Gaussian 09 GINC-KIMIK2069 CBGUSER 000035911 EM64L-G09RevD.01 5-May-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 276.2047999999998 0 1 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27675.inp" -scrdir="/scratch/" chk=000035911.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 000035911 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 5 13 13 6 8 10 13 15 41 6 7 23 24 25 9 26 27 9 28 29 30 31 11 32 33 12 34 35 14 36 37 38 39 40 16 17 18 20 19 21 22 42 22 43 44 45 46 47 48 49 50 1.4237 1.3733 1.2251 1.4684 1.4699 1.4627 1.3813 1.4136 1.0169 1.5314 1.5264 1.0989 1.0978 1.0989 1.5233 1.0981 1.0948 1.53 1.0925 1.0978 1.0976 1.096 1.5277 1.0974 1.0977 1.5291 1.0972 1.0935 1.5204 1.0963 1.0964 1.0946 1.0946 1.0945 1.3877 1.3878 1.395 1.4944 1.395 1.4945 1.3949 1.0869 1.3948 1.0868 1.095 1.0956 1.0952 1.0955 1.0951 1.095 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 5 6 6 8 13 13 15 1 1 1 6 6 7 3 3 3 5 5 24 5 5 5 9 9 26 3 3 3 9 9 28 7 7 7 8 8 30 3 3 3 11 11 32 10 10 10 12 12 34 11 11 11 14 14 36 1 1 2 12 12 12 38 38 39 4 4 16 15 15 18 15 15 19 16 16 22 17 17 22 16 16 16 44 44 45 17 17 17 47 47 48 18 18 19 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 13 8 10 10 15 41 41 6 7 23 7 23 23 5 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 2 4 4 38 39 40 39 40 40 16 17 17 18 20 20 19 21 21 22 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 19 50 50 116.3719 111.1858 110.5039 110.5016 128.0063 116.9095 115.0838 109.692 109.5504 108.421 111.3131 108.1026 109.7036 111.1094 110.2664 111.3417 108.1755 109.7717 106.0033 110.4304 109.713 112.0385 109.8916 108.8582 105.7988 111.2373 112.2403 111.0416 104.6331 109.7181 107.7225 111.264 109.4666 109.6621 109.653 109.7316 106.9652 110.3191 109.5277 111.1819 108.3585 110.1401 107.22 111.1819 110.1975 112.0472 109.7118 105.9163 107.6365 111.5094 109.8268 109.9496 109.1686 109.0629 107.22 123.2206 109.0381 127.7412 110.9963 111.0647 110.2383 108.3248 108.0671 108.0411 119.4881 119.4887 121.0232 119.4874 121.7763 118.7363 119.4919 121.7667 118.7414 120.0008 120.9877 119.0115 119.9975 120.9817 119.0208 110.386 111.8627 110.6305 107.4933 109.2835 107.0618 111.8514 110.6205 110.3946 107.0633 107.4774 109.3111 119.9993 120.0036 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 15 15 41 41 13 13 41 41 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 4 4 17 17 4 4 16 16 15 15 20 20 15 15 15 18 18 18 15 15 21 21 15 15 15 19 19 19 16 16 42 42 17 17 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 7 23 2 4 5 24 25 5 24 25 9 28 29 9 28 29 11 32 33 11 32 33 1 2 1 2 16 17 16 17 3 24 25 3 24 25 3 24 25 9 26 27 9 26 27 9 26 27 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 34 35 12 34 35 12 34 35 14 36 37 14 36 37 14 36 37 38 39 40 38 39 40 38 39 40 18 20 18 20 19 21 19 21 22 42 22 42 44 45 46 44 45 46 22 43 22 43 47 48 49 47 48 49 19 50 19 50 18 50 18 50 178.8726 -58.6647 61.03 -29.9996 149.9675 -58.914 -178.8467 63.7794 177.9951 58.0624 -59.3116 59.0016 175.8565 -63.501 -177.906 -61.0512 59.5913 -175.1049 -55.9163 62.3977 61.4073 -179.404 -61.09 -179.9979 -0.0328 -0.2331 179.732 90.0315 -90.0033 -89.7369 90.2282 177.2183 -61.6138 53.6232 55.8091 176.977 -67.786 -64.741 56.4268 171.6639 -173.882 -52.6065 64.5906 -52.3903 68.8852 -173.9176 67.2131 -171.5114 -54.3143 52.3738 -68.9805 173.9585 -68.7956 169.8502 52.7891 175.7657 54.4115 -62.6496 -55.8756 65.3697 -177.4198 -177.2851 -56.0398 61.1707 67.3876 -171.3671 -54.1566 179.1251 57.2556 -62.5648 59.2283 -62.6411 177.5384 -57.7681 -179.6375 60.542 178.5486 -60.3028 57.45 -59.2998 61.8488 179.6015 56.6024 177.751 -64.4962 59.9244 -60.6528 179.63 -61.607 177.8158 58.0987 -178.4615 60.9613 -58.7559 179.9723 -0.0524 0.0077 179.983 -179.9624 0.0302 0.0022 179.9948 -0.011 179.935 -179.9871 -0.041 -65.6473 174.7068 55.4409 114.3283 -5.3177 -124.5836 -0.0088 -179.9415 179.9984 0.0657 -174.9032 -55.6495 65.4725 5.0894 124.3431 -114.5349 0.0046 179.9736 -179.9426 0.0264 0.0054 -179.9636 179.9394 -0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 14068 LenP2D= 43188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.67D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00233 0.00360 0.00409 0.00485 0.00551 0.00590 0.00684 0.00751 0.00959 0.01022 0.01208 0.01472 0.01651 0.01726 0.01832 0.02048 0.02153 0.02158 0.02160 0.02165 0.02183 0.02221 0.02403 0.03263 0.03386 0.03585 0.03641 0.04261 0.04303 0.04510 0.04752 0.04856 0.04877 0.05021 0.05066 0.05548 0.05561 0.05619 0.05735 0.05977 0.06148 0.06574 0.07119 0.07243 0.07278 0.07322 0.07488 0.07750 0.07920 0.08093 0.08307 0.08396 0.08954 0.09180 0.09246 0.09433 0.09637 0.12129 0.12192 0.12285 0.13034 0.14150 0.15066 0.15830 0.15898 0.15960 0.15979 0.15994 0.16001 0.16002 0.16011 0.16022 0.16040 0.16086 0.16113 0.16328 0.17471 0.18626 0.21096 0.21565 0.21755 0.22037 0.22337 0.23519 0.24360 0.24515 0.24860 0.25132 0.25566 0.26099 0.26829 0.27775 0.29005 0.29086 0.29405 0.29669 0.30082 0.30633 0.32944 0.33220 0.33442 0.33775 0.33853 0.33882 0.33901 0.33943 0.33954 0.33976 0.33992 0.34020 0.34102 0.34119 0.34158 0.34184 0.34210 0.34225 0.34258 0.34267 0.34289 0.34314 0.34331 0.34359 0.34490 0.34681 0.34965 0.35079 0.35186 0.35210 0.35383 0.36621 0.38589 0.40880 0.42828 0.43448 0.44761 0.44941 0.46321 0.46805 0.47856 0.48913 0.49406 0.52644 0.92004 RFO step: Lambda=-5.93968208D-08. 1 2 3 0.00131733 0.00000149 0.00000000 0.00000117 0.00000030 0.00000030 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 A92 A93 A94 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 2.82180 2.66982 2.37199 2.80512 2.80778 2.80845 2.61938 2.71547 1.93225 2.90256 2.90268 2.08820 2.08769 2.11937 2.92363 2.09498 2.08670 2.91450 2.08538 2.12407 2.09116 2.09045 2.91495 2.09377 2.12189 2.92228 2.09305 2.09409 2.91741 2.09623 2.09685 2.09049 2.09085 2.08918 2.69770 2.69378 2.67209 2.87052 2.67954 2.86246 2.66817 2.07165 2.66496 2.07169 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1.86427 1.96740 1.90675 1.90964 1.91078 1.91058 1.85532 2.17623 1.88107 2.22589 1.93659 1.93770 1.94546 1.87824 1.88205 1.88107 2.04969 2.11146 2.12105 2.07092 2.10760 2.10464 2.05679 2.13051 2.09564 2.10693 2.07994 2.09622 2.11954 2.07103 2.09246 1.94527 1.93258 1.95929 1.88674 1.86884 1.86734 1.93300 1.94182 1.93515 1.89183 1.89927 1.86057 2.09059 2.09643 2.09613 2.71473 -1.46197 0.64900 -0.03696 3.10412 -1.05187 3.13957 1.05895 3.00708 0.91533 -1.16529 1.04019 -3.13914 -1.08281 -3.03625 -0.93240 1.12393 -2.87474 -0.78648 1.24321 1.20667 -2.98825 -0.95857 -3.09664 0.04441 -0.13701 3.00404 2.18813 -1.00043 -0.76582 2.32880 3.11948 -1.07663 0.97187 1.02318 3.11026 -1.12443 -1.12178 0.96530 3.01379 -3.00298 -0.91182 1.15170 -0.96004 1.13111 -3.08855 1.18757 -3.00446 -0.94094 0.93404 -1.16521 3.05551 -1.14352 3.04042 0.97795 3.05346 0.95421 -1.10826 -0.98303 1.12554 -3.10805 -3.07879 -0.97023 1.07937 1.15489 -3.01973 -0.97013 3.02214 0.89876 -1.14089 0.94413 -1.17925 3.06428 -1.07599 3.08381 1.04416 3.13068 -1.02407 1.00044 -1.04457 1.08386 3.10837 0.99031 3.11874 -1.13993 1.03853 -1.04938 3.13641 -1.08763 3.10765 1.01025 -3.11495 1.08033 -1.01707 3.11200 -0.03781 0.01765 -3.13215 -3.12750 -0.00964 -0.03482 3.08304 0.01018 3.13665 -3.12322 0.00325 -0.89473 -2.99571 1.20172 2.23849 0.13751 -1.94824 0.02508 -3.13563 -3.09328 0.02920 -2.83979 -0.73440 1.33307 0.27756 2.38295 -1.83277 -0.01975 3.13072 3.13710 0.00439 0.00161 3.13432 -3.12063 0.01208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006943 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998384e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 5 13 13 6 8 10 13 15 41 6 7 23 24 25 9 26 27 9 28 29 30 31 11 32 33 12 34 35 14 36 37 38 39 40 16 17 18 20 19 21 22 42 22 43 44 45 46 47 48 49 50 1.4932 1.4128 1.2552 1.4844 1.4858 1.4862 1.3861 1.437 1.0225 1.536 1.536 1.105 1.1048 1.1215 1.5471 1.1086 1.1042 1.5423 1.1035 1.124 1.1066 1.1062 1.5425 1.108 1.1229 1.5464 1.1076 1.1081 1.5438 1.1093 1.1096 1.1062 1.1064 1.1055 1.4276 1.4255 1.414 1.519 1.418 1.5147 1.4119 1.0963 1.4102 1.0963 1.1059 1.1028 1.1093 1.1032 1.1059 1.105 1.0956 -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 = -0.0001|-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 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 A92 A93 A94 5 6 6 8 13 13 15 1 1 1 6 6 7 3 3 3 5 5 24 5 5 5 9 9 26 3 3 3 9 9 28 7 7 7 8 8 30 3 3 3 11 11 32 10 10 10 12 12 34 11 11 11 14 14 36 1 1 2 12 12 12 38 38 39 4 4 16 15 15 18 15 15 19 16 16 22 17 17 22 16 16 16 44 44 45 17 17 17 47 47 48 18 18 19 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 13 8 10 10 15 41 41 6 7 23 7 23 23 5 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 2 4 4 38 39 40 39 40 40 16 17 17 18 20 20 19 21 21 22 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 19 50 50 115.7752 111.0021 111.5331 113.3779 126.0257 114.849 118.3257 105.5037 110.6008 108.4399 111.4895 110.4685 110.2041 109.8291 108.979 112.1846 109.4164 108.6492 107.7297 109.0427 108.6684 110.1029 109.928 110.9547 108.1097 110.8459 108.7923 110.8368 109.5644 109.367 107.3601 111.0395 109.6862 109.9972 108.7888 109.6438 107.6111 113.7813 107.2093 111.4014 108.2417 109.2759 106.6156 112.1227 108.4582 110.6786 109.9925 108.6312 106.8216 112.7264 109.2481 109.4129 109.479 109.4666 106.3034 124.6911 107.7828 127.5261 110.9626 111.0245 111.4635 107.6163 107.8317 107.7747 117.4482 120.9682 121.5269 118.6558 120.756 120.5865 117.8451 122.0652 120.0758 120.7176 119.1703 120.1063 121.4403 118.6633 119.8874 111.4563 110.7288 112.2604 108.1033 107.0779 106.9863 110.756 111.2552 110.8757 108.3966 108.8161 106.6033 119.783 120.1165 120.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 15 15 41 41 13 13 41 41 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 4 4 17 17 4 4 16 16 15 15 20 20 15 15 15 18 18 18 15 15 21 21 15 15 15 19 19 19 16 16 42 42 17 17 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 5 5 5 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 6 7 23 2 4 5 24 25 5 24 25 9 28 29 9 28 29 11 32 33 11 32 33 1 2 1 2 16 17 16 17 3 24 25 3 24 25 3 24 25 9 26 27 9 26 27 9 26 27 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 34 35 12 34 35 12 34 35 14 36 37 14 36 37 14 36 37 38 39 40 38 39 40 38 39 40 18 20 18 20 19 21 19 21 22 42 22 42 44 45 46 44 45 46 22 43 22 43 47 48 49 47 48 49 19 50 19 50 18 50 18 155.5866 -83.7227 37.2253 -2.1158 177.8728 -60.2737 179.8774 60.6668 172.2524 52.4034 -66.8072 59.589 -179.8757 -62.0525 -173.9502 -53.4148 64.4083 -164.8057 -45.1631 71.1267 69.0146 -171.3428 -55.053 -177.4203 2.5678 -7.8983 172.0899 125.3179 -57.3802 -43.8771 133.4248 178.7511 -61.6668 55.7037 58.6432 178.2253 -64.4042 -64.2538 55.3283 172.6988 -172.0848 -52.269 65.9632 -55.0274 64.7885 -176.9794 68.0207 -172.1634 -53.9313 53.5205 -66.7531 175.0727 -65.5133 174.213 56.0389 174.956 54.6823 -63.4918 -56.3099 64.4945 -178.0687 -176.3859 -55.5814 61.8553 66.1901 -173.0054 -55.5687 173.0637 51.4107 -65.4665 54.008 -67.6451 175.4778 -61.728 176.6189 59.7417 179.3845 -58.6648 57.3321 -59.8456 62.1052 178.1021 56.7468 178.6976 -65.3055 59.5198 -60.1142 179.7179 -62.3006 178.0655 57.8976 -178.4581 61.9079 -58.26 178.29 -2.1826 1.0042 -179.4685 -179.1753 -0.5289 -1.9844 176.662 0.581 179.7147 -178.9472 0.1865 -51.2105 -171.5895 68.9104 128.3077 7.9287 -111.5714 1.4318 -179.6597 -177.2426 1.6658 -162.7768 -42.1428 76.3136 15.8402 136.4741 -105.0695 -1.1243 179.3794 179.7501 0.2538 0.0885 179.5849 -178.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286971 0.000000 3.713838 5.139880 0.000000 2.243126 2.341028 5.877397 0.000000 1.423655 2.752942 2.474094 3.499854 0.000000 2.416880 4.230659 1.468393 4.609289 1.531410 0.000000 2.410644 3.067146 2.923673 3.820521 1.526435 2.524774 0.000000 4.181421 5.345662 1.469949 6.079998 2.899303 2.424260 2.520255 0.000000 3.750951 4.316269 2.476090 5.339550 2.504712 2.902471 1.523254 1.530010 0.000000 4.825173 6.486921 1.462703 7.000528 3.773941 2.408385 4.292832 2.409632 3.774853 0.000000 6.135604 7.540392 2.454665 8.310789 4.925388 3.762766 5.201784 2.889704 4.272862 1.527727 0.000000 7.344551 8.919026 3.811002 9.521070 6.250307 4.928234 6.612418 4.294768 5.746649 2.521930 1.529067 0.000000 1.373315 1.225066 4.845152 1.381318 2.376911 3.693399 2.866448 5.115493 4.313949 6.078319 7.296589 8.584994 0.000000 8.639397 10.037065 4.975363 10.816631 7.445515 6.243075 7.657840 5.221840 6.582609 3.875667 2.520817 1.520416 9.815707 0.000000 3.620227 3.005074 7.217713 1.413558 4.798836 5.996894 4.924861 7.318862 6.421792 8.385929 9.662708 10.904907 2.512125 12.175424 0.000000 4.460904 3.693069 7.777958 2.419675 5.439547 6.685717 5.171806 7.620157 6.589869 8.995675 10.192233 11.478755 3.366133 12.686071 1.387655 0.000000 4.460943 3.693154 8.151265 2.419792 5.716004 6.872765 6.072963 8.419848 7.559203 9.279666 10.588903 11.797310 3.366044 13.096824 1.387781 2.415893 0.000000 5.804526 4.792552 9.145681 3.694646 6.786195 8.065204 6.488790 8.959583 7.862224 10.381895 11.562327 12.863995 4.636888 14.056819 2.403608 1.395003 2.789675 0.000000 5.804572 4.792724 9.465222 3.694738 7.009779 8.220932 7.227623 9.648932 8.690850 10.628915 11.913484 13.149034 4.636877 14.428615 2.403731 2.789808 1.394957 2.415954 0.000000 4.381412 3.902914 7.193761 2.870727 5.082998 6.264504 4.443211 6.787639 5.737265 8.406752 9.511029 10.806188 3.534676 11.946225 2.518543 1.494443 3.794940 2.486766 4.284013 0.000000 4.381251 3.903135 8.009005 2.870673 5.680184 6.672918 6.392681 8.532924 7.842701 9.027125 10.375007 11.498957 3.534368 12.836877 2.518563 3.794870 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6.420988 5.972895 6.893672 8.322798 9.360670 2.039118 10.775849 2.122427 2.725506 3.296809 4.087949 4.482307 2.695814 3.804034 4.804750 4.267520 4.496511 4.355175 4.329204 4.487158 7.504848 6.407631 6.395241 6.634125 6.687355 7.029850 8.400983 8.761459 9.169594 9.452990 10.895785 11.139666 11.536556 0.000000 6.735202 6.083362 10.442775 4.616407 8.031664 9.129900 8.228851 10.639602 9.741328 11.579872 12.933465 14.088658 5.725944 15.445133 3.437454 2.170790 3.947493 1.096272 3.436128 2.743744 5.461047 2.179038 8.268998 9.218488 9.016489 8.068235 7.663860 11.681802 10.630804 10.035997 10.094139 11.447321 11.736118 12.901770 13.261294 13.929724 14.216196 15.480587 15.743805 16.266461 4.824921 0.000000 6.589610 5.078484 9.892434 4.653008 7.617822 8.738276 8.323240 10.483929 9.615952 10.988037 12.108849 13.210907 5.279609 14.401237 3.427686 3.931072 2.168800 3.434862 1.096290 5.450075 2.725524 2.175172 7.287156 8.480752 9.118014 8.698258 7.756302 11.392223 10.892395 9.469576 10.276816 10.625008 11.520713 11.741252 12.649271 12.848781 13.643591 14.153661 14.886403 15.203233 5.412000 4.342139 0.000000 3.978105 4.178106 7.404482 2.752024 5.144920 6.165618 5.058990 7.383900 6.572704 8.552228 9.915128 11.110544 3.479646 12.465353 2.832628 2.181606 4.202448 3.328678 4.864706 1.105905 5.295753 4.529091 5.710352 6.537287 5.876735 4.659685 4.673352 8.438906 7.221355 7.100954 6.843827 8.624259 8.571071 10.042175 10.102722 11.123680 11.132302 12.626239 12.637515 13.311850 2.636948 3.589198 5.941795 0.000000 5.595482 5.635947 9.123260 3.951201 6.863230 7.825917 6.846655 9.149957 8.359993 10.212578 11.615260 12.755888 4.981652 14.146320 3.469623 2.170091 4.656591 2.639947 4.854671 1.102765 6.021024 4.047267 7.383720 8.094177 7.487568 6.421395 6.433612 10.212446 8.943805 8.876242 8.605664 10.210817 10.191317 11.752829 11.838265 12.712735 12.743420 14.319913 14.350729 14.958781 3.789360 2.374813 5.930482 1.788022 0.000000 4.470230 5.095342 7.984392 2.967333 5.865321 6.591165 6.131234 8.204613 7.659601 8.926537 10.394153 11.418853 4.133080 12.864172 2.962677 2.194193 4.292998 3.243968 4.887089 1.109266 5.411769 4.480741 6.473753 6.733835 6.181427 5.671881 5.975149 9.301668 7.967040 8.228052 8.067602 8.819103 8.866697 10.587243 10.716428 11.299064 11.369661 13.080254 13.144565 13.610365 2.428986 3.435651 5.962249 1.781576 1.778004 0.000000 5.386647 4.046848 8.216725 4.026603 6.223651 7.152347 7.238604 9.033907 8.371610 9.182346 10.214383 11.222572 4.269444 12.365195 3.463117 4.639598 2.167042 4.848466 2.641869 5.994868 1.103244 4.040120 5.723310 6.710703 7.702181 7.773622 6.881986 9.876074 9.562196 8.123554 9.206937 8.706063 9.825688 9.775209 10.863123 10.775514 11.734278 12.062921 12.934453 13.122585 4.809776 5.921629 2.379411 6.262179 6.808292 6.270279 0.000000 3.820711 3.135863 6.705172 2.748065 4.759812 5.532832 5.928940 7.592475 7.104033 7.605272 8.748437 9.721339 2.952541 10.956969 2.795925 4.167332 2.175361 4.866736 3.361453 5.219517 1.105948 4.554142 4.420898 5.048576 6.010932 6.378350 5.780481 8.490615 8.036265 7.000489 7.999912 7.110519 8.170966 8.430898 9.416660 9.284739 10.148206 10.763601 11.523795 11.694830 3.386529 5.940902 3.640636 5.370053 6.200571 5.281385 1.791759 0.000000 4.107668 2.366175 6.822966 3.174284 4.736871 5.859316 5.615319 7.490556 6.698863 7.944432 8.933177 10.086483 2.913519 11.195248 3.006462 4.335340 2.169890 4.896565 3.176499 5.481575 1.105016 4.435713 4.164500 5.613533 6.487310 6.248797 5.185769 8.309813 8.069566 6.413382 7.496269 7.634191 8.615312 8.486865 9.470517 9.780832 10.610924 10.900882 11.659278 12.039162 4.116485 5.976489 3.325706 5.432587 6.380674 5.871863 1.795719 1.772735 0.000000 7.550315 6.312836 11.170894 5.351814 8.748906 9.917047 9.176375 11.554551 10.605912 12.320545 13.565782 14.714562 6.293145 15.991429 3.915673 3.447205 3.455624 2.178570 2.176846 4.725294 4.717076 1.095575 8.675946 9.826581 10.059998 9.299341 8.535991 12.537986 11.768764 10.653572 11.092444 12.063458 12.679448 13.342723 14.001941 14.441848 15.009030 15.864545 16.388988 16.813061 5.882694 2.511551 2.505958 5.446449 4.730709 5.365277 4.719608 5.480982 5.297917 0.000000 0.7599946 0.0835974 0.0804154 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13897 LenP2D= 42419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.00D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.849237120989 -960.886008167454 -0.036771046465 -961.210704558061 -0.324696390607 -959.991880594892 1.218823963169 -961.255940859693 -1.264060264800 -961.380130828967 -0.124189969274 -961.381443489881 -0.001312660914 -961.381664599758 -0.000221109877 -961.381739002410 -0.000074402652 -961.381632525096 0.000106477313 -961.381636069023 -0.000003543927 -961.381634239785 0.000001829238 -961.381637177856 -0.000002938071 -961.381637252001 -0.000000074145 -961.381637253497 -0.000000001496 -961.381637253667 -0.000000000170 -961.381637253644 0.000000000023 -961.381637254 17 9.579709467839e+02 -5.819062515484e+03 2.109634872680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. -1.46467166e-01 3.07818443e-01 1.30863728e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 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 1 1 1 1 0.002000241 -0.020453417 0.039011097 0.011347946 0.010432271 -0.044241454 0.003628827 -0.000349774 -0.006472654 -0.014523904 -0.006233516 0.013337462 -0.021253041 0.011856617 -0.019744303 0.009765631 -0.005656792 -0.003031271 0.000822269 0.008058519 -0.001204960 0.008184608 0.008636500 -0.016042161 0.001247496 -0.000616412 0.001547906 -0.007487476 0.000175124 -0.015479942 -0.008413695 -0.006298839 0.009847135 -0.000128985 -0.001598926 -0.003151177 0.016391145 -0.004654572 0.024004330 -0.005834659 -0.001573383 0.001454025 -0.005282153 -0.001648126 -0.010168623 0.002329099 0.024980634 0.003459853 0.011755422 -0.022107706 -0.005169142 0.010944441 0.003589061 -0.000407480 0.011645366 0.001002707 -0.001028806 -0.004057117 0.004586514 0.002125800 -0.002133617 -0.005944306 -0.000064597 0.010701421 0.002348625 -0.001943150 -0.002174988 0.000678088 -0.006628281 -0.003214199 -0.005312755 -0.001962378 0.003799857 0.005163586 0.013720870 -0.000656106 -0.000364991 0.008956143 0.005640482 -0.002361715 -0.004895593 -0.009098206 -0.003664322 0.000418478 0.000927378 0.004714696 0.014901706 -0.002309859 -0.002238084 -0.005314715 -0.000711744 0.006886815 0.000930458 0.001727047 -0.006499988 -0.000644740 -0.000894216 0.003938876 0.014979459 0.002155185 -0.001316055 -0.005764731 0.002527431 0.007619383 -0.000862508 0.000350624 -0.008270532 0.001143925 0.001692098 0.000742426 0.007966210 -0.001259386 -0.000931192 -0.007132555 -0.000890596 0.007465278 -0.000298935 -0.007688663 -0.001244741 0.001902717 -0.008793863 -0.001513497 0.002990633 -0.000603074 0.006342579 0.001115669 0.001783489 -0.006144946 -0.001168189 -0.007689798 0.001129396 -0.002487572 0.003669424 0.003522711 -0.000169632 -0.007501633 -0.000008806 0.003745128 0.004697593 -0.001706313 -0.001131769 -0.006878600 -0.003876110 0.002971101 -0.006942120 -0.002731365 -0.002937280 0.006687178 0.001450776 -0.000981506 0.044241454 0.008822767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.410434902684 -961.410515781907 -0.000080879224 -961.410679756796 -0.000163974888 -961.410675101810 0.000004654986 -961.410684535020 -0.000009433210 -961.410685055929 -0.000000520909 -961.410685384728 -0.000000328799 -961.410685402823 -0.000000018095 -961.410685403057 -0.000000000235 -961.410685403207 -0.000000000150 -961.410685403183 0.000000000024 -961.410685403 11 9.564656968222e+02 -5.745408609031e+03 2.073792776312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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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1.07686 1.02543 0.42886 0.40330 0.22148 1.15941 0.83085 0.83026 0.76710 0.89131 1.00423 1.11015 0.06229 0.12741 0.29185 1.15908 0.83120 0.81546 0.74935 0.96181 1.18868 0.98400 0.12628 0.48447 0.18221 1.17447 0.81396 0.74642 0.55907 0.72393 0.93551 0.87582 -0.04586 0.09936 0.07583 1.17432 0.81411 0.73071 0.64956 0.80999 0.94712 0.87955 0.04453 0.24631 0.14287 1.17428 0.81421 0.72529 0.61774 0.89126 0.86336 0.91577 0.14918 0.10197 0.19463 1.17433 0.81421 0.73066 0.63231 0.92282 0.80098 0.90553 0.13605 0.08044 0.15284 1.17428 0.81422 0.72267 0.63397 0.84661 0.92390 0.89154 0.05954 0.19072 0.15470 1.17436 0.81417 0.73291 0.62315 0.83982 0.91764 0.86459 0.04059 0.17774 0.13969 1.17430 0.81421 0.72551 0.61158 0.86464 0.90676 0.88604 0.05522 0.19072 0.14489 1.17430 0.81429 0.72352 0.61062 0.86057 0.90529 0.88396 0.06132 0.16964 0.14251 1.17452 0.81424 0.79913 0.15209 0.82252 0.78434 0.85829 0.11488 0.14789 0.08657 1.17426 0.81436 0.72501 0.68489 0.88073 0.91611 0.90242 0.16358 0.22894 0.20312 1.17435 0.81390 0.75309 0.40252 0.79437 0.91068 0.86997 -0.01830 0.02092 0.14276 1.17440 0.81394 0.75582 0.38566 0.91921 0.85051 0.81055 -0.13785 -0.05080 0.14063 1.17442 0.81390 0.75966 0.38525 0.91531 0.85599 0.80039 -0.09705 -0.07935 0.10908 1.17439 0.81407 0.75157 0.54954 0.91321 0.88596 0.81623 0.10061 0.19315 0.22161 1.17439 0.81406 0.75237 0.54796 0.90794 0.89098 0.81432 0.05928 0.21237 0.23700 1.17419 0.81431 0.72144 0.73290 0.93489 0.88928 0.90651 0.27105 0.18409 0.20521 1.17417 0.81428 0.72126 0.73932 0.91661 0.89017 0.93194 0.20585 0.19288 0.24111 1.17441 0.81414 0.75529 0.51815 0.93512 0.87052 0.80128 0.13994 0.05129 0.17308 0.51153 0.23994 0.51562 0.25795 0.50897 0.31002 0.51115 0.29035 0.51288 0.23608 0.51851 0.26881 0.50978 0.32237 0.51168 0.27115 0.51311 0.28896 0.51620 0.28270 0.51097 0.31810 0.51128 0.28031 0.51550 0.29238 0.51397 0.29264 0.51380 0.29422 0.51078 0.27659 0.51085 0.28033 0.51135 0.27257 0.49023 0.18475 0.51666 0.25135 0.51638 0.25135 0.50699 0.24801 0.51128 0.25346 0.50875 0.26713 0.51230 0.27052 0.50815 0.26912 0.50210 0.21313 0.51616 0.25873 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 50 O O N N 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 H H H H -0.332514 -0.260448 -0.074852 -0.482537 0.041486 -0.439070 -0.447698 -0.350173 -0.412146 -0.324651 -0.373880 -0.346007 0.245545 -0.693432 0.135736 0.337928 0.362403 -0.420346 -0.410671 -0.833874 -0.827585 -0.233216 0.248531 0.226421 0.181008 0.198499 0.251041 0.212674 0.167849 0.217170 0.197933 0.201098 0.170931 0.208412 0.192121 0.193385 0.191977 0.212625 0.208818 0.216082 0.325017 0.231994 0.232267 0.245007 0.235257 0.224114 0.217172 0.222727 0.284763 0.225111 0.00000 -4.12918814e-01 4.23294336e-01 1.04040558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0495 1.0759 2.6444 3.0417 -120.6158 -127.2962 -136.3718 -0.7188 2.9105 2.8968 7.4788 0.7984 -8.2772 -0.7188 2.9105 2.8968 115.5158 -26.4255 -7.6948 33.6251 6.4780 6.3124 18.9555 -5.3947 -10.5373 29.5716 -15532.3789 -1423.7903 -753.2520 -61.5488 -158.5568 -85.4515 -31.4439 -26.4873 -34.4954 -2841.4029 -2885.2700 -355.8568 89.4624 -24.5045 -18.0036 0 -961.4106854 5.744E-9 1.779E-5 5.5602695,0.5936026,-6.1538721,-0.5344071,2.1638566,2.1536992 C01 [X(C18H28N2O2)] -0.4129188 0.4232943 1.0404056 @ -0.000049398 -0.000000964 0.000033538 -0.000008739 -0.000004255 -0.000013696 0.000009097 -0.000046847 -0.000033497 -0.000027895 0.000036274 0.000001432 0.000017713 0.000022951 -0.000016842 0.000010680 -0.000009678 0.000018127 -0.000004551 0.000032488 -0.000019866 0.000007503 0.000055596 -0.000020937 -0.000007344 -0.000021444 0.000030444 -0.000023693 -0.000003021 0.000047988 -0.000018826 -0.000025801 -0.000012443 0.000003526 0.000010077 -0.000008498 0.000103677 -0.000034224 0.000010793 -0.000015898 -0.000008171 0.000002262 0.000021925 -0.000060096 -0.000014641 -0.000015183 0.000005452 0.000011255 -0.000017904 0.000047595 0.000018814 -0.000013657 0.000012403 -0.000003121 0.000022664 0.000013017 -0.000002397 0.000005669 -0.000013413 0.000022162 -0.000011593 -0.000005093 -0.000000173 -0.000005208 -0.000006510 -0.000005696 0.000002408 -0.000008085 0.000004074 -0.000001337 0.000006109 -0.000008567 0.000003521 -0.000005406 -0.000008861 -0.000005941 -0.000008871 0.000004396 -0.000013867 -0.000010482 0.000012424 -0.000006813 0.000000034 0.000008319 -0.000004507 -0.000011811 0.000004742 -0.000005199 0.000009937 0.000002488 0.000005574 0.000006318 -0.000002301 0.000002712 0.000010661 0.000006285 0.000003522 -0.000006681 -0.000021494 0.000004074 0.000007392 -0.000002292 0.000009937 0.000004653 -0.000007411 0.000000729 -0.000004491 -0.000004562 0.000005122 -0.000008516 -0.000009258 0.000007114 0.000004760 -0.000005495 0.000003999 -0.000002445 -0.000003727 0.000007762 -0.000001700 -0.000012369 -0.000001390 -0.000003698 -0.000007509 0.000001890 -0.000003251 0.000005675 -0.000003183 0.000003331 0.000000643 0.000007141 0.000007632 -0.000000046 -0.000000750 -0.000002384 0.000006828 -0.000012152 0.000001632 -0.000009283 -0.000000899 0.000004916 0.000005095 0.000003973 0.000004239 -0.000007640 0.000006071 0.000004569 -0.000001324 -0.000002075 0.000005304 0.000006163 276.2047999999998 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000035911 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14049.inp" -scrdir="/scratch/" chk=000035911-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 000035911 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000237 0.000065 0.086986 0.024457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.7394684535 276 640 276 83 83 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 50 50 50 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 0 276.2047999999998 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364360 0.000000 3.739639 5.139627 0.000000 2.261309 2.369899 5.979940 0.000000 1.493232 2.794409 2.471737 3.643475 0.000000 2.411449 4.209111 1.484404 4.632710 1.535969 0.000000 2.490623 3.338222 2.947377 4.349217 1.536033 2.539127 0.000000 4.243286 5.492919 1.485815 6.457021 2.909530 2.447866 2.546662 0.000000 3.837608 4.541014 2.493435 5.828717 2.510714 2.926337 1.547115 1.542286 0.000000 4.864923 6.459801 1.486167 7.062667 3.803225 2.455925 4.368445 2.483688 3.838762 0.000000 6.200358 7.509047 2.537109 8.402575 4.977122 3.833988 5.369675 3.122735 4.460016 1.542525 0.000000 7.376338 8.823770 3.897548 9.525397 6.292184 4.989398 6.800477 4.560367 5.968095 2.562687 1.546403 0.000000 1.412810 1.255204 4.884602 1.386114 2.461808 3.685053 3.209049 5.326207 4.607162 6.095151 7.329626 8.553598 0.000000 8.713445 9.967796 5.106902 10.874192 7.525227 6.343088 7.919754 5.570768 6.890868 3.944324 2.572820 1.543827 9.825081 0.000000 3.657106 3.000859 7.339738 1.436968 4.950892 6.032067 5.541394 7.782467 7.017490 8.453981 9.756557 10.892710 2.515778 12.215324 0.000000 4.583777 4.127611 8.309293 2.448251 5.912850 6.981749 6.255915 8.593931 7.782659 9.430227 10.782894 11.927980 3.601825 13.283650 1.427559 0.000000 4.461659 3.265923 7.913319 2.490967 5.591807 6.687032 6.331006 8.484706 7.696448 9.012732 10.217430 11.334265 3.191846 12.590702 1.425485 2.489597 0.000000 5.930072 5.153397 9.644986 3.740430 7.221130 8.336497 7.543365 9.930734 9.047054 10.783571 12.111232 13.263409 4.835382 14.601334 2.444044 1.414008 2.851225 0.000000 5.835143 4.495226 9.310249 3.764629 6.961168 8.094951 7.596933 9.833459 8.966552 10.427546 11.619522 12.743635 4.537740 13.986432 2.435322 2.834819 1.417951 2.441392 0.000000 4.540814 4.680214 8.134084 2.867302 5.856805 6.807432 5.977276 8.255937 7.514656 9.214292 10.620539 11.750793 3.934327 13.143653 2.561870 1.519014 3.879882 2.548075 4.353806 0.000000 4.326764 3.034475 7.324177 2.969520 5.220504 6.211164 6.197435 8.074681 7.391642 8.350320 9.443321 10.508416 3.173618 11.695031 2.572760 3.886447 1.514748 4.364930 2.541221 5.133078 0.000000 6.458697 5.305903 10.093289 4.256273 7.675316 8.827810 8.134325 10.489580 9.577563 11.235823 12.494235 13.640477 5.216689 14.928530 2.820111 2.456138 2.466862 1.411934 1.410233 3.849004 3.847084 0.000000 2.120067 2.464976 2.766017 3.897128 1.105026 2.183423 2.180114 3.351475 2.819083 4.093117 5.051051 6.392570 2.575070 7.509588 5.048092 6.169150 5.415980 7.375618 6.764738 6.363553 4.805788 7.633777 0.000000 2.652146 4.377191 2.119108 4.627816 2.169766 1.104759 3.490858 3.400014 3.925029 2.635992 3.997282 4.939812 3.807264 6.333216 5.988394 7.051010 6.495669 8.365088 7.912897 7.029498 5.859143 8.746085 2.484472 0.000000 2.595718 4.751881 2.172209 4.711026 2.172259 1.121522 2.810336 2.747132 3.342331 2.806742 4.295842 5.306991 4.000741 6.736136 6.146427 6.918097 6.991854 8.316906 8.377262 6.519263 6.716833 8.964826 3.096188 1.798034 0.000000 2.664303 3.963221 3.374405 4.416480 2.163001 2.808359 1.108617 2.838747 2.189014 4.618921 5.746251 7.084138 3.543037 8.280112 5.642473 6.155212 6.631845 7.489770 7.872382 5.615509 6.692823 8.252979 3.082361 3.808666 2.618661 0.000000 2.794017 2.840417 3.934136 4.157865 2.178226 3.495634 1.104231 3.510174 2.198823 5.394547 6.316436 7.784383 3.007350 8.840893 5.142339 5.801583 5.878031 6.991254 7.042983 5.625566 5.851377 7.537257 2.482258 4.325522 3.819672 1.791478 0.000000 5.296160 6.374465 2.117032 7.503469 3.902438 3.397053 3.500089 1.103534 2.176302 2.676439 2.723913 4.159807 6.324036 4.919920 8.806825 9.645043 9.445731 10.963804 10.787097 9.330212 8.956872 11.482882 4.160426 4.220366 3.750705 3.847608 4.345975 0.000000 4.428176 5.987303 2.158507 6.601588 3.345031 2.739425 2.841900 1.124008 2.189014 2.802453 3.613851 4.852983 5.628045 5.947401 7.960983 8.631103 8.816551 10.004034 10.157659 8.104297 8.556211 10.696161 4.054604 3.740267 2.559609 2.678591 3.861181 1.794821 0.000000 4.209482 4.434696 2.768624 6.094938 2.803771 3.356401 2.184394 2.168543 1.106596 4.111432 4.491738 6.037242 4.765472 6.816754 7.193716 8.079893 7.682508 9.273436 8.927027 8.004978 7.219990 9.652394 2.661176 4.173360 4.044078 3.100368 2.502995 2.468231 3.096239 0.000000 4.656911 5.249034 3.445713 6.507879 3.476307 3.917106 2.188112 2.179326 1.106221 4.652231 5.136879 6.615831 5.349256 7.430785 7.630346 8.251135 8.383990 9.485266 9.589673 7.860824 8.208790 10.091949 3.837468 4.962695 4.140933 2.502292 2.563394 2.521892 2.488074 1.785781 0.000000 4.813481 6.430382 2.100156 6.871287 3.966097 2.555365 4.865881 3.407522 4.593083 1.107975 2.162630 2.738085 6.002285 4.190953 8.236319 9.283544 8.701486 10.609144 10.115524 9.172898 7.944974 10.986731 4.160432 2.248132 2.974804 5.149248 5.848762 3.713588 3.737656 4.779970 5.514252 0.000000 5.160528 7.013906 2.165028 7.342322 4.256382 2.832454 4.654819 2.738072 4.202275 1.122856 2.187176 2.822246 6.498459 4.249102 8.769771 9.623019 9.469635 11.011986 10.881639 9.239490 8.945027 11.585331 4.780911 3.132934 2.725456 4.639778 5.744093 2.981586 2.586853 4.715496 4.860343 1.788829 0.000000 6.223933 7.217538 2.717254 8.352517 4.938740 4.013945 5.416658 3.417231 4.481589 2.165183 1.107596 2.188454 7.200484 2.824896 9.637611 10.751156 9.958459 12.026523 11.335523 10.734534 9.070158 12.294123 4.767989 4.079745 4.717923 5.988262 6.245366 2.994853 4.174251 4.243149 5.234165 2.527424 3.094444 0.000000 6.589556 7.850448 2.858364 8.836788 5.278854 4.274938 5.353311 2.878367 4.218054 2.194219 1.108146 2.171240 7.719093 2.779351 10.192887 11.144925 10.728475 12.484113 12.118681 10.891262 10.041895 12.930775 5.421475 4.680988 4.635922 5.674900 6.278032 2.159210 3.293031 4.307990 4.680921 3.091725 2.530142 1.779085 0.000000 7.299549 8.743371 4.141943 9.336832 6.346984 5.007935 7.087271 5.097062 6.439027 2.792347 2.180102 1.109276 8.436253 2.180829 10.672962 11.763406 11.031370 13.069980 12.430641 11.676224 10.129946 13.379324 6.382147 4.713135 5.378923 7.406328 8.056280 4.871369 5.433796 6.462517 7.211384 2.505326 3.169684 2.531366 3.087642 0.000000 7.571305 9.237819 4.207413 9.727650 6.579246 5.180035 7.007382 4.730732 6.237041 2.784478 2.182479 1.109603 8.842622 2.180912 11.132516 12.077960 11.689411 13.446134 13.106873 11.772385 10.970176 13.922504 6.853519 5.201090 5.261996 7.119487 8.051615 4.398017 4.762570 6.489783 6.802390 3.038239 2.581605 3.101265 2.535557 1.775604 0.000000 8.788485 9.808967 5.249517 10.895693 7.556519 6.507776 8.005695 5.787098 6.953722 4.271617 2.836064 2.197536 9.788619 1.106242 12.181435 13.319164 12.442017 14.592980 13.812284 13.296286 11.454830 14.823178 7.378867 6.440057 7.065203 8.502950 8.844954 5.114203 6.347310 6.703923 7.543471 4.436148 4.819131 2.637759 3.134444 2.547592 3.107330 0.000000 9.020234 10.258821 5.305623 11.237620 7.757747 6.645210 7.939306 5.470154 6.771289 4.269369 2.841748 2.198463 10.146648 1.106432 12.591712 13.602779 13.035687 14.936200 14.430762 13.384648 12.211619 15.321501 7.796671 6.809995 6.978991 8.257168 8.845583 4.668347 5.783969 6.735939 7.156694 4.761153 4.454459 3.195911 2.594270 3.107797 2.546023 1.785725 0.000000 9.555016 10.894501 6.036898 11.683899 8.441331 7.180395 8.901771 6.563011 7.929023 4.760458 3.536812 2.203331 10.694513 1.105544 13.031605 14.101247 13.400305 15.422668 14.798474 13.951061 12.483516 15.749126 8.451112 7.080978 7.505046 9.212868 9.850341 5.955415 6.855203 7.891180 8.474203 4.863611 4.942036 3.837072 3.799205 2.526445 2.528700 1.787461 1.786966 0.000000 2.290905 3.215565 5.936371 1.022501 3.779522 4.504620 4.484324 6.420988 5.972894 6.893672 8.322799 9.360670 2.039118 10.775849 2.122428 2.725507 3.296809 4.087949 4.482307 2.695814 3.804035 4.804751 4.267520 4.496510 4.355175 4.329204 4.487158 7.504847 6.407631 6.395242 6.634124 6.687355 7.029849 8.400982 8.761459 9.169593 9.452990 10.895785 11.139665 11.536555 0.000000 6.735202 6.083361 10.442774 4.616408 8.031663 9.129900 8.228850 10.639601 9.741328 11.579873 12.933465 14.088658 5.725943 15.445133 3.437454 2.170789 3.947493 1.096272 3.436128 2.743743 5.461048 2.179038 8.268997 9.218487 9.016488 8.068235 7.663860 11.681802 10.630804 10.035997 10.094139 11.447321 11.736117 12.901770 13.261294 13.929723 14.216196 15.480587 15.743804 16.266461 4.824921 0.000000 6.589610 5.078483 9.892433 4.653008 7.617821 8.738276 8.323240 10.483929 9.615951 10.988037 12.108849 13.210907 5.279609 14.401237 3.427686 3.931072 2.168800 3.434862 1.096290 5.450074 2.725524 2.175171 7.287156 8.480751 9.118013 8.698258 7.756303 11.392223 10.892394 9.469576 10.276816 10.625008 11.520713 11.741252 12.649270 12.848780 13.643590 14.153661 14.886402 15.203232 5.412000 4.342139 0.000000 3.978105 4.178106 7.404482 2.752025 5.144920 6.165619 5.058990 7.383900 6.572704 8.552229 9.915129 11.110545 3.479646 12.465353 2.832628 2.181606 4.202448 3.328678 4.864706 1.105905 5.295753 4.529091 5.710352 6.537287 5.876735 4.659685 4.673352 8.438907 7.221356 7.100955 6.843828 8.624259 8.571071 10.042176 10.102722 11.123680 11.132303 12.626240 12.637515 13.311851 2.636948 3.589197 5.941794 0.000000 5.595482 5.635947 9.123259 3.951201 6.863230 7.825917 6.846655 9.149957 8.359993 10.212578 11.615260 12.755887 4.981651 14.146320 3.469623 2.170091 4.656590 2.639948 4.854671 1.102765 6.021025 4.047268 7.383719 8.094176 7.487567 6.421394 6.433612 10.212446 8.943805 8.876242 8.605664 10.210816 10.191316 11.752829 11.838264 12.712734 12.743419 14.319912 14.350728 14.958781 3.789360 2.374813 5.930481 1.788021 0.000000 4.470229 5.095341 7.984392 2.967333 5.865320 6.591165 6.131234 8.204613 7.659600 8.926537 10.394153 11.418852 4.133079 12.864172 2.962676 2.194193 4.292998 3.243969 4.887088 1.109266 5.411769 4.480741 6.473753 6.733834 6.181426 5.671881 5.975149 9.301668 7.967040 8.228052 8.067601 8.819103 8.866696 10.587242 10.716428 11.299063 11.369661 13.080253 13.144564 13.610364 2.428985 3.435651 5.962248 1.781576 1.778003 0.000000 5.386647 4.046848 8.216725 4.026603 6.223651 7.152346 7.238604 9.033906 8.371609 9.182346 10.214383 11.222572 4.269444 12.365195 3.463118 4.639598 2.167042 4.848467 2.641869 5.994868 1.103244 4.040120 5.723310 6.710702 7.702180 7.773622 6.881985 9.876074 9.562196 8.123554 9.206936 8.706063 9.825687 9.775209 10.863123 10.775514 11.734277 12.062921 12.934452 13.122585 4.809777 5.921629 2.379411 6.262179 6.808292 6.270278 0.000000 3.820711 3.135863 6.705171 2.748064 4.759812 5.532832 5.928940 7.592474 7.104032 7.605272 8.748437 9.721338 2.952540 10.956968 2.795925 4.167331 2.175361 4.866736 3.361453 5.219517 1.105947 4.554142 4.420897 5.048576 6.010931 6.378350 5.780480 8.490615 8.036264 7.000489 7.999911 7.110519 8.170966 8.430897 9.416660 9.284739 10.148206 10.763600 11.523794 11.694829 3.386529 5.940902 3.640635 5.370053 6.200571 5.281385 1.791759 0.000000 4.107669 2.366176 6.822966 3.174284 4.736871 5.859317 5.615320 7.490556 6.698864 7.944433 8.933178 10.086483 2.913519 11.195248 3.006462 4.335340 2.169891 4.896565 3.176499 5.481575 1.105016 4.435713 4.164500 5.613533 6.487311 6.248798 5.185770 8.309814 8.069566 6.413383 7.496269 7.634192 8.615312 8.486866 9.470517 9.780832 10.610924 10.900882 11.659278 12.039163 4.116486 5.976489 3.325706 5.432587 6.380674 5.871863 1.795718 1.772734 0.000000 7.550316 6.312836 11.170894 5.351814 8.748906 9.917047 9.176376 11.554551 10.605912 12.320546 13.565783 14.714562 6.293145 15.991429 3.915672 3.447205 3.455624 2.178570 2.176846 4.725295 4.717077 1.095575 8.675947 9.826581 10.059998 9.299342 8.535991 12.537986 11.768764 10.653572 11.092445 12.063458 12.679447 13.342723 14.001941 14.441848 15.009030 15.864545 16.388987 16.813061 5.882694 2.511551 2.505958 5.446449 4.730709 5.365278 4.719608 5.480982 5.297916 0.000000 C18H28N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:14,20,21,12,11,22,9,18,19,7,10,8,6,16,17,5,15,13,4,3,2,1/E:(2,3)(8,9)(14,15)/CRV:6.3,8.3,9.3,14.3,15.3,17.3,18.3,21.1/rA:50OO1NNCCCCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s5;s3;s7s8;s3;s10;s11;s1s2s4;s12;s4;s15;s15;s16;s17;s16;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7599946 0.0835974 0.0804154 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= 17766 NPrTT= 88956 LenC2= 13897 LenP2D= 42419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.00D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.907352045357 -960.882392040928 0.024960004430 -961.214132241100 -0.331740200172 -961.099301063510 0.114831177590 -961.362377368421 -0.263076304911 -961.409166422884 -0.046789054463 -961.410263126591 -0.001096703707 -961.410675560668 -0.000412434077 -961.410707597663 -0.000032036995 -961.410711446653 -0.000003848990 -961.410607873909 0.000103572745 -961.410608187301 -0.000000313393 -961.410608191058 -0.000000003757 -961.410608310365 -0.000000119306 -961.410608318867 -0.000000008502 -961.410608320002 -0.000000001136 -961.410608320080 -0.000000000077 -961.410608320051 0.000000000029 -961.410608320 18 9.564660374713e+02 -5.745409244175e+03 2.073793129930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274163. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.53D+02 1.06D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 8.76D+01 3.05D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.14D-01 5.39D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.18D-05 6.51D-04. 77 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.70D-09 1.40D-05. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 6.07D-13 6.64D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.55D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.694 -1.117 194.651 1.419 15.858 162.532 421.623 2.310 341.029 5.700 52.110 301.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4652.700S Fri May 5 10:34:45 2017 -18.79234 -18.74244 -14.03436 -13.98742 -10.04196 -9.95092 -9.94357 -9.91747 -9.91650 -9.91483 -9.91482 -9.91362 -9.90079 -9.89978 -9.89830 -9.89762 -9.89348 -9.89141 -9.89099 -9.88639 -9.88046 -9.87807 -1.00020 -0.92101 -0.86175 -0.84013 -0.77245 -0.72882 -0.70932 -0.70539 -0.68973 -0.67515 -0.64429 -0.63151 -0.61033 -0.59001 -0.57816 -0.55337 -0.53843 -0.53202 -0.51439 -0.50631 -0.49646 -0.48668 -0.46097 -0.43825 -0.42720 -0.42155 -0.41562 -0.40443 -0.40058 -0.39194 -0.38688 -0.38146 -0.37740 -0.37134 -0.37105 -0.36106 -0.35792 -0.35659 -0.35607 -0.35353 -0.34751 -0.33811 -0.32787 -0.32567 -0.30588 -0.30349 -0.30145 -0.30119 -0.29641 -0.29562 -0.29112 -0.28793 -0.28387 -0.27522 -0.27315 -0.24950 -0.24030 -0.22415 -0.21038 -0.19918 -0.16352 -0.03794 -0.02863 0.00024 0.04553 0.06383 0.08416 0.08508 0.09461 0.09833 0.09997 0.10050 0.10963 0.11248 0.11796 0.12030 0.12361 0.12692 0.13615 0.13975 0.14180 0.14503 0.14631 0.15190 0.15540 0.15740 0.16158 0.16507 0.17110 0.17365 0.17422 0.17772 0.17984 0.18516 0.18845 0.18981 0.19342 0.19445 0.20117 0.20636 0.20713 0.21198 0.21351 0.23012 0.23469 0.23606 0.23872 0.24548 0.24836 0.25175 0.25320 0.25796 0.26452 0.27548 0.27862 0.28273 0.28633 0.28733 0.29621 0.30713 0.31224 0.31320 0.31681 0.31865 0.32612 0.33187 0.34381 0.35125 0.35363 0.35786 0.36783 0.37423 0.37559 0.37846 0.38347 0.39146 0.39441 0.39894 0.40206 0.40455 0.41119 0.41653 0.42077 0.42716 0.43361 0.43642 0.44797 0.45234 0.45933 0.46577 0.47361 0.48081 0.48762 0.49731 0.50352 0.51919 0.52517 0.53559 0.53953 0.55325 0.55832 0.56931 0.58293 0.59027 0.62874 0.63668 0.65006 0.66002 0.68460 0.68595 0.70538 0.73292 0.76154 0.76857 0.78416 0.80896 0.82709 0.83496 0.84899 0.85814 0.86498 0.88070 0.88814 0.90156 0.91532 0.92533 0.93035 0.94415 0.95436 0.96253 0.96890 0.97378 0.98579 0.98899 1.01198 1.01781 1.02030 1.03793 1.06125 1.07116 1.08091 1.08292 1.09231 1.09450 1.09965 1.10558 1.12381 1.13518 1.13817 1.15072 1.15699 1.16954 1.18895 1.19147 1.19803 1.21264 1.21744 1.23620 1.25693 1.26604 1.27315 1.29262 1.31256 1.33765 1.38634 1.43778 1.44573 1.48238 1.49704 1.60350 1.70403 1.78793 22.31195 22.40716 22.47666 22.52980 22.55825 22.57345 22.59605 22.59851 22.62425 22.62622 22.64918 22.65404 22.65905 22.67728 22.68635 22.68826 22.69795 22.79876 31.51036 31.55737 41.54870 41.55419 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 50 O O N N 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 H H H H -0.332569 -0.260525 -0.074957 -0.482594 0.041590 -0.438876 -0.447714 -0.349907 -0.412216 -0.324743 -0.373851 -0.345997 0.245695 -0.693452 0.135866 0.337728 0.362402 -0.420310 -0.410613 -0.833844 -0.827699 -0.233230 0.248458 0.226384 0.180943 0.198463 0.251042 0.212596 0.167781 0.217192 0.197935 0.201142 0.170937 0.208401 0.192111 0.193380 0.191975 0.212631 0.208825 0.216078 0.325031 0.232004 0.232247 0.245015 0.235258 0.224134 0.217198 0.222745 0.284784 0.225128 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 O O N N C C C C C C C C C C C C C C C C C C -0.332569 -0.260525 -0.074957 -0.157563 0.290047 -0.031548 0.001791 0.030470 0.002911 0.047335 0.026660 0.039358 0.245695 -0.055919 0.135866 0.337728 0.362402 -0.188305 -0.178366 -0.129437 -0.102973 -0.008103 0.00000 -4.00121263e-01 -5.49657196e-01 -9.84741311e-01 3.00694442e+02 -1.11696793e+00 1.94650892e+02 1.41855924e+00 1.58576895e+01 1.62531898e+02 -14.3876 -4.0278 -3.3597 -0.0009 0.0005 0.0013 12.5320 21.4170 32.2529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5223 21.3475 31.9978 46.7117 48.2155 64.8936 82.0030 94.5862 96.9577 115.5935 150.0479 155.3006 163.8433 177.3465 190.1745 214.3849 225.6588 226.9453 246.8196 263.8455 274.4677 294.3404 313.2366 319.2592 348.6802 359.5449 433.3904 447.7806 463.3603 467.5582 479.5042 514.5506 516.9744 536.2490 543.7868 588.0439 597.5400 674.6523 698.2714 707.4205 737.1559 749.6337 769.9288 777.7299 798.1455 828.9634 858.0332 866.6832 896.6411 898.8668 902.1975 912.7721 933.1975 940.6121 962.3401 973.8289 979.0101 986.9547 1001.8253 1025.1885 1039.1964 1045.4644 1049.9384 1055.0200 1075.0518 1093.8185 1098.2652 1104.2264 1120.2306 1139.5022 1146.9203 1153.3052 1165.8188 1177.5301 1187.5138 1212.2146 1232.1635 1236.6517 1260.7473 1260.9939 1270.5941 1274.1118 1281.2467 1286.0156 1288.0260 1302.8774 1313.5842 1338.8298 1342.5674 1347.2443 1360.2312 1365.2641 1369.7410 1388.7013 1395.0747 1398.9949 1401.2277 1435.4256 1453.7640 1456.0301 1458.7014 1459.4658 1464.3641 1469.6946 1470.1329 1470.4683 1475.3765 1476.3652 1479.0370 1481.4048 1488.4607 1490.3269 1494.8436 1604.5624 1605.1024 1669.6364 2815.5915 2827.6885 2848.5154 2961.8452 2963.2454 2973.1013 2980.1877 2980.7187 2984.8919 2995.0717 3001.9175 3007.4223 3034.7025 3040.0248 3045.0625 3047.6300 3052.7803 3055.1140 3062.9430 3069.9686 3070.8054 3072.0241 3087.8035 3089.3438 3121.1641 3131.0882 3156.5734 3532.7142 3.9684 4.3309 3.1722 4.1693 1.6293 4.1890 4.6728 3.8701 3.5965 2.5999 3.4612 2.8726 1.1365 2.4950 1.1754 2.7344 1.1709 2.5985 3.0811 3.3845 2.4493 4.1906 3.5229 3.0561 3.5310 2.3828 2.0925 4.2957 3.1653 3.4519 2.8743 4.1624 3.1075 3.9623 3.3132 2.6487 1.4507 6.0193 7.0220 5.0565 1.0792 5.0510 2.4276 1.2238 1.1913 3.9029 3.3576 1.3950 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