Gaussian 09 GINC-KIMIK2030 CBGUSER 000216141 EM64L-G09RevD.01 22-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 320.25889999999976 0 1 AuxInfo=1/0/N:19,15,26,24,25,20,23,21,22,17,18,9,7,6,11,5,16,4,13,10,12,14,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:52O1NNCCCCC3CC3CC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s3s10;s10;s3s13;s12;s11;s13;s14;s15;s17;s16;s16;s18s20;s21;s22;s24s25;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16058.inp" -scrdir="/scratch/" chk=000216141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216141 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 16 14 14 12 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 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 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 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 8 5 7 11 12 14 38 5 6 8 27 28 29 10 30 31 9 32 33 9 34 35 12 13 16 36 37 15 14 17 18 19 39 40 21 22 20 41 23 42 43 44 45 23 46 24 47 25 48 49 26 50 26 51 52 1.21 1.5016 1.5009 1.5021 1.4154 1.4058 1.0004 1.5417 1.5424 1.5284 1.1231 1.1118 1.1123 1.485 1.1106 1.1143 1.5339 1.1145 1.1118 1.5091 1.1139 1.1076 1.3909 1.446 1.5109 1.1167 1.1128 1.4888 1.4365 1.4061 1.4078 1.5269 1.1181 1.111 1.4034 1.4023 1.3859 1.0876 1.385 1.0841 1.096 1.0957 1.0975 1.4181 1.0877 1.3964 1.0908 1.3983 1.0877 1.0889 1.3993 1.0888 1.3979 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 12 12 14 5 5 5 6 6 8 2 2 2 4 4 28 4 4 4 10 10 30 2 2 2 9 9 32 1 1 4 7 7 7 8 8 34 6 6 12 2 2 2 16 16 36 3 3 10 10 10 14 3 3 13 12 12 12 19 19 39 11 11 21 13 13 20 14 14 23 15 15 15 43 43 44 17 17 23 16 16 24 16 16 25 18 18 20 21 21 26 22 22 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 7 11 11 14 38 38 6 8 27 8 27 27 4 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 9 9 8 34 35 34 35 35 12 13 13 16 36 37 36 37 37 10 15 15 14 17 17 13 18 18 19 39 40 39 40 40 21 22 22 20 41 41 23 42 42 43 44 45 44 45 45 23 46 46 24 47 47 25 48 48 20 49 49 26 50 50 26 51 51 25 52 52 111.1922 109.9806 110.8557 108.5486 125.5318 125.8945 111.498 109.181 109.1329 110.5264 108.3561 108.0698 110.2837 113.0097 108.0174 109.3495 109.1922 106.8664 113.4202 108.9818 109.0717 109.7388 110.0139 105.2893 110.2767 107.6696 112.9015 109.1955 109.7972 106.8659 121.6393 123.1896 115.1545 110.9463 110.3937 110.476 108.2981 110.7605 105.8224 127.8603 124.6405 107.4935 110.657 107.8295 112.8337 108.1469 110.8366 106.2892 109.2259 120.5767 130.1908 107.2433 133.8429 118.9138 107.4878 130.394 122.1182 111.8493 108.9281 110.6411 110.1538 110.4959 104.5118 120.3145 119.9379 119.7308 118.8499 119.9198 121.2303 117.1581 121.0454 121.7964 111.7571 111.2045 111.2633 107.6686 107.0441 107.6872 121.424 120.011 118.565 120.051 119.4201 120.5249 119.9681 120.3886 119.6433 121.536 119.8336 118.6304 120.1806 119.8728 119.9466 120.2368 119.7906 119.9726 119.8321 120.06 120.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 14 14 38 38 12 12 38 38 6 6 6 8 8 8 27 27 27 5 5 5 8 8 8 27 27 27 5 5 6 6 27 27 4 4 30 30 31 31 2 2 2 32 32 32 33 33 33 1 1 1 4 4 4 6 6 13 13 6 6 12 12 2 2 36 36 37 37 3 3 3 10 10 10 10 10 17 17 10 10 14 14 3 3 13 13 12 12 12 39 39 39 40 40 40 11 11 22 22 11 11 21 21 13 13 41 41 14 14 42 42 17 17 46 46 16 16 47 47 16 16 48 48 21 21 50 50 22 22 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 28 29 4 28 29 9 32 33 9 32 33 16 36 37 16 36 37 10 15 10 15 13 18 13 18 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 10 30 31 1 9 1 9 1 9 12 13 12 13 12 13 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 3 15 3 15 14 17 14 17 21 22 21 22 21 22 19 39 40 19 39 40 3 18 3 18 20 41 20 41 23 42 23 42 43 44 45 43 44 45 43 44 45 24 47 24 47 25 48 25 48 23 46 23 46 20 49 20 49 18 49 18 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 61.6611 -61.0717 -179.0801 -175.1594 62.1078 -55.9006 -60.1068 -179.1559 63.1257 177.2167 58.1676 -59.5508 170.7386 52.6455 -64.4268 -65.8848 176.0221 58.9498 -0.3064 178.8561 -178.5693 0.5933 0.2271 -179.8118 178.482 -1.5569 67.2856 -167.862 -51.2567 -55.1276 69.7248 -173.6699 -173.051 -48.1987 68.4067 -167.6538 69.7841 -44.6706 -46.0172 -168.5794 76.9659 72.2243 -50.3378 -164.7926 -127.4019 51.1604 109.6036 -71.8341 -8.8127 169.7496 -55.0681 125.917 67.0742 -111.9407 -177.5307 3.4543 53.2225 -66.8415 176.4578 171.3382 51.2741 -65.4265 -71.8005 168.1354 51.4348 127.9589 -110.737 4.8875 -50.5784 70.7256 -173.6499 -178.892 2.0519 0.2583 -178.7978 179.0685 -1.0169 -0.1161 179.7985 -49.216 132.2763 68.6833 -109.8244 -175.1768 6.3155 81.9429 -156.0564 -41.71 -99.0922 22.9085 137.2549 -0.0693 179.9657 -179.9989 0.036 -179.8998 0.1964 0.007 -179.8968 179.9917 0.0883 -0.0521 -179.9554 -61.8949 177.7498 57.7058 176.8103 56.455 -63.589 61.8397 -58.5156 -178.5596 -178.4585 2.2658 0.0522 -179.2234 178.2821 -1.6597 -0.2343 179.8239 -0.0321 179.9888 179.8704 -0.1088 0.0267 -179.9448 179.9293 -0.0422 0.0152 179.987 179.9946 -0.0335 0.1594 -179.8777 179.427 -0.6102 0.2059 -179.8572 -179.8519 0.085 -0.1886 179.8487 179.8486 -0.1141 0.0056 179.9683 -179.9312 0.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 18349 LenP2D= 56595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00219 0.00277 0.00417 0.00505 0.00569 0.00644 0.00807 0.00822 0.01178 0.01456 0.01499 0.01588 0.01721 0.01728 0.01765 0.01811 0.01991 0.02043 0.02062 0.02079 0.02085 0.02095 0.02104 0.02108 0.02114 0.02114 0.02121 0.02146 0.02157 0.02187 0.02450 0.02831 0.03416 0.04157 0.04217 0.04471 0.04518 0.04652 0.04783 0.05088 0.05362 0.05416 0.05461 0.05513 0.05591 0.05667 0.06097 0.06256 0.06429 0.08190 0.08772 0.08947 0.09047 0.09120 0.09855 0.09867 0.10068 0.10898 0.13335 0.13378 0.13511 0.14148 0.14885 0.15827 0.15973 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16006 0.16023 0.16048 0.16727 0.17664 0.17903 0.21189 0.21984 0.22000 0.22015 0.22130 0.22573 0.22781 0.22938 0.23548 0.23852 0.24601 0.24846 0.24964 0.25061 0.25102 0.25748 0.27266 0.28047 0.28905 0.29539 0.29799 0.30171 0.30920 0.31255 0.31638 0.31837 0.31917 0.32084 0.32218 0.32244 0.32283 0.32354 0.32377 0.32415 0.32496 0.32522 0.32736 0.32850 0.33014 0.33838 0.34145 0.34175 0.34276 0.34726 0.34948 0.34965 0.34993 0.35066 0.35073 0.35088 0.35259 0.35479 0.35635 0.36124 0.37370 0.41545 0.41653 0.41706 0.41776 0.42137 0.43068 0.44406 0.45343 0.45821 0.45876 0.46700 0.46922 0.47092 0.47876 0.50370 0.91671 RFO step: Lambda=-5.99844149D-06. 1 2 0.00119250 0.00000077 0.00001188 0.00001187 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 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 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 2.38445 2.79945 2.80205 2.80155 2.65929 2.64246 1.92225 2.93825 2.96982 2.89505 2.08992 2.11725 2.09259 2.85579 2.09663 2.08843 2.92981 2.08543 2.11764 2.87754 2.09267 2.08490 2.64851 2.74709 2.88378 2.09572 2.11632 2.85100 2.72287 2.68543 2.66654 2.92407 2.09147 2.09692 2.68020 2.67640 2.66304 2.07330 2.66632 2.07121 2.09220 2.08689 2.08830 2.69526 2.07102 2.66812 2.07131 2.67239 2.07401 2.07075 2.67484 2.07138 2.67108 2.07104 2.07084 1.94502 1.96807 1.97500 1.91972 2.17282 2.19064 1.91915 1.91011 1.90147 1.95775 1.91111 1.86279 1.93390 1.94983 1.89473 1.90507 1.90515 1.87373 2.02521 1.86289 1.86815 1.93578 1.90346 1.86043 1.93275 1.89680 1.93937 1.91386 1.90572 1.87432 2.12698 2.14062 2.01516 1.93557 1.90077 1.93870 1.88939 1.90785 1.89032 2.22306 2.19178 1.86821 1.97764 1.86464 1.95459 1.90344 1.90223 1.85650 1.89696 2.12132 2.26373 1.87632 2.33529 2.07157 1.86357 2.28122 2.13840 2.00514 1.88688 1.90171 1.90507 1.91222 1.84604 2.10726 2.10121 2.07403 2.07873 2.10627 2.09817 2.05103 2.12367 2.10848 1.95391 1.92407 1.94631 1.86185 1.88823 1.88618 2.11409 2.08970 2.07939 2.10449 2.06953 2.10909 2.10751 2.08601 2.08966 2.11254 2.08596 2.08468 2.09854 2.09189 2.09276 2.09532 2.09249 2.09536 2.08646 2.09834 2.09837 1.08953 -1.03882 -3.10170 -2.95028 1.20455 -0.85833 -1.06221 3.11769 1.05897 2.98130 0.87801 -1.18070 2.89140 0.79483 -1.23128 -1.16410 3.02252 0.99640 0.00242 3.09675 3.13903 -0.04983 -0.00251 3.13695 -3.13906 0.00041 1.21087 -2.91798 -0.87484 -0.94702 1.20732 -3.03273 -2.97779 -0.82345 1.21969 -2.76636 1.34958 -0.63717 -0.63652 -2.80377 1.49267 1.42816 -0.73908 -2.72583 -2.26519 0.84573 1.88301 -1.28925 -0.21006 2.90086 -1.07267 2.04920 1.05642 -2.10490 3.10014 -0.06118 0.90937 -1.16802 3.03474 3.00248 0.92509 -1.15534 -1.23150 2.97429 0.89386 2.27707 -1.92189 0.13375 -0.83359 1.25064 -2.97691 3.12351 0.03428 -0.00130 -3.09053 -3.12543 0.01727 -0.00023 -3.14072 -0.71966 2.46235 1.35467 -1.74650 -2.90853 0.27348 0.54993 2.68196 -1.60280 -2.64986 -0.51783 1.48058 0.00167 -3.13801 -3.14083 0.00267 3.14000 0.00403 -0.00040 -3.13637 3.14044 0.00222 -0.00357 3.14139 -1.12971 3.08388 0.98865 3.03130 0.96172 -1.13352 1.01741 -1.05218 3.13577 -3.09931 0.05506 0.00248 -3.12633 3.09522 -0.04956 -0.00672 3.13169 -0.00082 3.14123 3.13518 -0.00595 0.00227 -3.13849 3.14053 -0.00023 -0.00014 3.14063 3.14100 -0.00142 0.00300 -3.13984 3.13153 -0.01131 0.00548 3.14065 -3.13292 0.00225 -0.00429 3.14148 3.13855 0.00114 0.00009 3.13750 -3.13508 0.00233 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00003 -0.00004 -0.00026 0.00008 0.00000 0.00001 0.00000 -0.00005 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00005 -0.00002 0.00001 -0.00021 -0.00003 0.00002 -0.00002 0.00001 0.00009 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00014 0.00001 -0.00002 -0.00008 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00051 0.00005 0.00031 0.00020 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00013 0.00013 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00031 0.00025 0.00005 0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00024 -0.00029 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00012 -0.00004 -0.00010 -0.00003 0.00004 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00007 0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00009 0.00001 0.00009 0.00015 0.00007 -0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00011 -0.00010 0.00000 0.00001 0.00026 0.00019 0.00010 0.00003 0.00016 0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00007 0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00009 -0.00006 -0.00004 -0.00012 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00039 0.00015 0.00030 0.00006 -0.00002 -0.00016 -0.00022 0.00078 -0.00067 -0.00008 0.00000 0.00001 -0.00029 -0.00004 0.00009 -0.00021 0.00001 -0.00001 -0.00009 0.00023 -0.00006 0.00018 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0.00008 0.00008 -0.00016 0.00010 -0.00015 0.00005 0.00008 -0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00005 -0.00004 0.00009 0.00001 -0.00031 0.00011 -0.00015 -0.00046 -0.00004 0.00008 -0.00021 -0.00003 0.00072 0.00044 0.00062 -0.00005 -0.00003 0.00022 -0.00055 -0.00053 -0.00027 -0.00005 -0.00220 -0.00244 -0.00459 -0.00028 -0.00006 0.00214 0.00236 0.00066 0.00065 0.00060 0.00094 0.00092 0.00088 -0.00005 -0.00007 -0.00011 -0.00057 -0.00111 -0.00061 -0.00038 -0.00092 -0.00042 -0.00025 -0.00079 -0.00029 -0.00311 -0.00225 -0.00256 -0.00170 -0.00223 -0.00137 -0.00166 -0.00334 -0.00130 -0.00298 -0.00100 -0.00268 -0.00078 -0.00046 -0.00044 -0.00074 -0.00042 -0.00040 -0.00065 -0.00033 -0.00030 0.00289 0.00317 0.00232 0.00202 0.00230 0.00145 -0.00108 0.00114 0.00035 0.00257 0.00088 0.00089 -0.00052 -0.00050 0.00133 0.00158 0.00104 0.00129 0.00104 0.00129 0.01622 0.01647 0.01593 0.01369 0.01393 0.01339 0.00049 0.00029 0.00047 0.00028 -0.00023 0.00016 -0.00022 0.00017 -0.00044 -0.00044 -0.00019 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0.00001 -0.00001 -0.00013 0.00002 0.00000 0.00015 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00011 0.00010 0.00015 0.00017 0.00016 0.00002 0.00000 -0.00001 -0.00006 -0.00008 -0.00009 -0.00001 -0.00002 -0.00005 0.00005 0.00004 0.00001 0.00020 0.00075 0.00022 0.00077 -0.00017 -0.00011 -0.00019 -0.00013 -0.00002 -0.00007 -0.00005 -0.00004 -0.00009 -0.00007 -0.00008 -0.00013 -0.00011 -0.00020 -0.00026 -0.00023 -0.00025 -0.00032 -0.00029 -0.00007 -0.00014 -0.00011 -0.00005 -0.00005 0.00003 0.00003 -0.00012 -0.00012 -0.00043 -0.00010 -0.00034 0.00000 -0.00038 -0.00005 -0.00012 -0.00011 -0.00011 -0.00009 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 0.00012 0.00015 0.00012 0.00012 0.00015 0.00012 0.00013 -0.00047 -0.00015 -0.00076 -0.00023 -0.00014 0.00005 0.00014 0.00078 0.00080 0.00083 0.00085 0.00081 0.00083 0.00084 0.00094 0.00103 0.00151 0.00161 0.00171 0.00007 0.00002 0.00000 -0.00006 -0.00001 0.00002 0.00009 0.00011 -0.00009 -0.00004 -0.00001 0.00003 0.00062 0.00050 0.00056 0.00041 0.00029 0.00035 0.00031 0.00019 0.00025 0.00006 0.00003 0.00004 0.00001 -0.00007 -0.00005 -0.00005 -0.00004 -0.00005 -0.00001 -0.00007 -0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 2.38445 2.79946 2.80206 2.80154 2.65927 2.64246 1.92226 2.93822 2.96991 2.89509 2.08994 2.11725 2.09259 2.85580 2.09661 2.08843 2.92977 2.08543 2.11764 2.87754 2.09268 2.08491 2.64853 2.74707 2.88374 2.09573 2.11632 2.85095 2.72289 2.68542 2.66653 2.92404 2.09147 2.09691 2.68018 2.67639 2.66302 2.07329 2.66630 2.07121 2.09219 2.08690 2.08831 2.69526 2.07102 2.66810 2.07131 2.67237 2.07401 2.07074 2.67482 2.07138 2.67108 2.07104 2.07083 1.94503 1.96812 1.97501 1.91970 2.17280 2.19067 1.91907 1.91006 1.90139 1.95784 1.91114 1.86288 1.93389 1.94979 1.89477 1.90509 1.90514 1.87374 2.02535 1.86289 1.86806 1.93575 1.90341 1.86043 1.93274 1.89683 1.93934 1.91386 1.90572 1.87433 2.12698 2.14057 2.01521 1.93561 1.90079 1.93867 1.88935 1.90786 1.89032 2.22308 2.19180 1.86819 1.97763 1.86469 1.95458 1.90344 1.90220 1.85651 1.89699 2.12125 2.26380 1.87633 2.33529 2.07157 1.86357 2.28121 2.13840 2.00497 1.88712 1.90155 1.90510 1.91226 1.84609 2.10729 2.10117 2.07403 2.07873 2.10627 2.09818 2.05103 2.12368 2.10847 1.95377 1.92409 1.94631 1.86200 1.88825 1.88612 2.11410 2.08970 2.07939 2.10449 2.06952 2.10910 2.10750 2.08602 2.08966 2.11255 2.08595 2.08468 2.09854 2.09188 2.09276 2.09532 2.09249 2.09536 2.08646 2.09834 2.09838 1.08963 -1.03871 -3.10160 -2.95013 1.20472 -0.85817 -1.06219 3.11769 1.05896 2.98124 0.87794 -1.18079 2.89140 0.79481 -1.23134 -1.16405 3.02256 0.99641 0.00263 3.09751 3.13925 -0.04906 -0.00268 3.13684 -3.13924 0.00028 1.21085 -2.91804 -0.87489 -0.94706 1.20723 -3.03280 -2.97786 -0.82357 1.21958 -2.76655 1.34932 -0.63740 -0.63678 -2.80409 1.49238 1.42809 -0.73922 -2.72594 -2.26525 0.84568 1.88304 -1.28922 -0.21017 2.90075 -1.07310 2.04911 1.05608 -2.10490 3.09976 -0.06122 0.90925 -1.16813 3.03463 3.00239 0.92501 -1.15542 -1.23158 2.97423 0.89380 2.27719 -1.92174 0.13387 -0.83347 1.25078 -2.97679 3.12365 0.03381 -0.00145 -3.09129 -3.12565 0.01713 -0.00018 -3.14058 -0.71888 2.46315 1.35550 -1.74565 -2.90772 0.27431 0.55077 2.68290 -1.60177 -2.64835 -0.51622 1.48229 0.00174 -3.13800 -3.14083 0.00262 3.13999 0.00404 -0.00031 -3.13626 3.14035 0.00217 -0.00358 3.14142 -1.12909 3.08439 0.98921 3.03172 0.96201 -1.13317 1.01772 -1.05198 3.13602 -3.09925 0.05509 0.00252 -3.12632 3.09515 -0.04961 -0.00677 3.13165 -0.00087 3.14122 3.13511 -0.00599 0.00233 -3.13847 3.14054 -0.00026 -0.00016 3.14064 3.14094 -0.00144 0.00300 -3.13984 3.13156 -0.01128 0.00549 3.14067 -3.13292 0.00226 -0.00433 3.14147 3.13851 0.00113 0.00012 3.13750 -3.13505 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000065 0.007831 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233615e-06 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 8 5 7 11 12 14 38 5 6 8 27 28 29 10 30 31 9 32 33 9 34 35 12 13 16 36 37 15 14 17 18 19 39 40 21 22 20 41 23 42 43 44 45 23 46 24 47 25 48 49 26 50 26 51 52 1.2618 1.4814 1.4828 1.4825 1.4072 1.3983 1.0172 1.5549 1.5716 1.532 1.1059 1.1204 1.1074 1.5112 1.1095 1.1051 1.5504 1.1036 1.1206 1.5227 1.1074 1.1033 1.4015 1.4537 1.526 1.109 1.1199 1.5087 1.4409 1.4211 1.4111 1.5474 1.1068 1.1096 1.4183 1.4163 1.4092 1.0971 1.411 1.096 1.1071 1.1043 1.1051 1.4263 1.0959 1.4119 1.0961 1.4142 1.0975 1.0958 1.4155 1.0961 1.4135 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 5 5 7 12 12 14 5 5 5 6 6 8 2 2 2 4 4 28 4 4 4 10 10 30 2 2 2 9 9 32 1 1 4 7 7 7 8 8 34 6 6 12 2 2 2 16 16 36 3 3 10 10 10 14 3 3 13 12 12 12 19 19 39 11 11 21 13 13 20 14 14 23 15 15 15 43 43 44 17 17 23 16 16 24 16 16 25 18 18 20 21 21 26 22 22 26 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 7 11 11 14 38 38 6 8 27 8 27 27 4 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 9 9 8 34 35 34 35 35 12 13 13 16 36 37 36 37 37 10 15 15 14 17 17 13 18 18 19 39 40 39 40 40 21 22 22 20 41 41 23 42 42 43 44 45 44 45 45 23 46 46 24 47 47 25 48 48 20 49 49 26 50 50 26 51 51 25 52 52 111.4417 112.7624 113.1591 109.9917 124.4933 125.5143 109.9592 109.4412 108.946 112.171 109.4984 106.7302 110.8045 111.7168 108.5602 109.1527 109.1571 107.357 116.0359 106.7357 107.0369 110.9119 109.0605 106.5947 110.7382 108.6789 111.1179 109.6562 109.19 107.3905 121.8671 122.6483 115.46 110.9 108.906 111.0793 108.2543 109.3119 108.3075 127.372 125.58 107.0404 113.3103 106.8361 111.9896 109.0593 108.9897 106.3696 108.6877 121.5428 129.7023 107.5054 133.8023 118.6922 106.7745 130.7041 122.5213 114.8861 108.1104 108.9602 109.1524 109.5622 105.7702 120.7371 120.3903 118.8329 119.1026 120.6802 120.2164 117.5154 121.6775 120.8068 111.9506 110.2412 111.5155 106.676 108.1875 108.0701 121.1285 119.7312 119.1403 120.5783 118.5754 120.8422 120.7515 119.5196 119.7286 121.0397 119.5169 119.4434 120.2375 119.8562 119.9063 120.053 119.891 120.055 119.5455 120.226 120.228 -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 = 0.0001|-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 = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 14 14 38 38 12 12 38 38 6 6 6 8 8 8 27 27 27 5 5 5 8 8 8 27 27 27 5 5 6 6 27 27 4 4 30 30 31 31 2 2 2 32 32 32 33 33 33 1 1 1 4 4 4 6 6 13 13 6 6 12 12 2 2 36 36 37 37 3 3 3 10 10 10 10 10 17 17 10 10 14 14 3 3 13 13 12 12 12 39 39 39 40 40 40 11 11 22 22 11 11 21 21 13 13 41 41 14 14 42 42 17 17 46 46 16 16 47 47 16 16 48 48 21 21 50 50 22 22 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 28 29 4 28 29 9 32 33 9 32 33 16 36 37 16 36 37 10 15 10 15 13 18 13 18 2 28 29 2 28 29 2 28 29 10 30 31 10 30 31 10 30 31 1 9 1 9 1 9 12 13 12 13 12 13 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 3 15 3 15 14 17 14 17 21 22 21 22 21 22 19 39 40 19 39 40 3 18 3 18 20 41 20 41 23 42 23 42 43 44 45 43 44 45 43 44 45 24 47 24 47 25 48 25 48 23 46 23 46 20 49 20 49 18 49 18 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 62.4256 -59.52 -177.7144 -169.0386 69.0157 -49.1786 -60.86 178.6304 60.6747 170.8161 50.3065 -67.6492 165.6652 45.5407 -70.5473 -66.6979 173.1776 57.0896 0.1388 177.4308 179.853 -2.855 -0.144 179.734 -179.8546 0.0234 69.3778 -167.1877 -50.1245 -54.2604 69.1741 -173.7626 -170.6146 -47.1801 69.8831 -158.5007 77.3254 -36.5069 -36.4702 -160.6441 85.5235 81.8275 -42.3464 -156.1788 -129.7861 48.4567 107.8886 -73.8686 -12.0355 166.2073 -61.4593 117.4106 60.5285 -120.6017 177.6251 -3.5051 52.103 -66.9227 173.8776 172.0293 53.0037 -66.1961 -70.5599 170.4145 51.2147 130.4667 -110.116 7.6632 -47.7609 71.6564 -170.5644 178.9642 1.9642 -0.0744 -177.0744 -179.0738 0.9894 -0.0132 -179.95 -41.2337 141.082 77.6171 -100.0671 -166.6465 15.6693 31.5089 153.6651 -91.8339 -151.826 -29.6697 84.8313 0.0954 -179.7949 -179.9566 0.1531 179.9086 0.2306 -0.0227 -179.7006 179.934 0.1269 -0.2045 179.9884 -64.7278 176.6936 56.6454 173.681 55.1023 -64.9458 58.2933 -60.2853 179.6665 -177.5777 3.1545 0.1421 -179.1258 177.3429 -2.8396 -0.385 179.4325 -0.047 179.9793 179.6325 -0.3412 0.1303 -179.8221 179.9392 -0.0132 -0.0078 179.9447 179.966 -0.0816 0.1722 -179.8993 179.4233 -0.6482 0.3139 179.9463 -179.5032 0.1292 -0.246 179.9936 179.8255 0.0651 0.0051 179.7654 -179.6267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 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0.00341 0.00215 -0.00197 0.01276 0.01184 -0.03016 -0.00357 0.00755 -0.02350 0.01089 -0.02473 -0.01662 0.00106 0.04283 0.03707 -0.01069 0.02657 0.01166 0.02776 -0.00149 -0.00199 -0.00722 0.00835 0.02883 -0.00896 0.00692 -0.04074 -0.10613 0.07825 0.06057 -0.02210 0.03269 -0.04642 0.05643 0.02154 -0.06480 -0.00913 -0.00455 0.03851 0.03826 -0.05269 -0.02778 0.05280 -0.01221 -0.01798 -0.01209 -0.00147 0.03500 -0.02255 0.10003 0.03516 0.03606 -0.05561 -0.12163 -0.02025 -0.03158 0.11031 -0.01728 0.02058 0.00991 0.04345 0.03586 0.02354 -0.04721 -0.01683 -0.02011 0.00398 0.04012 -0.07763 -0.02975 -0.16042 -0.16023 0.28510 0.07883 0.48705 0.45293 -0.45799 0.32856 -0.07535 0.32448 0.12175 0.12727 0.12736 -0.12275 0.15445 0.11915 0.23054 -0.75471 -0.41046 -0.01043 -0.00085 -0.00160 -0.12728 -0.11098 0.04898 0.01250 0.08063 -0.33721 0.61892 0.08748 -0.04008 -0.03771 0.00795 0.01741 -0.01121 -0.00373 0.00257 0.01126 0.00157 -0.00311 0.00249 0.00157 -0.00015 -0.00161 0.00720 0.00121 -0.00018 -0.00122 -0.00077 -0.00120 0.00079 -0.00009 0.00117 0.00601 0.01031 0.00013 0.00009 0.00003 0.00002 -0.00002 0.00000 -0.00016 0.00006 0.00100 0.00006 0.00002 0.00001 -0.00003 -0.00086 0.00006 0.00250 0.00245 0.00101 -0.00028 0.00001 -0.00035 0.00008 -0.00018 0.00001 0.00006 -0.00007 -0.00001 0.00002 0.00002 0.00004 0.00078 -0.00036 -0.00266 -0.00714 -0.00019 -0.00048 -0.00006 0.00000 0.00039 0.00264 0.00024 0.00092 -0.00289 -0.00722 -0.00789 0.00169 -0.00415 0.00150 0.00443 0.00165 -0.00794 -0.00044 -0.00056 0.00466 -0.04792 -0.04905 -0.02294 0.00754 -0.02874 0.03934 0.02096 -0.03244 0.00829 -0.01952 0.00659 -0.01926 -0.00538 0.00781 0.02549 -0.00978 -0.06404 0.05318 0.01737 0.10489 -0.03181 0.04150 0.01756 -0.01938 0.00306 -0.04070 -0.01857 -0.07280 -0.07289 0.01945 -0.03722 0.03232 0.07892 0.01096 -0.02737 -0.02651 0.00036 0.00087 -0.00299 -0.00070 -0.00039 -0.01688 -0.00070 0.00575 0.00554 0.01246 -0.00120 0.00044 0.00011 -0.05260 -0.02415 0.22322 0.17305 -0.25127 -0.26954 0.45380 -0.00670 0.22005 -0.14746 -0.05713 -0.03377 -0.31440 -0.38549 -0.49550 0.08352 -0.15190 -0.20232 -0.23684 -0.10056 -0.01868 -0.03352 -0.03289 -0.02362 0.17180 -0.17941 0.16279 0.10040 -0.10720 0.20580 -0.16590 0.12268 -0.01757 -0.02319 -0.04239 -0.30648 -0.26119 -0.18020 0.11846 0.66762 -0.10510 0.54709 -0.10687 0.63603 -0.45230 -0.19939 0.09364 -0.27034 0.10932 -0.18534 0.12552 0.04722 0.50490 -0.17698 0.01033 0.36103 -0.26445 0.00811 -0.10647 -0.01188 0.01927 0.21455 0.06172 0.19858 0.19820 0.35387 -0.30125 0.06920 0.21363 -0.02794 -2.83662 -0.71782 0.35885 0.24573 0.25426 0.28408 0.18347 0.66026 -0.42111 0.38415 0.39730 0.22477 -0.01337 0.08810 0.07862 -0.12750 -0.05677 0.02403 -0.13842 -0.06143 0.20589 -0.01058 0.19187 0.24481 -0.00723 -0.14114 -0.01840 0.18277 0.27476 -0.23261 0.02042 0.33206 0.53637 0.08577 0.81179 0.35917 -0.19156 -0.57867 -0.94387 0.33271 -0.85105 -2.83785 1.24053 0.65300 -0.96942 0.91832 0.00413 -0.53972 0.21630 -0.94523 -0.15394 0.04662 0.26598 0.24259 -0.21647 0.03809 0.41525 0.03056 -0.28239 -0.01758 0.01408 -0.10411 -0.08897 0.06708 0.06422 -0.08151 0.03432 0.57997 -0.01739 0.03744 -0.62117 -0.38994 -0.21168 -0.28910 -0.32363 0.57246 0.48113 0.23835 -0.02756 0.05381 0.19420 -0.06549 0.73266 0.33781 0.47544 0.40370 -0.44682 -0.12862 -1.00469 -1.22398 1.26403 -0.92437 0.29312 -0.98897 -0.33034 -0.24008 -0.54405 0.43912 -0.53000 -0.53917 -0.93555 2.78811 1.59331 0.03014 -0.13652 0.10494 0.47777 0.09203 0.06070 -0.08858 -0.26329 1.05610 -1.92667 -0.26928 0.17890 0.29178 -0.01898 -0.08224 0.05550 0.02927 -0.02797 -0.11421 -0.01239 0.03114 -0.02221 -0.01934 0.00685 0.01445 -0.05556 0.02350 0.00934 0.04547 0.01910 0.02281 -0.01510 0.00367 -0.00733 -0.01731 -0.02485 0.00224 0.00325 0.00837 0.00158 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 0.7947 -1.7142 -0.0385 1.8898 -132.4178 -145.6176 -162.4910 5.8441 3.4683 -5.8172 14.4243 1.2245 -15.6488 5.8441 3.4683 -5.8172 -124.4925 21.9736 -0.9282 -6.2817 26.2701 50.1194 33.5800 27.9395 -2.0878 -2.3879 -10017.7332 -2612.5325 -2129.6191 -398.7721 -70.4390 -667.3728 533.1506 -157.3957 581.0830 -2163.2286 -2236.8388 -704.1786 64.5897 -81.0641 -214.8634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:19,15,26,24,25,20,23,21,22,17,18,9,7,6,11,5,16,4,13,10,12,14,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:52O1NNCCCCC3CC3CC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s3s10;s10;s3s13;s12;s11;s13;s14;s15;s17;s16;s16;s18s20;s21;s22;s24s25;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3299964 0.1179895 0.0950846 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= 295 296 296 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 18422 LenP2D= 56670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 299 299 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.85959020693 -1074.97398087444 -0.114390667507 -1075.22829109391 -0.254310219465 -1074.60869244315 0.619598650759 -1075.24418661542 -0.635494172278 -1075.31128701575 -0.067100400320 -1075.31234330710 -0.001056291358 -1075.31239527632 -0.000051969221 -1075.31241050709 -0.000015230770 -1075.31246065637 -0.000050149278 -1075.31247604617 -0.000015389793 -1075.31247367689 0.000002369277 -1075.31247641114 -0.000002734256 -1075.31247648227 -0.000000071128 -1075.31247648330 -0.000000001024 -1075.31247648336 -0.000000000062 -1075.31247648338 -0.000000000020 -1075.31247648 17 1.070642794064e+03 -7.008095435817e+03 2.608371002892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 3.12666629e-01 -6.74413732e-01 -1.51587800e-02 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 8 7 7 6 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 -0.051544120 0.000169604 0.057674381 0.006094071 -0.009428015 0.013069125 0.025874848 0.005227133 -0.010534479 0.002932741 -0.010753597 0.003927134 0.002436743 0.001849500 -0.009388396 0.010596743 -0.003389468 -0.010919041 0.006118785 0.004340604 -0.014143593 0.039625152 -0.004004902 -0.043677058 -0.002273081 0.014172319 -0.004870196 -0.007579261 0.007081544 -0.006545423 -0.008962996 -0.003563525 -0.009730929 -0.006815716 0.008439906 0.003448992 -0.010207580 -0.006990095 0.006154160 -0.005592604 -0.004090521 0.003569531 0.007415974 -0.001785837 0.013345630 -0.000724327 -0.008652370 0.008562681 0.009056031 -0.007440724 0.003115651 -0.005075417 -0.013315599 0.010206253 -0.002419036 -0.008598316 -0.002144226 -0.002748584 0.012019704 -0.007444202 -0.006624237 -0.002701970 -0.003789276 0.001675278 -0.000985337 0.002237472 0.004500543 0.013412562 -0.010199956 -0.004056552 0.003518882 -0.008361348 0.009793516 0.004056123 0.003954574 0.005656317 0.007598021 -0.004479395 0.009466298 0.009624194 -0.001397013 0.002854174 0.001148747 0.004170285 0.000315794 0.002504843 0.001246041 0.002665848 -0.001284954 0.002110706 -0.002849508 -0.003198923 0.004360534 -0.002406158 -0.005263282 0.002587244 0.001231405 -0.004004596 0.003243983 0.003270153 -0.003033709 0.001661685 -0.000803483 -0.003921473 0.001053264 -0.003613929 0.002392796 0.003481814 0.000032973 0.001315463 0.003191918 -0.014369834 -0.002039113 0.006009670 -0.011853593 0.001210240 -0.004574256 -0.000091353 0.000015351 -0.002034634 0.006159575 0.000372627 -0.002044873 -0.007933092 0.001907130 0.000557650 -0.005768596 0.001380076 -0.002332223 -0.001028509 -0.005413088 0.003924345 0.003316086 -0.000790924 -0.003577096 0.002987562 0.003639361 -0.003149522 -0.002845946 -0.001581285 -0.000225003 0.001016336 -0.003054941 0.005362144 -0.002622448 0.003743403 -0.001905360 -0.001525946 0.002018406 -0.004348531 0.004347229 0.002033541 0.001943938 0.002895728 0.004094482 -0.002354777 0.057674381 0.009921779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.32725674450 -1075.32850270227 -0.001245957762 -1075.32848446723 0.000018235039 -1075.32850635866 -0.000021891431 -1075.32862932093 -0.000122962275 -1075.32863911220 -0.000009791268 -1075.32863353218 0.000005580026 -1075.32864025015 -0.000006717977 -1075.32864051462 -0.000000264464 -1075.32864051893 -0.000000004312 -1075.32864051927 -0.000000000338 -1075.32864051932 -0.000000000055 -1075.32864051933 -0.000000000008 -1075.32864052 13 1.069741465533e+03 -6.991951411104e+03 2.600799974728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748439 -14.031905 -13.999634 -9.980074 -9.931113 -9.930169 -9.929747 -9.927322 -9.925917 -9.915274 -9.909654 -9.907644 -9.906659 -9.906329 -9.906103 -9.904074 -9.902206 -9.900318 -9.897412 -9.896959 -9.895123 -9.893753 -9.892408 -9.891542 -9.888790 -9.887634 -0.941823 -0.888539 -0.854157 -0.776806 -0.754520 -0.739185 -0.714767 -0.703077 -0.695021 -0.684642 -0.673636 -0.656202 -0.642145 -0.621733 -0.609463 -0.577392 -0.570366 -0.550135 -0.542737 -0.542101 -0.520964 -0.512927 -0.500090 -0.473386 -0.463892 -0.459187 -0.434501 -0.427660 -0.423675 -0.414514 -0.413112 -0.408365 -0.402043 -0.400359 -0.395820 -0.383014 -0.381743 -0.375258 -0.373918 -0.371983 -0.362558 -0.362174 -0.358943 -0.355844 -0.344683 -0.338558 -0.333577 -0.325532 -0.317256 -0.315492 -0.314017 -0.310322 -0.307925 -0.302259 -0.299151 -0.297198 -0.292342 -0.284357 -0.280908 -0.280119 -0.233625 -0.226574 -0.220817 -0.190316 -0.188211 -0.176552 -0.166115 -0.060262 -0.040356 -0.038086 -0.034090 -0.002240 0.029685 0.050417 0.065992 0.072582 0.081737 0.090864 0.095559 0.102641 0.106153 0.110552 0.111396 0.118546 0.120643 0.125661 0.127576 0.131709 0.136260 0.137992 0.141239 0.143031 0.144854 0.149775 0.154270 0.159213 0.161059 0.165803 0.168998 0.171192 0.175692 0.178862 0.180558 0.186872 0.190346 0.194335 0.201174 0.202591 0.210665 0.216003 0.218081 0.219956 0.221672 0.229622 0.231224 0.234204 0.243264 0.249138 0.254151 0.260459 0.263395 0.271011 0.278828 0.280504 0.287685 0.288174 0.291007 0.295494 0.299556 0.306214 0.308399 0.317650 0.320426 0.326896 0.328243 0.338968 0.345668 0.346940 0.348050 0.352008 0.352918 0.359897 0.362750 0.368356 0.371376 0.376356 0.382600 0.384844 0.387180 0.392478 0.398876 0.399613 0.401854 0.403603 0.409756 0.415804 0.419257 0.421563 0.423590 0.431296 0.439147 0.440637 0.447394 0.453483 0.455329 0.466211 0.472433 0.485198 0.487271 0.490124 0.501002 0.506517 0.507787 0.514366 0.527987 0.535323 0.541612 0.553912 0.555534 0.575937 0.585614 0.586801 0.602283 0.603215 0.610082 0.612822 0.618495 0.629906 0.633253 0.637154 0.651107 0.655404 0.674895 0.689178 0.712434 0.721733 0.731988 0.748851 0.755931 0.785286 0.798959 0.805291 0.830080 0.846712 0.853155 0.867073 0.876433 0.884875 0.897096 0.900848 0.912956 0.919369 0.924577 0.931293 0.936087 0.944261 0.965110 0.967277 0.985805 0.997287 1.005307 1.013645 1.027561 1.035303 1.041036 1.052223 1.062758 1.077320 1.086466 1.089068 1.105229 1.118137 1.123636 1.134032 1.150833 1.159056 1.166543 1.175880 1.181425 1.189668 1.198583 1.206359 1.215268 1.231482 1.253564 1.266083 1.295957 1.304540 1.326239 1.354594 1.373655 1.376695 1.404417 1.465222 1.484331 1.493789 1.503285 1.532032 1.565953 1.726203 22.321150 22.351806 22.463409 22.519440 22.534843 22.556969 22.568460 22.574932 22.589544 22.595883 22.607549 22.628410 22.653618 22.663604 22.668963 22.684333 22.689901 22.693904 22.704981 22.711873 22.774394 22.790247 22.834454 31.528074 31.535836 41.563067 29.116893 22.044775 22.048992 15.955973 15.957257 15.957625 15.955102 15.953723 15.958184 15.955207 15.955802 15.955907 15.955716 15.956338 15.955020 15.957009 15.954401 15.956624 15.955303 15.954475 15.957444 15.952398 15.954931 15.956659 15.956329 15.953377 2.630728 1.809556 1.707285 1.487406 1.535341 1.491057 1.536784 1.434043 1.474129 1.636047 1.606824 1.661689 1.610079 1.545581 1.580008 1.421291 1.399084 1.478025 1.502690 1.536148 1.432060 1.549967 1.434147 1.259126 1.085677 1.182437 1.295669 1.369993 1.235663 1.262193 1.119647 1.179137 1.133102 1.228991 1.302683 1.285827 1.307253 1.339147 1.282857 1.214909 1.301672 1.329301 1.629150 1.298470 1.208209 1.286781 1.247381 1.326383 1.171168 1.188416 1.153976 1.271722 1.411364 1.463069 1.430020 1.429868 1.674994 1.537235 1.406791 1.203791 1.166205 1.128883 1.191885 1.920123 1.678504 1.667462 1.372175 2.030875 1.373342 1.400467 1.454458 1.559589 1.551542 1.254869 1.104224 1.297792 1.208392 1.243383 1.331455 1.329755 1.260314 1.245250 1.208155 1.230720 1.163218 1.245139 1.446485 1.233258 1.257547 1.237084 1.343461 1.248646 1.444304 1.111920 1.326459 1.187782 1.208348 1.220383 1.284124 1.291269 1.241016 1.486299 1.444836 1.324197 1.375512 1.248458 1.392651 1.297280 1.257363 1.509609 1.439070 1.473237 1.396286 1.198166 1.380688 1.425741 1.468985 1.240072 1.457416 1.333200 1.298159 1.331010 1.439995 1.431484 1.481609 1.330724 1.631627 1.405662 1.515475 1.794981 1.360574 1.789049 1.588338 1.920382 1.420420 1.635156 1.666270 1.973646 1.501208 1.957244 1.843321 1.697702 1.946257 1.679277 1.731186 1.941770 2.139138 1.749803 1.774747 1.676166 2.205199 1.659051 1.826882 1.936691 2.017218 1.806046 2.018215 2.120609 2.162841 1.725946 2.171641 2.103019 2.096542 2.072215 1.972311 2.156877 2.340276 1.946582 1.875863 2.114209 1.932241 2.433481 2.043791 2.106195 1.921714 2.045599 2.033392 2.269848 2.120568 1.908477 2.290355 1.966717 1.989817 2.708948 2.187594 2.262227 2.432808 2.493199 2.699222 2.569437 2.168052 2.038833 2.037308 1.974681 2.805350 2.733512 2.299755 2.566028 2.578205 2.314683 2.397007 2.452049 2.462887 2.944288 2.818949 2.576954 2.733251 2.619332 2.848351 2.833986 2.653899 2.905047 2.845996 2.922029 2.761938 2.806109 2.831687 2.917873 2.829886 2.980852 2.953047 2.852200 3.000280 2.874725 2.940339 2.939672 2.761450 2.613153 2.780997 2.831008 2.757129 2.731278 2.858040 2.687185 2.756276 2.699073 2.672606 2.692070 2.734139 2.750809 2.773319 2.750967 2.774586 2.852809 2.760467 2.739222 3.082387 2.771914 2.786874 2.849784 2.899976 2.857154 2.741719 3.180509 3.073886 3.263477 3.243675 3.209502 3.763819 5.168858 57.408570 57.408078 57.412752 57.411451 57.410278 57.406040 57.399056 57.409506 57.410375 57.405779 57.404718 57.403784 57.384271 57.392426 57.385829 57.395404 57.394433 57.398708 57.395316 57.390464 57.384607 57.386891 57.387897 80.072210 80.072953 105.842585 1.069741465533D+03 PT18390.900S 2017-11-23T00:12:40.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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 1.13245 0.85920 0.97401 0.83958 1.03447 1.32242 1.04838 0.27055 0.42113 0.26333 1.15953 0.83072 0.83836 0.79157 0.91867 0.91168 1.14015 0.11723 0.06786 0.33140 1.15911 0.83112 0.82312 0.74530 0.99979 1.02816 1.09804 0.17678 0.25928 0.35866 1.17429 0.81391 0.72128 0.62957 0.87213 0.88652 0.88006 0.05651 0.10824 0.04589 1.17434 0.81411 0.72653 0.67779 0.85924 0.83806 0.93007 0.06109 0.11528 0.24438 1.17420 0.81409 0.71659 0.69309 0.89852 0.93096 0.86597 0.13609 0.26993 0.11409 1.17433 0.81419 0.72982 0.64066 0.89020 0.85767 0.88151 0.08824 0.12139 0.16052 1.17460 0.81372 0.79363 0.33806 0.77520 0.91243 0.78545 0.08195 0.05120 0.09471 1.17421 0.81408 0.72306 0.66131 0.86604 0.89391 0.94261 0.06214 0.16240 0.24210 1.17421 0.81384 0.73796 0.40702 0.90046 0.87695 0.87007 -0.09215 -0.03712 0.10883 1.17431 0.81410 0.72890 0.68895 0.79865 0.91174 0.93298 0.07002 0.14540 0.23005 1.17436 0.81388 0.75407 0.36468 0.84270 0.86273 0.86302 -0.01384 -0.00152 0.10541 1.17429 0.81378 0.74989 0.45142 0.89671 0.88937 0.85087 -0.10784 0.02921 0.13243 1.17432 0.81392 0.75887 0.30156 0.91732 0.85330 0.82596 -0.00022 0.01840 0.13603 1.17419 0.81418 0.71888 0.66261 0.93405 0.86857 0.89678 0.22254 0.08098 0.13982 1.17437 0.81392 0.75699 0.38444 0.88305 0.83733 0.87754 -0.07712 0.01414 -0.12581 1.17432 0.81399 0.74927 0.53279 0.93588 0.87954 0.82625 0.20144 0.12312 0.19061 1.17430 0.81412 0.74653 0.51699 0.93458 0.87738 0.83905 0.17847 0.10482 0.18530 1.17423 0.81431 0.72783 0.66841 0.91808 0.88678 0.91285 0.22372 0.16407 0.19617 1.17436 0.81412 0.75081 0.51614 0.90943 0.88512 0.83307 0.01353 0.15069 0.22310 1.17435 0.81399 0.75216 0.53922 0.90188 0.85129 0.87679 0.21279 0.13347 0.11481 1.17436 0.81402 0.75233 0.53718 0.88248 0.85245 0.89525 0.14002 0.17826 0.23884 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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 1.13254 0.85913 0.97673 0.86219 1.01220 1.32533 1.02756 0.28295 0.43982 0.29219 1.15939 0.83090 0.82819 0.75878 0.94631 0.92396 1.14404 0.12756 0.06312 0.31684 1.15912 0.83113 0.82256 0.75087 0.99748 1.01981 1.10665 0.18164 0.23695 0.38578 1.17432 0.81392 0.72261 0.63598 0.86437 0.89287 0.87044 0.01586 0.13138 0.04609 1.17434 0.81413 0.72730 0.67330 0.86495 0.83038 0.93220 0.06405 0.09982 0.25318 1.17424 0.81410 0.71747 0.70110 0.89753 0.92844 0.85069 0.16917 0.25711 0.11045 1.17433 0.81421 0.72991 0.64349 0.88149 0.87418 0.87441 0.08814 0.13529 0.15084 1.17470 0.81374 0.79381 0.36678 0.75925 0.91015 0.75807 0.08966 0.06264 0.10245 1.17423 0.81407 0.72383 0.66500 0.85920 0.88699 0.94773 0.05860 0.15412 0.23809 1.17424 0.81389 0.73452 0.44645 0.89105 0.87418 0.86519 -0.09849 -0.06657 0.13925 1.17431 0.81413 0.72936 0.67955 0.80131 0.91670 0.92657 0.08099 0.15066 0.20555 1.17438 0.81389 0.75377 0.39428 0.86053 0.85260 0.84484 -0.05876 0.00536 0.12900 1.17431 0.81381 0.74875 0.46801 0.89698 0.88728 0.83924 -0.10031 -0.00021 0.16040 1.17431 0.81393 0.75890 0.30116 0.90688 0.86033 0.83086 0.00072 0.00254 0.14103 1.17421 0.81422 0.72017 0.64295 0.88463 0.88300 0.92308 0.10838 0.14627 0.19400 1.17441 0.81396 0.75638 0.40190 0.89321 0.83718 0.84788 -0.12977 0.01050 -0.05646 1.17436 0.81401 0.74790 0.55512 0.92907 0.87720 0.81159 0.18904 0.11755 0.20197 1.17433 0.81415 0.74504 0.53427 0.92991 0.87551 0.82559 0.17076 0.09379 0.20024 1.17425 0.81435 0.72285 0.69962 0.86825 0.90997 0.92531 0.14093 0.22207 0.23463 1.17440 0.81415 0.75070 0.52707 0.90770 0.88335 0.81671 0.02517 0.13819 0.22650 1.17438 0.81399 0.75157 0.55753 0.91624 0.85077 0.84533 0.21465 0.12421 0.12082 1.17439 0.81405 0.75116 0.55639 0.89183 0.85235 0.86754 0.13477 0.17001 0.23742 1.17441 0.81418 0.75238 0.53128 0.90479 0.88650 0.81240 -0.00327 0.14771 0.20582 1.17442 0.81413 0.75508 0.52473 0.89060 0.84989 0.86239 0.03763 0.12753 0.19011 1.17442 0.81415 0.75550 0.52041 0.90632 0.84615 0.84982 0.16658 0.10922 0.07815 1.17442 0.81417 0.75519 0.53548 0.88809 0.85985 0.85373 0.05094 0.18643 0.12731 0.51459 0.25145 0.51162 0.27985 0.51569 0.27095 0.51273 0.26405 0.51133 0.24071 0.51505 0.24016 0.51127 0.29128 0.50516 0.22896 0.50839 0.25816 0.51258 0.26285 0.51201 0.29210 0.49444 0.20148 0.51323 0.27155 0.50639 0.22611 0.51644 0.26200 0.51540 0.25768 0.51282 0.28802 0.51026 0.25700 0.50979 0.26233 0.51673 0.26667 0.51310 0.23856 0.51631 0.25103 0.51636 0.26515 0.51612 0.25754 0.51619 0.25818 0.51588 0.25560 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 O N N C 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 -0.210645 -0.099107 -0.491975 -0.167831 -0.433648 -0.620288 -0.366286 0.168738 -0.521863 0.226301 -0.479130 0.230107 0.111738 0.209333 -0.490912 0.450796 -0.417819 -0.363583 -0.712233 -0.263926 -0.369501 -0.449924 -0.226199 -0.226519 -0.220717 -0.245615 0.233964 0.208532 0.213360 0.223220 0.247961 0.244794 0.197452 0.265889 0.233449 0.224577 0.195885 0.304085 0.215222 0.267497 0.221561 0.226919 0.199164 0.232736 0.227878 0.216596 0.248335 0.232664 0.218483 0.226337 0.225628 0.228520 0.00000 3.16403231e-01 -6.79347607e-01 -8.75262470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8042 -1.7267 -0.2225 1.9178 -130.4918 -143.7391 -165.4821 5.4064 5.6135 -5.2805 16.0793 2.8319 -18.9111 5.4064 5.6135 -5.2805 -120.7133 22.5405 12.3883 -15.8204 19.0494 36.1218 25.4214 37.1650 -3.4101 -7.7271 -9441.5931 -2693.1974 -2339.5635 -664.1853 25.1942 -885.3705 596.9735 -90.2976 689.5908 -2061.4954 -2209.3601 -754.1456 97.1541 -86.6147 -311.5520 0 -1075.3286405 4.559E-9 5.596E-5 11.954529,2.1054339,-14.059963,4.0195379,4.1735356,-3.9259472 C01 [X(C23H26N2O1)] 0.3164032 -0.6793476 -0.0875262 @ -0.000048297 -0.000093394 -0.000057974 -0.000003000 -0.000046567 -0.000027477 -0.000015212 -0.000091618 -0.000193782 -0.000068496 -0.000096407 -0.000326641 -0.000024408 -0.000017146 0.000031750 0.000171932 -0.000041540 0.000185544 0.000011971 0.000047204 0.000035050 -0.000111659 0.000072897 0.000165441 -0.000003460 0.000033551 -0.000071940 -0.000068072 0.000035468 0.000018104 -0.000028579 -0.000022018 0.000001505 0.000076732 0.000252028 0.000052542 -0.000053319 -0.000021909 0.000030933 0.000067642 -0.000011533 0.000029492 -0.000056328 -0.000121542 0.000046892 0.000021856 0.000028875 -0.000022825 0.000018369 0.000046873 -0.000030431 0.000005672 0.000020859 -0.000041321 0.000025807 -0.000032653 -0.000046026 0.000051161 -0.000046518 0.000018922 -0.000012909 -0.000006240 0.000003738 0.000008061 -0.000000065 -0.000014782 -0.000069661 -0.000005280 0.000015129 0.000025928 0.000014351 0.000002113 -0.000002719 -0.000026149 0.000025496 -0.000024590 -0.000004784 -0.000004056 -0.000008828 0.000012065 0.000020297 -0.000005481 0.000009035 0.000011929 0.000000768 0.000003734 0.000001032 -0.000001450 -0.000010308 -0.000041089 -0.000040172 -0.000015969 -0.000017975 -0.000003226 0.000000508 -0.000012252 0.000005831 -0.000026087 0.000003274 0.000006499 -0.000008031 0.000012551 0.000015842 0.000019503 0.000003700 0.000019720 0.000023455 -0.000004367 -0.000007257 0.000003232 0.000019335 -0.000010756 0.000034375 0.000088105 -0.000023655 0.000008141 -0.000021696 0.000136907 0.000040172 0.000036242 0.000009780 0.000004401 0.000003216 -0.000013758 -0.000007364 0.000011839 -0.000003819 0.000017371 0.000063095 -0.000001233 0.000030703 0.000012993 0.000022554 -0.000017032 -0.000000267 -0.000003169 0.000003167 -0.000007196 -0.000007633 -0.000000933 0.000001999 0.000001094 -0.000001428 0.000002990 0.000008859 0.000004088 -0.000005062 -0.000005694 0.000001887 -0.000003591 0.000005209 0.000003581 0.000000262 0.000008646 0.000000993 -0.000004761 320.25889999999976 AuxInfo=1/0/N:19,15,26,24,25,20,23,21,22,17,18,9,7,6,11,5,16,4,13,10,12,14,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:52O1NNCCCCC3CC3CC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s3s10;s10;s3s13;s12;s11;s13;s14;s15;s17;s16;s16;s18s20;s21;s22;s24s25;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216141 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:19,15,26,24,25,20,23,21,22,17,18,9,7,6,11,5,16,4,13,10,12,14,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:52O1NNCCCCC3CC3CC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s3s10;s10;s3s13;s12;s11;s13;s14;s15;s17;s16;s16;s18s20;s21;s22;s24s25;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000216141-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 000216141 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 16 14 14 12 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 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 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 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000421 0.000083 0.076233 0.023992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.621173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.0813346608 312 728 312 93 93 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 52 52 52 1.00e+00 60 F C23H26N2O 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 0 320.25889999999976 AuxInfo=1/0/N:19,15,26,24,25,20,23,21,22,17,18,9,7,6,11,5,16,4,13,10,12,14,8,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:52O1NNCCCCC3CC3CC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s3s10;s10;s3s13;s12;s11;s13;s14;s15;s17;s16;s16;s18s20;s21;s22;s24s25;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s15;s15;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3299964 0.1179895 0.0950846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 18422 LenP2D= 56670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 300 300 300 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.89793804612 -1074.98606244434 -0.088124398219 -1075.21612116136 -0.230058717018 -1074.20935862571 1.006762535645 -1075.20968072162 -1.000322095912 -1075.32746323245 -0.117782510829 -1075.32830291259 -0.000839680134 -1075.32857283610 -0.000269923515 -1075.32859367118 -0.000020835074 -1075.32861208077 -0.000018409595 -1075.32862404206 -0.000011961286 -1075.32861797763 0.000006064427 -1075.32862510196 -0.000007124331 -1075.32862537443 -0.000000272465 -1075.32862537713 -0.000000002703 -1075.32862537733 -0.000000000202 -1075.32862537731 0.000000000020 -1075.32862538 17 1.069741581276e+03 -6.991951559421e+03 2.600800018106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 730000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.64D+02 1.04D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.65D+02 2.61D+00. 156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 5.18D-01 5.74D-02. 156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.21D-04 9.19D-04. 93 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.11D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.29D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.04D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 726 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.645 22.487 296.221 -1.755 15.134 161.015 539.381 58.428 573.633 -16.910 28.800 285.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10302.200S 2017-11-23T00:55:54.000+01:00 -18.74846 -14.03191 -13.99964 -9.98008 -9.93112 -9.93016 -9.92975 -9.92732 -9.92592 -9.91527 -9.90964 -9.90763 -9.90665 -9.90632 -9.90609 -9.90407 -9.90220 -9.90031 -9.89742 -9.89696 -9.89512 -9.89375 -9.89242 -9.89155 -9.88879 -9.88764 -0.94183 -0.88854 -0.85416 -0.77680 -0.75452 -0.73918 -0.71477 -0.70307 -0.69502 -0.68464 -0.67363 -0.65621 -0.64215 -0.62173 -0.60946 -0.57739 -0.57037 -0.55013 -0.54273 -0.54210 -0.52096 -0.51293 -0.50009 -0.47339 -0.46389 -0.45919 -0.43450 -0.42766 -0.42368 -0.41451 -0.41311 -0.40836 -0.40204 -0.40036 -0.39582 -0.38301 -0.38174 -0.37526 -0.37392 -0.37198 -0.36256 -0.36217 -0.35894 -0.35584 -0.34468 -0.33856 -0.33358 -0.32553 -0.31725 -0.31549 -0.31402 -0.31032 -0.30792 -0.30226 -0.29915 -0.29720 -0.29235 -0.28436 -0.28091 -0.28012 -0.23363 -0.22657 -0.22081 -0.19032 -0.18821 -0.17656 -0.16612 -0.06027 -0.04036 -0.03807 -0.03409 -0.00225 0.02968 0.05042 0.06600 0.07258 0.08174 0.09086 0.09556 0.10265 0.10614 0.11056 0.11141 0.11855 0.12064 0.12567 0.12759 0.13171 0.13626 0.13799 0.14124 0.14303 0.14486 0.14977 0.15427 0.15922 0.16107 0.16581 0.16900 0.17119 0.17570 0.17886 0.18056 0.18687 0.19035 0.19434 0.20117 0.20259 0.21069 0.21601 0.21808 0.21997 0.22168 0.22963 0.23123 0.23420 0.24327 0.24914 0.25416 0.26048 0.26339 0.27101 0.27883 0.28051 0.28768 0.28828 0.29099 0.29546 0.29956 0.30622 0.30839 0.31765 0.32041 0.32692 0.32824 0.33897 0.34569 0.34694 0.34806 0.35201 0.35292 0.35992 0.36274 0.36836 0.37140 0.37638 0.38261 0.38490 0.38721 0.39246 0.39886 0.39969 0.40190 0.40362 0.40975 0.41580 0.41925 0.42158 0.42359 0.43130 0.43915 0.44064 0.44739 0.45349 0.45532 0.46620 0.47241 0.48521 0.48724 0.49011 0.50102 0.50652 0.50777 0.51435 0.52798 0.53534 0.54164 0.55390 0.55554 0.57586 0.58563 0.58678 0.60227 0.60319 0.61007 0.61282 0.61847 0.62991 0.63320 0.63716 0.65109 0.65540 0.67491 0.68918 0.71243 0.72172 0.73199 0.74882 0.75590 0.78528 0.79895 0.80526 0.83009 0.84672 0.85318 0.86710 0.87644 0.88488 0.89710 0.90085 0.91295 0.91936 0.92457 0.93129 0.93608 0.94427 0.96509 0.96728 0.98580 0.99726 1.00533 1.01366 1.02758 1.03530 1.04105 1.05223 1.06276 1.07732 1.08649 1.08905 1.10523 1.11814 1.12362 1.13404 1.15084 1.15909 1.16656 1.17587 1.18144 1.18967 1.19857 1.20636 1.21525 1.23147 1.25355 1.26612 1.29592 1.30458 1.32624 1.35461 1.37366 1.37670 1.40440 1.46521 1.48431 1.49379 1.50327 1.53201 1.56593 1.72617 22.32116 22.35181 22.46341 22.51944 22.53485 22.55698 22.56846 22.57493 22.58954 22.59588 22.60755 22.62841 22.65362 22.66361 22.66897 22.68434 22.68990 22.69390 22.70498 22.71188 22.77440 22.79025 22.83445 31.52807 31.53583 41.56305 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 O N N C 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 -0.210556 -0.099160 -0.492058 -0.167598 -0.433619 -0.620040 -0.366346 0.168397 -0.521691 0.226134 -0.479137 0.230229 0.111531 0.209456 -0.490926 0.450801 -0.417740 -0.363501 -0.712243 -0.263976 -0.369558 -0.449906 -0.226145 -0.226454 -0.220781 -0.245612 0.233968 0.208524 0.213329 0.223180 0.247898 0.244817 0.197450 0.265853 0.233418 0.224579 0.195882 0.304084 0.215235 0.267529 0.221536 0.226893 0.199149 0.232738 0.227872 0.216618 0.248376 0.232634 0.218454 0.226296 0.225666 0.228518 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 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.210556 -0.099160 -0.187974 0.066371 -0.011766 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