Gaussian 09 GINC-KIMIK2064 CBGUSER 000131307 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 333.6831999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25303.inp" -scrdir="/scratch/" chk=000131307.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131307 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 5 13 13 8 9 10 6 7 26 8 27 28 9 29 30 31 32 33 34 12 35 36 13 14 15 37 38 39 16 18 17 19 20 40 21 41 22 42 23 43 24 44 25 45 24 46 25 47 48 49 1.7798 1.422 1.3725 1.2246 1.47 1.47 1.4628 1.5261 1.5254 1.0981 1.5283 1.0986 1.0915 1.5281 1.0969 1.0985 1.0981 1.0969 1.0929 1.0979 1.5208 1.0983 1.0975 1.5256 1.5229 1.5234 1.102 1.0905 1.0945 1.3794 1.3794 1.3793 1.3792 1.3949 1.0859 1.3948 1.0837 1.3949 1.0853 1.3948 1.0857 1.3948 1.086 1.3947 1.0862 1.3949 1.0861 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 5 8 8 9 2 2 2 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 12 12 35 13 13 13 14 14 15 1 1 1 10 10 38 2 2 3 11 11 16 11 11 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 10 10 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 14 15 37 15 37 37 10 38 39 38 39 39 3 11 11 16 18 18 17 19 19 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 24 46 46 25 47 47 22 48 48 23 49 49 115.9786 111.26 110.4725 110.4712 109.9922 109.0081 108.8018 110.2461 110.0976 108.659 111.301 109.54 113.7595 109.7774 106.7424 105.5071 111.3393 109.6714 109.7359 110.183 110.1109 105.6434 111.072 110.9106 109.6704 109.6204 108.1483 107.3052 111.0677 112.2082 111.1333 104.5386 109.8211 107.8241 110.0053 111.0086 109.4272 110.1879 108.8525 107.2927 113.8539 112.9813 103.893 111.9863 106.3874 106.9208 110.2854 103.8188 107.7221 113.756 111.7642 109.0508 124.7489 110.0863 125.1169 118.863 118.875 122.262 118.8422 118.8642 122.2936 118.8727 121.6122 119.515 118.85 123.329 117.804 118.8703 122.7046 118.4152 118.8456 121.6912 119.463 119.9923 120.0058 120.0019 120.0092 120.0261 119.9637 119.9943 120.0164 119.9888 120.0095 120.0032 119.9873 120.0084 119.9921 119.9995 119.9921 120.0077 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 7 7 7 26 26 26 2 2 2 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 14 14 15 15 37 37 13 13 15 15 37 37 13 13 14 14 37 37 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 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 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 7 26 3 11 6 31 32 6 31 32 7 33 34 7 33 34 12 35 36 12 35 36 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 38 39 1 38 39 1 38 39 2 3 2 3 2 3 16 18 16 18 16 18 17 19 17 19 17 19 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 49 59.8035 -179.2118 -60.8691 -0.0107 177.5765 58.9683 -63.202 178.455 -177.9501 59.8796 -58.4634 -58.9444 -175.5495 63.6354 177.9732 61.3681 -59.4469 177.5425 -60.2336 58.0013 -58.9183 63.3056 -178.4595 172.8638 51.2797 -66.5081 52.6253 -68.9588 173.2533 -67.2473 171.1686 53.3807 -173.455 64.3343 -51.2911 -52.6256 -174.8364 69.5382 68.1127 -54.098 -169.7234 -55.9806 66.9363 -176.3726 65.4652 -171.618 -54.9269 179.3476 -57.7356 58.9556 55.9641 177.1856 -67.3716 177.8788 -60.8997 54.5431 -65.9827 55.2388 170.6816 -179.3272 64.5112 -59.5251 57.9641 -58.1975 177.7663 -59.4366 -175.5982 60.3656 58.0945 -124.3293 -172.6956 4.8807 -57.1921 120.3841 -149.9747 30.004 80.3151 -99.7063 -36.1659 143.8127 -89.9846 89.9971 40.177 -139.8413 156.3354 -23.6828 179.9936 -0.078 0.0157 179.9441 -179.9861 1.1762 -0.0082 -178.8459 179.9965 1.5318 0.0154 -178.4493 -179.9883 -0.1631 -0.0072 179.8179 -0.0136 179.9588 -179.9435 0.0289 -0.021 -179.6547 178.5289 -1.1049 -0.0013 -179.7374 178.8867 -0.8495 0.0044 179.9323 -179.8247 0.1032 0.0045 179.936 -179.9679 -0.0364 0.0187 -179.8875 179.6526 -0.2536 0.003 -179.9285 179.7392 -0.1923 -0.0103 179.8959 -179.9381 -0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16673 LenP2D= 51263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00376 0.00465 0.00495 0.00626 0.00652 0.00678 0.01026 0.01399 0.01563 0.01582 0.01611 0.02129 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02197 0.02198 0.02236 0.02252 0.02263 0.02294 0.02331 0.02371 0.02388 0.03137 0.03208 0.04204 0.04328 0.04474 0.04582 0.04640 0.05005 0.05143 0.05220 0.05382 0.05581 0.05718 0.05796 0.05984 0.06055 0.06122 0.06645 0.06705 0.07790 0.07850 0.08170 0.08735 0.08848 0.09043 0.09107 0.09585 0.12252 0.12381 0.13968 0.15364 0.15654 0.15871 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16091 0.16336 0.16950 0.18102 0.18765 0.19310 0.20876 0.21773 0.21980 0.22001 0.22036 0.22044 0.22339 0.23391 0.23635 0.24337 0.24935 0.25332 0.25749 0.27821 0.28254 0.28696 0.29306 0.29448 0.29772 0.30184 0.31115 0.32167 0.33386 0.33553 0.33793 0.33843 0.33859 0.33908 0.33954 0.33986 0.34016 0.34033 0.34103 0.34304 0.34383 0.34490 0.34751 0.34823 0.35245 0.35258 0.35260 0.35265 0.35269 0.35274 0.35304 0.35312 0.35500 0.35681 0.36293 0.37387 0.42382 0.42485 0.42856 0.43337 0.43687 0.46395 0.46475 0.46495 0.46982 0.48346 0.48535 0.48848 0.49389 0.53637 0.91768 RFO step: Lambda=-9.36851349D-08. 1 2 3 0.00220623 0.00000183 0.00000000 0.00000091 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.58498 2.83938 2.63639 2.36888 2.80348 2.80363 2.79862 2.90612 2.89583 2.09316 2.91797 2.08900 2.08703 2.91786 2.08860 2.08831 2.11833 2.08739 2.08759 2.11948 2.90103 2.10500 2.08741 2.89823 2.90587 2.91529 2.08507 2.07881 2.07623 2.68129 2.68011 2.67769 2.67743 2.66782 2.07330 2.66825 2.06842 2.67134 2.06918 2.67120 2.07332 2.67250 2.07093 2.67368 2.07092 2.67046 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2.15200 1.92091 2.21005 2.05897 2.15075 2.07308 2.12121 2.08273 2.07913 2.10966 2.08497 2.08854 2.09942 2.08988 2.09389 2.10019 2.08751 2.09540 2.10527 2.08651 2.09141 2.09526 2.09132 2.09660 2.10087 2.08924 2.09307 2.10392 2.08586 2.09340 2.09443 2.09224 2.09652 2.08425 2.09866 2.10027 2.08723 2.09808 2.09787 1.47824 -2.69653 -0.60865 0.01342 3.13324 1.02967 -1.09653 3.12562 -2.96488 1.19211 -0.86893 -1.03360 -3.13815 1.09239 2.94941 0.84486 -1.20778 2.45161 -1.70148 0.37657 -1.55542 0.57467 2.65272 3.02575 0.94051 -1.14164 0.96733 -1.11791 3.08313 -1.19610 3.00184 0.91970 -3.05468 1.11278 -0.96304 -0.96428 -3.08000 1.12737 1.18458 -0.93115 -3.00697 -0.98223 1.16638 -3.07045 1.10121 -3.03337 -0.98701 -3.10160 -0.95299 1.09337 0.98436 3.08506 -1.15683 3.10242 -1.08005 0.96124 -1.10598 0.99473 3.03602 3.07770 1.03239 -1.15469 0.91713 -1.12818 2.96792 -1.12322 3.11466 0.92758 2.12132 -1.04294 -1.95315 1.16576 0.06148 -3.10279 -2.55703 0.61526 1.55597 -1.55492 -0.51866 2.65363 -1.31848 1.80667 0.88631 -2.27172 2.96690 -0.19113 -3.10896 0.02648 0.00333 3.13877 3.11133 -0.04388 0.00067 3.12865 3.12893 -0.01415 0.00375 -3.13934 -3.13141 0.00906 -0.00586 3.13461 -0.00384 3.14128 -3.13927 0.00585 0.00043 3.14045 -3.13967 0.00036 -0.00419 3.13758 -3.13211 0.00966 0.00378 -3.13663 -3.13669 0.00609 0.00030 -3.13854 3.13836 -0.00048 -0.00255 3.13823 3.14061 -0.00179 0.00369 -3.14066 -3.13808 0.00076 0.00046 -3.14032 3.14086 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000013 0.008932 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 5 13 13 8 9 10 6 7 26 8 27 28 9 29 30 31 32 33 34 12 35 36 13 14 15 37 38 39 16 18 17 19 20 40 21 41 22 42 23 43 24 44 25 45 24 46 25 47 48 49 1.8971 1.5025 1.3951 1.2536 1.4835 1.4836 1.481 1.5379 1.5324 1.1077 1.5441 1.1055 1.1044 1.5441 1.1052 1.1051 1.121 1.1046 1.1047 1.1216 1.5352 1.1139 1.1046 1.5337 1.5377 1.5427 1.1034 1.1001 1.0987 1.4189 1.4183 1.417 1.4168 1.4117 1.0971 1.412 1.0946 1.4136 1.095 1.4135 1.0972 1.4142 1.0959 1.4149 1.0959 1.4131 1.096 1.4133 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 5 8 8 9 2 2 2 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 4 4 4 12 12 35 13 13 13 14 14 15 1 1 1 10 10 38 2 2 3 11 11 16 11 11 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 10 10 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 14 15 37 15 37 37 10 38 39 38 39 39 3 11 11 16 18 18 17 19 19 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 24 46 46 25 47 47 22 48 48 23 49 49 116.827 111.9442 114.7178 113.4207 109.7681 106.6986 107.5522 111.3687 109.9242 111.3988 109.7589 108.9778 110.2591 109.142 109.9194 108.756 109.4611 110.2806 109.3017 110.0579 109.4345 108.2823 110.5455 111.5025 108.6757 109.3135 109.4156 107.3123 110.9373 109.0529 110.9068 109.4176 109.416 107.0191 108.5946 112.7913 109.5841 109.8941 108.9316 106.9793 112.745 109.0609 105.9805 113.1364 108.0653 107.4655 109.8351 105.4001 106.0916 112.7029 111.8223 110.5778 123.2966 110.0612 126.629 117.976 123.2249 118.7767 121.5391 119.3296 119.1247 120.8752 119.4595 119.6643 120.2884 119.7414 119.9702 120.3332 119.6025 120.0596 120.6235 119.5473 119.8292 120.05 119.823 120.1267 120.3711 119.7038 119.925 120.545 119.513 119.942 120.0023 119.8758 120.1219 119.4191 120.2443 120.3364 119.5892 120.2116 120.1992 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 13 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 7 7 7 26 26 26 2 2 2 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 14 14 15 15 37 37 13 13 15 15 37 37 13 13 14 14 37 37 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 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 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 7 26 3 11 6 31 32 6 31 32 7 33 34 7 33 34 12 35 36 12 35 36 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 38 39 1 38 39 1 38 39 2 3 2 3 2 3 16 18 16 18 16 18 17 19 17 19 17 19 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 84.6624 -154.5375 -34.9067 0.7852 179.5398 59.0032 -62.8184 179.0967 -169.9092 68.2692 -49.8157 -59.2249 -179.8036 62.5893 169.0307 48.452 -69.1551 140.6081 -97.3328 21.7253 -89.021 33.0381 152.0962 173.3572 53.8862 -65.4132 55.421 -64.05 176.6506 -68.5351 171.9939 52.6945 -175.0166 63.7606 -55.1712 -55.245 -176.4678 64.6005 67.8721 -53.3507 -172.2825 -56.2858 66.8162 -175.9346 63.0846 -173.8134 -56.5642 -177.7194 -54.6174 62.6318 56.4033 176.7657 -66.2785 177.7607 -61.8769 55.0788 -63.3606 57.0018 173.9575 176.3386 59.1495 -66.1557 52.5316 -64.6574 170.0373 -64.3688 178.4422 53.137 121.4294 -59.8677 -112.0137 66.6891 3.4065 -177.8906 -146.5142 35.2315 89.1381 -89.1163 -29.7224 152.0232 -75.4987 103.5614 50.8338 -130.106 170.0405 -10.8993 -178.1292 1.5166 0.2048 179.8506 178.2707 -2.5228 0.0296 179.236 179.2799 -0.7984 0.2178 -179.8605 -179.4218 0.5141 -0.3387 179.5971 -0.2289 179.9789 -179.8739 0.3339 0.0242 179.9337 -179.8973 0.0122 -0.2414 179.7644 -179.4442 0.5616 0.2168 -179.7158 -179.7188 0.3485 0.0159 -179.8224 179.8075 -0.0309 -0.1487 179.8061 179.942 -0.1032 0.2178 -179.944 -179.788 0.0502 0.0288 -179.9261 179.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.110383 0.000000 9.102328 2.301978 0.000000 4.028137 4.185700 5.160729 0.000000 6.821016 1.422012 2.707053 2.922173 0.000000 6.457051 2.415584 2.796814 2.472222 1.526112 0.000000 5.962526 2.400369 4.208245 2.472071 1.525356 2.503369 0.000000 5.119571 3.765767 4.097531 1.469975 2.521734 1.528273 2.899860 0.000000 4.500851 3.756412 5.135742 1.470050 2.521541 2.900255 1.528097 2.426723 0.000000 2.712471 5.613653 6.415319 1.462782 4.290869 3.771480 3.771319 2.409293 2.409335 0.000000 10.431892 2.376810 2.444623 6.441829 3.700502 4.279224 4.758499 5.778145 6.130756 7.867103 0.000000 1.779789 6.407916 7.579681 2.444353 5.178248 4.914904 4.242946 3.755965 2.853571 1.520849 8.735640 0.000000 9.107586 1.372473 1.224551 5.107834 2.369727 2.876795 3.675730 4.333103 4.883797 6.488873 1.525573 7.466808 0.000000 10.585746 2.920703 3.551886 6.662778 4.269464 4.667998 5.044260 6.175042 6.455419 8.118146 1.522929 8.845750 2.554570 0.000000 11.636873 3.732538 2.854864 7.621892 4.903640 5.287733 6.126623 6.755884 7.411130 8.997643 1.523419 9.993662 2.542236 2.525333 0.000000 11.557539 3.972530 4.819163 7.741541 5.361687 5.925019 5.915258 7.402287 7.394593 9.202201 2.500041 9.789677 3.767895 1.379407 3.239377 0.000000 12.147057 4.567363 3.436351 8.127647 5.661467 5.706191 6.928956 7.162932 8.141521 9.476791 2.500133 10.533884 3.344333 2.908373 1.379326 3.637565 0.000000 9.959765 3.103638 3.694458 6.100629 4.184156 4.165337 4.917288 5.608074 6.170031 7.514588 2.500169 8.257110 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AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.302558 0.000000 9.584297 2.331934 0.000000 4.145204 4.251850 5.457184 0.000000 7.022267 1.502536 2.776932 2.910852 0.000000 6.521986 2.487089 3.325409 2.488593 1.537853 0.000000 6.205711 2.434970 4.189252 2.494487 1.532409 2.535867 0.000000 5.243167 3.845527 4.522919 1.483538 2.520883 1.544122 2.940996 0.000000 4.853947 3.809022 5.169286 1.483615 2.511783 2.931000 1.544065 2.459074 0.000000 2.816389 5.726186 6.797590 1.480965 4.347783 3.837322 3.828824 2.496307 2.478112 0.000000 10.677215 2.401337 2.493526 6.609723 3.806921 4.517369 4.781841 5.997777 6.190819 8.081465 0.000000 1.897088 6.464081 7.889153 2.449466 5.256404 4.791460 4.434767 3.698138 3.233778 1.535159 8.826316 0.000000 9.450942 1.395117 1.253558 5.320232 2.469008 3.216168 3.690748 4.614661 4.943972 6.761268 1.533676 7.653382 0.000000 11.495266 3.530129 3.140516 7.449456 4.821829 5.120545 5.958251 6.638418 7.282565 8.894932 1.537718 9.651387 2.557414 0.000000 11.638103 3.406812 3.120197 7.584140 4.690457 5.680009 5.517947 7.053135 6.924944 9.031070 1.542705 9.822543 2.505484 2.570744 0.000000 12.271381 4.491891 4.526213 8.355132 5.869482 6.104971 6.836616 7.645391 8.221940 9.802883 2.534719 10.399993 3.787654 1.418878 3.379702 0.000000 12.491478 4.398993 3.321719 8.388632 5.486154 6.400870 6.475318 7.699876 7.757954 9.790535 2.583531 10.729587 3.230773 3.105160 1.416975 4.027281 0.000000 11.747436 4.183024 3.043637 7.695116 5.190007 5.237855 6.537615 6.654957 7.687533 9.068330 2.601140 9.975630 3.020253 1.418252 3.449675 2.441743 3.469688 0.000000 11.854860 3.924633 4.235517 7.967472 5.191286 6.378231 5.654978 7.685178 7.112671 9.395266 2.555125 10.046861 3.458483 3.721088 1.416833 4.197324 2.443255 4.788388 0.000000 13.212157 5.724936 5.516383 9.360449 7.011052 7.030582 8.059074 8.538939 9.377043 10.767274 3.848133 11.368697 4.963062 2.462136 4.625910 1.411749 5.009286 2.826265 5.501327 0.000000 13.468972 5.547750 4.524563 9.432532 6.558896 7.609901 7.403606 8.828420 8.654808 10.799366 3.878362 11.744977 4.494247 4.450098 2.453496 5.203171 1.411976 4.805562 2.818762 6.122498 0.000000 12.723700 5.483095 4.380217 8.773080 6.450120 6.288320 7.804642 7.661162 8.909719 10.099839 3.889701 10.978430 4.402693 2.456576 4.676940 2.815309 4.573667 1.413615 5.964803 2.441376 5.790171 0.000000 12.884113 5.183893 5.236694 9.063756 6.318494 7.594685 6.701923 8.819409 8.085332 10.445996 3.863574 11.128146 4.665010 4.902797 2.458838 5.338007 2.826631 5.832449 1.413539 6.532777 2.444178 6.943947 0.000000 13.428808 6.147856 5.461941 9.554528 7.267230 7.115460 8.493468 8.550085 9.691652 10.908081 4.384260 11.642191 5.216637 2.848066 5.166687 2.447981 5.244114 2.454740 6.271820 1.414224 6.385778 1.413145 7.255222 0.000000 13.658347 5.883343 5.359831 9.745734 6.929430 8.146379 7.509814 9.343332 8.809160 11.107951 4.384410 11.934824 5.091606 5.201647 2.841979 5.767749 2.452669 5.842870 2.448154 6.806894 1.414852 6.872619 1.413313 7.307797 0.000000 7.407039 2.118565 2.426734 3.376409 1.107652 2.180102 2.194032 2.833593 2.838884 4.660891 4.037811 5.773987 2.567268 5.082935 4.658327 6.287316 5.208102 5.274928 5.231988 7.417325 6.175700 6.578992 6.200260 7.548016 6.623917 0.000000 6.518262 2.671387 3.963127 2.756554 2.166267 1.105451 2.802536 2.173888 3.335732 4.079152 4.591354 4.714365 3.561517 5.079695 5.906445 5.843608 6.785262 5.349891 6.531972 6.724746 8.046423 6.295848 7.837549 6.930520 8.517272 3.083492 0.000000 7.366870 2.784081 2.835240 3.442268 2.181952 1.104408 3.493661 2.183127 3.922985 4.662214 4.323791 5.723173 3.018017 4.671700 5.514386 5.746472 6.048254 4.518251 6.426795 6.539218 7.312046 5.486770 7.631908 6.430489 8.024512 2.475815 1.796344 0.000000 6.881528 2.708548 4.377036 3.448412 2.178063 3.495632 1.105241 3.933273 2.185474 4.648186 4.789564 5.206672 3.839286 6.142904 5.229871 7.018752 6.185955 6.827847 5.145416 8.327735 6.944187 8.165845 6.039939 8.841706 6.885500 2.498539 3.817702 4.334582 0.000000 6.197656 2.621195 4.734216 2.770220 2.165409 2.810577 1.105084 3.353621 2.177346 4.078303 4.858053 4.346147 4.008080 5.947880 5.742052 6.626483 6.854652 6.665592 5.798365 7.825669 7.841138 7.855992 6.940377 8.381514 7.884909 3.095394 2.624418 3.822628 1.791386 0.000000 5.618619 4.218096 4.407390 2.162542 2.817154 2.187658 3.380117 1.120973 2.768953 2.859578 6.258285 4.293996 4.769312 6.933011 7.153342 8.074091 7.623650 6.811125 7.838679 8.971386 8.670579 7.850902 8.864182 8.875598 9.247139 2.674207 3.097226 2.484857 4.185081 4.061953 0.000000 5.125385 4.648855 5.215350 2.114357 3.478326 2.176794 3.931899 1.104601 3.404200 2.668810 6.657034 3.740679 5.339501 7.095782 7.828939 8.030756 8.454227 6.998016 8.542240 8.784589 9.647916 7.847352 9.728769 8.704677 10.236695 3.840922 2.479348 2.530205 4.972024 4.157694 1.792670 0.000000 4.420664 4.602292 6.161067 2.119321 3.470517 3.927417 2.176844 3.407492 1.104703 2.640780 6.958373 2.916205 5.826614 8.113052 7.632978 8.961757 8.545937 8.628467 7.647514 10.152604 9.374098 9.857363 8.566697 10.565339 9.389263 3.846929 4.147093 4.966112 2.527748 2.486523 3.767949 4.220936 0.000000 5.232214 4.181686 5.101337 2.155609 2.805244 3.363647 2.189398 2.758425 1.121582 2.836277 6.453560 3.873618 5.104854 7.584987 7.020051 8.651813 7.685624 7.875232 7.246305 9.815469 8.484068 9.136346 8.092266 10.037962 8.676582 2.676208 4.040995 4.167144 2.492177 3.101096 2.594775 3.758258 1.789863 0.000000 2.924122 6.168320 7.087965 2.170750 4.720436 4.464657 4.130200 3.104686 2.612439 1.113917 8.525844 2.182045 7.149569 9.442067 9.326625 10.432587 10.009183 9.597227 9.640631 11.453003 10.915282 10.694895 10.582073 11.577906 11.187739 4.813259 4.892043 5.245510 4.751564 4.584680 3.097875 3.451838 2.657842 2.566393 0.000000 3.016748 6.197591 7.020852 2.123698 4.823928 4.003106 4.604941 2.530226 3.376198 1.104610 8.460296 2.162687 7.105750 9.118685 9.491473 10.043309 10.172378 9.140713 9.992528 10.899170 11.241313 10.069951 11.082451 10.915218 11.669324 5.089383 4.256335 4.633132 5.504442 4.852030 2.815618 2.272720 3.707180 3.627803 1.783148 0.000000 10.391494 2.330482 3.309681 6.462496 3.832793 4.573285 4.517796 6.054790 6.011567 7.942262 1.103369 8.508547 2.121638 2.152738 2.149212 2.620487 3.450874 3.430097 2.583459 4.015623 4.599159 4.582563 3.993441 4.823229 4.820016 4.309713 4.431265 4.604341 4.514413 4.369536 6.477695 6.712923 6.652524 6.435149 8.446716 8.401815 0.000000 2.432585 6.333237 7.960802 2.730138 5.218660 5.050572 4.124264 4.166539 3.015090 2.206902 8.699047 1.100060 7.607821 9.648728 9.600822 10.354786 10.578868 10.112613 9.672762 11.409138 11.523128 11.186753 10.700649 11.800614 11.585012 5.770699 4.943177 6.078118 4.732828 3.963041 4.765034 4.439288 2.357363 3.734302 2.585909 3.100830 8.293633 0.000000 2.441621 6.495859 7.994215 2.772941 5.424101 4.745943 4.730311 3.811394 3.788787 2.194952 8.770705 1.098695 7.685507 9.463900 9.892390 10.107588 10.848900 9.790975 10.165670 10.992135 11.945584 10.697839 11.331958 11.272461 12.173744 6.087558 4.444472 5.638063 5.614122 4.435058 4.605681 3.629856 3.597659 4.582243 3.104275 2.480402 8.400427 1.807451 0.000000 12.271091 4.544940 5.031981 8.448979 6.000697 6.382103 6.750493 7.919424 8.208211 9.908202 2.710073 10.378985 4.087511 2.179026 3.414496 1.097145 4.323617 3.436404 3.863708 2.174836 5.372333 3.912447 5.011562 3.439858 5.668249 6.512708 6.029164 6.204799 6.843084 6.428131 8.422516 8.365878 8.838363 8.710051 10.538742 10.248847 2.381606 10.228365 10.087353 0.000000 12.511744 4.556271 2.999415 8.375450 5.533365 6.231589 6.715936 7.514191 7.906496 9.750184 2.790870 10.775323 3.219594 2.894370 2.178234 3.972105 1.094561 2.799091 3.436250 4.753465 2.176199 3.828017 3.921188 4.698476 3.443103 5.201947 6.664694 5.702592 6.578965 7.131898 7.384495 8.175653 8.788343 7.804758 9.998017 10.016812 3.828812 10.736136 10.858664 4.530002 0.000000 11.313023 3.982514 2.315031 7.240273 4.753106 4.810954 6.196695 6.116390 7.222933 8.565458 2.821992 9.600331 2.722034 2.178214 3.545275 3.435403 3.368315 1.094963 4.944956 3.921184 4.681285 2.178966 5.921223 3.445258 5.816220 4.644020 5.139020 3.998676 6.488372 6.493813 6.115900 6.498918 8.221969 7.278409 9.009543 8.606430 3.792659 9.779777 9.505253 4.342868 2.543135 0.000000 11.351403 3.701438 4.608375 7.603360 4.996413 6.184544 5.229990 7.481537 6.736098 9.026392 2.741524 9.527725 3.611508 3.980092 2.178146 4.273499 3.437373 5.213201 1.097153 5.638411 3.915907 6.379866 2.178232 6.565927 3.441113 5.239008 6.192955 6.391193 4.719121 5.200443 7.768680 8.330887 7.161664 7.012319 9.326034 9.683608 2.311102 9.085008 9.605869 3.718976 4.342887 5.453802 0.000000 13.889362 6.552474 6.550146 10.141275 7.874113 7.886812 8.818568 9.394175 10.164129 11.541563 4.709922 12.040173 5.907665 3.451267 5.416182 2.175508 5.867129 3.922131 6.110809 1.095887 6.879647 3.437163 7.089683 2.180999 7.436841 8.354439 7.476666 7.462462 9.075434 8.483057 9.896891 9.609815 10.879282 10.670380 12.268597 11.690851 4.696753 12.048371 11.606142 2.499761 5.709882 5.017047 6.148290 0.000000 14.196228 6.404456 5.070920 10.155069 7.315903 8.297734 8.243268 9.461398 9.413433 11.484146 4.756138 12.512676 5.259591 5.136377 3.443776 5.917316 2.174423 5.235705 3.914638 6.674753 1.095882 6.080934 3.437958 6.752128 2.179394 6.825071 8.807454 7.901565 7.806751 8.750771 9.206292 10.253304 10.176266 9.154437 11.557173 11.870258 5.572501 12.339959 12.736935 6.208930 2.501794 5.018039 5.011782 7.448136 0.000000 13.053907 6.175246 4.786281 9.160639 6.970506 6.680227 8.403330 7.934936 9.387992 10.413959 4.772078 11.378818 5.057487 3.445436 5.495533 3.911309 5.197272 2.173947 6.843092 3.436216 6.348669 1.096019 7.756116 2.178154 7.545563 6.995661 6.780771 5.759837 8.811822 8.534650 8.026401 8.038790 10.386721 9.538661 10.984985 10.283717 5.545705 11.672987 11.107260 5.008452 4.298977 2.502029 7.327415 4.345797 6.481779 0.000000 13.193922 5.835049 6.169003 9.537350 6.927646 8.270733 7.094168 9.444529 8.463812 10.885701 4.732249 11.464488 5.515650 5.820708 3.448928 6.124121 3.922491 6.841519 2.177676 7.330827 3.439523 7.941370 1.095873 8.163098 2.180116 6.863259 8.463344 8.420110 6.328617 7.271078 9.526978 10.386143 8.818943 8.499281 10.990967 11.599765 4.665920 10.942199 11.695194 5.643810 5.017050 6.966437 2.505166 7.787367 4.346653 8.790625 0.000000 14.253809 7.201389 6.467678 10.457817 8.276411 8.020594 9.515693 9.411667 10.675666 11.773943 5.479909 12.496084 6.283671 3.943855 6.224766 3.442152 6.220652 3.448008 7.312385 2.182178 7.292168 2.182192 8.244608 1.095789 8.238421 8.559414 7.803475 7.291905 9.902049 9.379822 9.741386 9.479128 11.556756 11.031781 12.474833 11.716984 5.895280 12.701084 12.074738 4.345749 5.627452 4.350548 7.611319 2.516200 7.570273 2.513653 9.141800 0.000000 14.513175 6.914845 6.353923 10.666576 7.898507 9.156827 8.411310 10.301486 9.663730 11.994778 5.480202 12.826778 6.149981 6.264730 3.937781 6.781561 3.445456 6.856755 3.442411 7.761355 2.182408 7.829600 2.180889 8.245537 1.095806 7.534284 9.560224 9.045737 7.713200 8.819130 10.153566 11.220689 10.200363 9.469206 12.010524 12.581755 5.893017 12.441448 13.113796 6.657694 4.347767 6.806677 4.347553 8.343090 2.512957 8.457693 2.514465 9.131285 0.000000 0.3477127 0.0715429 0.0633956 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= 279 279 279 280 281 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16303 LenP2D= 49708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 278 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1477.98259269916 -1478.02744338031 -0.044850681149 -1478.26291480423 -0.235471423920 -1477.40603726303 0.856877541200 -1478.33924827295 -0.933211009919 -1478.41836556199 -0.079117289039 -1478.41967140322 -0.001305841231 -1478.41985280639 -0.000181403175 -1478.41989823544 -0.000045429048 -1478.41990392149 -0.000005686048 -1478.42034480115 -0.000440879662 -1478.42035089429 -0.000006093135 -1478.42034991812 0.000000976164 -1478.42035103738 -0.000001119263 -1478.42035107076 -0.000000033376 -1478.42035107137 -0.000000000607 -1478.42035107160 -0.000000000231 -1478.42035107165 -0.000000000055 -1478.42035107 18 1.473729030512e+03 -7.918152317763e+03 2.739162142613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. 5.91123223e-01 -3.35893481e-01 5.31727775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042166767 0.010613617 -0.012111714 0.019654958 -0.017745377 0.015559092 -0.002695099 0.034260402 -0.017609316 -0.002864587 -0.007206056 -0.000713839 -0.030883243 0.009549876 -0.010362541 -0.008927996 0.002310716 -0.012919838 0.009182022 -0.003118471 0.002911507 0.005813159 -0.012392756 -0.001383958 0.014924615 -0.009879996 0.003186066 -0.001624909 -0.009050038 -0.001585975 0.004024272 -0.002604819 0.010796747 0.018013599 -0.009401818 0.006843034 0.026032380 -0.021222950 0.012140472 -0.011329954 0.041188946 0.010596659 -0.036459581 -0.022677989 0.009396774 0.010553126 -0.013896715 0.009691264 0.011760411 0.002115234 -0.022270686 -0.007359652 -0.012646866 -0.019033630 0.009690038 0.013600103 0.010418122 0.008219623 -0.007534949 0.007172771 0.004755797 -0.001165151 -0.010833179 -0.005625495 -0.004283183 -0.010716587 0.005612321 0.009667303 0.008343231 0.000227379 -0.013157745 -0.004165297 0.010888533 0.007022687 -0.003510239 0.000428152 0.009170663 0.000675608 -0.002414801 -0.007597669 0.001132238 0.005638126 0.005607536 0.002539127 0.000029668 0.002125874 0.006695560 0.000015743 -0.003578608 -0.004923452 -0.001323369 0.014306936 0.004151229 -0.003874784 -0.000611445 -0.004988966 -0.007769289 -0.002131668 -0.000975979 -0.003193052 0.013856154 0.006054048 -0.005605569 0.012311563 0.004529466 -0.000311272 -0.000430719 -0.005340151 -0.000514680 -0.000059349 0.005476869 0.004887662 0.000213958 0.004671625 0.003626727 -0.002944161 -0.002073329 0.002398127 0.004347017 0.005038381 -0.005292191 -0.006862037 0.000085988 -0.003705416 0.006738212 -0.000862374 -0.004413333 -0.000441783 0.005948797 0.003631249 -0.004608529 0.003503808 0.002842127 -0.000911166 -0.006062464 -0.003335195 -0.002638381 -0.005403833 0.003074676 0.004733825 0.003813652 0.000204152 -0.006469147 -0.001681047 0.005561591 0.003528919 -0.001843741 0.042166767 0.010805821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1478.45651279031 -1478.45665450880 -0.000141718493 -1478.45665394077 0.000000568025 -1478.45699405612 -0.000340115351 -1478.45699745301 -0.000003396883 -1478.45699468062 0.000002772388 -1478.45699856181 -0.000003881190 -1478.45699874423 -0.000000182418 -1478.45699874543 -0.000000001206 -1478.45699874575 -0.000000000322 -1478.45699874579 -0.000000000037 -1478.45699875 11 1.471939629525e+03 -7.779946862518e+03 2.671174193031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681623 -18.809132 -18.764781 -14.004654 -10.032693 -9.964355 -9.952777 -9.937194 -9.935231 -9.933932 -9.932297 -9.922280 -9.922236 -9.908193 -9.907885 -9.907716 -9.907138 -9.906888 -9.906577 -9.906535 -9.906496 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0.153480 0.158501 0.162677 0.169512 0.174418 0.178542 0.182186 0.187141 0.191336 0.192308 0.200176 0.201634 0.203891 0.212132 0.215731 0.218304 0.220116 0.224454 0.229257 0.235286 0.245793 0.252611 0.256696 0.264107 0.271879 0.277665 0.279862 0.283715 0.287443 0.294566 0.298231 0.303489 0.307632 0.313758 0.324122 0.328418 0.335223 0.339337 0.341498 0.344116 0.346700 0.349346 0.353531 0.360265 0.360498 0.364162 0.368509 0.370811 0.374809 0.378852 0.387609 0.391360 0.397650 0.400121 0.407922 0.413237 0.414961 0.417441 0.424689 0.430320 0.434412 0.439452 0.446932 0.449782 0.456994 0.462119 0.465672 0.470302 0.479381 0.486381 0.490931 0.496512 0.502912 0.517359 0.531419 0.533351 0.543827 0.580385 0.583665 0.588540 0.597930 0.618233 0.620144 0.623142 0.630521 0.636837 0.641454 0.666939 0.672397 0.676924 0.694339 0.699239 0.708791 0.716021 0.725008 0.734389 0.742547 0.765228 0.799582 0.812241 0.830898 0.841292 0.844744 0.849535 0.859707 0.878457 0.891491 0.897788 0.908396 0.917046 0.919807 0.929008 0.931215 0.938658 0.952064 0.957308 0.968622 0.985598 0.990668 1.008375 1.029300 1.035334 1.041040 1.051366 1.063677 1.070314 1.075981 1.084411 1.091442 1.110276 1.113024 1.133144 1.144037 1.147174 1.154561 1.174063 1.196308 1.199371 1.211683 1.229289 1.232265 1.287568 1.299299 1.330056 1.356390 1.369024 1.388416 1.463284 1.481951 1.505321 1.516447 1.558656 1.729832 1.788273 5.910132 5.912483 5.930067 8.667206 22.275072 22.375725 22.454634 22.469043 22.503638 22.548375 22.557414 22.559305 22.567453 22.569668 22.573544 22.616703 22.642549 22.651433 22.657724 22.676896 22.687708 22.690176 22.715567 22.773203 22.790340 31.526030 41.526018 41.559937 217.541123 137.017166 29.115189 29.116691 22.049241 15.956211 15.959363 15.957735 15.958077 15.958374 15.958491 15.954572 15.954924 15.955725 15.955401 15.955289 15.955678 15.956179 15.954722 15.955969 15.955909 15.956078 15.955952 15.954337 15.956045 15.954271 21.398352 20.480052 20.497290 20.497596 2.479967 2.800894 1.701683 1.473325 1.493778 2.176383 1.743977 1.593283 1.443015 1.603440 1.613773 1.635210 1.968405 1.742015 1.734592 1.451915 1.608889 1.416880 1.478251 1.496830 1.529621 1.226960 1.521376 0.987092 1.267516 1.221363 1.375232 1.080266 1.457812 1.359664 1.142118 1.561784 1.321657 1.493018 1.400166 1.357348 1.306003 1.394553 1.201843 1.244300 1.322726 1.349774 1.338829 1.530191 1.525372 1.718184 1.128997 1.344256 1.069205 1.138030 1.465445 1.480131 1.546447 1.405053 1.460973 1.536984 1.574585 2.215464 2.336068 2.291321 1.878411 1.149350 1.175066 1.666677 1.266758 1.698440 2.031697 1.452231 1.446966 1.401825 1.972268 2.213033 2.012666 1.215108 1.282582 1.429863 1.314233 1.536504 1.437047 1.148773 1.168082 1.570780 1.398395 1.315493 1.273327 1.385711 1.424255 1.221404 1.297897 1.256802 1.186660 1.219778 1.279211 1.324418 1.305996 1.286122 1.414323 1.434182 1.349579 1.505097 1.435619 1.528233 1.464863 1.311001 1.451323 1.288324 1.173859 1.103173 1.232417 1.238810 1.224299 1.283296 1.286479 1.551881 1.393261 1.321889 1.376313 1.591825 1.449586 1.465745 1.489937 1.400173 1.714211 1.443140 1.545934 1.566135 1.582772 1.696285 1.518188 1.647205 1.521957 1.596493 1.771147 1.680084 1.691176 1.863728 1.861336 1.584873 1.771042 1.740853 1.875224 1.820826 1.898968 1.576035 1.802119 1.744080 1.858943 1.885465 2.058881 2.135054 2.059060 1.880847 1.805124 1.820496 2.304188 1.996259 2.219450 2.059536 2.269995 2.186128 2.105316 2.296767 2.134767 1.962400 2.035900 2.129578 2.338279 2.116673 2.269365 2.170053 1.796299 2.142746 2.193693 2.627849 1.996128 2.533440 2.714959 2.586115 2.657628 2.129609 2.147212 2.296682 2.115404 2.112916 2.193123 2.794474 2.365703 3.012397 2.598570 2.651793 2.498758 2.460527 2.680837 2.502396 2.814169 2.752140 2.679754 2.644164 2.878343 2.741377 2.844132 2.714984 2.770884 2.912893 2.918257 2.934291 2.902093 2.957416 2.920579 2.873136 2.986473 2.986240 2.974392 3.115359 3.037006 3.007509 3.053489 2.788645 2.618339 2.865130 2.873507 2.913552 2.850198 2.747960 2.712294 2.750300 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0.91180 0.99952 1.22462 1.18499 0.19499 0.44394 0.37048 1.13252 0.85916 0.97307 0.86355 1.28641 1.04226 1.05246 0.43690 0.37392 0.22649 1.15935 0.83096 0.82516 0.74721 0.89299 1.07505 1.05335 0.05173 0.22567 0.22215 1.17447 0.81403 0.74593 0.55472 0.72051 0.90346 0.91184 -0.01045 0.08759 0.06757 1.17426 0.81416 0.72511 0.63062 0.86636 0.88320 0.92777 0.06562 0.13605 0.19801 1.17425 0.81416 0.72400 0.64039 0.86794 0.92453 0.88477 0.07365 0.20145 0.13970 1.17434 0.81421 0.73076 0.64444 0.87482 0.91658 0.83408 0.11732 0.18610 0.11202 1.17434 0.81421 0.73079 0.63629 0.87072 0.84088 0.91624 0.09474 0.11627 0.19886 1.17434 0.81423 0.73631 0.60456 0.78794 0.94828 0.89782 0.02638 0.19728 0.09718 1.17422 0.81386 0.71262 0.78630 0.86221 0.87431 0.92976 0.09367 0.07729 0.21046 1.17453 0.81402 0.74008 0.76638 0.67932 0.95611 0.93132 0.08816 0.26973 0.16445 1.17466 0.81381 0.80335 0.28579 0.84941 0.74235 0.83371 0.04370 0.14801 0.05065 1.17441 0.81393 0.75321 0.41268 0.79902 0.85805 0.91727 0.13000 -0.06403 -0.25954 1.17442 0.81390 0.75438 0.39998 0.82540 0.83036 0.91653 0.01615 0.01008 -0.22939 1.17439 0.81403 0.75230 0.55202 0.79549 0.88457 0.93155 0.20564 0.09464 0.21105 1.17438 0.81399 0.75315 0.55777 0.83297 0.85242 0.92798 0.11850 0.13239 0.18877 1.17437 0.81401 0.75128 0.56734 0.79850 0.90149 0.91802 0.22222 0.12584 0.11831 1.17439 0.81405 0.75238 0.54816 0.84756 0.84992 0.91471 0.19049 0.16357 0.17469 1.17442 0.81414 0.75527 0.52642 0.79238 0.89135 0.92020 0.21963 0.11997 0.01533 1.17442 0.81413 0.75574 0.52399 0.84025 0.84299 0.92023 0.16257 0.10774 0.08528 1.17441 0.81411 0.75423 0.53270 0.78652 0.88125 0.93595 0.18739 0.02687 0.14869 1.17442 0.81415 0.75503 0.52491 0.83421 0.84685 0.92347 0.11022 0.13716 0.10707 1.17442 0.81416 0.75514 0.53758 0.79286 0.89840 0.91140 0.21249 0.15008 -0.00352 1.17442 0.81417 0.75541 0.53681 0.84516 0.85535 0.90112 0.18621 0.18752 -0.01291 0.51201 0.25262 0.50969 0.27210 0.51126 0.25713 0.51169 0.27609 0.50996 0.26729 0.51042 0.30144 0.51648 0.25987 0.51774 0.26464 0.51029 0.29747 0.51109 0.27056 0.51401 0.25865 0.51184 0.24543 0.51277 0.22392 0.51029 0.21704 0.51640 0.25500 0.51523 0.23349 0.51139 0.20742 0.51622 0.25273 0.51610 0.25865 0.51589 0.25863 0.51624 0.25797 0.51618 0.25819 0.51592 0.25551 0.51588 0.25562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.082737 -0.273798 -0.246740 -0.083613 0.030319 -0.421146 -0.444843 -0.404669 -0.393335 -0.284311 -0.534697 -0.584096 0.254550 0.465006 0.488182 -0.415687 -0.352324 -0.391397 -0.429922 -0.229114 -0.227336 -0.242123 -0.227486 -0.243009 -0.243255 0.235371 0.218208 0.231616 0.212226 0.222748 0.188137 0.223655 0.217622 0.192233 0.218356 0.227343 0.242724 0.263319 0.272671 0.228606 0.251275 0.281187 0.231049 0.225252 0.225487 0.225789 0.225639 0.228566 0.228503 0.00000 7.08792982e-01 -2.96883946e-02 2.63379578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8016 -0.0755 0.6694 1.9234 -184.1627 -146.6874 -147.6255 2.1021 6.2897 3.9720 -24.6708 12.8045 11.8664 2.1021 6.2897 3.9720 621.6677 -19.5604 -7.8209 119.9347 -23.1660 -63.6767 94.1501 -8.0274 -2.8947 6.8075 -21374.0218 -3202.0242 -1224.4558 1570.7762 1050.6096 805.7578 -423.7201 555.3175 -410.8370 -3158.2703 -3001.8568 -697.8989 -182.8223 189.4996 300.4055 0 -1478.4569987 9.174E-9 2.475E-5 -18.3421521,9.5198067,8.8223454,1.5628568,4.6762371,2.9530603 C01 [X(C21H24Cl1N1O2)] 0.708793 -0.0296884 0.2633796 @ -0.000040885 0.000005372 -0.000003499 -0.000050258 -0.000001143 0.000055790 0.000041696 -0.000029964 0.000053439 0.000005057 0.000054546 0.000008843 -0.000015058 -0.000049220 -0.000027487 -0.000013087 0.000031647 0.000017129 0.000010908 0.000006333 0.000008302 0.000004208 -0.000005582 -0.000002271 -0.000019765 -0.000010103 -0.000019137 -0.000021373 -0.000012929 -0.000011962 0.000050389 0.000124873 0.000048844 0.000052459 -0.000009911 -0.000001094 0.000040840 0.000005288 -0.000113824 -0.000002286 -0.000072610 -0.000074602 -0.000055353 -0.000065679 -0.000041290 -0.000000976 0.000020499 0.000015243 -0.000008219 -0.000000191 0.000011390 -0.000011635 0.000035736 0.000050006 0.000005774 0.000020459 0.000014359 0.000002386 -0.000011542 0.000012440 0.000002933 -0.000000760 -0.000001688 0.000009865 -0.000025807 0.000008292 -0.000005510 0.000001791 0.000003528 -0.000005268 0.000013470 -0.000017211 0.000001536 0.000002019 -0.000001889 -0.000000620 0.000007926 -0.000000839 0.000006914 -0.000003362 0.000003565 -0.000009718 0.000000955 -0.000001237 0.000000650 -0.000000339 -0.000000219 -0.000008863 0.000005406 0.000002074 0.000002756 -0.000009425 0.000001425 0.000004797 -0.000003328 0.000005752 -0.000000171 0.000001491 -0.000004058 0.000005609 -0.000010057 0.000008382 0.000008697 -0.000020385 0.000013581 -0.000006198 0.000011465 -0.000009615 0.000002608 -0.000017536 -0.000000093 -0.000004198 0.000000016 -0.000002201 -0.000001417 0.000001353 0.000000529 0.000003094 0.000002395 -0.000000023 0.000011134 -0.000003169 -0.000001986 0.000003144 -0.000002814 -0.000004805 0.000003336 0.000001303 -0.000000415 -0.000001108 0.000002780 0.000000011 -0.000002519 0.000001307 0.000000784 0.000004917 0.000003854 -0.000000286 0.000001355 0.000001573 -0.000002310 -0.000001278 -0.000000172 0.000001862 -0.000001302 0.000002171 -0.000001526 333.6831999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131307 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.6831999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26232.inp" -scrdir="/scratch/" chk=000131307-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131307 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000062 0.077493 0.024661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.160850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.3759897810 306 708 306 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.302559 0.000000 9.584298 2.331933 0.000000 4.145205 4.251850 5.457184 0.000000 7.022268 1.502536 2.776932 2.910852 0.000000 6.521986 2.487088 3.325408 2.488593 1.537852 0.000000 6.205712 2.434970 4.189252 2.494487 1.532409 2.535867 0.000000 5.243167 3.845526 4.522919 1.483539 2.520882 1.544122 2.940995 0.000000 4.853947 3.809022 5.169286 1.483615 2.511784 2.931001 1.544065 2.459074 0.000000 2.816389 5.726186 6.797590 1.480965 4.347784 3.837323 3.828824 2.496308 2.478112 0.000000 10.677216 2.401338 2.493526 6.609723 3.806922 4.517370 4.781841 5.997777 6.190820 8.081466 0.000000 1.897088 6.464082 7.889153 2.449467 5.256405 4.791461 4.434767 3.698139 3.233778 1.535160 8.826317 0.000000 9.450943 1.395118 1.253558 5.320233 2.469008 3.216169 3.690748 4.614661 4.943972 6.761269 1.533675 7.653383 0.000000 11.495267 3.530129 3.140516 7.449456 4.821830 5.120545 5.958251 6.638417 7.282566 8.894932 1.537718 9.651387 2.557414 0.000000 11.638103 3.406812 3.120196 7.584139 4.690457 5.680009 5.517946 7.053135 6.924944 9.031070 1.542705 9.822543 2.505483 2.570744 0.000000 12.271381 4.491891 4.526213 8.355132 5.869482 6.104971 6.836616 7.645390 8.221941 9.802883 2.534719 10.399994 3.787653 1.418879 3.379702 0.000000 12.491478 4.398993 3.321719 8.388632 5.486154 6.400870 6.475318 7.699875 7.757954 9.790535 2.583531 10.729588 3.230772 3.105160 1.416975 4.027281 0.000000 11.747437 4.183025 3.043637 7.695117 5.190007 5.237855 6.537615 6.654957 7.687534 9.068330 2.601141 9.975631 3.020254 1.418252 3.449676 2.441744 3.469688 0.000000 11.854860 3.924633 4.235517 7.967472 5.191286 6.378231 5.654978 7.685177 7.112671 9.395266 2.555125 10.046862 3.458482 3.721088 1.416833 4.197323 2.443255 4.788388 0.000000 13.212158 5.724936 5.516382 9.360449 7.011052 7.030582 8.059074 8.538939 9.377043 10.767275 3.848133 11.368698 4.963062 2.462136 4.625910 1.411749 5.009286 2.826265 5.501327 0.000000 13.468973 5.547750 4.524564 9.432533 6.558897 7.609902 7.403606 8.828419 8.654808 10.799366 3.878362 11.744978 4.494247 4.450098 2.453496 5.203172 1.411976 4.805563 2.818763 6.122498 0.000000 12.723700 5.483095 4.380216 8.773080 6.450119 6.288319 7.804641 7.661162 8.909720 10.099839 3.889701 10.978430 4.402692 2.456576 4.676940 2.815309 4.573667 1.413614 5.964802 2.441376 5.790171 0.000000 12.884113 5.183893 5.236694 9.063756 6.318495 7.594685 6.701923 8.819409 8.085332 10.445996 3.863574 11.128146 4.665009 4.902797 2.458838 5.338007 2.826631 5.832450 1.413540 6.532777 2.444178 6.943947 0.000000 13.428808 6.147856 5.461940 9.554528 7.267230 7.115460 8.493468 8.550085 9.691653 10.908082 4.384260 11.642191 5.216637 2.848067 5.166688 2.447982 5.244115 2.454740 6.271821 1.414224 6.385779 1.413145 7.255223 0.000000 13.658348 5.883343 5.359831 9.745734 6.929431 8.146379 7.509814 9.343332 8.809161 11.107952 4.384411 11.934825 5.091607 5.201647 2.841979 5.767750 2.452670 5.842871 2.448155 6.806894 1.414852 6.872619 1.413313 7.307798 0.000000 7.407039 2.118565 2.426734 3.376409 1.107652 2.180102 2.194031 2.833593 2.838885 4.660891 4.037811 5.773987 2.567268 5.082935 4.658327 6.287316 5.208101 5.274929 5.231987 7.417325 6.175700 6.578992 6.200260 7.548016 6.623917 0.000000 6.518262 2.671387 3.963126 2.756554 2.166267 1.105451 2.802536 2.173888 3.335732 4.079152 4.591355 4.714365 3.561518 5.079696 5.906445 5.843609 6.785263 5.349891 6.531972 6.724747 8.046423 6.295848 7.837550 6.930520 8.517273 3.083492 0.000000 7.366870 2.784080 2.835240 3.442268 2.181951 1.104408 3.493661 2.183127 3.922985 4.662214 4.323791 5.723174 3.018017 4.671700 5.514385 5.746472 6.048254 4.518251 6.426794 6.539218 7.312046 5.486769 7.631907 6.430489 8.024512 2.475815 1.796344 0.000000 6.881528 2.708548 4.377037 3.448411 2.178064 3.495632 1.105241 3.933273 2.185474 4.648186 4.789565 5.206672 3.839287 6.142904 5.229871 7.018752 6.185955 6.827847 5.145416 8.327735 6.944188 8.165845 6.039939 8.841706 6.885500 2.498539 3.817702 4.334582 0.000000 6.197656 2.621195 4.734216 2.770220 2.165409 2.810577 1.105085 3.353620 2.177346 4.078303 4.858053 4.346147 4.008081 5.947880 5.742052 6.626483 6.854653 6.665593 5.798365 7.825669 7.841138 7.855992 6.940377 8.381514 7.884909 3.095394 2.624418 3.822628 1.791386 0.000000 5.618620 4.218096 4.407390 2.162543 2.817154 2.187658 3.380117 1.120973 2.768953 2.859579 6.258285 4.293997 4.769313 6.933011 7.153342 8.074091 7.623650 6.811125 7.838679 8.971386 8.670579 7.850901 8.864183 8.875598 9.247139 2.674208 3.097225 2.484857 4.185082 4.061953 0.000000 5.125385 4.648856 5.215350 2.114357 3.478326 2.176794 3.931899 1.104602 3.404201 2.668810 6.657034 3.740680 5.339502 7.095783 7.828939 8.030757 8.454227 6.998016 8.542240 8.784589 9.647916 7.847352 9.728769 8.704677 10.236696 3.840922 2.479348 2.530205 4.972024 4.157694 1.792670 0.000000 4.420665 4.602291 6.161066 2.119321 3.470517 3.927417 2.176844 3.407492 1.104702 2.640779 6.958373 2.916205 5.826614 8.113053 7.632978 8.961757 8.545937 8.628467 7.647513 10.152604 9.374098 9.857363 8.566697 10.565339 9.389263 3.846929 4.147093 4.966112 2.527748 2.486523 3.767949 4.220935 0.000000 5.232214 4.181687 5.101337 2.155609 2.805244 3.363648 2.189398 2.758425 1.121582 2.836277 6.453561 3.873619 5.104855 7.584988 7.020051 8.651813 7.685625 7.875233 7.246305 9.815470 8.484069 9.136346 8.092267 10.037963 8.676583 2.676208 4.040995 4.167144 2.492177 3.101096 2.594776 3.758259 1.789862 0.000000 2.924123 6.168319 7.087965 2.170749 4.720436 4.464656 4.130200 3.104685 2.612439 1.113917 8.525844 2.182046 7.149569 9.442066 9.326624 10.432587 10.009182 9.597226 9.640631 11.453003 10.915282 10.694894 10.582072 11.577905 11.187739 4.813258 4.892042 5.245509 4.751564 4.584679 3.097874 3.451837 2.657842 2.566393 0.000000 3.016749 6.197591 7.020852 2.123699 4.823928 4.003107 4.604942 2.530227 3.376198 1.104611 8.460296 2.162688 7.105750 9.118686 9.491473 10.043310 10.172379 9.140713 9.992528 10.899171 11.241314 10.069951 11.082452 10.915218 11.669325 5.089384 4.256335 4.633133 5.504442 4.852031 2.815618 2.272719 3.707180 3.627804 1.783149 0.000000 10.391495 2.330483 3.309681 6.462496 3.832793 4.573286 4.517796 6.054789 6.011568 7.942262 1.103369 8.508548 2.121638 2.152738 2.149212 2.620486 3.450874 3.430097 2.583458 4.015623 4.599160 4.582562 3.993442 4.823229 4.820016 4.309713 4.431266 4.604340 4.514413 4.369536 6.477695 6.712923 6.652524 6.435149 8.446716 8.401816 0.000000 2.432585 6.333237 7.960801 2.730137 5.218660 5.050572 4.124263 4.166539 3.015089 2.206902 8.699047 1.100060 7.607821 9.648728 9.600821 10.354785 10.578868 10.112612 9.672761 11.409138 11.523128 11.186752 10.700649 11.800614 11.585012 5.770698 4.943176 6.078118 4.732827 3.963041 4.765034 4.439287 2.357363 3.734302 2.585909 3.100830 8.293633 0.000000 2.441621 6.495859 7.994215 2.772941 5.424101 4.745943 4.730312 3.811395 3.788787 2.194952 8.770706 1.098695 7.685507 9.463900 9.892390 10.107588 10.848901 9.790975 10.165670 10.992136 11.945584 10.697839 11.331959 11.272462 12.173744 6.087559 4.444472 5.638063 5.614123 4.435058 4.605682 3.629857 3.597659 4.582243 3.104276 2.480402 8.400427 1.807450 0.000000 12.271091 4.544941 5.031980 8.448979 6.000697 6.382102 6.750493 7.919424 8.208211 9.908202 2.710072 10.378985 4.087510 2.179026 3.414497 1.097144 4.323618 3.436405 3.863708 2.174836 5.372334 3.912447 5.011563 3.439859 5.668250 6.512708 6.029164 6.204799 6.843084 6.428131 8.422516 8.365878 8.838363 8.710051 10.538741 10.248847 2.381606 10.228364 10.087353 0.000000 12.511745 4.556271 2.999415 8.375450 5.533365 6.231589 6.715936 7.514190 7.906496 9.750184 2.790870 10.775324 3.219593 2.894370 2.178234 3.972105 1.094560 2.799092 3.436250 4.753465 2.176199 3.828017 3.921187 4.698477 3.443103 5.201947 6.664694 5.702592 6.578966 7.131898 7.384495 8.175653 8.788343 7.804759 9.998017 10.016812 3.828812 10.736136 10.858665 4.530002 0.000000 11.313023 3.982514 2.315031 7.240274 4.753106 4.810955 6.196695 6.116389 7.222934 8.565459 2.821992 9.600332 2.722034 2.178214 3.545275 3.435403 3.368315 1.094963 4.944955 3.921184 4.681285 2.178966 5.921223 3.445258 5.816221 4.644021 5.139020 3.998676 6.488372 6.493813 6.115900 6.498918 8.221969 7.278410 9.009543 8.606430 3.792659 9.779776 9.505253 4.342867 2.543135 0.000000 11.351404 3.701438 4.608375 7.603360 4.996413 6.184544 5.229990 7.481536 6.736098 9.026393 2.741524 9.527726 3.611508 3.980093 2.178146 4.273499 3.437373 5.213202 1.097153 5.638411 3.915907 6.379866 2.178232 6.565928 3.441113 5.239008 6.192956 6.391193 4.719121 5.200443 7.768680 8.330888 7.161665 7.012320 9.326034 9.683609 2.311103 9.085008 9.605869 3.718977 4.342887 5.453802 0.000000 13.889362 6.552474 6.550146 10.141275 7.874113 7.886812 8.818568 9.394175 10.164129 11.541564 4.709922 12.040173 5.907664 3.451267 5.416183 2.175508 5.867129 3.922131 6.110809 1.095887 6.879647 3.437163 7.089684 2.180999 7.436842 8.354439 7.476666 7.462461 9.075434 8.483057 9.896890 9.609815 10.879282 10.670380 12.268597 11.690851 4.696753 12.048371 11.606142 2.499761 5.709882 5.017046 6.148291 0.000000 14.196229 6.404457 5.070921 10.155069 7.315903 8.297735 8.243268 9.461397 9.413433 11.484147 4.756138 12.512677 5.259591 5.136377 3.443776 5.917316 2.174424 5.235706 3.914639 6.674753 1.095882 6.080934 3.437958 6.752129 2.179394 6.825071 8.807455 7.901565 7.806751 8.750771 9.206292 10.253304 10.176266 9.154437 11.557173 11.870258 5.572501 12.339959 12.736936 6.208931 2.501794 5.018039 5.011783 7.448136 0.000000 13.053907 6.175246 4.786281 9.160640 6.970506 6.680227 8.403330 7.934936 9.387992 10.413959 4.772077 11.378818 5.057487 3.445436 5.495533 3.911310 5.197272 2.173947 6.843092 3.436215 6.348669 1.096019 7.756117 2.178153 7.545564 6.995661 6.780771 5.759837 8.811823 8.534650 8.026401 8.038790 10.386721 9.538662 10.984984 10.283717 5.545705 11.672986 11.107261 5.008452 4.298978 2.502029 7.327416 4.345796 6.481780 0.000000 13.193923 5.835049 6.169003 9.537350 6.927647 8.270734 7.094168 9.444529 8.463812 10.885702 4.732249 11.464489 5.515650 5.820708 3.448929 6.124121 3.922491 6.841520 2.177676 7.330827 3.439523 7.941370 1.095873 8.163098 2.180116 6.863259 8.463344 8.420110 6.328617 7.271079 9.526978 10.386143 8.818943 8.499281 10.990967 11.599766 4.665920 10.942199 11.695194 5.643810 5.017050 6.966437 2.505166 7.787367 4.346653 8.790626 0.000000 14.253809 7.201389 6.467678 10.457817 8.276411 8.020594 9.515692 9.411666 10.675666 11.773943 5.479908 12.496084 6.283670 3.943854 6.224766 3.442152 6.220652 3.448007 7.312384 2.182178 7.292168 2.182192 8.244608 1.095788 8.238421 8.559414 7.803475 7.291904 9.902049 9.379822 9.741385 9.479128 11.556756 11.031781 12.474832 11.716984 5.895280 12.701084 12.074738 4.345749 5.627452 4.350547 7.611319 2.516199 7.570273 2.513653 9.141800 0.000000 14.513176 6.914845 6.353923 10.666576 7.898507 9.156827 8.411310 10.301486 9.663730 11.994778 5.480202 12.826779 6.149981 6.264730 3.937781 6.781561 3.445456 6.856756 3.442411 7.761355 2.182408 7.829601 2.180889 8.245538 1.095806 7.534284 9.560224 9.045737 7.713200 8.819130 10.153566 11.220689 10.200363 9.469206 12.010524 12.581756 5.893017 12.441447 13.113797 6.657695 4.347768 6.806678 4.347553 8.343091 2.512957 8.457694 2.514465 9.131286 0.000000 C21H24ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,6,7,12,8,9,10,14,15,5,11,13,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,21.3,24.1/rA:49ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s4s6;s4s7;s4;;s1s10;s2s3s11;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3477127 0.0715429 0.0633956 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= 20503 NPrTT= 102974 LenC2= 16303 LenP2D= 49708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 278 278 278 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1478.05447295669 -1478.04738261245 0.007090344246 -1478.27844973211 -0.231067119661 -1477.57861490111 0.699834830992 -1478.39464636698 -0.816031465863 -1478.45314166959 -0.058495302615 -1478.45674239057 -0.003600720979 -1478.45683575421 -0.000093363641 -1478.45685912961 -0.000023375394 -1478.45691458611 -0.000055456505 -1478.45691774442 -0.000003158310 -1478.45691492438 0.000002820038 -1478.45692013154 -0.000005207154 -1478.45692035990 -0.000000228357 -1478.45692036235 -0.000000002456 -1478.45692036273 -0.000000000382 -1478.45692036273 0.000000000002 -1478.45692036275 -0.000000000022 -1478.45692036 18 1.471940071464e+03 -7.779947021631e+03 2.671174040023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.58D+02 9.11D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.39D+02 3.34D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.46D-01 5.30D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.52D-04 7.47D-04. 92 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.33D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.18D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.11D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 690 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.369 -3.138 246.941 6.788 -13.048 203.491 395.724 -12.040 418.048 22.289 -41.804 440.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8345.700S 2017-07-16T16:44:45.000+02:00 -100.68161 -18.80913 -18.76480 -14.00464 -10.03270 -9.96435 -9.95277 -9.93719 -9.93522 -9.93392 -9.93230 -9.92227 -9.92224 -9.90819 -9.90788 -9.90773 -9.90713 -9.90690 -9.90659 -9.90653 -9.90648 -9.90619 -9.90363 -9.90330 -9.90161 -9.16026 -6.98580 -6.97255 -6.97233 -1.01068 -0.93425 -0.85841 -0.78974 -0.77395 -0.76652 -0.74236 -0.72477 -0.69739 -0.67660 -0.67470 -0.67272 -0.66745 -0.63782 -0.59591 -0.58042 -0.55527 -0.55293 -0.54414 -0.54048 -0.53231 -0.51097 -0.50533 -0.46839 -0.46128 -0.45651 -0.44468 -0.44155 -0.42224 -0.41894 -0.41213 -0.40849 -0.40640 -0.39923 -0.39680 -0.39424 -0.38576 -0.38026 -0.37573 -0.37199 -0.37015 -0.35861 -0.35494 -0.34960 -0.34533 -0.33842 -0.32644 -0.32219 -0.31945 -0.31888 -0.31440 -0.30447 -0.30183 -0.30081 -0.29929 -0.29377 -0.29103 -0.25736 -0.24981 -0.24782 -0.23937 -0.22806 -0.22618 -0.22066 -0.21587 -0.17990 -0.05933 -0.04489 -0.03902 -0.03614 -0.02391 -0.02321 0.04257 0.07863 0.07920 0.08593 0.08962 0.09352 0.09493 0.09647 0.09805 0.10072 0.11623 0.11934 0.12107 0.12614 0.12849 0.13080 0.13230 0.13409 0.13793 0.13862 0.14523 0.15096 0.15349 0.15850 0.16268 0.16947 0.17441 0.17855 0.18219 0.18714 0.19134 0.19231 0.20018 0.20163 0.20390 0.21214 0.21572 0.21831 0.22010 0.22446 0.22922 0.23525 0.24576 0.25259 0.25670 0.26406 0.27192 0.27759 0.27985 0.28369 0.28743 0.29454 0.29823 0.30346 0.30761 0.31374 0.32414 0.32844 0.33523 0.33932 0.34151 0.34412 0.34672 0.34933 0.35354 0.36025 0.36052 0.36415 0.36852 0.37080 0.37483 0.37882 0.38757 0.39137 0.39761 0.40013 0.40793 0.41320 0.41491 0.41738 0.42467 0.43035 0.43441 0.43945 0.44697 0.44977 0.45699 0.46212 0.46568 0.47028 0.47936 0.48639 0.49096 0.49653 0.50290 0.51738 0.53144 0.53340 0.54384 0.58038 0.58365 0.58855 0.59795 0.61824 0.62014 0.62315 0.63048 0.63685 0.64149 0.66691 0.67237 0.67689 0.69436 0.69925 0.70882 0.71601 0.72505 0.73442 0.74253 0.76525 0.79954 0.81223 0.83093 0.84129 0.84472 0.84946 0.85970 0.87844 0.89147 0.89778 0.90838 0.91705 0.91980 0.92901 0.93119 0.93865 0.95205 0.95730 0.96862 0.98561 0.99065 1.00837 1.02931 1.03532 1.04107 1.05138 1.06368 1.07032 1.07594 1.08441 1.09144 1.11028 1.11303 1.13313 1.14401 1.14714 1.15454 1.17406 1.19631 1.19938 1.21168 1.22927 1.23226 1.28753 1.29927 1.33007 1.35640 1.36895 1.38842 1.46327 1.48193 1.50526 1.51646 1.55867 1.72983 1.78824 5.91012 5.91249 5.93008 8.66722 22.27507 22.37572 22.45464 22.46904 22.50364 22.54837 22.55741 22.55930 22.56746 22.56967 22.57355 22.61670 22.64255 22.65144 22.65773 22.67691 22.68770 22.69018 22.71557 22.77320 22.79034 31.52604 41.52601 41.55993 217.54113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.082764 -0.273752 -0.246598 -0.083660 0.030345 -0.421153 -0.444568 -0.404365 -0.393463 -0.284243 -0.534751 -0.584123 0.254422 0.465048 0.488147 -0.415717 -0.352342 -0.391675 -0.429925 -0.229105 -0.227279 -0.242078 -0.227522 -0.243024 -0.243306 0.235391 0.218152 0.231659 0.212184 0.222613 0.188019 0.223602 0.217666 0.192187 0.218330 0.227331 0.242689 0.263333 0.272684 0.228653 0.251308 0.281342 0.231038 0.225252 0.225480 0.225793 0.225644 0.228576 0.228528 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C -0.082764 -0.273752 -0.246598 -0.083660 0.265736 0.028658 -0.009770 0.007256 0.016390 0.161419 -0.292062 -0.048107 0.254422 0.465048 0.488147 -0.187065 -0.101034 -0.110332 -0.198887 -0.003854 -0.001799 -0.016285 -0.001878 -0.014448 -0.014779 0.00000 -6.82839985e-01 -1.73792451e-01 2.76431167e-01 2.84368794e+02 -3.13809383e+00 2.46940603e+02 6.78781563e+00 -1.30484093e+01 2.03491105e+02 -1.5388 0.0008 0.0013 0.0016 2.0403 3.8118 7.9777 13.7447 22.8721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5571 13.7205 22.7951 31.0586 38.7862 43.3620 55.4243 71.6612 75.1050 89.1703 114.4405 140.5696 160.0531 192.1579 210.7550 228.8116 239.0909 258.0164 276.1265 280.1212 313.6828 320.6145 359.1099 376.0883 402.1555 404.8034 438.6947 452.0706 476.2639 479.7864 511.5491 547.5199 591.7812 614.9755 615.4677 640.1967 659.9504 694.5300 703.8579 708.7245 721.9840 754.2251 758.4322 776.8781 778.9352 817.9421 819.1270 847.1235 851.5149 858.0882 859.8144 891.8946 922.5460 929.5351 933.1114 958.3028 972.1839 978.4811 984.3436 990.0696 991.1236 994.0076 1000.8501 1002.5623 1017.2884 1026.7728 1028.8613 1030.3954 1068.4972 1079.4889 1089.1456 1097.6369 1099.4141 1110.5592 1130.6903 1145.6345 1149.8602 1171.7645 1172.7466 1178.8864 1188.9899 1194.5561 1195.4978 1208.8392 1244.3963 1249.1731 1256.7896 1261.9266 1276.9842 1293.0949 1297.6218 1309.3365 1311.0894 1334.7595 1336.5622 1341.7750 1348.0064 1357.3516 1366.8155 1381.7565 1385.8946 1388.6605 1440.5676 1442.7172 1452.6974 1453.5196 1466.0582 1467.6290 1476.6458 1479.3312 1482.1697 1482.4339 1591.2861 1594.4654 1607.3260 1612.2931 1629.0291 2841.2805 2851.1794 2925.8203 3007.2453 3008.4006 3014.1427 3039.1252 3044.0726 3046.5572 3053.7327 3066.4113 3075.0163 3081.4599 3116.9914 3117.5642 3126.3202 3127.8119 3139.4665 3140.5457 3151.5594 3153.8831 3154.3259 3163.8035 3166.4652 5.4002 4.3844 5.3296 4.0934 4.0593 5.7284 4.8175 4.3891 5.4640 2.6387 4.9914 5.8422 6.2349 4.7212 4.6171 1.9258 4.2074 5.0911 3.3813 4.3151 5.1274 5.0491 2.5650 3.0338 2.7906 2.8756 5.1619 2.3511 3.1288 3.4238 3.6841 6.2698 2.9551 6.3803 6.3589 4.4694 5.5532 4.1460 2.0023 1.8778 4.5235 1.9696 2.7017 2.0137 1.4310 1.4763 3.2109 1.2664 2.6207 2.2942 1.6668 3.2216 1.8435 1.7258 1.5422 3.5480 1.3953 1.4716 1.3854 5.7050 5.8220 1.3441 2.6183 1.3562 1.3926 2.2567 2.4966 2.2537 3.4559 1.6522 1.6015 2.9164 2.2011 2.4341 1.5623 1.9524 1.4804 1.1025 1.0800 2.5558 1.1556 1.9587 1.2212 1.5135 1.2496 1.4863 1.3403 1.3256 1.3752 1.3092 1.5542 1.3140 1.3199 1.2795 1.2820 1.3263 1.5355 1.4873 1.4566 6.9977 6.4344 1.3937 2.2005 2.1081 1.0918 1.0955 1.0955 1.0801 1.0850 2.2184 1.2873 1.7077 6.1203 6.0736 6.0282 5.9714 9.1742 1.0717 1.0706 1.0692 1.0719 1.0613 1.0723 1.0869 1.0887 1.0843 1.0910 1.0579 1.1036 1.1038 1.0866 1.0864 1.0870 1.0870 1.0925 1.0925 1.0952 1.1117 1.0955 1.1013 1.1004 0.0001 0.0005 0.0016 0.0023 0.0036 0.0063 0.0087 0.0133 0.0182 0.0124 0.0385 0.0680 0.0941 0.1027 0.1208 0.0594 0.1417 0.1997 0.1519 0.1995 0.2973 0.3058 0.1949 0.2528 0.2659 0.2776 0.5853 0.2831 0.4181 0.4644 0.5680 1.1074 0.6097 1.4217 1.4192 1.0793 1.4250 1.1783 0.5844 0.5557 1.3893 0.6601 0.9156 0.7160 0.5116 0.5819 1.2694 0.5354 1.1196 0.9953 0.7260 1.5099 0.9244 0.8786 0.7912 1.9197 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