Gaussian 09 GINC-KIMIK2029 CBGUSER 000186185 EM64L-G09RevD.01 9-Oct-2017 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 468.88679999999977 0 1 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28276.inp" -scrdir="/scratch/" chk=000186185.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 000186185 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 35 35 35 35 35 35 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 23 24 25 25 25 26 26 26 15 16 17 17 21 22 18 23 19 24 23 24 12 13 15 27 14 16 28 17 18 29 17 19 30 20 21 20 22 19 31 32 33 34 22 25 26 35 36 37 38 39 40 1.7443 1.7446 1.7446 1.7884 1.6744 1.6741 1.4388 1.3924 1.4455 1.3963 1.2058 1.2033 1.5872 1.5505 1.5563 1.1187 1.5487 1.5554 1.1221 1.5552 1.5737 1.0976 1.5578 1.5756 1.0975 1.5742 1.526 1.5738 1.526 1.5713 1.113 1.1117 1.0959 1.0998 1.3559 1.4836 1.4839 1.1044 1.1035 1.1017 1.1018 1.1044 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 12 12 12 13 13 15 11 11 11 14 14 16 11 11 11 17 17 18 12 12 12 17 17 19 1 1 1 11 11 20 2 2 2 12 12 20 3 3 3 4 4 13 7 7 7 13 13 19 8 8 8 14 14 18 15 15 15 16 16 33 5 5 15 6 6 16 7 7 9 8 8 10 23 23 23 35 35 36 24 24 24 38 38 39 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 13 15 27 15 27 27 14 16 28 16 28 28 17 18 29 18 29 29 17 19 30 19 30 30 11 20 21 20 21 21 12 20 22 20 22 22 4 13 14 13 14 14 13 19 31 19 31 31 14 18 32 18 32 32 16 33 34 33 34 34 15 22 22 16 21 21 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 118.2308 118.2701 103.1526 102.4264 111.0941 125.9414 107.9608 105.818 103.6117 102.4724 111.1672 125.2973 107.634 106.2785 106.0193 101.6792 116.23 99.565 115.8023 115.3424 106.1164 104.5046 115.1417 97.4909 116.2368 115.2871 113.6042 115.1299 115.1229 99.3855 113.0861 98.5595 113.6868 115.0542 115.1334 99.6397 112.7938 98.6003 102.2648 117.8428 118.2925 111.9549 111.3825 95.5183 108.4368 109.4773 109.6051 103.5775 113.7064 111.8187 108.8286 106.9749 109.6305 103.1754 114.1337 113.6742 91.6619 115.2604 113.9428 115.2192 113.9622 106.6306 122.3063 130.4432 107.2448 122.3081 130.5416 107.1425 121.1899 108.0718 130.7381 121.1305 108.169 130.7005 112.4387 110.6355 111.0754 107.2519 107.9861 107.2266 112.8938 110.4663 110.9082 107.2653 108.0225 107.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 23 23 23 18 18 24 24 24 19 19 13 13 13 15 15 15 27 27 27 12 12 12 15 15 15 27 27 27 12 12 12 13 13 13 27 27 27 11 11 11 16 16 16 28 28 28 11 11 11 14 14 14 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 12 12 12 19 19 19 30 30 30 12 12 12 17 17 17 30 30 30 1 1 1 11 11 11 21 21 21 1 1 11 11 20 20 2 2 2 12 12 12 22 22 22 2 2 12 12 20 20 7 7 7 13 13 13 31 31 31 5 5 15 15 7 7 7 9 9 9 8 8 8 10 10 10 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 18 18 18 23 23 19 19 19 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 13 19 31 9 25 14 18 32 10 26 14 16 28 14 16 28 14 16 28 17 18 29 17 18 29 17 18 29 1 20 21 1 20 21 1 20 21 17 19 30 17 19 30 17 19 30 2 20 22 2 20 22 2 20 22 3 4 14 3 4 14 3 4 14 7 19 31 7 19 31 7 19 31 3 4 13 3 4 13 3 4 13 8 18 32 8 18 32 8 18 32 16 33 34 16 33 34 16 33 34 5 22 5 22 5 22 15 33 34 15 33 34 15 33 34 6 21 6 21 6 21 8 14 32 8 14 32 8 14 32 6 16 6 16 35 36 37 35 36 37 38 39 40 38 39 40 141.4651 -106.1773 16.8108 -2.4969 177.6428 135.1518 -114.0011 9.6827 -2.9346 177.1356 -1.0389 -132.5256 114.3019 130.9295 -0.5573 -113.7297 -116.4784 112.0348 -1.1376 31.5431 -72.1007 161.8063 -84.7113 171.6449 45.5518 149.2067 45.563 -80.5301 161.8354 39.0181 -64.5407 -81.5783 155.6043 52.0455 45.3823 -77.4351 179.0061 -29.7078 72.703 -159.7936 86.6318 -170.9574 -43.454 -147.5355 -45.1246 82.3787 -161.0561 -38.1292 65.5159 82.0773 -154.9957 -51.3506 -44.3218 78.6051 -177.7498 78.2465 -163.5926 -47.8788 -176.5671 -58.4062 57.3076 -52.2621 65.8988 -178.3874 -166.9043 76.8584 -44.7184 84.3964 -31.8409 -153.4177 -40.2292 -156.4666 81.9567 -78.6804 163.2955 47.1144 173.8055 55.7814 -60.3997 50.7725 -67.2516 176.5673 45.1914 -68.1756 167.9918 154.0488 40.6818 -83.1508 -82.2226 164.4104 40.5778 177.2243 -63.7618 60.0022 -61.0528 57.9611 -178.2749 54.2112 173.2251 -63.011 19.9593 -159.2605 -112.9336 67.8465 142.9776 -36.2423 -177.2889 63.6622 -60.0835 60.7588 -58.2901 177.9642 -54.273 -173.3219 62.9324 -19.7858 159.2977 112.94 -67.9765 -142.7446 36.3389 124.2488 -121.0416 3.0932 -120.251 -5.5414 118.5934 2.5834 117.293 -118.5723 -0.2027 -179.1834 178.9308 -0.0498 5.9131 -113.9796 127.0559 -173.9292 66.1781 -52.7863 11.412 -108.6864 132.8009 -168.5087 71.3929 -47.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 21736 NPrTT= 104778 LenC2= 17909 LenP2D= 52926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.40D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00084 0.00603 0.00951 0.01077 0.01267 0.01305 0.01661 0.01768 0.01880 0.02159 0.02257 0.02480 0.02626 0.02926 0.03100 0.03174 0.03782 0.03931 0.03993 0.04239 0.04295 0.04414 0.04613 0.04982 0.04987 0.05042 0.05332 0.05644 0.05670 0.05805 0.06031 0.06148 0.06265 0.06370 0.06416 0.06975 0.07345 0.07415 0.07509 0.07585 0.07694 0.07710 0.08657 0.09056 0.09098 0.09798 0.10042 0.10296 0.10896 0.11396 0.11760 0.12090 0.12959 0.14165 0.15528 0.15966 0.16010 0.16034 0.16278 0.16499 0.17661 0.18118 0.20476 0.21163 0.22394 0.22517 0.22992 0.23500 0.23906 0.24486 0.24873 0.24994 0.25040 0.25062 0.25311 0.25746 0.26016 0.26740 0.27272 0.27584 0.27853 0.28207 0.29036 0.29660 0.30768 0.30988 0.31373 0.31790 0.32198 0.32667 0.33172 0.33178 0.33279 0.33361 0.33413 0.33496 0.33566 0.33720 0.33961 0.33991 0.34090 0.34155 0.34300 0.35565 0.38787 0.39183 0.40284 0.43957 0.46500 0.48411 0.49577 0.94726 1.01677 RFO step: Lambda=-2.23766360D-07. 1 2 3 0.00123111 0.00000191 0.00000000 0.00000178 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.51542 3.51640 3.50036 3.60674 3.35172 3.35092 2.78762 2.66659 2.78004 2.68728 2.36384 2.35280 3.00390 2.96986 2.99460 2.08693 2.95367 2.98322 2.08427 2.94613 2.96984 2.07423 2.94423 2.98301 2.07513 2.96603 2.88676 2.96303 2.88814 2.98130 2.08679 2.08096 2.08320 2.07601 2.57656 2.84970 2.84709 2.07964 2.08956 2.07936 2.08151 2.08907 2.07813 2.01590 2.03592 1.80461 1.78091 1.93521 2.28204 1.86266 1.78793 1.80797 1.78162 1.93758 2.25649 1.85555 1.81615 1.83744 1.75322 2.04695 1.74517 2.03485 2.00205 1.85467 1.80832 2.04325 1.69765 2.02615 1.99108 1.95889 2.00975 2.00532 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1.88797 1.94078 1.89238 1.91738 1.88486 1.93025 1.89699 2.80536 -1.44194 0.66190 -0.01832 3.09864 2.34832 -1.94200 0.19396 -0.12459 2.99650 -0.03758 -2.40925 1.94746 2.36157 -0.01010 -1.93657 -2.02803 1.88348 -0.04299 0.55861 -1.24766 2.85375 -1.52227 2.95464 0.77288 2.60077 0.79450 -1.38727 2.81493 0.69821 -1.11239 -1.37795 2.78852 0.97792 0.81039 -1.30632 -3.11692 -0.49688 1.28163 -2.79320 1.56998 -2.93469 -0.72633 -2.54023 -0.76172 1.44663 -2.80383 -0.68307 1.13235 1.40155 -2.76087 -0.94546 -0.78677 1.33399 -3.13378 1.36645 -2.86216 -0.83395 -3.10452 -1.04994 0.97826 -0.93557 1.11901 -3.13597 -2.78592 1.35799 -0.68798 1.61706 -0.52222 -2.56819 -0.57418 -2.71346 1.52376 -1.36832 2.87147 0.81423 3.05572 1.01232 -1.04492 0.93769 -1.10571 3.12024 0.88871 -1.17817 3.01722 2.78669 0.71981 -1.36799 -1.35236 2.86395 0.77615 3.09726 -1.14753 1.08083 -1.10758 0.93082 -3.12400 0.95281 2.99121 -1.06362 0.40803 -2.78725 -1.92713 1.16077 2.55562 -0.63966 -3.08992 1.15193 -1.07546 1.10526 -0.93608 3.11972 -0.94900 -2.99034 1.06546 -0.43567 2.77372 1.89381 -1.17998 -2.58038 0.62901 1.96594 -2.23414 -0.14466 -2.20635 -0.12325 1.96623 -0.12375 1.95935 -2.23436 0.02158 3.09271 -3.06405 0.00708 0.53898 -1.53336 2.68571 -2.62862 1.58222 -0.48190 0.66302 -1.40669 2.80570 -2.50027 1.71322 -0.35758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000019 0.007935 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.523293e-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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 23 24 25 25 25 26 26 26 15 16 17 17 21 22 18 23 19 24 23 24 12 13 15 27 14 16 28 17 18 29 17 19 30 20 21 20 22 19 31 32 33 34 22 25 26 35 36 37 38 39 40 1.8603 1.8608 1.8523 1.9086 1.7737 1.7732 1.4751 1.4111 1.4711 1.422 1.2509 1.245 1.5896 1.5716 1.5847 1.1044 1.563 1.5787 1.1029 1.559 1.5716 1.0976 1.558 1.5785 1.0981 1.5696 1.5276 1.568 1.5283 1.5776 1.1043 1.1012 1.1024 1.0986 1.3635 1.508 1.5066 1.1005 1.1057 1.1003 1.1015 1.1055 1.0997 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 18 19 12 12 12 13 13 15 11 11 11 14 14 16 11 11 11 17 17 18 12 12 12 17 17 19 1 1 1 11 11 20 2 2 2 12 12 20 3 3 3 4 4 13 7 7 7 13 13 19 8 8 8 14 14 18 15 15 15 16 16 33 5 5 15 6 6 16 7 7 9 8 8 10 23 23 23 35 35 36 24 24 24 38 38 39 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 13 15 27 15 27 27 14 16 28 16 28 28 17 18 29 18 29 29 17 19 30 19 30 30 11 20 21 20 21 21 12 20 22 20 22 22 4 13 14 13 14 14 13 19 31 19 31 31 14 18 32 18 32 32 16 33 34 33 34 34 15 22 22 16 21 21 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 115.5028 116.6493 103.3965 102.0386 110.8792 130.751 106.7228 102.4406 103.589 102.0791 111.0151 129.2872 106.3154 104.0578 105.2778 100.4521 117.2816 99.9911 116.5881 114.7089 106.2647 103.6092 117.0695 97.2683 116.09 114.0806 112.2362 115.1502 114.8965 97.7792 116.1071 98.7294 112.4968 115.0172 114.7096 98.265 115.6294 98.8568 101.7565 116.8117 118.2223 113.2147 111.1159 96.2898 111.2204 113.6726 107.4568 103.7417 111.9135 108.8827 111.5791 110.2582 108.8727 103.2959 111.4645 111.3093 91.6628 113.8066 112.616 113.6121 112.7458 111.1532 124.9297 128.1319 106.8568 124.9966 127.9823 106.8911 122.5465 110.4105 127.0256 122.7841 109.8301 127.3738 111.1643 108.8551 109.8316 107.923 110.8132 108.1644 111.1944 108.4522 109.8409 107.9969 110.5787 108.6997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 23 23 23 18 18 24 24 24 19 19 13 13 13 15 15 15 27 27 27 12 12 12 15 15 15 27 27 27 12 12 12 13 13 13 27 27 27 11 11 11 16 16 16 28 28 28 11 11 11 14 14 14 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 12 12 12 19 19 19 30 30 30 12 12 12 17 17 17 30 30 30 1 1 1 11 11 11 21 21 21 1 1 11 11 20 20 2 2 2 12 12 12 22 22 22 2 2 12 12 20 20 7 7 7 13 13 13 31 31 31 5 5 15 15 7 7 7 9 9 9 8 8 8 10 10 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 18 18 18 23 23 19 19 19 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 13 19 31 9 25 14 18 32 10 26 14 16 28 14 16 28 14 16 28 17 18 29 17 18 29 17 18 29 1 20 21 1 20 21 1 20 21 17 19 30 17 19 30 17 19 30 2 20 22 2 20 22 2 20 22 3 4 14 3 4 14 3 4 14 7 19 31 7 19 31 7 19 31 3 4 13 3 4 13 3 4 13 8 18 32 8 18 32 8 18 32 16 33 34 16 33 34 16 33 34 5 22 5 22 5 22 15 33 34 15 33 34 15 33 34 6 21 6 21 6 21 8 14 32 8 14 32 8 14 32 6 16 6 16 35 36 37 35 36 37 38 39 40 38 39 160.7507 -82.6045 37.9456 -1.0455 177.5342 134.5388 -111.2818 11.0988 -7.0589 171.7692 -2.1572 -138.0405 111.5755 135.3119 -0.5714 -110.9555 -116.2005 107.9163 -2.4678 32.0071 -71.4828 163.5295 -87.2183 169.2918 44.3041 149.0144 45.5244 -79.4632 161.2797 39.9975 -63.7432 -78.9531 159.7647 56.024 46.4311 -74.8511 -178.5918 -28.4639 73.4375 -160.0372 89.955 -168.1435 -41.6182 -145.5403 -43.6389 82.8864 -160.6548 -39.1422 64.8771 80.2987 -158.1887 -54.1694 -45.083 76.4295 -179.5512 78.289 -163.9895 -47.7808 -177.879 -60.1575 56.0512 -53.6285 64.0929 -179.6983 -159.6174 77.8106 -39.4146 92.6503 -29.9217 -147.1468 -32.8938 -155.4657 87.3091 -78.3973 164.528 46.6444 175.0855 58.0107 -59.8728 53.7232 -63.3515 178.7649 50.9262 -67.5028 172.8831 159.6725 41.2435 -78.3707 -77.4663 164.1047 44.4905 177.4643 -65.7416 61.9256 -63.4523 53.3417 -178.991 54.6027 171.3967 -60.936 23.3591 -159.7017 -110.4322 66.507 146.4034 -36.6575 -177.0386 65.9988 -61.6137 63.3267 -53.6358 178.7516 -54.3834 -171.3459 61.0416 -24.9487 158.9204 108.5169 -67.614 -147.8254 36.0437 112.6596 -127.9963 -8.2754 -126.4054 -7.0613 112.6595 -7.0846 112.2596 -128.0196 1.2388 177.2174 -175.5707 0.4078 30.67 -88.0758 153.6722 -150.8296 90.4246 -27.8274 38.1538 -80.4483 160.8852 -143.0861 98.3118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 468.88679999999977 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.518348 0.000000 4.867390 4.930664 0.000000 6.281889 6.288011 2.750902 0.000000 3.207828 5.456226 3.100690 5.541023 0.000000 5.456143 3.207407 3.169043 5.551119 3.530253 0.000000 5.785308 6.926715 4.574770 2.690070 6.436510 7.125782 0.000000 5.986004 4.604166 5.202703 4.292149 6.949485 6.243341 3.460922 0.000000 6.546560 7.957435 6.639860 4.910458 8.060977 8.839706 2.265349 3.822676 0.000000 8.111767 6.439238 6.581128 4.827860 8.843913 7.919359 4.021145 2.265974 4.068126 0.000000 2.763797 4.048764 3.389994 4.092190 3.849554 4.521144 3.700452 3.364299 4.770702 5.452903 0.000000 4.050428 2.764595 3.405599 4.086710 4.512735 3.844532 4.224622 2.670864 5.354429 4.770052 1.587189 0.000000 3.682198 5.126944 2.827832 2.774297 4.125741 5.020126 2.445155 3.458967 4.061292 5.093894 1.550452 2.458249 0.000000 5.121291 3.677347 2.836635 2.767031 4.988171 4.097833 3.485517 2.458050 5.032231 4.006292 2.464676 1.548704 2.304628 0.000000 1.744322 3.937431 3.612585 5.166900 2.804197 3.979894 5.123057 4.768401 6.202671 6.925740 1.556263 2.450342 2.767383 3.577866 0.000000 3.937527 1.744580 3.646682 5.169485 3.978570 2.803961 5.672993 4.093078 6.844769 6.165334 2.450448 1.555381 3.586798 2.757069 2.258036 0.000000 4.737870 4.758451 1.744586 1.788384 4.164567 4.184557 3.006192 3.619127 4.998040 4.964979 2.480607 2.482856 1.555209 1.557785 3.441626 3.452759 0.000000 4.798211 5.603399 4.060987 2.939260 5.682180 6.139651 1.438815 2.425787 2.708227 3.758086 2.422430 2.876328 1.573671 2.465801 3.942959 4.356034 2.389239 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 0.74381 1.22404 0.97463 1.00937 1.08537 0.92902 1.80311 1.79583 1.79004 0.22696 0.22756 0.22812 0.93206 0.83923 0.76483 0.93200 0.77791 0.66277 0.74381 1.22404 0.97462 1.00935 1.08518 0.92858 1.80191 1.78521 1.80187 0.22705 0.22845 0.22718 0.91696 0.70401 0.91495 0.90321 0.55783 0.91539 0.74384 1.22399 0.97508 1.00880 1.09014 0.90785 1.79014 1.79948 1.79949 0.22783 0.22716 0.22725 0.76880 0.88716 0.88635 0.58550 0.85485 0.84892 0.74384 1.22400 0.97479 1.00977 1.08980 0.90399 1.79371 1.80039 1.79453 0.22783 0.22734 0.22795 0.81074 0.89579 0.82059 0.67881 0.88997 0.75099 0.74382 1.22403 0.97483 1.00848 1.09753 0.90410 1.79956 1.78614 1.80331 0.22713 0.22781 0.22658 0.88818 0.72239 0.93925 0.84926 0.55456 0.89465 0.74382 1.22403 0.97482 1.00849 1.09766 0.90456 1.79715 1.80332 1.78852 0.22732 0.22641 0.22774 0.85759 0.94135 0.75100 0.79927 0.88516 0.61633 1.13237 0.85921 0.94959 0.89909 1.02045 1.19374 1.22803 0.17077 0.40549 0.38722 1.13234 0.85930 0.94450 0.90289 1.16062 1.07302 1.21315 0.34363 0.25989 0.41619 1.13244 0.85923 0.97367 0.83345 1.26989 1.08001 1.06561 0.42543 0.31870 0.25290 1.13245 0.85922 0.97524 0.83327 1.13196 1.21174 1.07001 0.32041 0.39296 0.27202 1.17436 0.81392 0.71580 0.61545 0.85627 0.84364 0.90424 -0.00634 -0.02312 0.14339 1.17433 0.81394 0.71376 0.62168 0.85053 0.90681 0.85515 -0.07432 0.16581 0.02512 1.17434 0.81393 0.72118 0.60487 0.85410 0.93520 0.82242 0.04500 0.25315 -0.08294 1.17434 0.81395 0.72071 0.60742 0.85368 0.84224 0.91562 0.03126 0.06147 0.15133 1.17440 0.81371 0.70520 0.82211 0.89999 0.85108 0.81225 0.09968 0.11005 0.05787 1.17440 0.81371 0.70413 0.82854 0.89577 0.78416 0.88339 0.08631 0.04001 0.13735 1.17451 0.81369 0.70963 0.83554 0.75495 0.90374 0.86789 0.16240 0.22586 0.18930 1.17444 0.81390 0.73973 0.60592 0.78512 0.82387 0.94054 -0.00371 0.05450 0.19148 1.17444 0.81391 0.73989 0.61743 0.92541 0.74532 0.87430 0.15051 -0.00241 0.12204 1.17441 0.81395 0.73004 0.62466 0.94416 0.82346 0.85530 0.31797 0.07349 0.09991 1.17427 0.81384 0.73111 0.60403 0.86627 0.84616 0.89978 0.15592 -0.07270 0.10269 1.17428 0.81385 0.73189 0.59773 0.85688 0.91732 0.83801 0.14895 0.01942 0.00765 1.17460 0.81398 0.81512 0.19151 0.82569 0.81801 0.82536 0.06877 0.08744 0.08001 1.17460 0.81398 0.81554 0.18508 0.78233 0.84074 0.84463 0.09425 0.05596 0.07329 1.17413 0.81434 0.72664 0.71428 0.92373 0.90967 0.93034 0.19475 0.19215 0.20662 1.17413 0.81434 0.72662 0.71374 0.95443 0.90040 0.90901 0.22553 0.17624 0.18872 0.51047 0.21221 0.50209 0.16743 0.51140 0.17517 0.51281 0.17882 0.50399 0.21093 0.49936 0.13421 0.51630 0.21835 0.51110 0.19239 0.50367 0.22733 0.50177 0.24380 0.50344 0.24959 0.50558 0.23933 0.50087 0.23867 0.50285 0.24674 -1.1334 -1.3108 -1.9378 2.5996 -198.7297 -183.5253 -197.2863 -6.8005 -2.1197 5.5379 -5.5493 9.6552 -4.1059 -6.8005 -2.1197 5.5379 -260.3933 -136.2368 -40.3041 -133.7410 5.5833 -6.7719 -63.9591 -59.5371 -36.3593 -13.4533 -8475.3252 -3551.2640 -2380.1124 -522.1929 -114.8497 -192.6362 -13.7865 -35.5358 -35.4969 -1928.8514 -1872.7843 -1023.8747 107.0612 68.6263 -103.7427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468.88679999999977 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.727581 0.000000 5.084744 5.203396 0.000000 6.575986 6.551440 2.917957 0.000000 3.394240 5.642594 3.375659 6.016888 0.000000 5.648222 3.399763 3.443761 5.954026 3.550052 0.000000 5.843009 7.097299 4.846330 2.990118 6.861408 7.524282 0.000000 6.189651 4.654396 5.375422 4.389937 7.267047 6.492467 3.513595 0.000000 6.869561 7.642088 6.830602 5.006773 8.591625 8.957693 2.335624 3.261380 0.000000 8.328483 6.581104 6.663326 4.724080 9.158641 8.195869 4.021883 2.343019 3.356961 0.000000 2.864086 4.158885 3.449982 4.232669 4.010603 4.644127 3.738847 3.512775 4.848698 5.596473 0.000000 4.161499 2.864038 3.489541 4.215588 4.655380 3.983756 4.298712 2.783241 5.163238 4.910353 1.589594 0.000000 3.818772 5.283315 2.909765 2.901570 4.427797 5.249787 2.514783 3.576220 4.242385 5.150789 1.571582 2.480782 0.000000 5.266129 3.805126 2.930520 2.865785 5.223916 4.332563 3.627185 2.522738 4.806111 4.055902 2.477369 1.563017 2.321680 0.000000 1.860279 4.043605 3.760213 5.408805 2.929529 4.069651 5.222434 4.914001 6.353055 7.092027 1.584676 2.467545 2.869227 3.645552 0.000000 4.043823 1.860798 3.822984 5.394092 4.072647 2.930667 5.796840 4.190920 6.685998 6.324451 2.463574 1.578651 3.667038 2.839012 2.250522 0.000000 4.911182 4.940160 1.852310 1.908602 4.493307 4.473428 3.176310 3.686793 5.015704 4.951347 2.488300 2.496904 1.559022 1.558018 3.553714 3.566653 0.000000 4.858766 5.670802 4.166079 3.073673 5.958074 6.357001 1.475145 2.502079 2.733343 3.829604 2.415749 2.865704 1.571572 2.475115 3.979236 4.376788 2.398031 0.000000 5.770055 4.883581 4.140582 2.940679 6.402793 5.894591 2.556129 1.471134 3.308598 2.772830 2.952324 2.468991 2.477234 1.578543 4.457937 4.015549 2.354043 1.577633 0.000000 2.899298 2.896344 4.711921 6.268405 4.001922 4.010742 6.048345 4.754035 6.753189 7.060152 2.376557 2.379563 3.908905 3.893823 1.569554 1.567970 4.381515 4.636341 4.723224 0.000000 2.861276 3.997232 3.049381 5.415609 1.773654 2.824747 6.011267 5.740426 7.450616 7.777480 2.641080 3.018567 3.500067 3.878782 1.527610 2.325028 3.600740 4.846776 5.083590 2.350503 0.000000 4.000421 2.859374 3.089950 5.400410 2.826896 1.773232 6.317407 5.378404 7.621359 7.361235 3.018824 2.629674 3.920847 3.440917 2.323912 1.528338 3.602377 5.045761 4.850404 2.352078 1.363457 0.000000 6.770397 7.908439 6.221818 4.175569 8.164502 8.742372 1.411099 3.736991 1.250888 3.747197 4.761241 5.226912 3.784453 4.641037 6.272535 6.771081 4.485399 2.441254 3.257824 6.928338 7.221120 7.484571 0.000000 7.551948 5.732741 6.520357 5.049716 8.648958 7.706430 4.072398 1.422045 3.225125 1.245048 4.907680 4.173028 4.789953 3.690640 6.332827 5.527560 4.796868 3.495944 2.462338 6.127635 7.144128 6.723495 3.873237 0.000000 7.905016 9.310382 7.056250 4.696699 9.131857 9.882313 2.397801 5.132103 2.471954 4.664914 6.064702 6.595391 4.889360 5.848480 7.529589 8.132062 5.462262 3.761110 4.536118 8.320524 8.383852 8.713377 1.507994 5.077461 0.000000 8.084728 6.042343 7.748874 6.513495 9.536729 8.526465 5.256484 2.397020 3.899462 2.469276 5.692353 4.945724 5.880287 4.847575 6.975308 6.104046 6.066197 4.602557 3.761611 6.502961 7.923634 7.472866 4.852573 1.506617 6.067943 0.000000 2.819897 4.634808 4.519748 4.926002 4.829348 5.618866 3.714951 3.427690 4.357046 5.563089 1.104358 2.235558 2.165243 3.206496 2.117740 3.127324 3.376153 2.438243 3.208449 2.616525 3.496651 3.926926 4.473027 4.750529 5.843466 5.325765 0.000000 4.665463 2.837085 4.554488 4.870514 5.643447 4.817253 4.495883 2.168498 4.832970 4.449117 2.236241 1.102947 3.173944 2.151301 3.156828 2.134125 3.361666 3.048986 2.482043 2.658261 3.946263 3.504323 5.156183 3.510337 6.610445 4.033170 2.379133 0.000000 3.687317 6.222079 3.178002 3.223420 4.312422 5.817003 2.675505 4.567946 4.610619 5.987718 2.292609 3.493463 1.097637 3.366697 3.222318 4.497839 2.273140 2.262032 3.450766 4.529947 3.794598 4.508344 3.963870 5.708222 4.838060 6.794631 2.723391 4.203827 0.000000 6.181552 3.662135 3.199984 3.164239 5.732696 4.143968 4.479754 2.978956 5.566325 4.130118 3.481195 2.282764 3.364774 1.098112 4.450435 3.168703 2.266737 3.468791 2.261015 4.497443 4.418911 3.683918 5.421694 3.898110 6.550065 5.050217 4.233507 2.729360 4.360177 0.000000 4.613727 5.729267 5.018794 4.177833 6.323361 6.841696 2.091132 2.471743 2.393270 4.048495 2.477725 3.060352 2.232633 3.154173 3.960636 4.492271 3.336335 1.104282 2.199091 4.442092 5.106313 5.362974 2.538306 3.454492 3.990467 4.243308 2.001474 2.945039 2.813158 4.159345 0.000000 6.747223 5.686022 4.470358 2.570226 7.130857 6.493582 2.596142 2.103546 3.388979 2.263142 3.954502 3.459307 3.180803 2.230829 5.448898 4.945876 2.747112 2.228056 1.101198 5.776545 5.936620 5.658352 3.162938 2.485759 4.189305 3.969367 4.252219 3.504815 4.009870 2.547981 2.986269 0.000000 3.213417 3.209058 5.460950 6.584051 4.992599 4.998482 5.910857 4.345958 6.237563 6.688644 2.561264 2.567369 4.113937 4.116983 2.252903 2.249099 4.785896 4.492282 4.606402 1.102381 3.369680 3.369860 6.592585 5.645565 8.041516 5.818287 2.350346 2.399442 4.783391 4.784239 4.058426 5.698737 0.000000 3.162222 3.157818 5.357725 7.214422 4.020454 4.041887 7.111403 5.800354 7.823551 8.105228 3.397977 3.399824 4.895932 4.874489 2.235291 2.235490 5.308736 5.717539 5.799081 1.098577 2.601174 2.605672 8.005441 7.150409 9.386778 7.440477 3.623293 3.666144 5.419617 5.373467 5.511628 6.838413 1.815534 0.000000 7.689232 9.589231 6.773215 4.528809 8.747746 9.805039 2.493020 5.738544 3.302786 5.499084 6.077306 6.784801 4.766253 6.034171 7.439666 8.257264 5.365169 3.950493 4.921642 8.410976 8.203502 8.659569 2.164134 5.884546 1.100497 6.957343 5.946977 6.962988 4.485098 6.779789 4.301518 4.622575 8.242480 9.442947 0.000000 8.663977 9.508028 7.207042 4.565410 9.609416 10.051977 2.882478 5.250040 2.994135 4.324990 6.584165 6.899455 5.351013 5.945266 8.097698 8.457221 5.629151 4.198266 4.629418 8.829799 8.834986 9.031636 2.138807 4.993016 1.105749 6.075536 6.480288 6.912892 5.412673 6.486101 4.589269 4.031590 8.590283 9.913659 1.784022 0.000000 8.460296 10.046492 8.073541 5.785298 9.975836 10.814856 3.302628 5.737201 2.679783 5.199939 6.790299 7.367194 5.743886 6.746878 8.231094 8.899793 6.450109 4.549320 5.357942 8.966133 9.200525 9.565871 2.147252 5.554974 1.100350 6.330371 6.418977 7.272920 5.668111 7.472867 4.552808 5.075219 8.582158 10.022042 1.811741 1.786632 0.000000 7.774010 5.252798 7.676797 6.849088 9.212272 8.015717 5.787875 2.526365 4.650110 3.276787 5.492703 4.596068 5.957209 4.767345 6.599778 5.531946 6.125170 4.884184 3.986111 5.906031 7.521313 6.978390 5.576689 2.164051 6.899486 1.101488 5.142902 3.576830 6.932461 4.920485 4.474750 4.400141 5.191605 6.758810 7.714872 6.974513 7.211778 0.000000 7.916873 6.627760 8.136509 6.861542 9.719439 9.082171 5.123367 2.809659 3.398354 3.033584 5.751645 5.287281 5.940325 5.328016 7.039048 6.489863 6.390533 4.579182 4.106068 6.647295 8.147578 7.864288 4.521023 2.132215 5.724121 1.105490 5.194670 4.370559 6.747068 5.720710 4.007864 4.397005 5.856094 7.590583 6.639968 5.880832 5.826750 1.785449 0.000000 9.177200 6.811774 8.570271 7.153601 10.527906 9.325708 6.031527 3.324874 4.579877 2.660144 6.734912 5.910363 6.839013 5.670006 8.028853 7.038146 6.900598 5.524406 4.584504 7.528449 8.916313 8.391327 5.513573 2.145675 6.568328 1.099700 6.410536 5.022436 7.751268 5.726379 5.245350 4.584563 6.861703 8.445439 7.526481 6.429593 6.771511 1.809460 1.791921 0.000000 0.2055051 0.1049314 0.0959685 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= 308 308 308 310 310 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 21736 NPrTT= 104778 LenC2= 17701 LenP2D= 52129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.01D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 308 308 308 309 310 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3677.14776401622 -3677.10915999049 0.038604025722 -3677.40855925616 -0.299399265664 -3677.37618687623 0.032372379930 -3677.57673732233 -0.200550446098 -3677.58223561809 -0.005498295768 -3677.58281800450 -0.000582386408 -3677.58289607843 -0.000078073927 -3677.58289994657 -0.000003868142 -3677.58299123689 -0.000091290322 -3677.58299646265 -0.000005225756 -3677.58299257114 0.000003891508 -3677.58299735721 -0.000004786065 -3677.58299747621 -0.000000119007 -3677.58299747859 -0.000000002377 -3677.58299747891 -0.000000000317 -3677.58299747911 -0.000000000203 -3677.58299747878 0.000000000335 -3677.58299748 18 3.667683021806e+03 -1.638521344327e+04 5.198575380060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45911403e-01 -5.15690939e-01 -7.62390818e-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 17 17 17 17 17 17 8 8 8 8 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 0.002837300 0.030172053 -0.038711702 0.011608105 -0.045945363 0.012680255 0.030784953 0.025336452 0.030623004 -0.033521058 0.012712630 0.037039559 0.025150900 0.049719425 0.008944893 0.029963838 -0.004581921 0.046974424 -0.003778828 0.011728858 0.005196619 0.009221305 -0.006394901 -0.010202150 -0.020567016 -0.035125953 -0.057903748 -0.051753301 0.006239868 0.047134261 -0.007562789 -0.007820446 -0.003952412 -0.008288160 -0.006231257 -0.010450666 -0.001298507 -0.002533612 -0.006226595 -0.001729046 -0.000070310 0.002180680 0.003571930 -0.032100570 0.023158101 -0.004131880 0.034300509 -0.020098030 -0.010650017 -0.022808840 -0.029513850 0.008904815 0.005733398 0.003002922 0.006753663 -0.000855082 -0.001651768 -0.001757707 0.001997687 0.003299599 -0.008570575 -0.043909410 -0.016560069 -0.013292084 -0.000950211 -0.045859767 0.015633369 0.026548374 0.041988237 0.039191443 -0.006655860 -0.035136746 -0.015206029 0.014545612 0.009786419 -0.003182249 -0.019071261 -0.012428564 0.005080726 0.001552422 0.006464837 0.006122577 0.009885965 0.005456831 -0.002642618 0.000781977 0.000285613 -0.002133292 0.000425788 0.002439671 0.002477990 0.000194300 0.005853180 0.005305567 0.002941721 -0.005327251 -0.009476572 -0.001744503 -0.000952721 0.002244768 0.003852519 0.005295937 0.001780495 -0.003431445 -0.003399376 -0.001193431 -0.001733635 -0.001884631 -0.001537285 -0.000960785 -0.002587510 -0.000246793 0.003105195 0.002568210 -0.001851659 0.000777127 0.001077290 -0.002262847 0.000373487 0.001397012 0.057903748 0.019077746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3677.64013992731 -3677.64027829971 -0.000138372405 -3677.64027140655 0.000006893165 -3677.64048114337 -0.000209736823 -3677.64048570444 -0.000004561066 -3677.64048418565 0.000001518786 -3677.64048610970 -0.000001924049 -3677.64048620280 -0.000000093106 -3677.64048620440 -0.000000001593 -3677.64048620469 -0.000000000296 -3677.64048620464 0.000000000055 -3677.64048620478 -0.000000000141 -3677.64048620 12 3.665699599217e+03 -1.617064703168e+04 5.092318835055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361350 IEndB= 361350 NGot= 939524096 MDV= 939292619 LenX= 939292619 LenY= 939179282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.592024 22.599496 22.602643 22.622816 22.634792 22.654172 22.674927 22.689084 41.503454 41.514103 41.530619 41.544267 217.580333 217.639089 217.731117 217.794553 217.839640 217.866128 137.016787 137.016782 137.016611 137.016856 137.016856 137.016813 29.115292 29.114727 29.116823 29.116915 15.958074 15.957871 15.960612 15.958994 15.958899 15.957981 15.954222 15.955357 15.957810 15.956751 15.956980 15.956692 15.956516 15.954890 15.954704 15.954644 21.398526 21.398489 21.397354 21.398350 21.398355 21.397971 20.478638 20.478600 20.497906 20.497911 20.498649 20.477965 20.498680 20.479240 20.479237 20.478622 20.496491 20.497130 20.497609 20.497584 20.497595 20.497607 20.497049 20.497668 2.439142 2.511023 2.730657 2.832966 1.486012 1.723165 2.408758 2.560701 2.399578 2.901026 2.797122 2.958824 1.615270 1.812202 1.780193 1.660295 1.770358 1.918101 2.157281 1.868431 1.521960 1.623224 1.582165 1.713866 1.622077 1.495736 1.655085 1.796714 1.652328 1.690324 1.495295 1.763364 1.420504 1.617100 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 0.74384 1.22401 0.97487 1.00997 1.08865 0.92636 1.80301 1.79400 1.79029 0.22730 0.22816 0.22857 0.92675 0.81027 0.76197 0.95437 0.78539 0.72041 0.74384 1.22401 0.97487 1.00996 1.08868 0.92612 1.80227 1.78270 1.80233 0.22735 0.22920 0.22750 0.91743 0.66505 0.91640 0.93785 0.56962 0.95472 0.74386 1.22397 0.97525 1.00948 1.09578 0.91218 1.78861 1.79980 1.79866 0.22833 0.22742 0.22751 0.74427 0.88719 0.87272 0.62639 0.89285 0.86670 0.74386 1.22398 0.97496 1.01041 1.09253 0.90968 1.79265 1.80114 1.79311 0.22836 0.22756 0.22835 0.79179 0.90156 0.79797 0.72242 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0.50292 0.13257 0.51282 0.21400 0.51042 0.17500 0.50452 0.24078 0.50016 0.23937 0.50422 0.24821 0.50457 0.24962 0.49958 0.23215 0.50460 0.24635 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 Cl Cl Cl Cl Cl Cl O O O O 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 0.001797 0.000110 0.079025 0.055566 0.062789 0.060985 -0.242099 -0.304142 -0.247229 -0.233823 -0.050561 -0.045441 -0.188989 -0.201122 -0.262103 -0.265177 -0.460633 -0.063851 -0.151254 -0.516916 -0.056400 -0.047198 0.302503 0.334619 -0.762643 -0.764832 0.272987 0.325278 0.314284 0.310624 0.265724 0.364511 0.273176 0.314573 0.254696 0.260463 0.247575 0.245809 0.268278 0.249042 0.00000 -6.72352627e-01 -2.98445768e-01 -1.09097306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7089 -0.7586 -2.7730 3.3444 -198.7810 -188.5413 -197.0291 -8.1177 0.8809 3.8561 -3.9972 6.2425 -2.2453 -8.1177 0.8809 3.8561 -335.6535 -125.4071 -66.2035 -146.4598 12.0413 -27.7586 -86.0099 -53.5741 -38.5081 -4.8907 -9317.2734 -3546.8770 -2512.0413 -656.7769 -28.9084 -275.4251 -31.2930 -11.2489 -61.9989 -2091.6579 -2010.0039 -1048.2279 72.6573 76.4151 -165.8972 0 -3677.6404862 4.497E-9 4.689E-5 -2.9718251,4.641174,-1.6693489,-6.0352925,0.654961,2.8669464 C01 [X(C16H14Cl6O4)] -0.6723526 -0.2984458 -1.0909731 @ 0.000000473 -0.000016331 0.000015986 -0.000017386 0.000057307 -0.000009438 -0.000009895 -0.000002393 -0.000001026 -0.000050742 0.000025431 0.000031765 0.000012509 0.000027022 0.000030366 0.000007162 0.000000097 0.000036523 -0.000110594 0.000014052 -0.000062659 0.000153317 0.000047177 -0.000067919 -0.000015591 0.000008942 -0.000033499 0.000080327 -0.000014637 -0.000108003 0.000038568 -0.000034169 -0.000050848 -0.000039067 0.000011477 0.000009685 -0.000066254 0.000019098 0.000050224 0.000032491 0.000016116 0.000015595 0.000010602 0.000043088 0.000009669 0.000057417 -0.000081997 0.000042933 0.000072873 -0.000019370 -0.000042349 0.000043569 -0.000059327 0.000009069 -0.000030291 0.000029259 -0.000007064 -0.000006147 -0.000035619 -0.000043309 -0.000017586 -0.000034357 -0.000008803 -0.000016591 0.000003036 -0.000026149 0.000133431 -0.000002685 0.000065206 -0.000279145 -0.000061026 0.000149982 -0.000042184 0.000011965 0.000006358 0.000046522 -0.000025754 0.000000056 0.000005678 0.000001116 0.000008128 0.000009172 0.000005910 0.000003008 0.000015940 -0.000000801 0.000003072 -0.000013145 0.000003081 0.000002936 -0.000000936 0.000016495 0.000000800 0.000010170 -0.000006977 -0.000006528 -0.000007780 0.000002020 0.000009851 0.000006308 0.000007629 0.000021391 0.000000173 0.000005490 -0.000018871 0.000011253 0.000012005 -0.000006403 0.000001935 -0.000001936 -0.000010785 -0.000006619 0.000022895 -0.000010415 -0.000021694 0.000016849 0.000003265 0.000001760 -0.000010180 -0.000011799 468.88679999999977 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000186185 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H14Cl6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 468.88679999999977 0 1 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-953.inp" -scrdir="/scratch/" chk=000186185-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 000186185 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 35 35 35 35 35 35 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000437 0.000122 0.156339 0.027206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3734.9880004915 336 752 336 122 122 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 40 40 40 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 0 468.88679999999977 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.727582 0.000000 5.084744 5.203396 0.000000 6.575987 6.551440 2.917957 0.000000 3.394240 5.642594 3.375659 6.016889 0.000000 5.648222 3.399763 3.443762 5.954026 3.550052 0.000000 5.843009 7.097300 4.846330 2.990118 6.861408 7.524282 0.000000 6.189651 4.654396 5.375422 4.389937 7.267047 6.492467 3.513596 0.000000 6.869561 7.642089 6.830602 5.006773 8.591626 8.957694 2.335625 3.261380 0.000000 8.328484 6.581104 6.663326 4.724081 9.158641 8.195869 4.021884 2.343019 3.356961 0.000000 2.864085 4.158885 3.449982 4.232670 4.010603 4.644128 3.738849 3.512776 4.848699 5.596474 0.000000 4.161499 2.864039 3.489541 4.215588 4.655379 3.983756 4.298713 2.783242 5.163238 4.910353 1.589594 0.000000 3.818772 5.283315 2.909764 2.901570 4.427797 5.249787 2.514784 3.576220 4.242386 5.150790 1.571583 2.480781 0.000000 5.266129 3.805126 2.930520 2.865785 5.223916 4.332564 3.627185 2.522738 4.806111 4.055902 2.477370 1.563017 2.321680 0.000000 1.860279 4.043606 3.760214 5.408805 2.929529 4.069651 5.222435 4.914001 6.353055 7.092027 1.584676 2.467545 2.869227 3.645553 0.000000 4.043823 1.860798 3.822984 5.394092 4.072647 2.930666 5.796841 4.190920 6.685998 6.324451 2.463574 1.578651 3.667038 2.839012 2.250523 0.000000 4.911182 4.940161 1.852310 1.908602 4.493307 4.473429 3.176310 3.686793 5.015704 4.951347 2.488301 2.496904 1.559021 1.558019 3.553715 3.566654 0.000000 4.858766 5.670803 4.166079 3.073674 5.958074 6.357002 1.475146 2.502080 2.733344 3.829604 2.415749 2.865704 1.571573 2.475115 3.979237 4.376788 2.398031 0.000000 5.770055 4.883581 4.140582 2.940679 6.402793 5.894592 2.556130 1.471134 3.308599 2.772831 2.952324 2.468991 2.477234 1.578542 4.457937 4.015549 2.354043 1.577634 0.000000 2.899299 2.896345 4.711921 6.268405 4.001922 4.010742 6.048346 4.754035 6.753189 7.060152 2.376556 2.379562 3.908905 3.893823 1.569554 1.567970 4.381516 4.636340 4.723223 0.000000 2.861276 3.997233 3.049382 5.415609 1.773654 2.824748 6.011268 5.740426 7.450616 7.777480 2.641080 3.018566 3.500066 3.878783 1.527609 2.325029 3.600741 4.846776 5.083590 2.350503 0.000000 4.000421 2.859375 3.089949 5.400410 2.826896 1.773233 6.317407 5.378403 7.621359 7.361234 3.018824 2.629673 3.920846 3.440917 2.323912 1.528338 3.602377 5.045761 4.850404 2.352078 1.363457 0.000000 6.770398 7.908440 6.221818 4.175569 8.164503 8.742372 1.411099 3.736991 1.250888 3.747197 4.761242 5.226912 3.784453 4.641038 6.272535 6.771082 4.485399 2.441254 3.257825 6.928339 7.221120 7.484571 0.000000 7.551948 5.732741 6.520356 5.049715 8.648957 7.706430 4.072398 1.422045 3.225125 1.245047 4.907680 4.173028 4.789953 3.690639 6.332827 5.527560 4.796868 3.495944 2.462338 6.127635 7.144128 6.723495 3.873237 0.000000 7.905016 9.310383 7.056250 4.696700 9.131858 9.882314 2.397801 5.132103 2.471954 4.664914 6.064703 6.595391 4.889361 5.848480 7.529590 8.132063 5.462261 3.761110 4.536118 8.320524 8.383852 8.713377 1.507994 5.077460 0.000000 8.084728 6.042343 7.748874 6.513494 9.536728 8.526464 5.256484 2.397019 3.899463 2.469275 5.692352 4.945724 5.880287 4.847575 6.975308 6.104046 6.066197 4.602557 3.761611 6.502960 7.923633 7.472865 4.852573 1.506617 6.067942 0.000000 2.819897 4.634809 4.519748 4.926002 4.829348 5.618867 3.714951 3.427691 4.357046 5.563089 1.104358 2.235558 2.165244 3.206496 2.117740 3.127325 3.376153 2.438243 3.208449 2.616525 3.496650 3.926926 4.473027 4.750529 5.843467 5.325765 0.000000 4.665463 2.837085 4.554488 4.870514 5.643447 4.817254 4.495883 2.168497 4.832970 4.449116 2.236241 1.102947 3.173943 2.151301 3.156829 2.134126 3.361666 3.048986 2.482043 2.658262 3.946263 3.504322 5.156183 3.510336 6.610445 4.033170 2.379133 0.000000 3.687317 6.222080 3.178003 3.223421 4.312422 5.817004 2.675505 4.567947 4.610619 5.987719 2.292610 3.493463 1.097637 3.366698 3.222318 4.497840 2.273140 2.262032 3.450766 4.529947 3.794598 4.508345 3.963871 5.708222 4.838060 6.794631 2.723391 4.203827 0.000000 6.181552 3.662135 3.199983 3.164239 5.732697 4.143969 4.479755 2.978956 5.566325 4.130118 3.481195 2.282765 3.364774 1.098112 4.450436 3.168703 2.266738 3.468792 2.261015 4.497443 4.418911 3.683917 5.421695 3.898109 6.550065 5.050216 4.233508 2.729359 4.360177 0.000000 4.613727 5.729268 5.018794 4.177833 6.323361 6.841696 2.091133 2.471743 2.393270 4.048495 2.477725 3.060352 2.232633 3.154173 3.960636 4.492271 3.336335 1.104282 2.199091 4.442092 5.106312 5.362973 2.538307 3.454492 3.990468 4.243308 2.001474 2.945038 2.813159 4.159345 0.000000 6.747223 5.686023 4.470358 2.570226 7.130857 6.493582 2.596142 2.103547 3.388980 2.263142 3.954503 3.459307 3.180803 2.230828 5.448899 4.945877 2.747112 2.228056 1.101198 5.776545 5.936620 5.658352 3.162939 2.485759 4.189305 3.969367 4.252220 3.504815 4.009871 2.547980 2.986269 0.000000 3.213417 3.209059 5.460950 6.584051 4.992599 4.998483 5.910857 4.345958 6.237563 6.688644 2.561264 2.567369 4.113937 4.116982 2.252903 2.249100 4.785896 4.492282 4.606402 1.102381 3.369680 3.369860 6.592585 5.645565 8.041516 5.818287 2.350346 2.399443 4.783392 4.784239 4.058425 5.698737 0.000000 3.162222 3.157818 5.357725 7.214422 4.020453 4.041887 7.111404 5.800354 7.823552 8.105228 3.397976 3.399823 4.895932 4.874489 2.235291 2.235490 5.308736 5.717539 5.799081 1.098578 2.601173 2.605671 8.005441 7.150409 9.386778 7.440477 3.623293 3.666144 5.419618 5.373467 5.511627 6.838413 1.815534 0.000000 7.689232 9.589231 6.773215 4.528809 8.747746 9.805040 2.493020 5.738544 3.302786 5.499084 6.077307 6.784801 4.766254 6.034171 7.439666 8.257264 5.365169 3.950492 4.921641 8.410975 8.203502 8.659569 2.164134 5.884546 1.100498 6.957343 5.946977 6.962987 4.485097 6.779789 4.301518 4.622575 8.242480 9.442947 0.000000 8.663977 9.508029 7.207041 4.565410 9.609416 10.051977 2.882478 5.250040 2.994135 4.324990 6.584166 6.899455 5.351014 5.945266 8.097698 8.457221 5.629151 4.198266 4.629418 8.829799 8.834986 9.031635 2.138807 4.993016 1.105749 6.075536 6.480289 6.912891 5.412673 6.486101 4.589270 4.031590 8.590283 9.913659 1.784021 0.000000 8.460296 10.046492 8.073541 5.785298 9.975836 10.814856 3.302627 5.737201 2.679782 5.199939 6.790300 7.367194 5.743887 6.746878 8.231094 8.899793 6.450109 4.549320 5.357942 8.966133 9.200524 9.565870 2.147251 5.554974 1.100350 6.330371 6.418977 7.272920 5.668110 7.472868 4.552809 5.075219 8.582157 10.022042 1.811742 1.786632 0.000000 7.774011 5.252798 7.676797 6.849088 9.212272 8.015717 5.787876 2.526365 4.650110 3.276786 5.492703 4.596068 5.957209 4.767344 6.599778 5.531946 6.125170 4.884184 3.986111 5.906031 7.521313 6.978390 5.576689 2.164051 6.899485 1.101487 5.142902 3.576830 6.932461 4.920485 4.474750 4.400141 5.191605 6.758810 7.714872 6.974513 7.211778 0.000000 7.916874 6.627760 8.136509 6.861542 9.719439 9.082172 5.123368 2.809658 3.398355 3.033584 5.751645 5.287282 5.940326 5.328016 7.039048 6.489863 6.390533 4.579183 4.106068 6.647295 8.147577 7.864288 4.521023 2.132215 5.724121 1.105491 5.194670 4.370559 6.747069 5.720710 4.007864 4.397005 5.856094 7.590583 6.639968 5.880832 5.826750 1.785449 0.000000 9.177200 6.811774 8.570270 7.153601 10.527906 9.325708 6.031527 3.324874 4.579877 2.660144 6.734912 5.910364 6.839013 5.670005 8.028853 7.038146 6.900598 5.524406 4.584505 7.528449 8.916313 8.391327 5.513573 2.145675 6.568327 1.099700 6.410537 5.022436 7.751269 5.726379 5.245350 4.584562 6.861703 8.445439 7.526480 6.429593 6.771511 1.809460 1.791920 0.000000 C16H14Cl6O4 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 0 468.88679999999977 AuxInfo=1/0/N:25,26,20,23,24,11,12,13,14,18,19,21,22,15,16,17,5,6,1,2,3,4,9,10,7,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:4.3,5.3,12.3,13.3,23.1,24.1/rA:40ClClClClClClOOO1O1CCCCCCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s1s11;s2s12;s3s4s13s14;s7s13;s8s14s18;s15s16;s5s15;s6s16s21;s7s9;s8s10;s23;s24;s11;s12;s13;s14;s18;s19;s20;s20;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2055050 0.1049314 0.0959685 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= 21736 NPrTT= 104778 LenC2= 17701 LenP2D= 52129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.01D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 305 305 306 306 309 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -3677.21632713827 -3676.51669853324 0.699628605032 -3677.22213871453 -0.705440181291 -3677.47481782901 -0.252679114486 -3677.57842469719 -0.103606868176 -3677.63411806121 -0.055693364026 -3677.63919005061 -0.005071989392 -3677.64000100790 -0.000810957295 -3677.64006502338 -0.000064015482 -3677.64007459413 -0.000009570748 -3677.64048015367 -0.000405559538 -3677.64048295753 -0.000002803858 -3677.64048129137 0.000001666162 -3677.64048558428 -0.000004292916 -3677.64048592398 -0.000000339694 -3677.64048592941 -0.000000005439 -3677.64048593040 -0.000000000981 -3677.64048593031 0.000000000084 -3677.64048593046 -0.000000000151 -3677.64048593 19 3.665699447077e+03 -1.617064626660e+04 5.092318333099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361894 IEndB= 361894 NGot= 939524096 MDV= 939292075 LenX= 939292075 LenY= 939178738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523356 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= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 3.11D+02 7.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.59D+02 3.74D+00. 120 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 8.96D-01 1.57D-01. 120 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.05D-03 2.70D-03. 110 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 3.63D-07 5.94D-05. 16 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 5.12D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 1.32D-14 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.115 -7.899 229.403 -5.958 -3.537 201.572 406.910 -25.415 421.017 -8.341 -11.708 385.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8471.400S Mon Oct 9 23:48:06 2017 -100.73258 -100.73243 -100.71675 -100.71559 -100.71395 -100.70884 -18.82363 -18.82355 -18.77876 -18.77868 -10.04819 -10.04782 -10.04507 -10.01967 -10.01780 -9.99589 -9.99498 -9.99422 -9.99146 -9.96458 -9.96354 -9.96232 -9.95616 -9.95034 -9.91892 -9.91884 -9.21141 -9.21128 -9.19629 -9.19448 -9.19284 -9.18786 -7.03761 -7.03749 -7.02340 -7.02324 -7.02252 -7.02250 -7.02242 -7.02037 -7.01875 -7.01416 -7.00797 -7.00787 -7.00638 -7.00633 -7.00476 -7.00467 -6.99979 -6.99942 -1.02908 -1.02251 -0.95469 -0.94881 -0.89577 -0.86235 -0.81900 -0.81360 -0.78988 -0.78645 -0.76288 -0.75152 -0.72300 -0.72200 -0.69681 -0.69494 -0.66695 -0.64637 -0.64495 -0.58987 -0.56411 -0.55797 -0.53630 -0.52947 -0.52525 -0.49737 -0.48275 -0.47378 -0.46921 -0.45936 -0.45351 -0.44832 -0.43724 -0.43052 -0.42011 -0.41411 -0.41298 -0.40337 -0.40286 -0.40152 -0.38860 -0.38254 -0.37809 -0.37649 -0.37562 -0.37130 -0.36949 -0.36304 -0.35418 -0.34582 -0.34327 -0.33961 -0.33558 -0.33474 -0.32552 -0.31713 -0.31521 -0.29509 -0.29086 -0.28992 -0.28653 -0.28510 -0.27852 -0.27719 -0.27586 -0.27005 -0.26781 -0.26534 -0.25447 -0.24717 -0.24455 -0.22854 -0.08322 -0.07032 -0.06961 -0.06726 -0.05799 -0.04894 -0.01823 -0.01618 -0.00388 0.01600 0.03925 0.05402 0.05459 0.07003 0.07683 0.08843 0.09021 0.09775 0.10196 0.11050 0.11114 0.11682 0.11781 0.12325 0.12944 0.13410 0.13829 0.14408 0.14659 0.15256 0.15798 0.16060 0.16490 0.16800 0.17081 0.18577 0.19317 0.19906 0.21347 0.21795 0.23057 0.23153 0.23677 0.23974 0.24376 0.24842 0.25101 0.25336 0.25727 0.26778 0.27764 0.28337 0.29099 0.29789 0.31568 0.32875 0.33829 0.34052 0.34451 0.35193 0.35663 0.36039 0.36548 0.37053 0.37441 0.38035 0.38942 0.40103 0.40177 0.40674 0.41171 0.42244 0.43403 0.43939 0.45559 0.46003 0.46767 0.47914 0.48428 0.48777 0.49536 0.50971 0.51191 0.52270 0.53812 0.54712 0.55135 0.56206 0.56713 0.58002 0.59186 0.60317 0.60544 0.61285 0.61467 0.63292 0.64278 0.64636 0.65567 0.66175 0.66602 0.67503 0.68360 0.69062 0.70343 0.70797 0.72491 0.72958 0.73459 0.74478 0.75301 0.75572 0.77671 0.78189 0.79718 0.81861 0.82654 0.83321 0.83479 0.85073 0.85872 0.88500 0.89015 0.89827 0.91031 0.92228 0.92865 0.93948 0.94464 0.95180 0.97580 0.98311 1.01330 1.02034 1.02704 1.03627 1.05592 1.06467 1.07087 1.07736 1.08336 1.09137 1.11580 1.13563 1.14758 1.15946 1.17581 1.19289 1.21093 1.21967 1.24152 1.26518 1.26931 1.29425 1.31920 1.34015 1.35715 1.42497 1.47559 1.59286 1.64170 1.65921 1.78798 1.80369 5.81367 5.83751 5.83944 5.86051 5.86596 5.88868 5.89001 5.89514 5.90455 5.90587 5.91003 5.91690 5.91799 5.92870 5.93687 5.94330 5.96245 6.01510 8.69562 8.74941 8.82680 8.87521 8.91927 8.93437 22.35218 22.35978 22.38697 22.43491 22.52825 22.55677 22.56270 22.58785 22.59202 22.59950 22.60264 22.62282 22.63479 22.65418 22.67494 22.68909 41.50345 41.51410 41.53061 41.54427 217.58033 217.63908 217.73111 217.79455 217.83964 217.86613 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 Cl Cl Cl Cl Cl Cl O O O O 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 0.001780 0.000044 0.079080 0.055631 0.062707 0.061103 -0.242125 -0.304054 -0.247174 -0.233783 -0.050532 -0.044789 -0.188899 -0.201174 -0.262217 -0.265296 -0.460813 -0.063757 -0.151957 -0.516748 -0.056409 -0.047263 0.302407 0.334547 -0.762609 -0.764857 0.272952 0.325173 0.314275 0.310660 0.265771 0.364757 0.273121 0.314579 0.254686 0.260445 0.247561 0.245812 0.268295 0.249071 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 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C 0.001780 0.000044 0.079080 0.055631 0.062707 0.061103 -0.242125 -0.304054 -0.247174 -0.233783 0.222420 0.280383 0.125376 0.109485 -0.262217 -0.265296 -0.460813 0.202014 0.212800 0.070952 -0.056409 -0.047263 0.302407 0.334547 0.000084 -0.001679 0.00000 -7.11995966e-01 3.07080627e-01 1.06312706e+00 2.63115259e+02 -7.89937738e+00 2.29402699e+02 -5.95813841e+00 -3.53726655e+00 2.01572410e+02 -1.5673 -0.0022 -0.0012 0.0007 2.9116 8.1889 20.2708 32.8713 47.1074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2049 32.8493 47.1004 50.0423 55.2663 66.4338 74.6317 79.3049 91.6573 98.4196 100.3671 108.5076 126.6570 130.9916 146.1903 155.1208 159.7286 185.6453 193.1370 208.1951 227.9093 233.8890 261.7169 285.3813 292.5706 318.3168 340.9633 350.3047 358.7836 370.0239 397.5045 415.9264 426.5072 445.3366 460.8510 510.1148 549.3789 553.2989 558.1860 565.8169 580.8704 593.0433 616.5303 641.0959 669.4524 720.8494 760.6579 771.7503 782.6505 812.3567 826.9659 839.0201 850.0792 865.9910 901.8157 924.1418 936.4284 961.9046 966.2337 980.2251 992.4775 997.1694 1003.4080 1026.5549 1032.5927 1040.4751 1043.4402 1043.9380 1045.5294 1071.2245 1075.4836 1087.6368 1101.8847 1109.7614 1158.8150 1170.3995 1177.1012 1185.6794 1189.4876 1197.8383 1214.8640 1225.3967 1239.8549 1269.8588 1272.8978 1288.5742 1327.5679 1358.4885 1371.4260 1383.2532 1386.8375 1401.0026 1452.3277 1453.1730 1453.6606 1455.4218 1482.0106 1589.8204 1650.1373 1677.0631 3006.8713 3007.0894 3022.7650 3043.4713 3045.4911 3052.2813 3081.9326 3100.9575 3101.0378 3121.4494 3129.1109 3142.9831 3143.1166 3144.0194 6.7820 9.0401 4.2033 1.4760 2.2906 6.3953 5.2660 7.2843 10.8842 9.0390 1.1932 26.8182 24.4744 11.8296 13.3334 30.8301 25.7543 15.1901 10.6547 7.4476 11.4434 7.4332 10.3948 6.1113 6.5626 13.1666 7.9545 11.2949 7.9530 5.0332 4.3452 5.9428 5.9346 3.9432 4.9072 4.5289 4.5115 3.9169 4.2396 3.5170 6.0880 9.3297 5.3024 4.8433 6.0574 5.5781 5.3528 5.7767 5.9517 6.2080 4.6518 6.0397 4.1638 5.6884 5.3643 3.6414 3.4164 3.5666 4.0631 2.5566 2.7673 2.1957 2.7245 3.9871 4.5947 2.9024 1.7398 1.7846 2.4958 3.1414 2.2591 2.3750 3.1472 3.0183 1.9582 1.5693 1.8908 1.9559 2.2832 2.8819 2.0507 1.5473 1.4484 1.5002 1.5498 1.3636 1.2468 1.2391 1.2327 1.2423 1.2314 1.1808 1.0549 1.0548 1.0559 1.0524 1.0971 11.7132 10.0248 10.1890 1.0389 1.0379 1.0852 1.0835 1.0787 1.0685 1.0851 1.0939 1.0943 1.0892 1.0918 1.1027 1.1021 1.1076 0.0016 0.0057 0.0055 0.0022 0.0041 0.0166 0.0173 0.0270 0.0539 0.0516 0.0071 0.1860 0.2313 0.1196 0.1679 0.4371 0.3871 0.3084 0.2342 0.1902 0.3502 0.2396 0.4195 0.2932 0.3310 0.7860 0.5449 0.8166 0.6032 0.4060 0.4045 0.6057 0.6361 0.4608 0.6141 0.6943 0.8023 0.7065 0.7783 0.6634 1.2103 1.9333 1.1875 1.1728 1.5995 1.7078 1.8248 2.0272 2.1480 2.4138 1.8743 2.5050 1.7728 2.5134 2.5704 1.8323 1.7651 1.9443 2.2350 1.4473 1.6060 1.2864 1.6162 2.4755 2.8865 1.8513 1.1161 1.1459 1.6074 2.1239 1.5395 1.6553 2.2514 2.1901 1.5493 1.2665 1.5436 1.6200 1.9033 2.4363 1.7833 1.3689 1.3119 1.4253 1.4795 1.3340 1.2946 1.3473 1.3660 1.4004 1.3954 1.3656 1.3110 1.3124 1.3146 1.3135 1.4197 17.4430 16.0830 16.8843 5.5343 5.5296 5.8422 5.9131 5.8945 5.8651 6.0725 6.1975 6.2000 6.2525 6.2985 6.4180 6.4149 6.4505 3.5014 0.0374 0.6129 0.7748 3.7826 1.2924 0.5169 0.9900 0.1994 0.4174 0.1598 0.1353 0.5967 0.6263 1.3355 0.0778 0.0730 0.9414 1.2091 4.0800 1.3095 1.7125 1.4570 6.3539 11.7605 1.2340 6.4827 6.3281 15.7218 9.7444 2.6647 16.6234 4.8050 1.6388 17.7896 0.7283 10.6463 1.7523 5.0067 4.6206 15.5711 13.1437 13.1763 5.1457 17.9962 6.0107 44.2331 43.8823 46.8797 0.4907 0.4781 102.5065 17.8051 9.4416 1.7578 77.9482 45.6139 36.2365 45.9410 38.7102 72.6671 22.5417 33.6970 86.7979 23.1903 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