Gaussian 09 GINC-KIMIK2068 CBGUSER 000210664 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.2542999999998 0 1 AuxInfo=1/0/N:27,11,16,17,8,9,13,14,22,23,24,25,19,6,7,15,21,26,10,12,20,18,5,3,4,1,2/E:(5,6)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:56O1ONNN2CCCCC3CC3CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;;s8s9;s4s10;s10;s12;s3;s13;s14s16;s5s10;s15;s1s18s19;s4;s21;s21;s22;s23;s2s24s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12770.inp" -scrdir="/scratch/" chk=000210664.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210664 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 16 16 14 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 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 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 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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 27 27 27 20 26 27 6 7 15 5 12 21 18 8 28 29 9 30 31 11 32 33 11 34 35 12 13 18 36 37 14 16 38 39 17 40 41 19 42 43 17 44 45 46 47 20 20 48 49 22 23 24 50 25 51 26 52 26 53 54 55 56 1.2155 1.3735 1.4493 1.5008 1.5014 1.4998 1.3548 1.4079 1.4412 1.3746 1.5378 1.1113 1.1117 1.538 1.1119 1.1111 1.5337 1.1044 1.1086 1.5337 1.1087 1.1045 1.4023 1.481 1.4308 1.1052 1.1062 1.4834 1.5399 1.1125 1.1117 1.5439 1.1089 1.1107 1.5355 1.111 1.1145 1.5385 1.1057 1.1073 1.1052 1.1079 1.482 1.5066 1.115 1.1107 1.4108 1.4043 1.3868 1.0912 1.396 1.0937 1.4136 1.089 1.4013 1.086 1.0985 1.0938 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 26 6 6 7 5 5 12 4 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 11 11 32 7 7 7 11 11 34 12 12 13 8 8 8 9 9 36 4 4 10 10 10 10 16 16 38 12 12 12 17 17 40 3 3 3 19 19 42 13 13 13 17 17 44 14 14 14 16 16 46 5 5 10 15 15 15 20 20 48 1 1 18 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 2 2 2 54 54 55 2 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 7 15 15 12 21 21 18 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 13 18 18 9 36 37 36 37 37 10 14 14 16 38 39 38 39 39 17 40 41 40 41 41 19 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 10 20 20 20 48 49 48 49 49 18 19 19 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 24 25 25 54 55 56 55 56 56 117.9806 110.9256 110.9144 110.3655 111.5056 120.6215 127.8648 106.5503 109.9416 112.696 107.7332 109.9004 109.4673 106.9991 109.8774 107.6828 112.7491 109.3818 109.8969 107.1493 111.0472 109.71 109.241 110.6008 109.5691 106.5614 111.1194 109.2135 109.6731 109.565 110.6015 106.5528 123.5211 105.9857 130.4777 109.8192 110.2132 110.1695 110.1985 110.1712 106.2147 106.1323 128.6352 125.232 110.51 110.2908 109.4057 111.0335 110.6627 104.7907 109.0992 111.4053 110.0088 110.1323 109.7503 106.4127 108.8698 113.661 109.4309 110.0286 108.7544 105.9732 112.1606 109.5856 109.3649 109.7775 109.5854 106.1881 112.2111 109.4831 109.3025 109.934 109.3652 106.3721 109.8253 123.4682 126.7034 111.9731 109.7898 111.214 109.6705 110.1858 103.6871 120.6676 123.0681 116.2638 119.499 119.5627 120.9354 119.6085 120.2817 120.1071 119.8308 120.0376 120.1301 119.0481 121.62 119.3295 118.8264 119.6143 121.5591 112.5485 125.7154 121.7361 101.6315 110.3551 110.3479 110.9514 110.9853 112.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 27 27 26 26 26 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 12 21 5 5 21 21 5 5 12 12 4 4 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 13 13 18 18 12 12 12 18 18 18 12 12 13 13 4 4 4 10 10 10 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 5 5 10 10 15 15 48 48 49 49 4 4 23 23 4 4 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 2 2 2 2 2 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 4 4 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 5 5 12 12 12 12 21 21 21 21 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 24 25 54 55 56 8 28 29 8 28 29 9 30 31 9 30 31 19 42 43 19 42 43 18 18 10 14 10 14 22 23 22 23 10 20 11 32 33 11 32 33 11 32 33 11 34 35 11 34 35 11 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 4 14 4 14 16 38 39 16 38 39 5 20 5 20 17 40 41 17 40 41 17 44 45 17 44 45 17 44 45 16 46 47 16 46 47 16 46 47 20 48 49 20 48 49 20 48 49 14 46 47 14 46 47 14 46 47 1 19 1 19 1 18 1 18 1 18 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 2 25 2 25 2 24 2 24 179.132 -0.848 -179.6333 -61.874 62.5717 59.7829 -63.1891 179.0073 -177.1934 59.8347 -57.969 -59.7147 -178.7699 63.243 176.9454 57.8902 -60.0969 79.557 -43.462 -161.7012 -157.0965 79.8845 -38.3548 -0.2895 -179.3295 0.1788 -179.5519 179.1323 -0.5983 -136.3313 43.0547 44.8 -135.8139 0.2869 -179.113 -57.517 179.9132 63.4425 67.084 -55.4858 -171.9564 -175.675 61.7552 -54.7155 57.4555 -63.527 -179.9506 175.4629 54.4805 -61.9432 -67.1662 171.8513 55.4277 55.1691 176.7562 -66.3557 177.2219 -61.1909 55.6971 -65.5971 55.9901 172.8781 -55.1814 -176.7774 66.3424 65.5942 -56.0018 -172.882 -177.2373 61.1667 -55.7135 -178.6982 1.0442 0.0034 179.7457 -14.5153 -137.6676 107.5725 167.1259 43.9735 -70.7863 -0.1799 179.1957 178.3969 -2.2275 163.461 41.6606 -76.0969 -16.2222 -138.0226 104.2199 43.6148 165.8034 -78.175 166.3348 -71.4765 44.5451 -77.7313 44.4574 160.479 45.1514 167.5013 -76.3492 167.7189 -69.9311 46.2183 -75.4493 46.9006 163.0501 168.7238 46.6547 -67.5135 -66.1057 171.8253 57.6571 49.5587 -72.5103 173.3215 -61.8929 176.0135 59.5718 176.0277 53.9341 -62.5076 59.7707 -62.3229 -178.7646 174.9379 -5.317 -4.3579 175.3871 -4.0924 176.1693 118.0449 -61.6935 -128.4301 51.8316 -179.1438 1.4592 1.4788 -177.9182 179.4999 -0.9503 -1.1231 178.4267 -0.8451 179.7306 178.553 -0.8714 0.1468 179.9552 -179.4026 0.4058 179.8976 -0.1215 -0.6647 179.3162 -179.5464 0.4753 0.6491 -179.3292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18580 LenP2D= 55362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.65D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00256 0.00462 0.00501 0.00528 0.00544 0.00564 0.00663 0.00802 0.01011 0.01041 0.01289 0.01314 0.01505 0.01532 0.01568 0.01739 0.01836 0.01977 0.02002 0.02048 0.02056 0.02075 0.02093 0.02108 0.02112 0.02129 0.02155 0.02809 0.02943 0.02961 0.03278 0.03926 0.03995 0.04181 0.04196 0.04343 0.04370 0.04438 0.04445 0.04817 0.04890 0.04985 0.05238 0.05344 0.05416 0.05466 0.05811 0.05869 0.06054 0.06199 0.06630 0.07361 0.07857 0.07958 0.07984 0.08067 0.08127 0.08491 0.08883 0.08977 0.09056 0.09139 0.09191 0.09256 0.09301 0.09609 0.09986 0.10601 0.11236 0.11959 0.12166 0.12398 0.12800 0.13277 0.15126 0.15784 0.15830 0.15982 0.16000 0.16004 0.16032 0.16077 0.16515 0.18404 0.18798 0.19606 0.20955 0.21387 0.22041 0.22276 0.23111 0.23504 0.24173 0.24413 0.24910 0.24977 0.25027 0.25157 0.25522 0.25641 0.26391 0.27410 0.27490 0.27681 0.27957 0.28041 0.28362 0.28711 0.29218 0.30750 0.31120 0.31853 0.32043 0.32145 0.32238 0.32281 0.32360 0.32421 0.32441 0.32472 0.32511 0.32518 0.32536 0.32713 0.32750 0.32769 0.32814 0.32874 0.33019 0.33040 0.33068 0.33122 0.33134 0.33192 0.33229 0.33289 0.33657 0.33865 0.34314 0.34385 0.34446 0.34621 0.34722 0.34912 0.35205 0.35876 0.38232 0.39065 0.39718 0.40160 0.41327 0.41880 0.44104 0.44505 0.45323 0.46041 0.47848 0.48993 0.49669 0.52938 0.89146 RFO step: Lambda=-7.58551267D-08. 1 2 3 0.00166252 0.00000258 0.00000000 0.00000107 0.00000004 0.00000004 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 R52 R53 R54 R55 R56 R57 R58 R59 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.40316 2.64814 2.76974 2.80811 2.80932 2.80671 2.62661 2.65658 2.71073 2.60232 2.91458 2.12516 2.08765 2.91397 2.09026 2.12395 2.92087 2.09271 2.09269 2.92118 2.09272 2.09248 2.64797 2.85085 2.71642 2.09136 2.09789 2.84753 2.93258 2.08731 2.09452 2.93634 2.09168 2.09696 2.90582 2.11696 2.08747 2.92767 2.08995 2.09537 2.09032 2.09344 2.79585 2.88806 2.09653 2.08863 2.68090 2.67157 2.65498 2.06475 2.66330 2.06514 2.67802 2.06709 2.68037 2.06686 2.07800 2.09252 2.09257 2.05165 1.93608 1.96787 1.94267 1.95346 2.06696 2.26180 1.82466 1.94355 1.93116 1.89962 1.90412 1.91339 1.87055 1.94250 1.88730 1.93861 1.92148 1.90155 1.87108 1.93490 1.90845 1.89727 1.93209 1.91048 1.87950 1.93267 1.89676 1.90968 1.91070 1.93271 1.88023 2.15200 1.84270 2.28827 1.91725 1.93067 1.90846 1.93087 1.90827 1.86750 1.85999 2.23649 2.18490 1.92815 1.92356 1.90943 1.94121 1.92446 1.83485 1.89821 1.94143 1.93389 1.92841 1.89981 1.86175 1.96085 1.95305 1.88868 1.91271 1.88989 1.85434 1.95071 1.91222 1.91306 1.91897 1.90130 1.86558 1.94648 1.90368 1.90844 1.92540 1.90689 1.87137 1.94393 2.10442 2.23484 1.96899 1.90020 1.97148 1.88889 1.89070 1.83739 2.09716 2.13303 2.05289 2.11758 2.07790 2.08741 2.09606 2.10596 2.08077 2.10313 2.07291 2.10711 2.09897 2.11305 2.07105 2.08986 2.07776 2.11555 2.01438 2.17807 2.09072 1.83424 1.94277 1.94233 1.91460 1.91451 1.91389 3.13143 -0.00462 -3.13675 -1.06534 1.07535 1.02511 -1.09578 3.13638 -3.06581 1.09648 -0.95454 -1.02883 -3.14141 1.09324 3.04806 0.93548 -1.11306 1.22592 -0.93445 -2.97169 -2.86857 1.25425 -0.78299 -0.00634 -3.10514 0.00858 -3.07051 3.10133 0.02224 -2.63139 0.48396 0.56173 -2.60611 0.00170 -3.13750 -0.98615 -3.12111 1.11458 1.15040 -0.98456 -3.03205 -3.08933 1.05888 -0.98860 0.99256 -1.10675 3.12768 3.08501 0.98570 -1.06306 -1.15094 3.03294 0.98418 0.93828 3.07486 -1.15593 3.05942 -1.08718 0.96521 -1.15458 0.98200 3.03439 -0.94118 -3.07765 1.15315 1.14979 -0.98667 -3.03906 -3.06280 1.08392 -0.96846 -3.12797 -0.04652 -0.00696 3.07449 -0.19700 -2.34925 1.92470 2.97091 0.81866 -1.19058 0.00338 -3.14084 3.12214 -0.02208 2.80038 0.67265 -1.39524 -0.26789 -2.39562 1.81967 0.75322 2.88472 -1.35651 2.89520 -1.25649 0.78547 -1.35956 0.77193 2.81389 0.81987 2.95080 -1.29102 2.95550 -1.19676 0.84461 -1.28880 0.84213 2.88350 2.91020 0.81303 -1.22137 -1.19032 2.99570 0.96130 0.82533 -1.27184 2.97694 -1.11653 3.04830 0.99526 3.03903 0.92068 -1.13236 1.00002 -1.11833 3.11181 3.13899 -0.01719 0.00024 3.12724 -0.18293 2.97358 1.92072 -1.20596 -2.37877 0.77774 3.13810 0.02743 0.02289 -3.08778 -3.13121 0.00114 -0.01540 3.11695 -0.01284 -3.13758 3.09828 -0.02646 -0.00214 -3.13963 -3.13432 0.01138 -3.14116 -0.00481 -0.01601 3.12034 -3.13507 0.01229 0.00232 -3.13350 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00004 -0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 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0.00000 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00007 -0.00002 -0.00004 -0.00012 -0.00008 -0.00014 0.00010 -0.00006 -0.00002 0.00013 0.00005 -0.00007 0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00006 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00011 -0.00015 0.00007 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00008 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00012 0.00026 0.00003 0.00002 -0.00004 0.00001 -0.00008 -0.00007 0.00016 0.00003 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00010 -0.00005 0.00002 -0.00011 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00008 0.00002 0.00005 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00006 0.00002 0.00005 -0.00005 0.00008 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0.00009 0.00008 0.00004 0.00008 0.00008 0.00003 0.00001 0.00005 0.00007 -0.00001 0.00003 0.00005 0.00001 0.00005 0.00007 -0.00024 0.00038 -0.00066 -0.00005 -0.00030 -0.00045 -0.00039 0.00024 0.00009 0.00015 0.00061 0.00051 0.00015 0.00004 0.00052 0.00036 0.00040 -0.00023 -0.00039 -0.00035 0.00014 0.00017 0.00013 0.00027 0.00030 0.00026 0.00022 0.00025 0.00022 0.00002 0.00002 0.00004 0.00015 0.00015 0.00017 0.00018 0.00017 0.00019 0.00053 0.00076 0.00092 0.00068 0.00091 0.00107 0.00051 0.00074 0.00090 0.00001 -0.00003 0.00001 -0.00002 -0.00007 -0.00002 0.00001 -0.00003 0.00001 -0.00030 -0.00067 -0.00019 -0.00056 -0.00285 -0.00247 -0.00309 -0.00271 -0.00308 -0.00271 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00005 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 2.40322 2.64812 2.76971 2.80800 2.80924 2.80657 2.62671 2.65653 2.71072 2.60246 2.91463 2.12509 2.08768 2.91399 2.09030 2.12392 2.92084 2.09271 2.09268 2.92116 2.09271 2.09247 2.64795 2.85081 2.71636 2.09137 2.09787 2.84748 2.93254 2.08732 2.09453 2.93629 2.09168 2.09697 2.90588 2.11697 2.08749 2.92770 2.08995 2.09538 2.09031 2.09345 2.79574 2.88791 2.09660 2.08862 2.68093 2.67153 2.65497 2.06476 2.66331 2.06515 2.67804 2.06706 2.68029 2.06684 2.07800 2.09248 2.09253 2.05166 1.93620 1.96813 1.94271 1.95348 2.06692 2.26181 1.82458 1.94348 1.93132 1.89964 1.90409 1.91335 1.87049 1.94252 1.88733 1.93870 1.92143 1.90157 1.87098 1.93492 1.90846 1.89724 1.93207 1.91048 1.87950 1.93265 1.89675 1.90967 1.91070 1.93273 1.88024 2.15192 1.84272 2.28831 1.91725 1.93064 1.90850 1.93088 1.90829 1.86747 1.86001 2.23645 2.18496 1.92818 1.92361 1.90938 1.94129 1.92440 1.83480 1.89822 1.94148 1.93378 1.92850 1.89976 1.86175 1.96093 1.95322 1.88868 1.91255 1.88983 1.85431 1.95072 1.91224 1.91305 1.91898 1.90130 1.86555 1.94643 1.90375 1.90846 1.92539 1.90689 1.87134 1.94394 2.10436 2.23488 1.96895 1.90008 1.97151 1.88880 1.89100 1.83731 2.09711 2.13291 2.05307 2.11755 2.07789 2.08745 2.09604 2.10589 2.08085 2.10312 2.07291 2.10711 2.09889 2.11309 2.07109 2.08981 2.07783 2.11554 2.01431 2.17804 2.09083 1.83420 1.94277 1.94232 1.91459 1.91450 1.91396 3.13133 -0.00469 -3.13654 -1.06517 1.07560 1.02504 -1.09588 3.13624 -3.06553 1.09673 -0.95434 -1.02877 -3.14131 1.09339 3.04766 0.93511 -1.11336 1.22624 -0.93410 -2.97140 -2.86786 1.25499 -0.78231 -0.00647 -3.10508 0.00909 -3.07063 3.10163 0.02190 -2.63035 0.48501 0.56299 -2.60484 0.00140 -3.13770 -0.98613 -3.12111 1.11460 1.15057 -0.98441 -3.03189 -3.08927 1.05893 -0.98855 0.99246 -1.10683 3.12759 3.08491 0.98562 -1.06314 -1.15118 3.03271 0.98395 0.93834 3.07491 -1.15593 3.05951 -1.08710 0.96525 -1.15450 0.98207 3.03442 -0.94117 -3.07760 1.15322 1.14978 -0.98664 -3.03901 -3.06279 1.08397 -0.96839 -3.12821 -0.04615 -0.00762 3.07444 -0.19730 -2.34970 1.92431 2.97114 0.81875 -1.19043 0.00400 -3.14032 3.12229 -0.02203 2.80089 0.67301 -1.39484 -0.26813 -2.39601 1.81932 0.75336 2.88489 -1.35638 2.89547 -1.25619 0.78573 -1.35934 0.77219 2.81411 0.81989 2.95082 -1.29098 2.95565 -1.19660 0.84478 -1.28862 0.84231 2.88369 2.91073 0.81379 -1.22046 -1.18964 2.99661 0.96236 0.82584 -1.27109 2.97784 -1.11652 3.04827 0.99527 3.03901 0.92061 -1.13238 1.00003 -1.11837 3.11182 3.13869 -0.01786 0.00005 3.12669 -0.18577 2.97111 1.91763 -1.20867 -2.38185 0.77503 3.13810 0.02739 0.02289 -3.08783 -3.13120 0.00116 -0.01539 3.11698 -0.01286 -3.13758 3.09830 -0.02643 -0.00215 -3.13963 -3.13433 0.01137 -3.14109 -0.00477 -0.01596 3.12036 -3.13512 0.01227 0.00227 -3.13352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.008522 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.485918e-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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 21 21 22 22 23 23 24 24 25 25 27 27 27 20 26 27 6 7 15 5 12 21 18 8 28 29 9 30 31 11 32 33 11 34 35 12 13 18 36 37 14 16 38 39 17 40 41 19 42 43 17 44 45 46 47 20 20 48 49 22 23 24 50 25 51 26 52 26 53 54 55 56 1.2717 1.4013 1.4657 1.486 1.4866 1.4852 1.3899 1.4058 1.4345 1.3771 1.5423 1.1246 1.1047 1.542 1.1061 1.1239 1.5457 1.1074 1.1074 1.5458 1.1074 1.1073 1.4012 1.5086 1.4375 1.1067 1.1102 1.5068 1.5519 1.1046 1.1084 1.5538 1.1069 1.1097 1.5377 1.1202 1.1046 1.5493 1.106 1.1088 1.1061 1.1078 1.4795 1.5283 1.1094 1.1053 1.4187 1.4137 1.405 1.0926 1.4094 1.0928 1.4171 1.0939 1.4184 1.0937 1.0996 1.1073 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 26 6 6 7 5 5 12 4 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 11 11 32 7 7 7 11 11 34 12 12 13 8 8 8 9 9 36 4 4 10 10 10 10 16 16 38 12 12 12 17 17 40 3 3 3 19 19 42 13 13 13 17 17 44 14 14 14 16 16 46 5 5 10 15 15 15 20 20 48 1 1 18 4 4 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 2 2 2 54 54 55 2 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 7 15 15 12 21 21 18 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 13 18 18 9 36 37 36 37 37 10 14 14 16 38 39 38 39 39 17 40 41 40 41 41 19 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 10 20 20 20 48 49 48 49 49 18 19 19 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 24 25 25 54 55 56 55 56 56 117.5509 110.9291 112.7507 111.307 111.9252 118.428 129.5913 104.5451 111.3571 110.6471 108.8399 109.0978 109.6292 107.1744 111.2973 108.1345 111.0741 110.0927 108.951 107.2052 110.8613 109.346 108.7057 110.7004 109.4622 107.6874 110.7338 108.6762 109.4163 109.4748 110.7362 107.7293 123.3003 105.5788 131.1079 109.8504 110.6195 109.3469 110.6306 109.3357 107.0 106.5698 128.1413 125.1856 110.4751 110.212 109.4021 111.2231 110.2633 105.1289 108.7592 111.2357 110.8037 110.4895 108.8511 106.6707 112.3484 111.9017 108.2132 109.5903 108.2827 106.2461 111.7677 109.5621 109.6101 109.9491 108.9366 106.89 111.525 109.0726 109.3453 110.3175 109.2569 107.2214 111.379 120.5742 128.0466 112.8151 108.8734 112.9577 108.2257 108.3289 105.2748 120.1586 122.2138 117.6221 121.3287 119.0548 119.5996 120.0951 120.6623 119.2192 120.5008 118.7688 120.7283 120.2618 121.0686 118.6627 119.7404 119.047 121.2121 115.4155 124.7945 119.7892 105.0944 111.3125 111.2871 109.6985 109.6934 109.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 27 27 26 26 26 7 7 7 15 15 15 6 6 6 15 15 15 6 6 6 7 7 7 12 21 5 5 21 21 5 5 12 12 4 4 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 13 13 18 18 12 12 12 18 18 18 12 12 13 13 4 4 4 10 10 10 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 5 5 10 10 15 15 48 48 49 49 4 4 23 23 4 4 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 2 2 2 2 2 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 4 4 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 5 5 12 12 12 12 21 21 21 21 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 24 25 54 55 56 8 28 29 8 28 29 9 30 31 9 30 31 19 42 43 19 42 43 18 18 10 14 10 14 22 23 22 23 10 20 11 32 33 11 32 33 11 32 33 11 34 35 11 34 35 11 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 4 14 4 14 16 38 39 16 38 39 5 20 5 20 17 40 41 17 40 41 17 44 45 17 44 45 17 44 45 16 46 47 16 46 47 16 46 47 20 48 49 20 48 49 20 48 49 14 46 47 14 46 47 14 46 47 1 19 1 19 1 18 1 18 1 18 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 2 25 2 25 2 24 2 179.4178 -0.2647 -179.7228 -61.0394 61.6131 58.7342 -62.7838 179.7011 -175.6582 62.8238 -54.6913 -58.9476 -179.9897 62.6378 174.641 53.5989 -63.7736 70.2401 -53.5398 -170.2652 -164.3569 71.8632 -44.8621 -0.3631 -177.9112 0.4915 -175.9273 177.6932 1.2745 -150.7673 27.729 32.1847 -149.319 0.0972 -179.7652 -56.5021 -178.8267 63.861 65.9133 -56.4113 -173.7236 -177.0058 60.6696 -56.6428 56.8697 -63.4118 179.2028 176.758 56.4765 -60.9089 -65.9438 173.7747 56.3893 53.7596 176.1766 -66.2302 175.2921 -62.2909 55.3023 -66.1526 56.2643 173.8576 -53.9258 -176.3362 66.0708 65.8782 -56.5322 -174.1252 -175.4853 62.1043 -55.4887 -179.2194 -2.6656 -0.3987 176.1551 -11.2873 -134.6021 110.277 170.2204 46.9056 -68.2153 0.1938 -179.9567 178.8856 -1.2648 160.4498 38.5401 -79.9414 -15.3492 -137.259 104.2595 43.1565 165.2822 -77.7224 165.8829 -71.9914 45.004 -77.8971 44.2286 161.224 46.9752 169.0685 -73.97 169.3376 -68.569 48.3925 -73.8427 48.2506 165.2122 166.7419 46.5833 -69.9796 -68.2003 171.6411 55.0782 47.2877 -72.8709 170.5662 -63.9727 174.6546 57.0241 174.1239 52.7511 -64.8794 57.297 -64.0757 178.2938 179.8511 -0.9849 0.0138 179.1778 -10.4808 170.3735 110.0491 -69.0966 -136.2933 44.5611 179.7999 1.5715 1.3117 -176.9168 -179.4053 0.0656 -0.8826 178.5883 -0.7354 -179.77 177.5185 -1.5161 -0.1228 -179.8874 -179.5833 0.6522 -179.975 -0.2755 -0.9174 178.7821 -179.6261 0.7043 0.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 338.2542999999998 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0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00276 0.00008 0.00009 0.00001 -0.00025 -0.00020 -0.00094 0.00023 -0.00190 0.00076 -0.00013 0.00015 -0.00221 0.00085 0.00770 -0.00565 0.00676 0.00368 -0.01488 0.00217 0.00041 0.01444 0.00100 0.02736 -0.03620 0.00066 0.01212 0.02407 0.00228 0.00303 0.10761 -0.00567 0.01754 -0.00628 0.01056 -0.01033 -0.01031 -0.00341 0.01520 0.01952 0.01712 -0.01101 0.00873 0.01501 -0.01736 -0.03045 0.03315 -0.05200 0.03272 -0.05459 0.00107 -0.00417 0.00841 -0.00385 -0.02302 -0.07997 0.00593 0.10782 0.01099 -0.03781 0.01071 -0.00177 0.00169 0.00215 -0.00117 0.01424 0.04069 0.06081 0.02793 -0.08675 0.04253 0.00061 0.04687 -0.03869 0.09489 0.05593 -0.22413 -0.00410 -0.03953 -1.14410 -0.12237 0.13857 -0.35544 -0.18329 -0.02683 -0.03431 0.08631 -0.04972 0.07383 0.13132 0.08349 0.02291 -0.01204 0.07422 -0.52428 -0.27397 -0.31283 0.08897 0.23012 -0.09776 0.27015 -1.61789 -0.62849 -0.04799 -0.14067 -0.12532 0.24261 -0.37197 -0.10916 -0.37243 -0.26919 -0.06391 -0.02161 -0.03996 -0.04203 0.00961 -0.00390 -0.29917 0.04809 -0.24125 0.22835 0.05606 -0.08167 0.02171 -0.05243 -0.03963 0.09841 0.03115 0.16557 -0.03506 0.05827 0.02629 -0.06967 0.02271 -0.00067 0.04486 0.01209 0.12446 0.02007 -0.03641 0.04619 -0.07519 -0.11721 -0.02675 -0.01894 0.09321 0.21892 -0.00463 -0.02951 0.05622 -0.20641 -0.01919 0.04837 0.10014 0.05340 -0.06706 -0.13075 0.04400 -0.03181 -0.03626 -0.06205 0.05773 0.02978 -0.04014 -0.09720 -0.07381 -0.01661 -0.04037 -0.08421 -0.11176 -0.13462 -0.14001 -0.01212 -0.14879 0.12120 0.00931 -0.06535 0.09583 -0.00423 0.06165 -0.01669 0.02257 -0.03029 0.02989 0.10940 0.05918 0.03364 -0.12044 -0.00132 -0.30213 0.10320 0.20385 -0.01250 -0.01238 -0.03963 0.08976 0.02482 0.01032 0.01430 -0.05541 -0.07359 -0.01075 -0.01665 0.13709 -0.09103 -0.30836 -0.28204 0.78015 -0.14671 0.01486 -0.10735 -0.01465 -1.13073 -0.57490 0.46041 -0.30096 0.43995 -0.12648 -0.16750 -0.23776 0.11593 0.08078 -0.06535 0.10061 -0.14516 -0.01063 -0.00866 0.05325 0.02865 0.07271 -0.17450 0.14797 0.09967 -0.18331 0.59202 1.97112 -0.09649 -0.18602 -0.31758 -0.47258 0.02216 0.38510 -0.19249 -0.06572 -0.13764 0.13505 0.10206 -0.03917 0.03453 0.04867 -0.08094 -0.07878 -0.05847 0.01317 0.14717 0.04048 -0.09613 -0.05006 0.03308 0.06007 0.01656 0.00927 -0.23240 0.01821 -0.00796 -0.05274 -0.04279 0.07098 -0.00028 0.09872 0.02673 -0.02069 0.01386 0.42118 -0.00147 -0.00158 0.00326 -0.17703 0.01286 -0.00352 -0.02457 0.00068 0.00060 0.00178 0.00430 -0.00427 -0.00272 -0.00073 0.00028 0.00039 -0.00097 -0.00333 -0.01701 0.00319 -0.00970 -0.00363 0.00028 -0.00005 -0.00004 0.05044 0.00505 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 3.8968 2.7393 0.7845 4.8274 -147.2186 -145.2565 -158.6161 -0.8911 4.5641 5.2400 3.1451 5.1072 -8.2523 -0.8911 4.5641 5.2400 40.6040 91.1697 18.9179 133.4497 38.5627 4.8730 19.4848 -4.1043 41.3890 35.3981 -15356.9536 -5725.8458 -518.2150 103.6096 -45.8031 337.7686 111.8852 -87.6196 16.1880 -3306.5483 -2655.1601 -1119.9927 116.3888 100.2905 8.3411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:27,11,16,17,8,9,13,14,22,23,24,25,19,6,7,15,21,26,10,12,20,18,5,3,4,1,2/E:(5,6)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:56O1ONNN2CCCCC3CC3CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;;s8s9;s4s10;s10;s12;s3;s13;s14s16;s5s10;s15;s1s18s19;s4;s21;s21;s22;s23;s2s24s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2003603 0.0866689 0.0616319 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= 304 304 304 304 304 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18533 LenP2D= 55187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1168.34393627976 -1167.95403621085 0.389900068908 -1168.31434700418 -0.360310793333 -1168.48121535784 -0.166868353655 -1168.77640520219 -0.295189844350 -1168.83609181127 -0.059686609084 -1168.84955986330 -0.013468052031 -1168.85440527152 -0.004845408212 -1168.85470137207 -0.000296100551 -1168.85475982739 -0.000058455328 -1168.85476258653 -0.000002759136 -1168.85432066856 0.000441917967 -1168.85432844171 -0.000007773152 -1168.85432466515 0.000003776565 -1168.85432930581 -0.000004640658 -1168.85432943680 -0.000000130988 -1168.85432943840 -0.000000001607 -1168.85432943875 -0.000000000348 -1168.85432943878 -0.000000000031 -1168.85432943880 -0.000000000015 -1168.85432944 20 1.163737612917e+03 -7.422754411572e+03 2.739532935123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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. 1.53312028e+00 1.07771322e+00 3.08631197e-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 50 51 52 53 54 55 56 8 8 7 7 7 6 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 1 1 1 1 1 -0.031224296 -0.072904670 -0.002257984 0.009850579 0.005899771 -0.003268162 -0.008827590 -0.012331378 -0.010619167 0.017339776 -0.010317591 -0.000262584 -0.027576974 0.017156386 0.000178374 0.008995906 0.004222224 0.011309852 0.007448893 0.004943421 0.009237480 0.003775976 0.004413542 -0.002675317 -0.003633966 -0.002340205 0.004916533 0.004185545 0.011248335 -0.000997306 -0.003708482 0.004995584 0.000659660 -0.011616245 0.002038860 -0.001921794 -0.009090665 -0.014661025 -0.001276804 0.012369817 0.002063912 0.000139474 0.001831378 0.005637585 0.012342201 0.000091180 -0.006724916 -0.001849883 0.004149279 -0.003405062 0.003766165 0.010190155 -0.001385944 0.001719291 -0.005762879 0.010001918 -0.000614693 0.037674727 0.069096450 0.001258102 -0.010201498 -0.009864806 0.001013048 -0.002557542 -0.009455456 -0.001411518 -0.009538553 -0.005020441 0.002638185 0.000118776 0.001223561 0.000749561 -0.000651963 0.005442442 0.002081781 0.007958698 -0.007185335 -0.008595793 0.011947711 0.000589759 -0.007516402 -0.003730142 -0.004455570 -0.002850862 -0.003556285 -0.000756030 0.000157371 0.000526144 0.001338267 -0.003131926 -0.001559860 -0.001578613 -0.005587908 -0.000063520 0.000646119 -0.002594829 -0.000025493 -0.001902531 0.000171055 0.001392869 -0.000699416 -0.001263638 -0.002233111 -0.001320879 -0.000018883 -0.000624066 0.001311434 0.000450513 -0.000236836 -0.002072774 -0.001939640 0.003364112 0.001171591 0.003417813 0.000894263 -0.000706849 -0.001217053 0.000303859 -0.000266303 -0.001211192 0.001165813 -0.001534984 0.001025027 -0.002500979 0.000583725 -0.003094528 0.000407970 0.005646246 -0.002754421 0.000202077 -0.000537307 0.000421740 0.000920804 0.001007329 -0.000963185 0.001092920 0.000233051 -0.000482168 -0.000994957 0.000407651 0.000137154 -0.001615315 -0.003735084 -0.002772804 0.001631538 -0.003485586 0.001274191 -0.000457000 -0.001218420 -0.001122214 -0.000278341 -0.002039453 -0.000774352 0.002323389 0.001388265 -0.001133506 -0.000615041 0.004168084 0.002829088 -0.001499083 0.006739324 0.004652837 -0.006397274 0.006187877 0.000855591 -0.001376197 0.002103916 0.008778429 0.072904670 0.010239022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.86773235319 -1168.86774157736 -0.000009224170 -1168.86783875697 -0.000097179612 -1168.86784040103 -0.000001644057 -1168.86783784266 0.000002558364 -1168.86784681217 -0.000008969506 -1168.86784730674 -0.000000494571 -1168.86784734606 -0.000000039321 -1168.86784734701 -0.000000000942 -1168.86784734697 0.000000000035 -1168.86784734700 -0.000000000026 -1168.86784735 11 1.162989518544e+03 -7.396883667387e+03 2.726931300165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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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105.841325 105.844071 1.162989518544D+03 PT9831.200S 2017-11-20T22:27:25.000+01:00 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 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 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H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13253 0.85916 0.97347 0.88102 1.30024 1.10474 0.95994 0.41122 0.25285 0.36108 1.13233 0.85936 0.94558 0.90150 1.17511 0.98693 1.26711 0.38536 0.16909 0.44032 1.15943 0.83083 0.83126 0.76973 0.92741 0.93582 1.13893 0.08400 0.09536 0.29970 1.15928 0.83084 0.83132 0.77715 0.93657 0.99244 1.11678 0.08640 0.17131 0.41485 1.16002 0.82993 0.89987 0.86202 0.80147 1.10943 0.91703 -0.02981 0.21227 0.29834 1.17434 0.81420 0.73085 0.62986 0.93384 0.84160 0.85202 0.16274 0.06316 0.14377 1.17435 0.81419 0.73159 0.62378 0.79474 0.90144 0.92650 0.05696 0.13271 0.20869 1.17429 0.81423 0.72368 0.62467 0.86264 0.87811 0.91786 0.07907 0.13546 0.19044 1.17429 0.81422 0.72375 0.62378 0.90425 0.86070 0.89349 0.15568 0.07573 0.16640 1.17431 0.81379 0.74618 0.45782 0.89139 0.92004 0.79805 -0.07905 -0.06133 0.22615 1.17431 0.81428 0.72428 0.61264 0.87027 0.88931 0.89275 0.11350 0.15339 0.15319 1.17433 0.81394 0.75130 0.36426 0.94590 0.79324 0.83840 -0.05978 -0.07757 0.21346 1.17424 0.81421 0.72325 0.64083 0.89910 0.85075 0.93293 0.11560 0.11214 0.22316 1.17424 0.81420 0.72254 0.63784 0.87789 0.88407 0.92079 0.14999 0.11125 0.19096 1.17432 0.81417 0.72992 0.63320 0.84945 0.84503 0.93771 0.04617 0.08027 0.23490 1.17430 0.81425 0.72148 0.63660 0.85012 0.90130 0.90255 0.05080 0.18292 0.18570 1.17430 0.81424 0.72142 0.64551 0.90015 0.84878 0.90281 0.14876 0.08412 0.18203 1.17431 0.81374 0.75529 0.48886 0.92183 0.85116 0.83181 -0.01493 0.05624 0.25185 1.17422 0.81409 0.72487 0.64923 0.87725 0.88875 0.92788 0.07833 0.14548 0.23982 1.17463 0.81368 0.78918 0.35421 0.91704 0.87906 0.66237 0.07738 0.01964 0.17162 1.17432 0.81413 0.76097 0.32036 0.87823 0.85070 0.86626 -0.11588 -0.04697 0.08693 1.17435 0.81407 0.75211 0.53562 0.88710 0.93056 0.80876 0.07637 0.12175 0.21618 1.17436 0.81402 0.75157 0.56965 0.93010 0.89031 0.79745 0.18070 0.06851 0.21138 1.17433 0.81410 0.74809 0.56084 0.92189 0.88882 0.81939 0.17984 0.04067 0.21704 1.17431 0.81412 0.74602 0.53550 0.88247 0.92824 0.82702 0.04586 0.13733 0.24345 1.17447 0.81403 0.77710 0.31564 0.85475 0.82986 0.84392 0.00338 -0.07229 0.13196 1.17435 0.81432 0.74843 0.68859 0.96498 0.74662 0.92355 0.21456 0.09378 0.16838 0.50963 0.32613 0.51952 0.26952 0.51731 0.26847 0.51023 0.32499 0.51411 0.29705 0.51223 0.28519 0.51224 0.28500 0.51405 0.29630 0.51580 0.27358 0.51306 0.29866 0.50915 0.24125 0.51000 0.26418 0.51085 0.23986 0.51201 0.27345 0.51076 0.30478 0.51314 0.24966 0.51449 0.27284 0.51333 0.28052 0.51464 0.27485 0.51286 0.27228 0.50233 0.24429 0.50910 0.23789 0.51639 0.23803 0.50993 0.21249 0.51113 0.23487 0.51489 0.23928 0.51275 0.23980 0.51150 0.26465 0.51155 0.26551 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 51 52 53 54 55 56 O O N N N C 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 H H H H H -0.236258 -0.262692 -0.072463 -0.316944 -0.060563 -0.346385 -0.364967 -0.400453 -0.392312 0.112634 -0.397917 0.242521 -0.486199 -0.483782 -0.345151 -0.420015 -0.422115 -0.130157 -0.519929 0.141187 0.410962 -0.316865 -0.388043 -0.365024 -0.334338 0.327176 -0.537558 0.164243 0.210963 0.214222 0.164773 0.188842 0.202586 0.202764 0.189646 0.210622 0.188286 0.249593 0.225821 0.249292 0.214539 0.184458 0.237202 0.212666 0.206156 0.210510 0.214863 0.253380 0.253012 0.245585 0.277578 0.253999 0.245821 0.247442 0.223853 0.222932 0.00000 1.50693282e+00 1.01485499e+00 1.07899226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8302 2.5795 0.2743 4.6260 -152.2004 -142.6813 -161.5788 -5.6014 3.8463 4.8790 -0.0469 9.4722 -9.4253 -5.6014 3.8463 4.8790 28.7601 104.9311 14.4106 134.7457 16.7907 -4.4860 14.3001 -6.3421 31.5758 27.0423 -15362.6137 -5935.1315 -418.8157 38.9368 -8.7709 447.0698 126.5806 1.7431 34.2782 -3400.1787 -2666.3854 -1174.3390 99.6312 109.9072 28.6461 0 -1168.8678473 5.652E-9 2.343E-5 -0.0348646,7.0423486,-7.007484,-4.1645032,2.8596199,3.6274267 C01 [X(C22H29N3O2)] 1.5069328 1.014855 0.1078992 @ 0.000017220 0.000041661 0.000003364 -0.000020339 -0.000013793 0.000014785 0.000021447 0.000011892 -0.000059618 0.000047796 -0.000061084 -0.000006037 -0.000034409 0.000078182 -0.000018271 -0.000024033 -0.000073703 0.000007505 0.000033588 0.000014423 -0.000030372 -0.000029962 0.000005215 0.000011983 0.000001951 0.000011194 -0.000001834 -0.000023959 -0.000009531 -0.000051271 0.000017336 -0.000017360 -0.000006002 0.000014948 0.000017511 0.000055218 0.000048657 0.000033827 -0.000019316 -0.000029965 -0.000018212 0.000028897 -0.000071922 0.000055894 0.000016659 -0.000022705 0.000010334 0.000018470 0.000015027 0.000022291 -0.000017503 -0.000003168 -0.000069475 0.000026504 0.000043569 -0.000102980 -0.000006864 -0.000029345 0.000019246 0.000003392 -0.000029873 0.000027234 0.000003229 0.000017673 0.000009170 -0.000015137 0.000008539 -0.000027488 -0.000006137 0.000037529 -0.000014902 -0.000023962 0.000034938 0.000019712 -0.000005724 -0.000051671 0.000015609 0.000019997 -0.000029499 -0.000007872 0.000001992 0.000017884 0.000027802 0.000017387 0.000015601 0.000009604 -0.000002758 -0.000008660 -0.000014179 0.000010872 -0.000000856 -0.000005936 0.000023043 0.000001180 0.000003133 0.000001600 0.000003232 0.000000434 -0.000001624 -0.000004393 0.000002070 0.000002646 0.000003280 0.000000470 0.000004055 -0.000001507 0.000008063 -0.000005069 -0.000003512 0.000009538 0.000007178 -0.000014520 -0.000008153 0.000006441 -0.000007330 -0.000002661 0.000004780 0.000003923 -0.000001126 -0.000003685 -0.000006140 -0.000001361 -0.000009104 0.000019879 -0.000011575 0.000003960 -0.000004197 -0.000010887 0.000003480 0.000000786 -0.000002484 -0.000005161 -0.000000916 -0.000007667 -0.000002273 -0.000006112 -0.000004017 0.000007658 0.000003021 -0.000004895 0.000005892 0.000009728 0.000021252 0.000005374 -0.000005468 0.000031242 0.000002668 -0.000006352 -0.000001094 0.000003662 -0.000003186 -0.000000925 0.000000310 -0.000009828 -0.000000242 0.000004865 0.000009618 -0.000003715 -0.000006134 0.000003527 -0.000001752 -0.000006364 0.000018475 -0.000006903 -0.000001105 0.000013481 -0.000001027 -0.000016543 338.2542999999998 AuxInfo=1/0/N:27,11,16,17,8,9,13,14,22,23,24,25,19,6,7,15,21,26,10,12,20,18,5,3,4,1,2/E:(5,6)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:56O1ONNN2CCCCC3CC3CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;;s8s9;s4s10;s10;s12;s3;s13;s14s16;s5s10;s15;s1s18s19;s4;s21;s21;s22;s23;s2s24s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210664 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:27,11,16,17,8,9,13,14,22,23,24,25,19,6,7,15,21,26,10,12,20,18,5,3,4,1,2/E:(5,6)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:56O1ONNN2CCCCC3CC3CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;;s8s9;s4s10;s10;s12;s3;s13;s14s16;s5s10;s15;s1s18s19;s4;s21;s21;s22;s23;s2s24s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13652.inp" -scrdir="/scratch/" chk=000210664-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 000210664 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 16 16 14 14 14 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 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 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 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| 0.000113 0.000026 0.014930 0.004887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.693305e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2338.0949457651 328 764 328 99 99 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 56 56 56 1.00e+00 60 F C22H29N3O2 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 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:27,11,16,17,8,9,13,14,22,23,24,25,19,6,7,15,21,26,10,12,20,18,5,3,4,1,2/E:(5,6)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:56O1ONNN2CCCCC3CC3CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;;s8s9;s4s10;s10;s12;s3;s13;s14s16;s5s10;s15;s1s18s19;s4;s21;s21;s22;s23;s2s24s25;s2;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2003602 0.0866689 0.0616319 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= 24310 NPrTT= 122919 LenC2= 18533 LenP2D= 55187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 306 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1168.36686868536 -1167.88291305901 0.483955626342 -1168.27646554024 -0.393552481230 -1168.49914785157 -0.222682311325 -1168.82458998289 -0.325442131318 -1168.85340059612 -0.028810613232 -1168.86391912398 -0.010518527866 -1168.86744804129 -0.003528917302 -1168.86770969077 -0.000261649488 -1168.86776262320 -0.000052932426 -1168.86776689775 -0.000004274551 -1168.86783201948 -0.000065121732 -1168.86783955223 -0.000007532752 -1168.86783523376 0.000004318479 -1168.86784054947 -0.000005315718 -1168.86784071496 -0.000000165485 -1168.86784071951 -0.000000004547 -1168.86784071982 -0.000000000316 -1168.86784071986 -0.000000000035 -1168.86784071989 -0.000000000034 -1168.86784072 20 1.162989557158e+03 -7.396883624537e+03 2.726931280894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 402653184 MDV= 402431839 LenX= 402431839 LenY= 402323814 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652292 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= 610000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 6.21D+02 1.26D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.63D+02 3.18D+00. 168 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 6.51D-01 4.39D-02. 168 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 3.57D-04 1.41D-03. 92 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 5.79D-08 1.72D-05. 10 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 5.41D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.55D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 776 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.033 -39.270 332.050 13.766 7.501 165.824 570.167 -101.545 574.021 42.900 23.096 297.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10544.400S 2017-11-20T23:11:38.000+01:00 -18.80222 -18.74048 -14.08728 -14.02431 -13.97304 -9.97856 -9.97540 -9.95890 -9.95759 -9.94366 -9.92497 -9.92306 -9.91928 -9.91842 -9.91721 -9.91616 -9.90792 -9.90294 -9.90257 -9.90224 -9.90162 -9.89531 -9.89429 -9.88637 -9.88163 -9.88051 -9.87958 -0.97797 -0.96940 -0.93308 -0.82604 -0.80671 -0.76859 -0.76162 -0.71297 -0.70305 -0.69205 -0.68776 -0.67988 -0.66947 -0.66501 -0.64049 -0.60342 -0.58433 -0.57329 -0.56974 -0.55004 -0.54658 -0.52947 -0.51906 -0.49884 -0.48649 -0.47796 -0.47424 -0.46100 -0.44311 -0.43393 -0.42197 -0.42103 -0.41419 -0.41184 -0.40189 -0.39844 -0.39126 -0.38777 -0.38678 -0.38418 -0.38120 -0.37038 -0.36731 -0.36628 -0.36226 -0.35891 -0.35548 -0.35001 -0.34387 -0.33633 -0.33157 -0.32508 -0.32443 -0.32074 -0.30036 -0.29321 -0.29097 -0.28984 -0.28963 -0.28742 -0.28396 -0.28365 -0.26981 -0.25991 -0.25738 -0.24489 -0.24009 -0.23566 -0.21062 -0.19233 -0.18989 -0.15060 -0.08145 -0.05072 -0.04063 -0.00255 0.03517 0.05683 0.07569 0.08326 0.08359 0.08930 0.09466 0.09672 0.10102 0.10357 0.10946 0.11300 0.11698 0.11918 0.12045 0.13422 0.13655 0.13791 0.14332 0.14442 0.14865 0.15086 0.15370 0.15897 0.16046 0.16099 0.16375 0.16808 0.17003 0.17184 0.17756 0.18091 0.18662 0.18796 0.19075 0.19515 0.20009 0.20267 0.20728 0.20978 0.21133 0.21232 0.21683 0.21783 0.22205 0.22344 0.22555 0.23791 0.24437 0.24691 0.24996 0.25335 0.26047 0.26310 0.26525 0.27126 0.27528 0.28174 0.28264 0.28509 0.28676 0.29116 0.29581 0.30486 0.30564 0.30815 0.31237 0.31552 0.32428 0.32677 0.33220 0.33773 0.33976 0.34534 0.35256 0.35628 0.36121 0.36834 0.36964 0.37557 0.37908 0.38019 0.38241 0.38434 0.38852 0.39614 0.40134 0.40814 0.41612 0.41763 0.41895 0.42328 0.42394 0.42535 0.44073 0.44137 0.45111 0.45741 0.46715 0.47311 0.47979 0.48369 0.49069 0.49204 0.49388 0.50244 0.50581 0.51753 0.52515 0.53969 0.54342 0.55380 0.55953 0.56662 0.57120 0.57720 0.58646 0.60531 0.60994 0.61562 0.62565 0.63289 0.64700 0.65183 0.65814 0.68652 0.70315 0.71704 0.73910 0.75008 0.76322 0.77725 0.78487 0.80450 0.81834 0.83231 0.85281 0.85419 0.85699 0.87280 0.88599 0.89364 0.91014 0.91893 0.92889 0.93811 0.94011 0.95268 0.96420 0.96858 0.97553 0.98175 0.98370 1.01283 1.01976 1.02555 1.02901 1.03439 1.03980 1.04463 1.05322 1.06767 1.07198 1.08505 1.09681 1.10400 1.11041 1.11954 1.12235 1.13070 1.14046 1.14646 1.15568 1.15875 1.17235 1.17479 1.18760 1.19323 1.22056 1.22783 1.23117 1.25690 1.26467 1.28890 1.29336 1.30908 1.35334 1.39311 1.40220 1.42946 1.44510 1.48686 1.49668 1.50698 1.56821 1.62382 1.70188 1.78413 22.27655 22.38187 22.50409 22.50450 22.52843 22.53807 22.56461 22.58292 22.59699 22.59952 22.60595 22.61836 22.63141 22.66031 22.67930 22.68243 22.68366 22.69086 22.69954 22.70550 22.76853 22.80662 31.50207 31.57115 31.58061 41.54989 41.56105 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 51 52 53 54 55 56 O O N N N C 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 H H H H H -0.236264 -0.262688 -0.072462 -0.316944 -0.060562 -0.346384 -0.364971 -0.400441 -0.392292 0.112634 -0.397928 0.242545 -0.486210 -0.483796 -0.345162 -0.420026 -0.422100 -0.130168 -0.519924 0.141204 0.410984 -0.316884 -0.388051 -0.365035 -0.334320 0.327162 -0.537558 0.164240 0.210962 0.214223 0.164774 0.188842 0.202583 0.202759 0.189644 0.210621 0.188284 0.249596 0.225823 0.249290 0.214540 0.184459 0.237200 0.212668 0.206158 0.210510 0.214859 0.253378 0.253010 0.245584 0.277585 0.254002 0.245817 0.247442 0.223854 0.222932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.236264 -0.262688 -0.072462 -0.316944 -0.060562 0.028818 0.014026 -0.009015 0.000112 0.112634 0.000977 0.242545 -0.010791 -0.019965 0.076498 -0.001200 0.003268 -0.130168 -0.013536 0.141204 0.410984 -0.071300 -0.110467 -0.111032 -0.088504 0.327162 0.156669 0.00000 1.50016699e+00 -1.02381952e+00 -1.16680018e-01 3.45032507e+02 -3.92695501e+01 3.32050003e+02 1.37663305e+01 7.50119018e+00 1.65823766e+02 -4.4440 -0.0006 0.0000 0.0003 1.7721 5.4783 17.5316 22.1864 24.4560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3099 22.1362 24.3248 37.6375 49.1001 62.0777 74.2853 80.0567 94.1160 103.6204 115.6120 141.6211 153.6135 166.4741 187.2976 196.1877 226.9212 233.9056 253.3259 262.4888 271.2192 295.1968 301.0687 318.1017 328.4092 382.0166 399.3140 404.2501 412.2208 416.4091 445.2195 449.5025 466.2784 471.0868 482.2165 522.3785 549.7043 549.8895 578.6161 625.6640 634.4040 655.8820 679.8851 691.1397 708.0226 722.7554 741.5362 776.2073 786.7761 803.5955 810.8211 818.6367 826.9001 830.8046 852.9747 854.8287 858.7541 905.1575 905.8135 938.3792 942.6127 955.1441 959.2782 966.7058 974.1296 987.0167 995.0484 1002.9714 1031.6992 1047.4644 1060.2416 1075.5684 1079.6685 1086.2966 1098.4126 1108.8602 1111.9321 1112.1431 1121.3056 1123.0526 1136.8300 1150.1492 1151.3995 1155.2908 1157.8406 1169.6240 1176.6341 1198.5868 1223.0286 1230.8627 1237.0401 1243.0461 1257.9081 1262.9575 1265.7660 1281.5219 1290.6093 1296.2736 1302.9669 1323.5324 1330.2415 1331.2996 1336.5961 1340.7637 1343.7255 1344.8649 1350.3005 1353.2835 1371.6240 1380.2495 1396.3445 1410.6873 1428.4700 1431.9061 1438.9793 1451.6405 1453.5529 1460.4082 1460.9926 1462.3648 1467.2453 1467.9594 1468.7226 1472.1445 1472.8405 1473.5990 1481.2134 1484.8416 1506.9751 1562.7270 1577.8453 1590.6452 1626.7129 2809.4593 2820.4787 2858.6462 2959.1132 2961.2430 2965.0531 2979.8175 2983.6038 2984.3793 2984.6759 2986.1103 2987.3729 3023.7296 3023.9441 3030.2367 3035.6603 3039.2305 3043.6742 3045.1688 3049.1047 3050.0429 3052.7986 3056.4979 3056.7261 3127.6356 3159.0823 3161.1333 3181.4555 3185.0934 2.8792 4.1591 4.6028 3.7769 4.9491 4.3838 3.3273 2.6792 3.5657 3.1818 3.9938 2.8400 3.9832 3.2492 3.6999 3.5854 1.3366 1.9139 3.9116 2.9273 5.3499 2.7664 2.0417 2.0309 4.2867 1.9027 5.3718 5.5449 3.3127 3.0341 3.2301 3.1220 3.5657 3.5530 2.8298 2.6763 3.0122 1.8115 4.7666 6.2572 5.0304 6.0085 4.0468 3.1620 4.9829 3.9475 3.6033 3.2622 2.0647 1.6369 1.2559 2.6748 1.6285 1.6802 2.3687 1.9723 1.7852 1.9703 1.6972 2.9779 1.3757 1.3764 1.3236 3.1786 3.0190 7.9998 2.6531 2.5113 1.9289 2.4082 2.4587 2.3034 1.9494 1.9778 2.1438 2.1673 1.3402 2.2478 1.5337 2.5064 1.1638 1.6159 1.2940 2.5121 1.3383 1.2704 1.1968 2.3162 1.7878 2.9850 1.4844 1.5428 1.2584 1.7026 1.1820 1.2892 1.4761 1.4476 1.3743 1.7096 1.4573 1.4012 1.8265 1.4165 1.5355 1.6908 1.5990 2.1072 1.4507 6.7790 1.4788 4.2284 2.8054 1.1895 1.3139 1.0913 1.1495 1.0994 1.0875 1.0869 1.0511 1.0869 1.1698 1.0786 1.0894 1.0969 1.1230 4.4199 2.8537 6.5010 7.8229 7.6371 6.5257 1.0717 1.0705 1.0709 1.0640 1.0330 1.0622 1.0663 1.0619 1.0609 1.0654 1.0634 1.0621 1.0881 1.0948 1.0940 1.0898 1.0873 1.1030 1.0935 1.0994 1.1041 1.1034 1.0957 1.0997 1.0994 1.0884 1.0885 1.0954 1.0964 0.0005 0.0012 0.0016 0.0032 0.0070 0.0100 0.0108 0.0101 0.0186 0.0201 0.0315 0.0336 0.0554 0.0531 0.0765 0.0813 0.0406 0.0617 0.1479 0.1188 0.2319 0.1420 0.1090 0.1211 0.2724 0.1636 0.5047 0.5339 0.3317 0.3100 0.3772 0.3717 0.4568 0.4646 0.3877 0.4303 0.5363 0.3227 0.9402 1.4431 1.1928 1.5229 1.1021 0.8899 1.4717 1.2149 1.1674 1.1580 0.7530 0.6228 0.4865 1.0561 0.6561 0.6833 1.0154 0.8491 0.7757 0.9511 0.8205 1.5449 0.7202 0.7399 0.7176 1.7502 1.6879 4.5918 1.5477 1.4884 1.2097 1.5567 1.6284 1.5700 1.3389 1.3751 1.5240 1.5701 0.9763 1.6380 1.1362 1.8625 0.8862 1.2595 1.0107 1.9754 1.0571 1.0239 0.9762 1.9605 1.5756 2.6645 1.3383 1.4046 1.1732 1.6001 1.1157 1.2475 1.4486 1.4331 1.3747 1.7645 1.5193 1.4632 1.9226 1.5003 1.6335 1.8017 1.7178 2.2737 1.6081 7.6090 1.6989 4.9577 3.3727 1.4370 1.6029 1.3549 1.4310 1.3815 1.3677 1.3695 1.3333 1.3800 1.4867 1.3772 1.3923 1.4034 1.4517 5.7414 3.8183 9.3539 11.4748 11.3848 10.1742 4.9839 5.0173 5.1561 5.4891 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