.634281 0.000000 4.211120 5.095537 8.111710 7.946173 5.195329 3.734126 5.634286 5.112206 6.594602 7.392384 6.660320 4.902232 4.375210 5.901809 2.443178 2.861031 4.376582 7.333172 1.406479 2.436859 9.612381 0.000000 2.875617 4.389141 8.766650 8.303764 4.869230 4.257771 6.394802 5.102794 6.512418 7.185529 6.253814 5.255050 3.866560 6.447180 2.820168 2.477918 5.169163 7.842512 2.441553 1.409735 10.252557 1.411761 0.000000 11.160500 8.596059 2.508222 3.055198 6.916189 6.602673 5.004348 6.292520 5.821725 5.496634 6.571692 5.577221 7.953620 4.419510 7.997969 8.577607 6.259837 3.082387 8.958924 9.992363 1.541912 10.313775 10.784111 0.000000 11.950678 9.610920 2.375047 4.340880 8.037271 6.734106 4.617906 7.229501 7.184653 7.223416 8.112686 6.089708 8.855048 4.685619 8.164619 9.096047 5.933768 3.705880 8.785277 10.460982 1.538098 10.191731 10.962012 2.546324 0.000000 11.445196 9.417773 2.507166 3.063772 7.418411 6.576974 4.975126 6.332332 5.899512 6.235018 7.454197 5.573383 8.489821 4.411931 7.931847 8.750600 6.222473 3.083393 8.623561 10.080297 1.541849 9.978840 10.642877 2.568829 2.546449 0.000000 4.764582 4.042059 5.594623 4.293074 2.134141 2.677695 4.359776 1.108010 2.193508 3.367344 3.315218 2.138119 2.805653 3.448145 2.712561 2.697535 3.981588 4.322081 3.719611 3.674382 6.824403 4.498029 4.475397 7.200237 7.955212 6.933971 0.000000 5.992413 4.919460 5.967987 3.914631 2.790210 4.614395 5.720925 2.157469 1.105608 2.195238 2.864789 3.517980 4.001399 4.425272 4.925675 4.607489 5.768878 4.591870 6.046360 5.523758 6.805896 6.777605 6.545411 6.802287 8.202291 6.739551 2.339966 0.000000 7.186826 5.636853 4.304132 2.177315 3.325747 4.193977 4.586102 2.214502 1.097768 2.206843 3.407536 2.829540 4.630741 3.192053 4.994100 5.137030 5.004781 2.967516 6.075507 6.309203 5.047539 7.102102 7.201161 5.159182 6.464077 4.939717 2.767111 1.802527 0.000000 7.221881 4.762700 4.239081 2.538968 2.948040 4.442707 4.603720 2.869734 2.177746 1.102801 2.200673 3.210069 4.192665 3.358206 5.347880 5.246416 5.087614 3.100411 6.679450 6.547143 4.941951 7.730250 7.676128 4.470792 6.258882 5.468557 3.923365 3.078329 2.415984 0.000000 7.078142 5.034421 5.849598 3.788079 3.300362 5.572298 6.172886 3.403011 2.215069 1.102303 2.209711 4.364540 4.572095 4.858007 6.163125 5.736517 6.486548 4.630376 7.500959 6.822480 6.414380 8.349311 8.052142 5.862082 7.832318 6.666928 4.197207 2.459463 2.721130 1.783397 0.000000 5.611843 2.738832 5.939205 4.746780 2.137810 4.420780 5.312176 3.254269 3.370294 2.234033 1.103845 3.789988 2.761938 4.452005 4.826481 4.207630 5.265162 4.884431 6.237586 5.318615 6.913085 7.009247 6.624364 6.454825 8.002059 7.666774 4.161876 3.926303 4.198225 2.429336 2.836606 0.000000 4.940444 2.934147 6.987472 5.341785 2.121930 5.046111 6.355354 3.203276 3.024498 2.223506 1.106119 4.347312 2.843618 5.320524 5.131507 4.228134 6.185384 5.741688 6.488645 5.064907 7.928191 7.043764 6.433121 7.534125 9.174305 8.397504 3.791216 3.046024 4.055277 3.081892 2.431997 1.781115 0.000000 6.871155 5.487407 4.816515 5.687297 4.974071 2.188563 2.155827 4.631615 5.955808 6.391723 6.082755 3.312511 4.733421 3.252416 2.827228 4.070876 1.086968 4.603189 2.897295 5.037499 6.311581 4.155393 5.087842 7.099841 6.517009 7.066217 4.823083 6.754606 6.076297 6.097611 7.492297 6.036111 6.995233 0.000000 5.855996 5.691855 6.379645 6.642920 5.153461 2.633480 3.891163 4.638358 6.084378 6.952247 6.574334 3.852813 4.746231 4.431616 2.174690 3.463855 2.735903 5.828713 1.094127 3.903574 7.862108 2.177009 3.436129 8.754085 8.288729 8.223145 4.238784 6.539490 6.296650 7.021817 7.997106 6.871133 7.250224 2.478108 0.000000 5.047110 6.159595 8.809547 8.786995 6.271951 4.608278 6.303093 6.099855 7.563367 8.428778 7.743334 5.806641 5.468721 6.699909 3.436771 3.955344 5.052574 8.121277 2.172874 3.428572 10.301072 1.094323 2.173599 11.104826 10.787126 10.620272 5.435112 7.729533 8.000788 8.743347 9.388547 8.092258 8.129369 4.678150 2.512169 0.000000 2.937581 5.097633 9.856022 9.348051 5.780387 5.350620 7.478942 6.077263 7.425926 8.095378 7.107095 6.324840 4.732729 7.534653 3.913049 3.460697 6.240680 8.920291 3.435180 2.172466 11.338871 2.181636 1.093105 11.865494 12.049874 11.702891 5.392743 7.354604 8.146915 8.649699 8.905386 7.486845 7.164752 6.099459 4.344715 2.511667 0.000000 10.946154 8.210662 2.704929 3.516050 6.773043 6.457516 4.835545 6.353728 6.043656 5.524576 6.390719 5.560654 7.693316 4.413216 7.841325 8.379209 6.038886 3.315056 8.836859 9.799698 2.186916 10.180319 10.619574 1.104406 2.783146 3.521115 7.330608 7.078950 5.551686 4.435429 5.960104 6.095077 7.379372 6.802956 8.671705 10.991543 11.700795 0.000000 12.239268 9.654161 3.462183 4.003897 7.972130 7.695915 6.037877 7.340756 6.770589 6.419482 7.552605 6.664080 9.033987 5.498130 9.095187 9.677985 7.316881 4.130414 10.035875 11.091569 2.172046 11.397330 11.882424 1.105518 2.788387 2.854698 8.234278 7.701623 6.056449 5.410527 6.665731 7.425806 8.473901 8.128170 9.797526 12.172352 12.963571 1.788750 0.000000 10.624599 8.113195 2.832277 2.440893 6.318508 6.411326 5.141445 5.703259 5.022756 4.647633 5.851991 5.232854 7.462490 4.275352 7.741013 8.184585 6.306336 2.890584 8.793941 9.583500 2.195719 10.101317 10.458835 1.100894 3.509089 2.796453 6.623897 5.942829 4.361271 3.673936 4.896839 5.834793 6.746289 7.243760 8.696187 10.947012 11.520534 1.797329 1.793232 0.000000 11.956027 9.821516 2.589924 4.692052 8.239482 6.589153 4.424345 7.322474 7.423259 7.661962 8.503174 6.087353 8.985489 4.688754 7.981184 9.041302 5.685330 3.914228 8.436540 10.352960 2.184197 9.834974 10.718782 3.504677 1.103156 2.776214 7.926276 8.413269 6.681144 6.775607 8.349711 8.462988 9.575297 6.178009 7.825524 10.337646 11.791747 3.779470 3.811063 4.353261 0.000000 11.774065 9.288955 2.595723 4.690153 7.935192 6.614681 4.455790 7.303675 7.383706 7.260970 7.985029 6.096089 8.643888 4.700252 8.034687 8.932443 5.722536 3.917976 8.684412 10.300842 2.183927 10.080644 10.824360 2.770999 1.103116 3.504849 8.095036 8.451308 6.798087 6.248517 7.920296 7.732129 9.065786 6.214153 8.224776 10.694314 11.912085 2.550428 3.110029 3.786709 1.787012 0.000000 12.981707 10.597357 3.370967 5.073469 8.987368 7.812779 5.718928 8.174156 7.995096 7.984020 8.962156 7.108175 9.860064 5.720954 9.245401 10.152451 7.037132 4.626261 9.874759 11.525513 2.178223 11.281059 12.045918 2.824449 1.104818 2.819412 8.910952 8.983202 7.218068 7.000438 8.490865 8.845588 9.998397 7.617332 9.369845 11.871469 13.133957 3.175401 2.613863 3.829777 1.795767 1.796081 0.000000 10.925349 8.982020 2.832951 2.453176 6.866937 6.386698 5.114828 5.748849 5.114170 5.503501 6.830820 5.230584 8.034013 4.269388 7.674431 8.367746 6.271088 2.893484 8.453395 9.677046 2.196498 9.760431 10.314740 2.796814 3.509746 1.100985 6.334636 5.871984 4.100195 4.841576 5.838491 7.155667 7.701078 7.212633 8.162543 10.456251 11.354533 3.798607 3.186034 2.572804 3.791359 4.354055 3.826082 0.000000 12.512701 10.428678 3.461697 4.011619 8.433535 7.672941 6.012497 7.377145 6.841678 7.093574 8.369753 6.661062 9.533132 5.492032 9.034331 9.839568 7.283341 4.131725 9.722484 11.175070 2.172626 11.079791 11.748064 2.856172 2.788475 1.105557 7.991133 7.644244 5.861933 6.300735 7.418633 8.551472 9.287960 8.097229 9.301805 11.709369 12.807527 3.865804 2.698232 3.187956 3.117215 3.809007 2.608119 1.792807 0.000000 11.431056 9.615215 2.702499 3.526650 7.618164 6.411078 4.782953 6.418044 6.167693 6.720623 7.859842 5.552057 8.607404 4.398586 7.724744 8.674841 5.971699 3.314915 8.250496 9.948942 2.187122 9.596266 10.373328 3.521207 2.784846 1.104382 6.879589 6.974034 5.200092 6.037392 7.250847 8.130972 8.815801 6.742207 7.739692 10.146136 11.417912 4.351747 3.865134 3.797390 2.557770 3.783587 3.169843 1.796338 1.788866 0.000000 C19H20BrN3O3 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 0 398.12559999999974 AuxInfo=1/0/N:24,25,26,22,10,23,19,9,11,17,20,15,8,16,14,12,13,18,21,1,7,5,6,2,4,3/E:(1,2,3)/CRV:4.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1/rA:46BrO1OO1NNN2CCCCC3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s9;s5s10;s6s8;s2s5;s7s12;s6;s13s15;s6s7;s3s4s14;s15;s1s16;s3;s19;s20s22;s21;s21;s21;s8;s9;s9;s10;s10;s11;s11;s17;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198308 0.0825468 0.0732298 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= 19110 NPrTT= 97171 LenC2= 16310 LenP2D= 50619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 5.69D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1137.37543901616 -1136.38651649768 0.988922518479 -1137.32627041935 -0.939753921666 -1137.83068848246 -0.504418063114 -1137.80256643112 0.028122051339 -1137.87864910023 -0.076082669108 -1137.89399356246 -0.015344462235 -1137.89459932660 -0.000605764139 -1137.89479280106 -0.000193474458 -1137.89482061392 -0.000027812856 -1137.89482268848 -0.000002074562 -1137.89482289839 -0.000000209911 -1137.89482291167 -0.000000013283 -1137.89482291448 -0.000000002802 -1137.89482291496 -0.000000000482 -1137.89482291502 -0.000000000057 -1137.89482291512 -0.000000000105 -1137.89482292 17 1.123622118322e+03 -7.281810423124e+03 2.702688257348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 294553 IEndB= 294553 NGot= 939524096 MDV= 939337086 LenX= 939337086 LenY= 939246044 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523331 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= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 139 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.32D+02 1.06D+01. AX will form 139 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.77D+02 2.18D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.31D-01 1.34D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.42D-04 1.39D-03. 104 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 8.64D-08 2.55D-05. 17 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.09D-11 2.04D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.80D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 677 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.807 -2.918 253.864 -3.048 3.466 156.428 591.543 17.858 490.548 2.721 1.219 292.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8876.400S Tue Aug 1 01:50:13 2017 -18.79269 -18.75258 -18.73784 -14.08894 -14.04221 -14.00698 -10.03075 -10.00986 -9.99163 -9.98523 -9.97435 -9.97335 -9.97249 -9.97111 -9.95773 -9.95122 -9.94276 -9.94166 -9.94030 -9.93560 -9.90494 -9.90224 -9.88508 -9.88493 -9.88458 -0.99763 -0.96758 -0.95279 -0.92096 -0.87695 -0.85279 -0.81357 -0.76225 -0.74228 -0.73945 -0.72615 -0.71357 -0.69014 -0.67677 -0.62547 -0.62495 -0.62245 -0.61407 -0.60107 -0.57526 -0.55023 -0.54446 -0.52996 -0.52550 -0.49611 -0.48851 -0.46807 -0.45958 -0.45208 -0.44334 -0.43432 -0.42460 -0.41755 -0.40826 -0.40611 -0.40218 -0.39966 -0.39469 -0.39083 -0.38207 -0.37721 -0.37352 -0.36529 -0.36007 -0.35571 -0.35224 -0.34162 -0.34047 -0.33822 -0.32796 -0.32076 -0.32055 -0.31547 -0.30584 -0.30317 -0.30172 -0.29570 -0.28333 -0.27860 -0.25819 -0.25228 -0.24716 -0.23416 -0.23199 -0.22884 -0.21831 -0.21087 -0.20758 -0.08812 -0.08416 -0.06727 -0.05493 -0.03258 -0.01935 0.03665 0.04295 0.04874 0.05234 0.05399 0.06191 0.07811 0.08251 0.08692 0.09059 0.09162 0.10248 0.10792 0.11194 0.11545 0.11989 0.12188 0.12330 0.12494 0.13119 0.13630 0.13891 0.14335 0.15488 0.15956 0.16269 0.16600 0.16817 0.17262 0.17391 0.17940 0.18095 0.18454 0.19319 0.20053 0.20281 0.20591 0.20941 0.21508 0.22511 0.22864 0.23419 0.23815 0.24236 0.24619 0.24738 0.25639 0.26057 0.27105 0.27215 0.27669 0.27943 0.28513 0.28909 0.28981 0.29873 0.29919 0.30954 0.31332 0.32093 0.32435 0.32909 0.33309 0.34007 0.34109 0.34600 0.35225 0.35634 0.36083 0.36757 0.37032 0.37176 0.37612 0.37643 0.38630 0.39037 0.39403 0.40379 0.40514 0.41144 0.41836 0.42677 0.43097 0.43509 0.43952 0.44258 0.44943 0.45586 0.46377 0.46776 0.47165 0.48012 0.48204 0.48547 0.49832 0.50419 0.50800 0.52214 0.52469 0.53390 0.53831 0.54825 0.56096 0.57329 0.58775 0.58809 0.59246 0.60995 0.61600 0.62792 0.63555 0.66917 0.67589 0.68970 0.70280 0.72326 0.72917 0.74746 0.77497 0.79202 0.80312 0.81306 0.83926 0.84163 0.85797 0.87371 0.88381 0.89798 0.90105 0.91198 0.91378 0.93662 0.94095 0.94762 0.95343 0.97733 0.98901 0.99063 0.99583 0.99965 1.02027 1.04325 1.04856 1.05181 1.06628 1.07596 1.08169 1.10376 1.11521 1.12469 1.12673 1.13434 1.13994 1.14743 1.16139 1.16428 1.17394 1.17958 1.18789 1.19073 1.23119 1.23380 1.25087 1.27713 1.28485 1.30475 1.33093 1.35471 1.41165 1.43925 1.49364 1.51546 1.55237 1.72028 1.74952 1.81415 7.93286 22.26211 22.39800 22.46888 22.48757 22.51415 22.52028 22.55628 22.57381 22.59198 22.61612 22.62484 22.63045 22.63217 22.63814 22.64641 22.66974 22.67283 22.71604 22.76138 31.49286 31.51996 31.55534 41.55790 41.57158 41.58312 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 Br O O O N N N 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 0.049714 -0.240233 -0.260000 -0.292454 -0.160805 -0.300099 -0.026401 -0.208905 -0.483280 -0.499574 -0.341464 0.374285 0.127213 -0.189437 0.326175 0.247397 -0.279629 0.222369 -0.370241 -0.365035 0.331965 -0.221787 -0.220216 -0.714916 -0.695128 -0.714809 0.287726 0.221661 0.286022 0.262504 0.232239 0.251969 0.244324 0.283633 0.266160 0.244915 0.260098 0.225159 0.212371 0.262374 0.232918 0.233232 0.198379 0.262677 0.212291 0.224642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O N N N C C C C C C C C C C C C C C C C C C C 0.049714 -0.240233 -0.260000 -0.292454 -0.160805 -0.300099 -0.026401 0.078822 0.024403 -0.004831 0.154829 0.374285 0.127213 -0.189437 0.326175 0.247397 0.004004 0.222369 -0.104081 -0.365035 0.331965 0.023127 0.039882 -0.015012 -0.030598 -0.015198 0.00000 4.80933026e-01 7.63374803e-01 1.28975912e+00 3.67806876e+02 -2.91820542e+00 2.53864113e+02 -3.04840810e+00 3.46641510e+00 1.56428432e+02 -3.2932 0.0004 0.0004 0.0006 4.4519 6.7439 11.2689 25.9165 40.6244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9774 25.7223 40.6145 57.6421 74.1505 85.0529 101.9684 114.9841 125.4796 145.8536 150.9757 168.1847 180.0523 182.2708 215.5882 230.3629 235.4247 242.1242 250.0236 255.0171 265.9728 286.9878 315.4131 335.4294 341.6587 350.1640 375.4737 393.4449 404.6136 420.9604 439.3327 466.5901 481.5232 496.4563 526.0359 579.0485 594.6628 603.2950 640.6253 656.2132 674.2431 683.6652 702.4021 717.0955 750.0141 759.1424 762.5305 789.1035 794.2055 801.3051 815.0680 817.1339 850.5918 876.9116 892.6339 907.5818 918.3897 920.1740 922.3784 943.7351 954.6317 980.6738 1000.0124 1024.2413 1029.2487 1033.6522 1066.4799 1073.9452 1095.0900 1114.2694 1127.1056 1136.4346 1148.8714 1160.7840 1176.1453 1182.1138 1195.4024 1201.2878 1223.8552 1235.9685 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