Gaussian 09 GINC-KIMIK2019 CBGUSER 000240388 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 410.1329999999997 0 1 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16852.inp" -scrdir="/scratch/" chk=000240388.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240388 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 16 17 17 18 19 19 20 21 21 22 24 24 25 25 26 26 27 20 13 14 40 14 23 13 15 38 8 9 13 28 10 14 29 11 30 31 12 32 33 12 34 35 36 37 18 20 17 18 23 19 22 39 21 24 22 23 25 41 26 42 27 43 27 44 45 1.9026 1.213 1.3768 0.9946 1.209 1.2012 1.4206 1.4198 1.0294 1.5474 1.5406 1.532 1.1226 1.541 1.5148 1.1259 1.5324 1.1148 1.1049 1.5311 1.1142 1.1078 1.5339 1.1068 1.108 1.1072 1.1076 1.4258 1.4052 1.4313 1.373 1.517 1.4757 1.3822 1.1005 1.4303 1.3827 1.4052 1.502 1.3802 1.0902 1.4123 1.0869 1.4121 1.0909 1.3914 1.0909 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 13 15 8 8 8 9 9 13 7 7 7 10 10 14 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 12 12 34 10 10 10 11 11 36 2 2 6 3 3 4 6 6 18 17 17 18 16 16 19 15 15 16 17 17 21 1 1 15 19 19 23 17 17 20 5 5 16 19 19 26 21 21 27 24 24 27 25 25 26 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 15 38 38 9 13 28 13 28 28 10 14 29 14 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 6 7 7 4 8 8 18 20 20 18 23 23 19 22 22 16 39 39 21 24 24 15 22 22 23 25 25 20 41 41 16 21 21 26 42 42 27 43 43 27 44 44 26 45 45 112.7703 125.2446 117.4501 117.2612 111.285 109.1409 108.1034 111.1751 108.374 108.6744 112.4151 109.6104 109.0373 109.9028 107.6684 108.0922 112.1705 107.9085 110.9874 109.5425 110.2511 105.7421 112.5741 107.8386 109.6726 109.8668 110.6116 106.0312 110.8664 109.7698 110.2248 110.008 109.8779 105.9796 111.0085 109.6515 110.2603 109.969 109.9222 105.9039 121.8808 124.7593 113.34 119.3398 109.6573 130.9962 122.9003 117.851 119.2477 122.2782 108.8752 128.8465 108.6891 120.2972 131.0137 117.89 120.8104 121.2996 108.4378 131.0051 120.5572 117.6676 119.6174 122.7151 109.5203 121.0899 129.3898 117.5716 121.6424 120.786 127.3416 128.1808 104.4776 118.1303 121.5477 120.322 118.226 120.9883 120.7857 121.2787 118.8762 119.845 120.718 119.1851 120.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 40 40 15 15 38 38 13 13 38 38 9 9 9 13 13 13 28 28 28 8 8 8 13 13 13 28 28 28 8 8 9 9 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 20 20 6 6 18 18 18 18 23 23 17 17 23 23 17 17 18 18 16 16 22 22 16 16 19 19 17 17 24 24 17 17 21 21 1 1 15 15 19 19 25 25 19 19 23 23 19 19 42 42 21 21 43 43 24 24 44 44 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 22 22 22 22 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 8 2 7 2 7 18 20 18 20 10 14 29 10 14 29 10 14 29 11 30 31 11 30 31 11 30 31 2 6 2 6 2 6 12 32 33 12 32 33 12 32 33 3 4 3 4 3 4 12 34 35 12 34 35 12 34 35 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 16 39 16 39 1 22 1 22 19 22 19 22 15 39 15 39 5 21 5 21 21 24 21 24 20 41 20 41 23 25 23 25 26 42 26 42 17 41 17 41 5 16 5 16 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 45 -1.4987 179.3409 -1.9629 179.5854 -179.4731 2.0751 4.5752 -175.8046 -177.9103 1.7099 -50.5563 71.9835 -169.873 72.5071 -164.9531 -46.8096 -169.4557 -46.9159 71.2276 53.5404 -67.2093 177.3646 -68.3497 170.9006 55.4745 172.2777 51.528 -63.8981 -9.1025 169.2973 114.0264 -67.5739 -126.7805 51.6192 51.6681 -69.6913 175.2756 -70.7066 167.934 52.9009 171.7804 50.421 -64.6121 164.6571 -14.3732 -71.3216 109.6482 45.9274 -133.1029 -56.8277 -178.5708 65.0583 62.9731 -58.77 -175.1408 178.9378 57.1947 -59.1761 -54.4158 -176.1238 67.6462 65.7808 -55.9272 -172.1572 -177.4998 60.7921 -55.4379 56.617 178.1392 -65.6417 178.2204 -60.2574 55.9617 -65.4718 56.0505 172.2696 179.4738 -0.6223 -0.1413 179.7626 0.6409 -179.4181 -179.7246 0.2164 -179.9616 0.0636 0.0063 -179.9684 0.0069 -179.8966 -179.9542 0.1423 -179.9855 -0.0017 -0.0202 179.9635 -0.0087 179.988 179.9624 -0.0408 0.0039 179.9575 -179.9644 -0.0108 0.0076 179.9962 -179.9895 -0.0009 -179.9971 -0.0024 -0.0007 179.994 179.7954 -0.1587 -0.1445 179.9015 179.9798 -0.0037 -0.0075 -179.9911 0.0029 -179.9955 179.989 -0.0094 0.0002 179.9977 -179.9945 0.003 -0.0033 -179.9996 179.9951 -0.0012 0.0018 179.9981 -179.9957 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19503 NPrTT= 99841 LenC2= 15373 LenP2D= 47687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 1.88D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00166 0.00439 0.00503 0.00585 0.00750 0.00855 0.01274 0.01415 0.01441 0.01594 0.01662 0.01728 0.01794 0.01808 0.01896 0.01929 0.01996 0.02011 0.02032 0.02068 0.02076 0.02096 0.02128 0.02138 0.02177 0.02188 0.02201 0.02334 0.03254 0.03472 0.03728 0.03970 0.04055 0.04265 0.04410 0.04455 0.04747 0.04809 0.05175 0.05419 0.05537 0.05744 0.06160 0.07032 0.07710 0.08037 0.08087 0.08171 0.08431 0.09981 0.11806 0.12860 0.15018 0.15096 0.15755 0.15898 0.15964 0.16000 0.16001 0.16020 0.16124 0.17196 0.17673 0.17972 0.20656 0.21595 0.22069 0.22607 0.22992 0.23356 0.23664 0.24209 0.24581 0.24920 0.24998 0.25006 0.25200 0.25460 0.25598 0.27167 0.27383 0.27558 0.28583 0.28861 0.29025 0.29279 0.30528 0.31029 0.31157 0.31533 0.31864 0.32023 0.32502 0.32739 0.32865 0.32890 0.32967 0.33121 0.33399 0.33645 0.33958 0.34422 0.34709 0.34731 0.34798 0.34913 0.35213 0.36347 0.38632 0.39724 0.40947 0.41339 0.42592 0.43105 0.43142 0.43562 0.45830 0.46787 0.47264 0.47659 0.48194 0.48346 0.49021 0.49335 0.59264 0.80019 0.98023 0.99080 RFO step: Lambda=-6.74241935D-09. 1 2 0.00025171 0.00000005 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.72612 2.39417 2.64879 1.88155 2.37009 2.38148 2.64300 2.66947 1.93675 2.93453 2.94534 2.92128 2.09941 2.94419 2.87501 2.09697 2.92164 2.09119 2.09514 2.92040 2.08994 2.08467 2.92325 2.09108 2.09677 2.09078 2.09705 2.70320 2.70047 2.69350 2.64063 2.85306 2.80665 2.65305 2.06357 2.69918 2.65610 2.66856 2.84472 2.65100 2.06609 2.68536 2.07024 2.68161 2.06917 2.67670 2.07065 2.06939 1.90051 2.24849 2.02708 2.00762 1.93463 1.90363 1.88219 2.01018 1.87388 1.85342 1.96008 1.92116 1.88569 1.97526 1.86185 1.85350 1.96224 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-0.00014 -0.00004 -0.00002 -0.00004 0.00007 0.00004 0.00007 0.00003 0.00001 0.00003 0.00003 0.00000 0.00003 0.00008 0.00010 -0.00006 -0.00005 -0.00003 -0.00011 0.00011 0.00004 -0.00005 0.00000 -0.00007 -0.00003 0.00005 0.00004 0.00008 0.00007 0.00000 0.00008 -0.00002 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00007 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00002 0.00001 0.00005 0.00002 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 3.72613 2.39420 2.64878 1.88155 2.37010 2.38148 2.64302 2.66948 1.93675 2.93451 2.94536 2.92124 2.09940 2.94425 2.87502 2.09698 2.92161 2.09121 2.09515 2.92040 2.08994 2.08465 2.92325 2.09109 2.09677 2.09079 2.09703 2.70320 2.70046 2.69350 2.64063 2.85308 2.80666 2.65306 2.06357 2.69918 2.65610 2.66859 2.84472 2.65101 2.06609 2.68537 2.07025 2.68161 2.06917 2.67671 2.07065 2.06939 1.90050 2.24848 2.02710 2.00760 1.93466 1.90372 1.88220 2.01013 1.87382 1.85341 1.96003 1.92120 1.88567 1.97533 1.86182 1.85348 1.96225 1.86849 1.95070 1.91254 1.92691 1.83753 1.96140 1.87152 1.90508 1.91505 1.93325 1.87455 1.93148 1.91294 1.91889 1.92518 1.91006 1.86414 1.94126 1.91098 1.91722 1.92320 1.90768 1.86184 2.14509 2.14135 1.99556 2.11253 1.95296 2.21710 2.14707 2.08087 2.05524 2.14073 1.89710 2.24536 1.90077 2.08591 2.29650 2.07328 2.08239 2.12751 1.88846 2.29791 2.09682 2.08724 2.04437 2.15157 1.90461 2.12282 2.25575 2.05963 2.12990 2.09366 2.22418 2.22517 1.83383 2.06652 2.12078 2.09588 2.06421 2.09863 2.12035 2.11593 2.08390 2.08335 2.10008 2.09518 2.08793 0.01475 -3.09220 0.01304 -3.07733 -3.13203 0.06078 -0.00691 3.13271 3.13813 -0.00543 -0.89966 1.31819 -2.94818 1.33131 -2.73402 -0.71721 -2.94622 -0.72837 1.28844 0.94600 -1.15519 3.12443 -1.22567 2.95632 0.95276 2.99769 0.89650 -1.10706 0.23188 -2.96080 2.41967 -0.77302 -1.79229 1.29821 0.91626 -1.18952 3.06814 -1.27230 2.90511 0.87958 2.97893 0.87315 -1.15237 -3.03557 0.14320 -0.82628 2.35249 1.21060 -1.89382 -0.98723 -3.11431 1.12485 1.08834 -1.03874 -3.08276 3.10452 0.97744 -1.06659 -0.94921 -3.07889 1.16517 1.13130 -0.99838 -3.03750 -3.08523 1.06827 -0.97085 0.97769 3.10027 -1.14227 3.09756 -1.06304 0.97761 -1.13962 0.98297 3.02361 3.13812 -0.00266 -0.00153 3.14088 0.00334 -3.13740 -3.14012 0.00233 -3.13987 0.00119 0.00073 -3.14140 -0.00015 3.14060 -3.14054 0.00022 3.14079 -0.00077 -0.00187 3.13975 -0.00039 3.14065 -3.14136 -0.00032 -0.00045 3.14091 3.14047 -0.00135 -0.00011 3.14105 -3.14123 -0.00007 -3.14095 0.00044 0.00004 3.14143 3.14110 -0.00026 -0.00132 3.14050 -3.14103 0.00053 0.00104 -3.14059 0.00004 -3.14126 3.14110 -0.00019 0.00001 3.14145 -3.14138 0.00006 0.00001 -3.14146 3.14130 -0.00017 -0.00003 3.14144 -3.14148 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001295 0.000252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275080e-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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 16 17 17 18 19 19 20 21 21 22 24 24 25 25 26 26 27 20 13 14 40 14 23 13 15 38 8 9 13 28 10 14 29 11 30 31 12 32 33 12 34 35 36 37 18 20 17 18 23 19 22 39 21 24 22 23 25 41 26 42 27 43 27 44 45 1.9718 1.2669 1.4017 0.9957 1.2542 1.2602 1.3986 1.4126 1.0249 1.5529 1.5586 1.5459 1.111 1.558 1.5214 1.1097 1.5461 1.1066 1.1087 1.5454 1.1059 1.1032 1.5469 1.1066 1.1096 1.1064 1.1097 1.4305 1.429 1.4253 1.3974 1.5098 1.4852 1.4039 1.092 1.4283 1.4055 1.4121 1.5054 1.4028 1.0933 1.421 1.0955 1.419 1.095 1.4165 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 13 13 15 8 8 8 9 9 13 7 7 7 10 10 14 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 12 12 34 10 10 10 11 11 36 2 2 6 3 3 4 6 6 18 17 17 18 16 16 19 15 15 16 17 17 21 1 1 15 19 19 23 17 17 20 5 5 16 19 19 26 21 21 27 24 24 27 25 25 26 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 15 38 38 9 13 28 13 28 28 10 14 29 14 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 6 7 7 4 8 8 18 20 20 18 23 23 19 22 22 16 39 39 21 24 24 15 22 22 23 25 25 20 41 41 16 21 21 26 42 42 27 43 43 27 44 44 26 45 45 108.891 128.8289 116.1429 115.0279 110.8461 109.07 107.8416 115.1746 107.3656 106.1932 112.3043 110.0743 108.0419 113.1742 106.676 106.1975 112.4283 107.0542 111.7717 109.5787 110.4037 105.2817 112.3808 107.2325 109.1568 109.7209 110.7652 107.4014 110.6652 109.6074 109.9422 110.3009 109.4389 106.809 111.2285 109.4908 109.8481 110.1907 109.3007 106.6754 122.905 122.6897 114.337 121.0389 111.8922 127.0347 123.0177 119.2259 117.7563 122.6548 108.6958 128.6494 108.9065 119.5143 131.5793 118.79 119.3127 121.8973 108.2006 131.6601 120.1393 119.5883 117.1346 123.2771 109.1258 121.6287 129.2455 118.0074 122.0339 119.9587 127.4362 127.4924 105.0714 118.4024 121.5115 120.0862 118.2698 120.2431 121.487 121.2339 119.399 119.3671 120.3259 120.0446 119.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 40 40 15 15 38 38 13 13 38 38 9 9 9 13 13 13 28 28 28 8 8 8 13 13 13 28 28 28 8 8 9 9 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 20 20 6 6 18 18 18 18 23 23 17 17 23 23 17 17 18 18 16 16 22 22 16 16 19 19 17 17 24 24 17 17 21 21 1 1 15 15 19 19 25 25 19 19 23 23 19 19 42 42 21 21 43 43 24 24 44 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 14 14 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 22 22 22 22 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 8 2 7 2 7 18 20 18 20 10 14 29 10 14 29 10 14 29 11 30 31 11 30 31 11 30 31 2 6 2 6 2 6 12 32 33 12 32 33 12 32 33 3 4 3 4 3 4 12 34 35 12 34 35 12 34 35 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 16 39 16 39 1 22 1 22 19 22 19 22 15 39 15 39 5 21 5 21 21 24 21 24 20 41 20 41 23 25 23 25 26 42 26 42 17 41 17 41 5 16 5 16 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 0.8452 -177.173 0.7382 -176.3283 -179.4641 3.4694 -0.3972 179.4812 179.8032 -0.3184 -51.5468 75.5221 -168.9225 76.2773 -156.6538 -41.0985 -168.8095 -41.7406 73.8148 54.2041 -66.1813 179.023 -70.2175 169.3971 54.6014 171.7581 51.3726 -63.4231 13.3078 -169.6186 138.6546 -44.2718 -102.6658 74.4078 52.4928 -68.1579 175.7875 -72.8986 166.4507 50.3961 170.679 50.0283 -66.0262 -173.9447 8.1825 -47.3628 134.7645 69.3419 -108.5308 -56.5652 -178.4353 64.4473 62.352 -59.5181 -176.6354 177.8679 55.9978 -61.1196 -54.3786 -176.4019 66.766 64.8275 -57.1958 -174.0279 -176.7684 61.2083 -55.6238 56.0136 177.6299 -65.4511 177.4755 -60.9082 56.0108 -65.2968 56.3195 173.2385 179.796 -0.158 -0.084 179.962 0.1933 -179.7535 -179.9219 0.1313 -179.8988 0.068 0.0457 -179.9874 -0.0115 179.9413 -179.9442 0.0085 179.9541 -0.0486 -0.1057 179.8916 -0.0243 179.9446 -179.9858 -0.0168 -0.0239 179.9653 179.9342 -0.0766 -0.0072 179.9705 -179.9803 -0.0026 -179.9644 0.0232 0.0014 179.989 179.9755 -0.0139 -0.0765 179.9341 -179.969 0.0337 0.0555 -179.9418 0.0015 -179.9815 179.9743 -0.0087 0.0008 179.9919 -179.987 0.0041 0.0008 -179.9925 179.9835 -0.0098 -0.002 179.9913 -179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 410.1329999999997 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261559 0.000000 8.504122 4.981326 0.000000 7.162203 5.069201 2.233467 0.000000 7.058445 4.902141 9.638314 9.938012 0.000000 2.983152 2.304282 6.030476 5.247265 5.558371 0.000000 4.934494 2.436694 3.699634 2.893785 7.202902 2.467770 0.000000 6.450538 2.776942 2.365043 2.481792 7.637808 3.789093 1.547376 0.000000 4.924997 3.457138 4.416601 3.098536 7.997895 3.060292 1.540647 2.549266 0.000000 7.223446 3.027421 2.973251 3.441622 7.622416 4.483753 2.566647 1.541032 2.958168 0.000000 5.872416 3.609659 4.786011 3.945100 7.917178 3.844601 2.550232 2.974336 1.532402 2.526082 0.000000 7.195380 3.901279 3.838879 3.611093 8.380402 4.822969 2.988054 2.555507 2.524985 1.531116 1.533891 0.000000 4.365453 1.212983 4.818414 4.392552 5.692957 1.420622 1.532043 2.509215 2.534947 3.136922 3.114506 3.726924 0.000000 7.253583 4.262793 1.376778 1.208995 9.112179 4.926642 2.502506 1.514841 3.109411 2.501783 3.712491 3.112915 3.829380 0.000000 2.842124 2.883728 7.281485 6.649776 4.509339 1.419781 3.832781 5.021276 4.378198 5.558711 4.933536 5.936547 2.522262 6.260222 0.000000 4.656710 4.092496 8.971951 8.742781 2.440235 3.721296 5.886227 6.762558 6.525714 7.034943 6.745666 7.572071 4.383685 8.155265 2.397802 0.000000 4.147486 5.193457 9.939627 9.446453 3.559461 4.222226 6.618816 7.699547 7.100878 8.077375 7.450756 8.466174 5.216872 9.007005 2.804757 1.431317 0.000000 4.182334 2.765142 7.622460 7.383792 3.108905 2.499571 4.527824 5.394506 5.237460 5.716776 5.508632 6.288420 3.015739 6.785818 1.425806 1.372986 2.456153 0.000000 5.470324 6.433771 11.265333 10.878804 3.558912 5.677001 8.037954 9.045302 8.533307 9.346834 8.791735 9.766617 6.595618 10.390665 4.257272 2.362235 1.475742 3.674653 0.000000 1.902634 4.273548 8.427106 7.539292 5.167388 2.419629 4.864561 6.204873 5.182320 6.806609 5.842886 7.021341 3.761957 7.319009 1.405235 2.754663 2.383886 2.442430 3.817282 0.000000 6.500295 6.328816 11.222307 11.113244 2.434977 6.093061 8.262659 9.064130 8.876323 9.232714 8.984030 9.780773 6.748372 10.483226 4.725036 2.386745 2.357684 3.735163 1.430285 4.685436 0.000000 2.870063 5.279184 9.706743 8.920391 4.814931 3.733542 6.200337 7.470914 6.532763 7.988923 7.068383 8.234547 4.981013 8.648899 2.466527 2.440301 1.382154 2.861997 2.601007 1.405212 3.714414 0.000000 6.154671 4.965465 9.846408 9.882943 1.201166 5.098432 7.058999 7.726624 7.765750 7.844089 7.817498 8.483725 5.527786 9.174424 3.861456 1.517028 2.398946 2.607557 2.395258 4.252958 1.501968 3.711041 0.000000 6.049853 7.747644 12.525870 12.020017 4.814610 6.785842 9.209738 10.298435 9.623351 10.636891 9.926118 10.985316 7.818140 11.603627 5.380942 3.719055 2.601409 4.984876 1.382698 4.668189 2.443039 3.289991 3.706305 0.000000 7.814674 7.566891 12.441263 12.432170 3.122752 7.463358 9.590372 10.324069 10.215379 10.429395 10.256242 11.003209 8.066698 11.760752 6.103207 3.745765 3.671150 5.068049 2.447359 6.035662 1.380233 4.978867 2.606158 2.845986 0.000000 7.460790 8.796733 13.643267 13.266699 5.181991 8.051899 10.432314 11.436612 10.887283 11.702705 11.105430 12.100189 8.992805 12.785223 6.633831 4.705340 3.829703 6.052232 2.397431 6.033477 2.775736 4.677308 4.260560 1.412262 2.436686 0.000000 8.226719 8.723374 13.609091 13.454788 4.508297 8.343618 10.602425 11.451689 11.151538 11.614809 11.254784 12.111828 9.103340 12.858953 6.936596 4.719951 4.240453 6.089985 2.786748 6.603522 2.396422 5.361217 3.845982 2.443544 1.412144 1.391388 0.000000 4.706388 3.172572 3.830508 2.724821 7.698350 2.670854 1.122569 2.175786 2.173496 3.510848 3.501379 3.958030 2.169945 2.622373 4.044707 6.217190 6.812958 4.907227 8.253996 4.896940 8.588018 6.260890 7.464970 9.359765 9.933024 10.623573 10.878777 0.000000 6.725590 2.585053 2.512740 3.221077 7.164579 3.938053 2.190541 1.125870 3.510230 2.166918 3.948422 3.500751 2.638304 2.149794 5.005415 6.502078 7.532636 5.175061 8.811598 6.262787 8.721526 7.440919 7.344971 10.098224 9.934190 11.174148 11.105821 2.581366 0.000000 5.564688 4.404910 4.128948 2.398624 9.064475 3.991186 2.161657 2.828087 1.114840 3.354101 2.175788 2.792904 3.478131 2.799466 5.358633 7.574700 8.105793 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AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457090 0.000000 8.749065 5.026559 0.000000 7.271817 4.883669 2.313142 0.000000 7.187379 5.014994 9.893550 9.814885 0.000000 3.129660 2.342328 6.172688 5.208631 5.588950 0.000000 5.021883 2.471928 3.772644 2.852001 7.306576 2.475451 0.000000 6.538698 2.781917 2.422724 2.487200 7.781971 3.791066 1.552889 0.000000 4.684242 3.708788 4.364467 3.273663 8.246439 2.965976 1.558606 2.561897 0.000000 7.058937 3.273965 2.877465 3.664017 7.948111 4.372897 2.583654 1.557998 2.978542 0.000000 5.359290 4.054686 4.657853 4.262749 8.351246 3.643612 2.580370 3.003024 1.546066 2.551954 0.000000 6.806528 4.283706 3.638430 3.999548 8.812989 4.657519 3.015073 2.578605 2.543878 1.545410 1.546915 0.000000 4.478246 1.266941 4.923975 4.292573 5.779615 1.398616 1.545874 2.523853 2.620839 3.198711 3.243490 3.830304 0.000000 7.422012 4.189806 1.401680 1.254198 9.177426 4.971783 2.519510 1.521391 3.168332 2.570519 3.807590 3.218471 3.829813 0.000000 2.951713 2.972849 7.454061 6.574846 4.560515 1.412620 3.850069 5.051108 4.327333 5.514397 4.815907 5.845580 2.535578 6.305037 0.000000 4.740843 4.237858 9.228548 8.664752 2.486109 3.749529 5.970607 6.880209 6.635863 7.186229 6.901740 7.736774 4.462567 8.242612 2.433965 0.000000 4.217909 5.339181 10.192479 9.389339 3.604710 4.267042 6.691675 7.797977 7.128748 8.132736 7.444001 8.482437 5.290038 9.101743 2.855857 1.425338 0.000000 4.277979 2.886960 7.842721 7.292610 3.149867 2.498781 4.591260 5.485728 5.336980 5.845010 5.656871 6.437523 3.070986 6.848130 1.430470 1.397360 2.476603 0.000000 5.537297 6.588385 11.538696 10.814958 3.609635 5.729592 8.123973 9.162359 8.596971 9.448063 8.849598 9.844221 6.681214 10.492684 4.317203 2.368402 1.485216 3.707174 0.000000 1.971776 4.386256 8.621076 7.507389 5.221420 2.451301 4.888833 6.240858 5.048308 6.697949 5.562016 6.800516 3.792590 7.394305 1.429030 2.769244 2.413948 2.447932 3.857226 0.000000 6.575538 6.472994 11.498432 11.019726 2.482667 6.130946 8.354286 9.195282 9.011581 9.424649 9.192328 10.000506 6.833754 10.572886 4.773836 2.393210 2.360350 3.764458 1.428345 4.717040 0.000000 2.902052 5.407118 9.924720 8.875376 4.872437 3.767914 6.237712 7.526659 6.441982 7.924671 6.858014 8.071260 5.025916 8.730361 2.500155 2.444228 1.403935 2.871312 2.635250 1.412143 3.740491 0.000000 6.229140 5.093613 10.108347 9.771695 1.260225 5.111900 7.143874 7.855704 7.932453 8.080503 8.102480 8.775917 5.601595 9.248111 3.885152 1.509772 2.385493 2.620547 2.390662 4.262037 1.505361 3.714450 0.000000 6.121478 7.928723 12.826444 11.990477 4.881430 6.869864 9.316567 10.434176 9.674980 10.723190 9.935703 11.021215 7.927538 11.735574 5.469111 3.749006 2.637546 5.042078 1.405547 4.735538 2.455969 3.351227 3.722990 0.000000 7.912067 7.720058 12.735989 12.342555 3.161093 7.520397 9.701420 10.475512 10.390219 10.665099 10.527229 11.284220 8.169560 11.862208 6.173146 3.772525 3.700534 5.115015 2.471786 6.093465 1.402847 5.033976 2.627950 2.869823 0.000000 7.541581 8.979332 13.955405 13.225537 5.247331 8.137815 10.548256 11.585456 10.978197 11.835305 11.189589 12.205787 9.108994 12.917782 6.725963 4.741497 3.871003 6.114542 2.427961 6.107099 2.798693 4.745597 4.286963 1.421033 2.459637 0.000000 8.328186 8.894934 13.919908 13.389829 4.556704 8.422576 10.723675 11.609414 11.301585 11.814884 11.458773 12.329211 9.219647 12.980217 7.026087 4.757267 4.285347 6.150550 2.824184 6.680411 2.422267 5.435504 3.872948 2.472467 1.419049 1.416450 0.000000 5.053630 3.037338 3.961406 2.492241 7.678539 2.818911 1.110962 2.168607 2.167283 3.515673 3.509517 3.965953 2.140527 2.596082 4.139989 6.278924 6.926811 4.943709 8.358345 5.065352 8.639542 6.409971 7.475234 9.511442 9.987976 10.758147 10.974706 0.000000 6.936944 2.373439 2.718176 3.083051 7.202853 3.967619 2.170304 1.109671 3.501392 2.156607 3.950890 3.499356 2.586964 2.118458 5.054962 6.591437 7.643313 5.229158 8.930475 6.361010 8.816947 7.550027 7.413330 10.254071 10.038037 11.327594 11.237279 2.571678 0.000000 5.405023 4.565196 4.019822 2.646390 9.260141 3.941915 2.159978 2.813927 1.106610 3.355544 2.182098 2.801229 3.527260 2.844870 5.325391 7.664879 8.136029 6.356738 9.613601 5.985307 10.048990 7.393286 8.965629 10.669867 11.431914 11.989975 12.337076 2.397511 3.841213 0.000000 3.689376 4.101619 5.411227 4.050641 8.191499 2.669118 2.222693 3.537926 1.108702 4.008028 2.194252 3.510520 2.872614 4.145517 3.911576 6.316241 6.600681 5.124470 8.079781 4.351790 8.652757 5.746483 7.714258 9.056809 10.050025 10.407164 10.853109 2.550307 4.359508 1.760835 0.000000 6.836929 2.693676 3.823351 4.556500 7.003126 4.030668 2.859415 2.161342 3.394812 1.105949 2.833740 2.182861 2.897295 3.480870 4.967147 6.384571 7.398922 5.102340 8.645196 6.209982 8.538124 7.329443 7.182192 9.942170 9.738352 10.995936 10.911089 3.878007 2.379284 4.044434 4.262697 0.000000 8.155630 4.041813 2.475329 3.951859 8.574431 5.413718 3.526066 2.184566 3.972623 1.103158 3.513747 2.194107 4.166317 2.743684 6.521724 8.054722 9.080116 6.731408 10.352072 7.750629 10.227916 8.950668 8.834814 11.657348 11.418034 12.721717 12.619609 4.325626 2.515213 4.164464 5.041116 1.780398 0.000000 5.528443 5.115097 5.393892 4.881267 9.208234 4.404252 3.531999 4.010131 2.182423 3.513047 1.106551 2.192072 4.232772 4.590898 5.503069 7.622342 8.012645 6.456104 9.409487 6.030892 9.863457 7.298631 8.872409 10.401512 11.200090 11.684558 12.048553 4.329375 5.010472 2.511371 2.502590 3.845243 4.358751 0.000000 4.975287 3.644306 5.355863 5.079360 7.479992 3.192457 2.865896 3.406351 2.188981 2.835397 1.109563 2.183235 2.957493 4.518897 4.145688 6.051786 6.602084 4.880783 7.959230 4.906119 8.272081 6.107580 7.211136 9.050004 9.582656 10.267819 10.509013 3.882295 4.143042 3.100771 2.541978 2.667646 3.847703 1.779239 0.000000 7.421208 4.907934 4.394892 5.053572 9.072203 5.363209 4.017490 3.528669 3.506463 2.180226 2.190544 1.106394 4.601868 4.207371 6.412781 8.122693 8.875758 6.899848 10.172452 7.341462 10.281532 8.529262 9.076893 11.335359 11.515553 12.472996 12.559490 5.021755 4.314207 3.818200 4.357441 2.495787 2.536070 2.540861 2.499803 0.000000 7.372443 5.091884 3.246456 3.573013 9.806531 5.387649 3.430753 2.881986 2.824689 2.187305 2.181555 1.109711 4.555219 2.958239 6.669604 8.680493 9.390802 7.352207 10.787234 7.572770 10.986096 8.897091 9.761206 11.947649 12.289784 13.165176 13.325057 4.173216 3.891159 2.628323 3.817675 3.098977 2.507791 2.497551 3.095172 1.777691 0.000000 2.518056 3.221621 6.300752 5.046485 6.519327 1.024885 2.535700 4.033000 2.555563 4.654122 3.425582 4.652646 2.066321 5.009862 2.066610 4.500574 4.760694 3.379785 6.245902 2.563801 6.825024 3.974624 5.939146 7.258880 8.227089 8.595254 9.020916 2.739780 4.431343 3.442207 1.928098 4.504751 5.730209 3.995416 3.158880 5.413569 5.249754 0.000000 5.135186 2.168565 7.192645 6.909460 3.001782 2.744670 4.313123 4.929138 5.275694 5.251534 5.530382 6.060340 2.779128 6.327781 2.183620 2.181203 3.471490 1.091995 4.546558 3.440081 4.311230 3.963304 2.928166 5.930047 5.552575 6.884413 6.733354 4.733982 4.513520 6.267480 5.290446 4.451460 6.031593 6.447666 4.796149 6.507632 6.985882 3.750828 0.000000 9.355266 5.908641 0.995676 2.374489 10.785750 6.925991 4.480323 3.284343 4.967231 3.822735 5.368698 4.398193 5.733417 1.964635 8.239481 10.077938 11.005694 8.689831 12.368904 9.355532 12.361958 10.682843 10.984567 13.639235 13.608808 14.788082 14.779649 4.490579 3.587049 4.431840 5.965827 4.803331 3.409310 5.996783 6.162748 5.153990 3.813092 6.968901 8.069611 0.000000 2.969326 6.435160 10.795424 9.614768 5.789535 4.626412 7.054433 8.415296 7.103894 8.818496 7.535059 8.841715 5.953745 9.558140 3.479612 3.451329 2.189691 3.964324 2.975235 2.175205 4.297679 1.093327 4.574848 3.218532 5.446223 4.634577 5.573156 7.174630 8.508836 8.002090 6.294129 8.269815 9.869839 7.852439 6.820546 9.291746 9.625814 4.646704 5.056273 11.520801 0.000000 5.693893 8.290591 13.046296 12.053166 5.793311 6.943743 9.417403 10.642496 9.634329 10.962954 9.939502 11.133860 8.123409 11.889157 5.596911 4.296248 2.970578 5.446167 2.187547 4.617762 3.459806 3.210124 4.577566 1.095525 3.965238 2.186399 3.460779 9.571184 10.560636 10.589875 8.913364 10.250297 11.948058 10.310720 9.098032 11.474068 12.014675 7.181425 6.431493 13.826828 2.725615 0.000000 8.736689 7.900088 12.852852 12.629611 2.990686 8.013432 10.045240 10.678249 10.836018 10.827094 10.928248 11.555019 8.501624 12.073164 6.735998 4.302559 4.528592 5.532373 3.461651 6.849176 2.171230 5.911587 2.915008 3.964667 1.094957 3.460220 2.199033 10.358402 10.151907 11.877108 10.595174 9.863881 11.497431 11.661970 9.981808 11.752701 12.574260 8.802355 5.771924 13.737707 6.424229 5.060130 0.000000 8.164198 10.007360 14.955429 14.153192 6.336651 9.046061 11.485759 12.572881 11.847546 12.827368 12.066029 13.137268 10.077849 13.887737 7.642018 5.775419 4.795756 7.128260 3.421129 6.897446 3.894377 5.497845 5.381471 2.179150 3.447046 1.095742 2.174685 11.672915 12.349007 12.844549 11.218811 12.003565 13.734785 12.504418 11.150653 13.398725 14.084849 9.433357 7.937071 15.777186 5.199651 2.508117 4.361690 0.000000 9.413212 9.871160 14.894331 14.420117 5.310741 9.491752 11.765882 12.609119 12.369113 12.791538 12.500668 13.336178 10.251067 13.987247 8.101514 5.796114 5.378979 7.180331 3.919113 7.775482 3.419588 6.525111 4.794770 3.457894 2.183791 2.176976 1.095072 12.020274 12.200150 13.408565 11.937591 11.863808 13.565180 13.096372 11.537277 13.537771 14.344654 10.106961 7.703019 15.760539 6.625318 4.354897 2.539266 2.495199 0.000000 0.2871108 0.0724353 0.0610510 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= 287 287 287 287 287 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 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 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 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= 19503 NPrTT= 99841 LenC2= 15269 LenP2D= 47290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 1.95D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1178.08667202645 -1177.41889338631 0.667778640140 -1177.92687968790 -0.507986301585 -1175.61693761619 2.309942071702 -1178.51818198500 -2.901244368810 -1178.55928135643 -0.041099371422 -1178.59874679978 -0.039465443357 -1178.60210794377 -0.003361143990 -1178.60297426631 -0.000866322540 -1178.60308177483 -0.000107508517 -1178.60309395675 -0.000012181919 -1178.60309576637 -0.000001809624 -1178.60309604122 -0.000000274847 -1178.60309606435 -0.000000023130 -1178.60309606729 -0.000000002936 -1178.60309606843 -0.000000001140 -1178.60309606853 -0.000000000104 -1178.60309606845 0.000000000080 -1178.60309607 18 1.165268352126e+03 -7.269742254841e+03 2.662907117110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 305071 IEndB= 305071 NGot= 939524096 MDV= 939330222 LenX= 939330222 LenY= 939235532 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. 2.86310791e-01 -1.23854242e+00 -5.00203025e-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 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004640354 -0.025708675 -0.007447852 0.014746425 0.069234545 0.016529078 -0.008529919 0.024848958 0.016446155 -0.019458861 -0.063670291 -0.024838445 -0.022721953 0.081702586 0.025575133 -0.004401281 0.011780181 0.001831999 -0.000931330 -0.005139223 0.008517201 0.007770232 -0.003483633 0.010785626 -0.008617661 -0.011832724 -0.006074087 0.003889011 0.018070477 -0.000010612 0.001371885 -0.000256121 -0.008548396 -0.003781140 0.004756748 -0.005233694 -0.007876670 -0.072498899 -0.011798551 0.018929504 0.044315554 0.020673986 -0.021081890 0.004087172 0.002502701 0.020563431 -0.005045073 -0.002743288 0.004224891 0.017221989 0.004882463 -0.014933815 0.008873481 0.003794343 -0.012693027 0.009613916 0.003530394 0.009178615 0.004173340 0.001031493 -0.009139446 -0.010176358 -0.002545706 -0.000606451 -0.011159675 -0.003214041 0.017306227 -0.078033580 -0.024184003 0.007073172 -0.006799548 -0.002386204 0.008898356 0.009836630 0.002438028 0.005698431 -0.014096611 -0.004490717 0.006866523 0.013876133 0.003760929 0.002401568 0.005481223 -0.004989509 -0.006788262 -0.004019882 -0.009259881 0.004975653 0.003058287 -0.000047025 0.002220490 -0.000797405 -0.000489906 -0.004881525 -0.004346895 -0.000040514 0.000208754 -0.002222596 0.000340801 -0.000170674 -0.000945571 0.000229935 0.000613058 0.001217107 0.000649336 0.000314483 0.000321994 0.000715522 -0.000810840 -0.001866225 -0.000209170 0.002603332 0.004750767 0.001249708 0.002992072 -0.006674147 -0.002159886 0.001965825 -0.003075061 -0.002727705 0.000156513 -0.002629523 -0.000828299 0.000279238 -0.005554996 -0.001674144 -0.000566234 0.002859760 0.000890332 0.003286758 -0.001073313 -0.000507544 0.004096887 0.001025175 0.000074018 0.081702586 0.017170218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.62550923431 -1178.62553395999 -0.000024725681 -1178.62553377878 0.000000181210 -1178.62553405577 -0.000000276996 -1178.62553410947 -0.000000053699 -1178.62553411301 -0.000000003534 -1178.62553411342 -0.000000000410 -1178.62553411348 -0.000000000063 -1178.62553411349 -0.000000000007 -1178.62553411 9 1.164084648327e+03 -7.218871256427e+03 2.638060692238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 305071 IEndB= 305071 NGot= 939524096 MDV= 939330222 LenX= 939330222 LenY= 939235532 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815866 -18.772856 -18.767176 -18.756420 -14.060501 -10.042302 -10.022764 -9.997950 -9.988877 -9.988620 -9.942260 -9.940878 -9.938491 -9.930536 -9.930307 -9.930123 -9.929597 -9.928721 -9.927839 -9.927610 -9.925344 -9.925276 -9.911702 -9.900796 -9.898173 -9.897299 -1.022681 -0.971068 -0.958111 -0.941016 -0.887913 -0.830715 -0.803196 -0.776928 -0.776035 -0.738988 -0.714201 -0.700344 -0.697318 -0.692973 -0.671907 -0.626971 -0.616689 -0.601237 -0.573415 -0.566201 -0.558055 -0.543114 -0.537193 -0.528317 -0.511332 -0.491083 -0.467634 -0.454609 -0.449507 -0.443911 -0.435183 -0.425984 -0.422900 -0.415864 -0.413106 -0.409683 -0.406796 -0.400945 -0.397886 -0.389104 -0.384099 -0.383182 -0.375759 -0.365489 -0.362504 -0.357286 -0.346796 -0.342357 -0.341072 -0.337120 -0.335310 -0.332341 -0.329460 -0.319335 -0.316255 -0.302494 -0.295974 -0.289792 -0.285989 -0.280761 -0.274242 -0.273637 -0.252861 -0.248070 -0.244846 -0.237839 -0.221054 -0.212994 -0.206472 -0.127278 -0.085150 -0.073279 -0.059324 -0.055509 -0.046836 -0.012849 0.004669 0.017624 0.032259 0.035407 0.036368 0.062670 0.083368 0.091280 0.092432 0.097737 0.100319 0.105488 0.109295 0.112803 0.113996 0.118282 0.124006 0.125801 0.133195 0.141920 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0.20666 0.51504 0.25255 0.51473 0.24768 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 Br O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.024010 -0.244104 -0.414975 -0.238598 -0.142822 -0.446674 -0.257237 -0.168186 -0.472283 -0.450384 -0.371083 -0.397271 0.145260 0.118668 0.706680 0.260781 0.290453 -0.541436 0.279414 -0.573138 0.220351 -0.378002 -0.315932 -0.395231 -0.416477 -0.218084 -0.231443 0.281523 0.300711 0.253215 0.192799 0.242683 0.237628 0.204906 0.202274 0.207748 0.202551 0.301724 0.358113 0.379545 0.264374 0.246737 0.281218 0.232410 0.237585 0.00000 3.19287686e-01 -1.22654253e+00 -1.20060142e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8115 -3.1176 -3.0516 4.4374 -125.5864 -173.8695 -169.1000 -11.3618 -1.1528 0.2868 30.5990 -17.6842 -12.9147 -11.3618 -1.1528 0.2868 155.4954 36.1211 32.9770 37.7346 57.8960 2.4068 -13.9476 18.0425 -19.1132 -3.1885 -14166.6531 -2438.4228 -1234.6995 -290.3143 -298.4189 20.4018 -427.8240 -25.3280 -429.8280 -3374.8070 -3083.8652 -623.1804 90.8332 17.4401 -33.2019 0 -1178.6255341 6.273E-9 7.105E-6 22.7495723,-13.1477969,-9.6017754,-8.4471947,-0.8570481,0.2132071 C01 [X(C21H18Br1N1O4)] 0.3192877 -1.2265425 -1.2006014 @ 0.000003452 -0.000006109 0.000003451 0.000008907 0.000023111 0.000005013 -0.000011949 0.000004887 -0.000000172 0.000003959 -0.000007007 0.000003415 -0.000005908 0.000016337 -0.000001134 -0.000007258 -0.000003298 -0.000001866 -0.000002110 0.000008684 -0.000007802 -0.000011589 -0.000022337 0.000020744 -0.000002892 0.000000290 -0.000005302 0.000006727 0.000006609 -0.000027568 0.000000037 0.000000813 0.000011698 -0.000008610 -0.000013946 0.000002279 -0.000003473 -0.000019782 -0.000007191 0.000003726 0.000011049 -0.000007234 0.000015003 -0.000006300 0.000010806 -0.000002159 0.000001138 -0.000008473 0.000005585 0.000000014 0.000005195 -0.000002544 0.000002806 -0.000003895 -0.000001083 0.000003493 0.000001512 -0.000016485 0.000004836 0.000007308 -0.000004242 0.000001453 -0.000009203 0.000005553 0.000002109 0.000004459 0.000006103 -0.000001259 0.000008467 -0.000003625 0.000003745 0.000005142 0.000003314 0.000004543 -0.000000745 0.000003573 0.000001840 0.000002667 0.000001058 0.000009848 0.000002105 0.000001486 0.000000850 -0.000003784 -0.000000992 0.000003389 -0.000006060 -0.000003491 -0.000007158 0.000001222 0.000005814 -0.000001400 0.000006875 0.000002451 -0.000005085 -0.000000216 -0.000000376 -0.000006822 -0.000000191 0.000005062 -0.000016771 -0.000000014 0.000000152 -0.000004968 -0.000004981 -0.000001113 -0.000003454 -0.000005779 0.000003546 -0.000003492 -0.000004297 0.000004663 -0.000000851 -0.000000044 -0.000000614 0.000001619 -0.000002060 -0.000001465 -0.000000179 -0.000002754 0.000001166 -0.000001309 0.000004025 0.000003119 0.000000770 0.000003711 -0.000003234 0.000008061 -0.000002639 0.000001037 0.000002961 0.000003224 -0.000000279 0.000006275 0.000000086 410.1329999999997 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240388 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H18BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.1329999999997 0 1 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12503.inp" -scrdir="/scratch/" chk=000240388-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 000240388 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000060 0.084267 0.025623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.1003985187 307 715 307 95 95 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 0 410.1329999999997 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457089 0.000000 8.749065 5.026559 0.000000 7.271817 4.883669 2.313142 0.000000 7.187379 5.014994 9.893550 9.814885 0.000000 3.129659 2.342328 6.172689 5.208632 5.588950 0.000000 5.021883 2.471928 3.772643 2.852001 7.306577 2.475452 0.000000 6.538698 2.781917 2.422723 2.487200 7.781971 3.791067 1.552889 0.000000 4.684243 3.708787 4.364466 3.273662 8.246439 2.965976 1.558606 2.561896 0.000000 7.058937 3.273965 2.877465 3.664018 7.948110 4.372898 2.583654 1.557999 2.978541 0.000000 5.359291 4.054685 4.657853 4.262749 8.351246 3.643612 2.580371 3.003025 1.546066 2.551954 0.000000 6.806528 4.283705 3.638430 3.999548 8.812988 4.657519 3.015073 2.578604 2.543877 1.545409 1.546915 0.000000 4.478246 1.266941 4.923974 4.292573 5.779615 1.398617 1.545874 2.523852 2.620839 3.198711 3.243490 3.830303 0.000000 7.422013 4.189806 1.401680 1.254198 9.177426 4.971783 2.519510 1.521391 3.168331 2.570520 3.807591 3.218471 3.829813 0.000000 2.951714 2.972849 7.454061 6.574847 4.560515 1.412620 3.850069 5.051109 4.327333 5.514398 4.815907 5.845579 2.535579 6.305038 0.000000 4.740843 4.237858 9.228547 8.664752 2.486109 3.749528 5.970607 6.880209 6.635863 7.186228 6.901740 7.736773 4.462567 8.242611 2.433965 0.000000 4.217909 5.339181 10.192479 9.389339 3.604710 4.267042 6.691676 7.797977 7.128749 8.132736 7.444001 8.482437 5.290039 9.101744 2.855857 1.425338 0.000000 4.277978 2.886961 7.842720 7.292610 3.149867 2.498780 4.591260 5.485729 5.336980 5.845010 5.656871 6.437523 3.070986 6.848130 1.430469 1.397360 2.476603 0.000000 5.537297 6.588385 11.538696 10.814958 3.609635 5.729592 8.123974 9.162360 8.596971 9.448062 8.849597 9.844221 6.681214 10.492684 4.317203 2.368402 1.485215 3.707174 0.000000 1.971776 4.386255 8.621075 7.507388 5.221420 2.451300 4.888832 6.240857 5.048308 6.697948 5.562016 6.800515 3.792590 7.394305 1.429029 2.769244 2.413949 2.447931 3.857226 0.000000 6.575538 6.472994 11.498432 11.019726 2.482667 6.130946 8.354287 9.195282 9.011581 9.424648 9.192327 10.000505 6.833754 10.572886 4.773835 2.393211 2.360350 3.764458 1.428345 4.717040 0.000000 2.902052 5.407118 9.924720 8.875377 4.872437 3.767914 6.237712 7.526660 6.441982 7.924671 6.858014 8.071260 5.025917 8.730361 2.500156 2.444228 1.403935 2.871312 2.635249 1.412144 3.740491 0.000000 6.229140 5.093613 10.108346 9.771695 1.260224 5.111900 7.143875 7.855704 7.932452 8.080502 8.102479 8.775916 5.601596 9.248111 3.885152 1.509772 2.385493 2.620547 2.390661 4.262037 1.505361 3.714450 0.000000 6.121478 7.928723 12.826444 11.990477 4.881430 6.869863 9.316568 10.434176 9.674981 10.723190 9.935703 11.021214 7.927538 11.735574 5.469110 3.749007 2.637545 5.042078 1.405548 4.735538 2.455970 3.351226 3.722990 0.000000 7.912067 7.720058 12.735989 12.342555 3.161094 7.520397 9.701421 10.475513 10.390219 10.665099 10.527229 11.284220 8.169560 11.862209 6.173146 3.772526 3.700534 5.115016 2.471786 6.093465 1.402847 5.033976 2.627950 2.869823 0.000000 7.541580 8.979332 13.955405 13.225537 5.247331 8.137814 10.548256 11.585456 10.978197 11.835305 11.189588 12.205786 9.108995 12.917782 6.725962 4.741497 3.871002 6.114542 2.427962 6.107099 2.798693 4.745596 4.286964 1.421032 2.459637 0.000000 8.328186 8.894935 13.919908 13.389829 4.556703 8.422576 10.723675 11.609415 11.301585 11.814883 11.458773 12.329210 9.219647 12.980217 7.026086 4.757268 4.285347 6.150550 2.824184 6.680411 2.422267 5.435504 3.872949 2.472467 1.419049 1.416451 0.000000 5.053630 3.037337 3.961406 2.492241 7.678539 2.818912 1.110962 2.168607 2.167283 3.515673 3.509518 3.965953 2.140527 2.596082 4.139989 6.278923 6.926811 4.943708 8.358344 5.065351 8.639541 6.409971 7.475234 9.511441 9.987976 10.758147 10.974706 0.000000 6.936944 2.373438 2.718176 3.083052 7.202853 3.967620 2.170305 1.109672 3.501391 2.156608 3.950891 3.499356 2.586964 2.118459 5.054962 6.591436 7.643313 5.229157 8.930474 6.361009 8.816947 7.550027 7.413329 10.254071 10.038037 11.327593 11.237278 2.571678 0.000000 5.405022 4.565195 4.019822 2.646391 9.260141 3.941915 2.159978 2.813927 1.106610 3.355544 2.182098 2.801229 3.527259 2.844871 5.325391 7.664878 8.136029 6.356737 9.613601 5.985306 10.048990 7.393286 8.965629 10.669867 11.431914 11.989974 12.337075 2.397512 3.841214 0.000000 3.689377 4.101619 5.411226 4.050641 8.191500 2.669118 2.222692 3.537926 1.108702 4.008028 2.194252 3.510520 2.872614 4.145517 3.911577 6.316241 6.600682 5.124470 8.079782 4.351790 8.652757 5.746484 7.714259 9.056809 10.050026 10.407164 10.853109 2.550307 4.359508 1.760834 0.000000 6.836929 2.693676 3.823351 4.556500 7.003126 4.030668 2.859416 2.161343 3.394812 1.105949 2.833739 2.182860 2.897295 3.480871 4.967147 6.384570 7.398922 5.102340 8.645196 6.209982 8.538124 7.329444 7.182192 9.942170 9.738352 10.995936 10.911088 3.878007 2.379285 4.044434 4.262697 0.000000 8.155630 4.041813 2.475329 3.951859 8.574431 5.413718 3.526066 2.184566 3.972622 1.103157 3.513747 2.194106 4.166316 2.743685 6.521724 8.054721 9.080116 6.731407 10.352071 7.750628 10.227915 8.950667 8.834814 11.657347 11.418034 12.721717 12.619608 4.325626 2.515214 4.164465 5.041115 1.780398 0.000000 5.528443 5.115096 5.393891 4.881266 9.208234 4.404252 3.531998 4.010131 2.182423 3.513047 1.106550 2.192072 4.232772 4.590898 5.503069 7.622342 8.012646 6.456104 9.409487 6.030892 9.863457 7.298632 8.872409 10.401512 11.200091 11.684558 12.048553 4.329375 5.010472 2.511370 2.502589 3.845243 4.358751 0.000000 4.975287 3.644305 5.355862 5.079360 7.479992 3.192458 2.865896 3.406350 2.188981 2.835397 1.109562 2.183234 2.957493 4.518897 4.145689 6.051786 6.602085 4.880783 7.959230 4.906119 8.272081 6.107581 7.211135 9.050005 9.582656 10.267819 10.509013 3.882294 4.143041 3.100770 2.541977 2.667645 3.847702 1.779239 0.000000 7.421208 4.907933 4.394891 5.053571 9.072203 5.363209 4.017490 3.528669 3.506462 2.180226 2.190544 1.106394 4.601867 4.207370 6.412781 8.122692 8.875758 6.899848 10.172451 7.341461 10.281532 8.529262 9.076893 11.335359 11.515553 12.472996 12.559490 5.021755 4.314207 3.818200 4.357441 2.495786 2.536069 2.540861 2.499802 0.000000 7.372443 5.091883 3.246456 3.573013 9.806531 5.387650 3.430753 2.881986 2.824689 2.187305 2.181555 1.109711 4.555219 2.958240 6.669604 8.680493 9.390803 7.352207 10.787234 7.572770 10.986096 8.897092 9.761206 11.947649 12.289784 13.165176 13.325057 4.173216 3.891159 2.628323 3.817675 3.098977 2.507791 2.497551 3.095172 1.777691 0.000000 2.518056 3.221621 6.300752 5.046485 6.519327 1.024885 2.535700 4.033001 2.555563 4.654122 3.425582 4.652646 2.066321 5.009862 2.066610 4.500574 4.760694 3.379785 6.245902 2.563801 6.825024 3.974624 5.939146 7.258880 8.227089 8.595254 9.020916 2.739781 4.431344 3.442207 1.928098 4.504751 5.730208 3.995416 3.158880 5.413569 5.249755 0.000000 5.135186 2.168565 7.192645 6.909460 3.001782 2.744670 4.313124 4.929138 5.275694 5.251534 5.530382 6.060339 2.779128 6.327782 2.183621 2.181202 3.471490 1.091995 4.546558 3.440081 4.311230 3.963305 2.928166 5.930047 5.552576 6.884413 6.733354 4.733982 4.513520 6.267480 5.290447 4.451460 6.031592 6.447666 4.796150 6.507632 6.985882 3.750828 0.000000 9.355266 5.908641 0.995676 2.374489 10.785750 6.925991 4.480323 3.284342 4.967230 3.822736 5.368698 4.398193 5.733417 1.964635 8.239481 10.077937 11.005694 8.689830 12.368903 9.355531 12.361958 10.682843 10.984567 13.639235 13.608808 14.788082 14.779649 4.490579 3.587049 4.431840 5.965826 4.803331 3.409310 5.996782 6.162748 5.153990 3.813093 6.968901 8.069611 0.000000 2.969326 6.435159 10.795424 9.614767 5.789535 4.626411 7.054433 8.415297 7.103895 8.818496 7.535059 8.841715 5.953745 9.558140 3.479611 3.451329 2.189691 3.964323 2.975235 2.175205 4.297679 1.093326 4.574848 3.218532 5.446223 4.634577 5.573155 7.174629 8.508836 8.002090 6.294129 8.269815 9.869839 7.852439 6.820546 9.291746 9.625814 4.646704 5.056273 11.520801 0.000000 5.693893 8.290592 13.046296 12.053167 5.793312 6.943742 9.417403 10.642497 9.634330 10.962954 9.939502 11.133860 8.123410 11.889158 5.596911 4.296249 2.970578 5.446168 2.187547 4.617763 3.459807 3.210124 4.577567 1.095525 3.965238 2.186399 3.460779 9.571183 10.560635 10.589874 8.913365 10.250297 11.948058 10.310720 9.098033 11.474068 12.014675 7.181425 6.431493 13.826828 2.725615 0.000000 8.736689 7.900089 12.852852 12.629612 2.990686 8.013432 10.045240 10.678250 10.836019 10.827094 10.928248 11.555019 8.501624 12.073164 6.735998 4.302559 4.528591 5.532374 3.461651 6.849177 2.171230 5.911587 2.915008 3.964667 1.094957 3.460221 2.199032 10.358402 10.151907 11.877108 10.595175 9.863881 11.497431 11.661970 9.981808 11.752701 12.574260 8.802355 5.771924 13.737707 6.424229 5.060131 0.000000 8.164197 10.007360 14.955428 14.153192 6.336650 9.046061 11.485760 12.572882 11.847546 12.827367 12.066028 13.137268 10.077850 13.887737 7.642018 5.775419 4.795755 7.128260 3.421129 6.897446 3.894377 5.497845 5.381471 2.179149 3.447046 1.095741 2.174685 11.672915 12.349006 12.844548 11.218811 12.003565 13.734784 12.504418 11.150653 13.398725 14.084849 9.433357 7.937071 15.777186 5.199651 2.508117 4.361689 0.000000 9.413211 9.871160 14.894331 14.420117 5.310740 9.491752 11.765883 12.609120 12.369112 12.791538 12.500667 13.336177 10.251067 13.987247 8.101513 5.796114 5.378979 7.180331 3.919113 7.775483 3.419588 6.525111 4.794770 3.457894 2.183790 2.176976 1.095072 12.020274 12.200150 13.408565 11.937592 11.863807 13.565179 13.096372 11.537277 13.537771 14.344654 10.106961 7.703019 15.760538 6.625318 4.354898 2.539265 2.495199 0.000000 C21H18BrNO4 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 0 410.1329999999997 AuxInfo=1/0/N:26,27,11,12,24,25,9,10,22,18,19,21,7,8,17,16,20,15,23,13,14,1,6,5,2,3,4/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,27.1/rA:45BrO1OO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s2s6s7;s3s4s8;s6;;s16;s15s16;s17;s1s15;s19;s17s20;s5s16s21;s19;s21;s24;s25s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s18;s3;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2871108 0.0724353 0.0610510 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= 19503 NPrTT= 99841 LenC2= 15269 LenP2D= 47290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 1.95D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1178.11416540047 -1177.27622552893 0.837939871546 -1177.95073427833 -0.674508749405 -1175.17399976137 2.776734516960 -1178.56896785125 -3.394968089875 -1178.58902472580 -0.020056874554 -1178.62255783600 -0.033533110200 -1178.62463122531 -0.002073389304 -1178.62537699270 -0.000745767397 -1178.62542260528 -0.000045612581 -1178.62543485090 -0.000012245618 -1178.62543573160 -0.000000880699 -1178.62543630373 -0.000000572131 -1178.62543641313 -0.000000109402 -1178.62543643869 -0.000000025559 -1178.62543644064 -0.000000001948 -1178.62543644067 -0.000000000028 -1178.62543644081 -0.000000000140 -1178.62543644 18 1.164085051732e+03 -7.218871688995e+03 2.638060802304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 305575 IEndB= 305575 NGot= 939524096 MDV= 939329718 LenX= 939329718 LenY= 939235028 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= 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= 939523335 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= 660000000 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. 137 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.06D+03 2.09D+01. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.67D+02 2.20D+00. 135 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.31D+00 8.93D-02. 135 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.01D-03 2.59D-03. 108 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.56D-07 3.86D-05. 21 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 3.13D-11 7.24D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 5.55D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.765 -19.647 283.802 10.877 -2.386 135.940 736.686 -14.941 660.570 30.351 -15.777 217.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7632.100S 2018-01-25T09:31:56.000+01:00 -18.81586 -18.77285 -18.76718 -18.75641 -14.06050 -10.04229 -10.02276 -9.99795 -9.98888 -9.98862 -9.94226 -9.94088 -9.93850 -9.93054 -9.93030 -9.93013 -9.92960 -9.92873 -9.92783 -9.92762 -9.92535 -9.92528 -9.91169 -9.90078 -9.89816 -9.89729 -1.02268 -0.97106 -0.95811 -0.94101 -0.88791 -0.83072 -0.80320 -0.77692 -0.77603 -0.73899 -0.71420 -0.70034 -0.69732 -0.69297 -0.67191 -0.62697 -0.61669 -0.60124 -0.57341 -0.56620 -0.55805 -0.54311 -0.53720 -0.52832 -0.51133 -0.49109 -0.46764 -0.45459 -0.44951 -0.44391 -0.43519 -0.42598 -0.42290 -0.41586 -0.41311 -0.40968 -0.40680 -0.40095 -0.39789 -0.38910 -0.38410 -0.38318 -0.37576 -0.36549 -0.36250 -0.35728 -0.34680 -0.34236 -0.34107 -0.33712 -0.33531 -0.33234 -0.32946 -0.31934 -0.31625 -0.30249 -0.29597 -0.28979 -0.28599 -0.28076 -0.27424 -0.27364 -0.25286 -0.24807 -0.24485 -0.23784 -0.22105 -0.21300 -0.20647 -0.12728 -0.08515 -0.07328 -0.05932 -0.05551 -0.04684 -0.01286 0.00467 0.01758 0.03226 0.03540 0.03640 0.06267 0.08335 0.09129 0.09245 0.09774 0.10031 0.10549 0.10931 0.11279 0.11400 0.11829 0.12400 0.12580 0.13321 0.14191 0.14775 0.15125 0.15621 0.16039 0.16246 0.16681 0.17187 0.17517 0.17926 0.18502 0.19074 0.19579 0.19808 0.20018 0.21058 0.21332 0.21697 0.22737 0.23513 0.24010 0.24108 0.24506 0.25274 0.25718 0.26207 0.26753 0.27176 0.27644 0.27808 0.28184 0.28722 0.29097 0.29713 0.30090 0.30417 0.30599 0.31685 0.31964 0.32198 0.32896 0.33246 0.34150 0.34372 0.34660 0.35082 0.35723 0.36068 0.36310 0.36790 0.37058 0.37778 0.38113 0.38155 0.39032 0.39289 0.39864 0.40012 0.40483 0.40773 0.42010 0.42697 0.43002 0.43471 0.43842 0.44899 0.45046 0.45603 0.45895 0.46057 0.47038 0.47234 0.47567 0.48260 0.48800 0.50613 0.51336 0.51543 0.52029 0.52821 0.53098 0.54031 0.54474 0.55452 0.56303 0.57434 0.58087 0.58971 0.59669 0.61550 0.62429 0.63206 0.64438 0.65885 0.66309 0.68407 0.69561 0.70131 0.70771 0.71892 0.74440 0.74896 0.75958 0.77497 0.77874 0.79169 0.80432 0.81642 0.83954 0.84136 0.84713 0.86037 0.87343 0.88316 0.89366 0.91052 0.92171 0.93034 0.93872 0.95439 0.96664 0.96841 0.98408 0.99789 1.00264 1.00542 1.03598 1.05694 1.06726 1.07756 1.08994 1.10051 1.11134 1.12381 1.13484 1.14414 1.15213 1.15994 1.16473 1.17216 1.18335 1.19756 1.21109 1.21877 1.23529 1.26780 1.28103 1.29809 1.35318 1.35993 1.40441 1.43977 1.44561 1.47913 1.50746 1.60862 1.70713 1.71647 1.74175 8.27819 22.23757 22.38793 22.42549 22.46064 22.49207 22.51588 22.56226 22.58543 22.59394 22.61683 22.62640 22.63297 22.66301 22.66850 22.67209 22.68611 22.68980 22.71811 22.73251 22.77519 22.80183 31.50362 41.45804 41.53615 41.54699 41.55578 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 Br O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.023927 -0.244212 -0.415006 -0.238677 -0.142848 -0.446537 -0.257265 -0.168465 -0.471766 -0.449985 -0.371289 -0.397409 0.145234 0.118848 0.706694 0.260626 0.290611 -0.541443 0.279370 -0.573002 0.220088 -0.378038 -0.315812 -0.395160 -0.416543 -0.218093 -0.231354 0.281559 0.300767 0.253080 0.192734 0.242589 0.237573 0.204911 0.202291 0.207769 0.202549 0.301698 0.358042 0.379537 0.264374 0.246753 0.281275 0.232437 0.237568 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 27 Br O O O O N C C C C C C C C C C C C C C C C C C C C C 0.023927 -0.244212 -0.035468 -0.238677 -0.142848 -0.144839 0.024294 0.132302 -0.025952 0.030177 0.035912 0.012908 0.145234 0.118848 0.706694 0.260626 0.290611 -0.183401 0.279370 -0.573002 0.220088 -0.113664 -0.315812 -0.148407 -0.135268 0.014344 0.006214 0.00000 3.50706779e-01 1.62930281e+00 5.19818278e-01 4.47764903e+02 -1.96470218e+01 2.83801860e+02 1.08767727e+01 -2.38632605e+00 1.35940480e+02 -16.1415 -3.8925 -3.6360 -0.0009 -0.0005 0.0009 3.1030 20.3885 37.6705 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 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