Gaussian 09 GINC-KIMIK2072 CBGUSER 000254479 EM64L-G09RevD.01 14-Feb-2018 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 372.2457999999997 0 1 AuxInfo=1/0/N:29,26,27,28,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:55O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s2;s24;s25s27;s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31895.inp" -scrdir="/scratch/" chk=000254479.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 000254479 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 16 16 16 16 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 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 (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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 20 21 22 22 23 24 24 25 25 26 26 26 27 27 28 29 29 29 16 19 26 19 20 21 8 20 21 9 16 42 10 11 16 14 15 19 12 30 31 13 32 33 13 34 35 36 37 17 38 39 18 40 41 18 43 44 45 46 22 23 23 24 25 27 47 28 48 29 49 50 28 51 52 53 54 55 1.2176 1.3662 1.4662 1.211 1.2053 1.1997 1.4888 1.4449 1.4514 1.4849 1.3939 1.0347 1.5475 1.5491 1.5694 1.5455 1.5519 1.5495 1.5369 1.105 1.1094 1.5365 1.1069 1.1038 1.5422 1.1051 1.1023 1.1026 1.1044 1.5378 1.1008 1.1105 1.5375 1.1003 1.1103 1.5436 1.1019 1.1054 1.1031 1.1035 1.4986 1.5031 1.4211 1.3784 1.3781 1.4155 1.091 1.4156 1.0911 1.5139 1.105 1.1047 1.3901 1.0914 1.0915 1.1008 1.0976 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 20 9 9 16 6 6 6 10 10 11 7 7 7 14 14 15 8 8 8 12 12 30 8 8 8 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 9 9 9 17 17 38 9 9 9 18 18 40 1 1 7 14 14 14 18 18 43 15 15 15 17 17 45 2 2 3 4 4 6 5 5 6 20 20 23 21 21 22 22 22 27 23 23 28 2 2 2 29 29 49 24 24 28 25 25 27 26 26 26 53 53 54 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 26 20 21 21 16 42 42 10 11 16 11 16 16 14 15 19 15 19 19 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 7 8 8 18 43 44 43 44 44 17 45 46 45 46 46 3 9 9 6 22 22 6 23 23 23 24 24 22 25 25 27 47 47 28 48 48 29 49 50 49 50 50 28 51 51 27 52 52 53 54 55 54 55 55 117.72 122.8473 125.473 111.6393 123.159 116.6403 119.8857 113.2026 111.8592 106.6624 104.1623 108.6423 112.3906 113.1595 113.1716 105.0458 105.0075 112.5156 107.9968 105.5337 111.191 111.3454 110.932 112.2244 105.7298 105.3727 109.9437 113.4182 110.4562 112.5359 105.1881 107.1766 110.473 110.8611 110.6322 111.4348 106.3096 106.8937 110.9515 110.7618 111.4284 110.6433 106.2216 105.2071 112.2224 109.711 112.2523 110.3006 107.1688 105.8306 112.6185 109.1445 112.7488 110.0404 106.4535 122.2953 121.8992 115.7916 107.1496 110.9663 110.1445 111.364 110.303 106.9444 107.3177 110.99 110.5189 110.6071 110.9395 106.5113 122.2399 111.5557 126.2045 124.3692 130.1006 105.5265 125.4077 129.6745 104.9137 108.7545 129.9225 121.322 109.1515 129.5975 121.2509 117.5977 121.4658 120.9365 117.6258 121.4644 120.9098 109.7498 100.58 108.5858 113.3858 112.7091 111.0658 121.0914 118.8945 120.0141 121.1121 118.8755 120.0124 111.1042 111.5479 111.5117 107.1484 107.4535 107.8595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 26 26 19 19 19 20 20 20 21 21 21 8 8 21 21 8 8 20 20 16 16 16 42 42 42 9 9 42 42 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 11 11 7 7 7 15 15 15 19 19 19 7 7 7 14 14 14 19 19 19 7 7 14 14 15 15 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 14 14 14 43 43 43 44 44 44 4 4 6 6 5 5 6 6 20 20 24 24 20 20 23 23 21 21 22 22 22 22 47 47 23 23 48 48 2 2 2 49 49 49 50 50 50 24 24 51 51 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 19 19 26 26 26 8 8 8 8 8 8 20 20 20 20 21 21 21 21 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 28 28 28 28 3 9 29 49 50 10 11 16 10 11 16 4 22 4 22 5 23 5 23 14 15 19 14 15 19 1 8 1 8 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 7 1 7 1 7 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 2 3 2 3 2 3 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 15 45 46 23 24 23 24 22 25 22 25 21 25 21 25 27 47 27 47 28 48 28 48 28 51 28 51 27 52 27 52 53 54 55 53 54 55 53 54 55 25 52 25 52 -2.763 177.2401 -78.2051 162.0537 45.4008 -160.9068 -43.598 79.6653 21.6027 138.9115 -97.8252 0.3054 -179.0563 178.1069 -1.2548 -2.0159 178.6585 -179.748 0.9265 -58.1713 61.1327 178.7172 128.2938 -112.4022 5.1824 3.2301 -178.0977 176.5641 -4.7637 153.0745 32.7127 -84.9124 31.3419 -89.0199 153.3549 -88.6411 150.9971 33.372 -154.9063 -35.8712 81.5727 -32.2879 86.7472 -155.8089 85.1327 -155.8322 -38.3883 105.1616 -73.5163 -17.1819 164.1401 -131.9066 49.4155 154.8374 -82.8207 36.1977 30.936 153.2778 -87.7038 -86.2834 36.0584 155.0768 -152.0593 84.3289 -33.6688 -28.1656 -151.7774 90.2249 92.0956 -31.5162 -149.5139 141.4046 -38.5922 17.8806 -162.1162 -97.5486 82.4546 -18.6095 101.9935 -140.4213 101.9219 -137.475 -19.8898 -140.0544 -19.4513 98.1339 21.0014 142.6786 -99.6074 -97.6916 23.9856 141.6997 145.0811 -93.2417 24.4724 -1.4994 -122.8752 119.1848 -122.0013 116.6229 -1.3171 119.952 -1.4238 -119.3637 -22.0441 -143.8148 97.9554 -144.3666 93.8627 -24.3672 96.1993 -25.5714 -143.8012 14.6056 -106.3584 135.6972 138.1354 17.1713 -100.7731 -103.1874 135.8485 17.9041 4.5963 125.8016 -116.2298 126.1172 -112.6775 5.291 -115.3018 5.9035 123.872 -178.2183 1.3995 1.0929 -179.2893 -179.488 0.3939 -0.2023 179.6796 -0.5543 179.5521 179.7888 -0.1047 -179.5436 0.4136 0.0327 179.9899 -179.7833 0.2697 0.0862 -179.8608 0.0523 -179.9994 -179.9051 0.0431 -0.0011 -179.9762 179.9462 -0.029 69.5549 -49.9303 -170.5979 -178.8648 61.65 -59.0176 -51.6003 -171.0854 68.247 -0.0694 179.9054 179.9828 -0.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 21614 LenP2D= 65392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.13D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00201 0.00271 0.00392 0.00429 0.00492 0.00529 0.00735 0.00767 0.00824 0.00993 0.01113 0.01174 0.01498 0.01657 0.01731 0.01838 0.01870 0.01984 0.01995 0.02052 0.02063 0.02125 0.02142 0.02194 0.02203 0.02217 0.02258 0.03589 0.03938 0.03992 0.04021 0.04083 0.04295 0.04469 0.04656 0.04849 0.04886 0.04939 0.05077 0.05139 0.05192 0.05210 0.05334 0.05443 0.05539 0.05568 0.05635 0.05652 0.05684 0.05751 0.05814 0.05882 0.06637 0.06859 0.07124 0.07140 0.07216 0.07268 0.07322 0.07398 0.07473 0.07716 0.08719 0.09047 0.09192 0.09448 0.09516 0.11287 0.11372 0.11660 0.12465 0.13404 0.13781 0.15537 0.15804 0.15962 0.16000 0.16001 0.16004 0.16009 0.16052 0.18226 0.18657 0.20320 0.20885 0.21999 0.22225 0.22463 0.23124 0.24158 0.24428 0.24538 0.24901 0.24979 0.24992 0.25152 0.25508 0.25786 0.25919 0.26084 0.26338 0.26492 0.27066 0.27231 0.27640 0.27787 0.28097 0.28383 0.28857 0.29813 0.30822 0.30968 0.31567 0.31941 0.32527 0.32590 0.32696 0.32872 0.32971 0.33119 0.33133 0.33154 0.33168 0.33215 0.33266 0.33331 0.33406 0.33425 0.33435 0.33518 0.33585 0.33617 0.33653 0.33817 0.33979 0.34109 0.34616 0.34647 0.34692 0.34709 0.34779 0.35957 0.37591 0.38493 0.39201 0.40804 0.42207 0.42610 0.45652 0.46270 0.47796 0.49435 0.51602 0.54073 0.79346 0.97794 0.98247 1.03979 RFO step: Lambda=-3.03930462D-07. 1 2 3 0.00146225 0.00000119 0.00000000 0.00000508 0.00000502 0.00000502 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 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 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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 2.40256 2.61988 2.83454 2.37366 2.38072 2.36628 2.83302 2.70367 2.72789 2.80031 2.59992 1.95242 2.94070 2.95583 2.98236 2.96306 2.96976 2.90967 2.94247 2.08741 2.07472 2.92626 2.09253 2.07735 2.95543 2.08429 2.08710 2.08641 2.08992 2.93682 2.08587 2.08361 2.92894 2.08746 2.08371 2.95991 2.08725 2.08384 2.08425 2.08760 2.82170 2.83161 2.66784 2.65161 2.65073 2.68197 2.06810 2.68220 2.06823 2.89192 2.08154 2.08624 2.68096 2.06976 2.06981 2.08365 2.08597 2.08983 2.03090 2.15783 2.19687 1.92671 2.16638 2.02451 2.09222 1.96860 1.96249 1.90133 1.77540 1.90805 1.94563 1.97827 1.97993 1.83298 1.79889 1.95209 1.92505 1.83282 1.89478 1.94837 1.93496 1.96324 1.88884 1.80215 1.87888 1.99995 1.92691 1.97826 1.87541 1.85338 1.92479 1.92853 1.93330 1.94870 1.87591 1.83891 1.94193 1.92063 1.96749 1.92696 1.86870 1.86115 1.95092 1.86077 1.97166 1.92496 1.89141 1.84971 1.95444 1.85714 1.97813 1.92738 1.89339 2.15786 2.11211 2.01318 1.86424 1.92345 1.93336 1.94617 1.91785 1.87947 1.85831 1.92967 1.92907 1.91636 1.95273 1.87837 2.15009 1.95627 2.17682 2.19348 2.22774 1.86149 2.21429 2.22229 1.84658 1.88932 2.27098 2.12265 1.89736 2.26460 2.12119 2.04890 2.10875 2.12553 2.04962 2.10816 2.12540 1.93473 1.80162 1.89108 1.95928 1.94485 1.92629 2.11178 2.08849 2.08291 2.11220 2.08820 2.08279 1.93485 1.93726 1.91225 1.90393 1.88693 1.88731 -0.02420 3.11510 -1.45998 2.72199 0.67922 -2.73430 -0.73884 1.42696 0.47751 2.47297 -1.64442 -0.04911 3.12366 3.03179 -0.07862 0.01689 -3.13244 -3.06235 0.07151 -1.03306 1.01078 3.11425 2.09520 -2.14415 -0.04067 -0.01747 3.13277 3.13794 0.00499 2.75635 0.68597 -1.39468 0.65025 -1.42013 2.78240 -1.40871 2.80409 0.72344 -2.86001 -0.82151 1.26338 -0.74962 1.28887 -2.90942 1.28213 -2.96256 -0.87766 1.95979 -1.19020 -0.19857 2.93463 -2.14766 0.98553 2.67570 -1.44478 0.61914 0.52851 2.69122 -1.52805 -1.53923 0.62348 2.68740 -2.72424 1.39378 -0.67225 -0.57815 -2.74331 1.47384 1.50837 -0.65679 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0.00169 0.00200 0.00202 0.00198 -0.00246 -0.00250 -0.00257 -0.00240 -0.00244 -0.00251 -0.00243 -0.00246 -0.00253 0.00025 0.00027 0.00019 0.00020 -0.00033 -0.00051 0.00011 -0.00006 -0.00019 -0.00003 -0.00020 -0.00004 0.00000 0.00005 0.00002 0.00007 0.00022 0.00016 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00097 -0.00102 -0.00119 -0.00110 -0.00115 -0.00132 -0.00101 -0.00107 -0.00123 -0.00002 0.00002 -0.00004 0.00000 0.00008 -0.00001 0.00027 0.00016 -0.00009 -0.00003 -0.00013 0.00004 0.00016 -0.00019 -0.00011 -0.00001 0.00013 0.00011 -0.00013 0.00014 0.00020 0.00002 -0.00009 -0.00006 0.00007 -0.00015 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00012 0.00002 0.00006 -0.00009 0.00001 -0.00003 -0.00006 0.00006 -0.00009 0.00002 -0.00005 0.00002 -0.00006 -0.00014 0.00001 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00007 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00001 0.00015 -0.00004 -0.00012 -0.00011 0.00009 0.00003 0.00026 -0.00001 0.00006 -0.00022 -0.00023 0.00013 0.00012 -0.00056 0.00004 -0.00003 0.00062 -0.00018 -0.00014 0.00009 -0.00012 0.00008 -0.00003 0.00011 0.00010 -0.00037 0.00009 0.00018 -0.00004 0.00003 -0.00003 -0.00004 0.00005 0.00001 -0.00002 0.00003 0.00008 0.00007 -0.00005 -0.00007 0.00000 -0.00003 0.00031 0.00010 -0.00013 0.00010 -0.00029 -0.00010 0.00002 -0.00014 -0.00035 0.00008 0.00027 0.00009 -0.00007 0.00008 -0.00001 -0.00006 0.00018 -0.00003 0.00003 -0.00011 -0.00001 0.00014 0.00002 0.00005 -0.00001 -0.00018 -0.00002 -0.00016 0.00033 -0.00017 0.00003 -0.00005 0.00001 -0.00011 0.00005 0.00006 0.00006 -0.00013 0.00007 -0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00007 -0.00006 -0.00008 -0.00010 0.00004 -0.00001 0.00010 0.00003 -0.00002 -0.00004 0.00006 0.00002 -0.00008 0.00006 -0.00023 0.00007 0.00007 0.00010 -0.00015 0.00014 -0.00039 -0.00083 -0.00150 -0.00139 -0.00140 -0.00063 -0.00075 -0.00055 -0.00041 -0.00053 -0.00033 0.00012 0.00020 -0.00007 0.00001 -0.00006 -0.00032 0.00012 -0.00014 0.00114 0.00079 0.00028 0.00185 0.00150 0.00099 0.00031 0.00048 -0.00043 -0.00026 0.00074 0.00068 0.00055 0.00076 0.00070 0.00058 0.00082 0.00076 0.00063 -0.00024 -0.00014 -0.00031 -0.00007 0.00002 -0.00014 -0.00040 -0.00031 -0.00047 0.00002 -0.00014 -0.00019 -0.00035 0.00013 -0.00003 -0.00154 -0.00114 -0.00129 -0.00090 -0.00050 -0.00065 -0.00097 -0.00057 -0.00072 0.00064 0.00061 0.00080 0.00046 0.00043 0.00062 0.00108 0.00105 0.00124 0.00077 0.00032 0.00023 -0.00022 0.00002 -0.00043 -0.00122 -0.00126 -0.00121 -0.00115 -0.00119 -0.00114 -0.00097 -0.00100 -0.00096 -0.00063 -0.00062 -0.00065 -0.00033 -0.00033 -0.00036 -0.00048 -0.00047 -0.00050 0.00115 0.00105 0.00114 0.00121 0.00112 0.00120 0.00118 0.00108 0.00117 0.00103 0.00093 0.00085 0.00063 0.00053 0.00044 0.00090 0.00080 0.00071 0.00026 0.00017 0.00016 0.00015 0.00006 0.00004 0.00053 0.00044 0.00042 -0.00081 -0.00071 -0.00086 -0.00061 -0.00051 -0.00066 -0.00068 -0.00058 -0.00073 0.00022 0.00023 0.00014 0.00015 -0.00004 -0.00026 0.00022 0.00001 -0.00022 -0.00003 -0.00022 -0.00003 0.00005 0.00007 0.00005 0.00007 0.00022 0.00016 -0.00001 -0.00008 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 -0.00002 0.00010 0.00005 -0.00156 -0.00159 -0.00185 -0.00174 -0.00177 -0.00203 -0.00163 -0.00165 -0.00192 -0.00001 0.00004 -0.00003 0.00002 2.40264 2.61987 2.83480 2.37382 2.38063 2.36625 2.83289 2.70371 2.72805 2.80012 2.59981 1.95241 2.94082 2.95593 2.98222 2.96321 2.96996 2.90969 2.94238 2.08735 2.07479 2.92610 2.09252 2.07735 2.95542 2.08427 2.08710 2.08644 2.08991 2.93670 2.08589 2.08368 2.92885 2.08747 2.08368 2.95985 2.08731 2.08375 2.08428 2.08755 2.82172 2.83155 2.66769 2.65161 2.65076 2.68193 2.06808 2.68215 2.06821 2.89198 2.08153 2.08621 2.68097 2.06975 2.06981 2.08363 2.08592 2.08983 2.03091 2.15798 2.19683 1.92659 2.16628 2.02460 2.09224 1.96886 1.96247 1.90139 1.77519 1.90782 1.94576 1.97840 1.97937 1.83301 1.79886 1.95271 1.92487 1.83269 1.89487 1.94825 1.93504 1.96321 1.88895 1.80225 1.87851 2.00004 1.92709 1.97822 1.87544 1.85336 1.92475 1.92857 1.93331 1.94868 1.87594 1.83900 1.94200 1.92058 1.96742 1.92697 1.86867 1.86147 1.95102 1.86063 1.97176 1.92467 1.89131 1.84973 1.95429 1.85679 1.97821 1.92765 1.89349 2.15779 2.11219 2.01317 1.86419 1.92363 1.93333 1.94620 1.91774 1.87947 1.85844 1.92969 1.92912 1.91636 1.95255 1.87835 2.14993 1.95660 2.17665 2.19351 2.22770 1.86150 2.21418 2.22234 1.84664 1.88938 2.27085 2.12272 1.89734 2.26465 2.12115 2.04887 2.10879 2.12552 2.04962 2.10823 2.12534 1.93465 1.80152 1.89112 1.95927 1.94495 1.92632 2.11176 2.08845 2.08297 2.11222 2.08812 2.08284 1.93463 1.93733 1.91231 1.90403 1.88678 1.88745 -0.02459 3.11427 -1.46148 2.72060 0.67783 -2.73493 -0.73959 1.42641 0.47710 2.47244 -1.64475 -0.04900 3.12385 3.03172 -0.07861 0.01683 -3.13276 -3.06222 0.07138 -1.03192 1.01157 3.11453 2.09705 -2.14264 -0.03968 -0.01716 3.13325 3.13752 0.00473 2.75709 0.68665 -1.39413 0.65101 -1.41943 2.78297 -1.40789 2.80485 0.72407 -2.86025 -0.82165 1.26307 -0.74970 1.28890 -2.90956 1.28173 -2.96286 -0.87814 1.95981 -1.19034 -0.19876 2.93427 -2.14753 0.98551 2.67416 -1.44591 0.61785 0.52761 2.69072 -1.52870 -1.54020 0.62291 2.68668 -2.72360 1.39440 -0.67145 -0.57769 -2.74288 1.47446 1.50945 -0.65574 -2.72159 3.03873 -0.10564 0.88545 -2.25892 -1.10585 2.03296 -0.30964 1.78586 -2.42577 1.73355 -2.45414 -0.38258 -2.43186 -0.33636 1.73520 0.56371 2.70124 -1.51365 -1.44026 0.69728 2.76557 2.73787 -1.40779 0.66051 -0.15901 -2.28011 1.91408 -2.24894 1.91314 -0.17585 1.94416 -0.17694 -2.26593 -0.28331 -2.40026 1.80472 -2.43355 1.73268 -0.34552 1.73034 -0.38661 -2.46481 0.41235 -1.66854 2.53664 2.56253 0.48164 -1.59638 -1.59185 2.61045 0.53244 -0.08014 2.00943 -2.18946 2.02243 -2.17119 -0.08689 -2.17820 -0.08864 1.99566 -3.05494 0.06335 0.05459 -3.11031 3.09792 -0.03463 -0.03563 3.11500 -0.01132 3.12213 -3.13198 0.00146 -3.12267 0.01824 -0.00707 3.13384 3.13620 -0.00384 0.00465 -3.13540 0.00663 -3.13780 -3.13427 0.00449 -0.00501 3.13915 3.13501 -0.00401 1.15041 -0.96852 -3.05191 -3.12825 1.03601 -1.04738 -0.95731 -3.07624 1.12356 -0.00064 3.13839 -3.13940 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000021 0.008467 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.250352e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 20 21 22 22 23 24 24 25 25 26 26 26 27 27 28 29 29 29 16 19 26 19 20 21 8 20 21 9 16 42 10 11 16 14 15 19 12 30 31 13 32 33 13 34 35 36 37 17 38 39 18 40 41 18 43 44 45 46 22 23 23 24 25 27 47 28 48 29 49 50 28 51 52 53 54 55 1.2714 1.3864 1.5 1.2561 1.2598 1.2522 1.4992 1.4307 1.4435 1.4819 1.3758 1.0332 1.5561 1.5642 1.5782 1.568 1.5715 1.5397 1.5571 1.1046 1.0979 1.5485 1.1073 1.0993 1.5639 1.103 1.1044 1.1041 1.1059 1.5541 1.1038 1.1026 1.5499 1.1046 1.1027 1.5663 1.1045 1.1027 1.1029 1.1047 1.4932 1.4984 1.4118 1.4032 1.4027 1.4192 1.0944 1.4194 1.0945 1.5303 1.1015 1.104 1.4187 1.0953 1.0953 1.1026 1.1038 1.1059 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 8 8 20 9 9 16 6 6 6 10 10 11 7 7 7 14 14 15 8 8 8 12 12 30 8 8 8 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 9 9 9 17 17 38 9 9 9 18 18 40 1 1 7 14 14 14 18 18 43 15 15 15 17 17 45 2 2 3 4 4 6 5 5 6 20 20 23 21 21 22 22 22 27 23 23 28 2 2 2 29 29 49 24 24 28 25 25 27 26 26 26 53 53 54 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 26 20 21 21 16 42 42 10 11 16 11 16 16 14 15 19 15 19 19 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 7 8 8 18 43 44 43 44 44 17 45 46 45 46 46 3 9 9 6 22 22 6 23 23 23 24 24 22 25 25 27 47 47 28 48 48 29 49 50 49 50 50 28 51 51 27 52 52 53 54 55 54 55 55 116.3622 123.6344 125.8715 110.3924 124.1245 115.9961 119.8751 112.7927 112.4422 108.9383 101.7232 109.3234 111.4763 113.3467 113.4416 105.022 103.0686 111.8466 110.2975 105.013 108.563 111.6336 110.8652 112.4853 108.2225 103.2554 107.652 114.5889 110.4038 113.3461 107.4531 106.1911 110.2825 110.4964 110.7702 111.6521 107.4818 105.362 111.2645 110.0441 112.7289 110.4069 107.0686 106.6362 111.7795 106.614 112.9676 110.2922 108.3697 105.9804 111.9809 106.4065 113.3385 110.4306 108.4835 123.6365 121.015 115.3466 106.8133 110.2055 110.7734 111.5075 109.8845 107.6858 106.4731 110.5618 110.5275 109.7995 111.8834 107.6229 123.191 112.0862 124.7226 125.677 127.6402 106.6554 126.8695 127.3277 105.8012 108.2502 130.1178 121.6187 108.7105 129.7523 121.5351 117.3935 120.8225 121.784 117.4347 120.7888 121.7765 110.8519 103.2253 108.3507 112.2583 111.4316 110.3681 120.9963 119.6616 119.3419 121.0199 119.6451 119.3348 110.859 110.9967 109.5637 109.0869 108.1132 108.1349 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 26 26 19 19 19 20 20 20 21 21 21 8 8 21 21 8 8 20 20 16 16 16 42 42 42 9 9 42 42 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 11 11 7 7 7 15 15 15 19 19 19 7 7 7 14 14 14 19 19 19 7 7 14 14 15 15 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 14 14 14 43 43 43 44 44 44 4 4 6 6 5 5 6 6 20 20 24 24 20 20 23 23 21 21 22 22 22 22 47 47 23 23 48 48 2 2 2 49 49 49 50 50 50 24 24 51 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 19 19 26 26 26 8 8 8 8 8 8 20 20 20 20 21 21 21 21 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 28 28 28 3 9 29 49 50 10 11 16 10 11 16 4 22 4 22 5 23 5 23 14 15 19 14 15 19 1 8 1 8 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 7 1 7 1 7 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 2 3 2 3 2 3 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 15 45 46 15 45 46 15 45 46 23 24 23 24 22 25 22 25 21 25 21 25 27 47 27 47 28 48 28 48 28 51 28 51 27 52 27 52 53 54 55 53 54 55 53 54 55 25 52 25 -1.3866 178.4822 -83.6508 155.9587 38.9167 -156.6638 -42.3324 81.7585 27.3591 141.6906 -94.2186 -2.814 178.9725 173.7088 -4.5047 0.9677 -179.4754 -175.4596 4.0974 -59.1901 57.9132 178.4333 120.0463 -122.8505 -2.3304 -1.0008 179.4944 179.7908 0.2859 157.9273 39.3034 -79.9094 37.2563 -81.3676 159.4196 -80.7133 160.6628 41.45 -163.8663 -47.069 72.3866 -42.9503 73.847 -166.6974 73.4607 -169.742 -50.2864 112.2878 -68.1932 -11.3773 168.1417 -123.052 56.467 153.3064 -82.7795 35.4742 30.2813 154.1953 -87.5509 -88.1912 35.7229 153.9766 -156.0875 79.8579 -38.5172 -33.1256 -157.1802 84.4447 86.4232 -37.6313 -156.0064 174.0626 -6.071 50.7193 -129.4142 -63.3615 116.5049 -17.6711 102.394 -138.9171 99.3909 -140.544 -21.8551 -139.2795 -19.2145 99.4744 32.334 154.8054 -86.6885 -82.5014 39.97 158.4761 156.8955 -80.6331 37.873 -9.1767 -130.7012 109.6036 -128.9243 109.5512 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2457999999997 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0.00057 0.00730 -0.00546 0.00733 0.00287 -0.04901 -0.10118 0.00995 -0.03621 0.03497 -0.09368 -0.04450 0.00613 0.01833 -0.00192 -0.00256 -0.09345 -0.03540 -0.01523 0.02968 -0.00605 0.00961 -0.02051 0.01521 -0.01646 -0.02251 0.01287 0.00576 -0.05718 0.00018 -0.00082 0.04012 -0.00188 0.00002 0.00837 -0.00071 0.00629 -0.00557 -0.00221 0.00090 0.07210 -0.00561 0.00575 -0.01954 -0.35401 -0.11617 0.29479 -0.49042 0.17122 0.03004 -0.09739 -0.11735 0.05861 0.08039 0.14281 0.14549 0.02175 -0.11959 0.08647 -0.11454 -0.03508 0.22919 -0.16070 0.05361 -0.18846 0.05492 1.23559 -0.06865 0.89889 -0.13746 0.38648 0.18687 -0.71673 -0.91802 0.19273 0.11675 0.00209 0.04327 0.03071 -0.08180 0.26177 -0.00074 0.19675 -0.49025 -0.41667 0.15663 -0.00122 0.03559 -0.10346 -0.08836 -0.28805 0.11503 -0.12644 -0.07561 0.15312 -0.13529 -0.07351 -0.03632 -0.08271 -0.15023 0.11450 0.13580 -0.05233 0.10698 -0.11650 -0.12075 -0.00048 0.30904 0.05512 0.03615 -0.05981 -0.04929 0.12940 0.04556 0.02270 -0.07739 -0.19763 0.08205 -0.25934 0.52705 0.06534 0.05311 0.14712 -0.00845 -0.19524 -0.50518 0.05239 0.26411 0.22293 -0.24091 0.13854 -0.40592 -0.19878 0.00623 0.40546 0.37190 -0.12825 0.17761 -0.02591 0.31943 -0.15341 -0.03867 0.07693 -0.09508 -0.55398 0.38768 -0.24283 -0.04574 -0.25504 -0.36769 -0.07287 -0.27408 0.25675 -0.08597 -0.04007 -0.38780 -0.51078 -0.01094 -0.40516 0.01479 0.08135 -0.19362 -0.08053 0.12294 -0.23500 -0.08173 0.04716 0.09765 -0.00935 -0.03125 -0.37280 0.24525 0.20366 0.27844 0.09271 0.18560 -0.08271 -0.00774 0.14524 -0.80767 0.50265 0.03058 0.33337 0.34002 -0.16478 0.15974 -0.47208 -0.10959 0.19204 0.30664 0.06310 0.13894 -0.03693 0.32185 0.21575 0.04706 -0.05944 -0.11850 0.00054 -0.02214 -0.37846 0.45594 0.02267 -0.39968 0.14510 -0.11324 0.37674 0.32822 0.14266 0.15430 2.56697 0.16657 0.15609 0.25225 0.11751 0.25592 -0.53289 0.03933 0.04996 -0.18848 0.20306 0.21242 0.08243 0.19822 -0.08267 -0.29528 -0.01795 -0.16097 -0.01361 -0.18188 -0.21016 -0.03140 -0.28291 -0.03863 0.00522 -0.00269 0.23881 -0.03370 -0.16240 -0.14477 0.11967 0.16656 -0.14785 0.11078 0.01449 0.00126 -0.03094 -0.01245 -0.05553 -0.01861 0.01369 0.00157 -0.00161 0.00086 0.00306 -0.12556 -0.00134 0.03468 0.00819 -0.03922 0.00108 0.00581 -0.00482 0.00820 0.00473 -0.00041 -0.00072 -0.01166 0.02056 0.02908 0.00030 0.00190 0.00434 0.00094 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.1955 -4.3638 -0.9392 4.4680 -144.4833 -153.7492 -179.0593 -7.1228 -1.4301 -8.7251 14.6139 5.3481 -19.9621 -7.1228 -1.4301 -8.7251 -18.0902 -73.8709 4.7441 32.0084 -102.4754 3.3250 19.1857 -5.2633 -26.7543 -32.4230 -9171.7744 -4178.6884 -1783.6764 151.2505 151.8641 97.7282 76.6380 -104.1472 28.1052 -2019.0133 -1930.9685 -1046.9942 -55.2094 -0.2246 44.5843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2457999999997 AuxInfo=1/0/N:29,26,27,28,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:55O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s2;s24;s25s27;s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2292912 0.1140589 0.0941921 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= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 21548 LenP2D= 65113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.45D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 327 327 328 328 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1337.20677304064 -1336.61926180768 0.587511232956 -1337.42888871034 -0.809626902657 -1335.60329148351 1.825597226829 -1337.76441684115 -2.161125357641 -1337.80132490689 -0.036908065738 -1337.88407058429 -0.082745677405 -1337.88864564109 -0.004575056801 -1337.88967972521 -0.001034084115 -1337.88974567055 -0.000065945337 -1337.88975011222 -0.000004441673 -1337.88977057925 -0.000020467036 -1337.88978108259 -0.000010503334 -1337.88977406688 0.000007015709 -1337.88978317810 -0.000009111220 -1337.88978348052 -0.000000302416 -1337.88978348254 -0.000000002027 -1337.88978348349 -0.000000000947 -1337.88978348348 0.000000000011 -1337.88978348355 -0.000000000073 -1337.88978348 20 1.332682670997e+03 -8.956983912056e+03 3.369386638006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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. -7.69093920e-02 -1.71685421e+00 -3.69516418e-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 8 8 8 8 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 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 -0.011205825 0.038183430 0.060686669 -0.000943545 0.001457825 0.019122707 0.010911495 0.004834959 -0.066195035 -0.052989219 -0.016900358 -0.055405335 0.029779558 0.050531242 0.052448137 0.005447858 -0.007617720 -0.000741930 0.003852754 0.001255604 -0.008681072 0.001389163 -0.004471050 0.001253597 0.011228009 -0.006193613 -0.006260236 0.008705343 0.002508127 0.009716184 -0.000430715 -0.006046505 -0.009893852 -0.001948793 0.011088381 0.004290942 -0.006512539 0.005113341 -0.008781491 0.007608646 -0.000551621 0.008561458 0.001625647 0.014649558 -0.000880716 -0.001793285 -0.037722033 -0.055585326 -0.004411807 -0.008441560 0.010985768 -0.010316533 0.006748693 0.001661432 0.002655432 0.005604671 0.054858449 0.053028097 0.020241442 0.058741450 -0.031400064 -0.052709606 -0.051671889 -0.001497269 0.019441593 0.005506248 -0.014341830 0.007926280 -0.011317267 -0.000638414 -0.014146613 -0.006157151 0.011265876 -0.003924128 0.009623475 0.000124738 -0.009777612 0.004490242 -0.006303499 -0.011966905 -0.011156443 0.011456458 0.003252177 0.012831848 -0.006252680 0.005088663 -0.007312856 -0.002491136 -0.001677851 -0.003270257 -0.000111068 -0.002119279 -0.005842656 0.001846982 0.000313439 0.003250124 0.001932181 0.002570488 0.000138972 -0.000148607 -0.000478094 -0.000031361 0.001410316 0.000812148 0.000367452 0.000006534 -0.000486653 -0.001780051 -0.000910975 -0.000291788 0.000440325 -0.000141659 -0.000919254 -0.001424737 -0.004108038 0.000388218 -0.005435808 -0.000394382 -0.001130655 -0.003312507 0.000020347 -0.005858929 -0.000097052 0.000775144 0.002708876 0.006284028 0.000328462 0.000263098 0.001787049 0.000941628 0.001001617 -0.000326417 -0.001512051 -0.000502728 -0.000246494 -0.000191152 0.000882018 -0.000447850 -0.001668992 -0.000566360 -0.001922401 0.000891379 0.001792263 0.001613271 -0.002762619 -0.002968160 -0.006196134 -0.001929385 -0.001357323 -0.000777133 0.001092854 -0.002608030 0.000036258 0.001664977 -0.002072806 0.000843373 0.001769288 0.000157729 -0.001727643 -0.001820044 -0.000098888 0.005144946 -0.002583041 -0.005209758 -0.001805303 0.066195035 0.016956894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1337.91644734154 -1337.91651312317 -0.000065781623 -1337.91658737314 -0.000074249978 -1337.91659461411 -0.000007240970 -1337.91658697913 0.000007634984 -1337.91659681182 -0.000009832692 -1337.91659719387 -0.000000382051 -1337.91659721270 -0.000000018823 -1337.91659721323 -0.000000000537 -1337.91659721377 -0.000000000534 -1337.91659721376 0.000000000010 -1337.91659721 11 1.331439263284e+03 -8.920909606601e+03 3.352173560957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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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0.454129 0.460542 0.470311 0.472482 0.477547 0.484747 0.496618 0.507617 0.511785 0.515403 0.524601 0.525864 0.532582 0.536332 0.543135 0.551871 0.568795 0.575106 0.586943 0.598130 0.600189 0.605350 0.613229 0.622373 0.638464 0.657305 0.661430 0.681270 0.686309 0.700087 0.720374 0.737551 0.753444 0.779414 0.781826 0.783961 0.794542 0.804192 0.819978 0.833027 0.848634 0.854826 0.867837 0.870781 0.879687 0.893354 0.900350 0.908656 0.911767 0.922764 0.931712 0.940161 0.945769 0.960785 0.961944 0.973447 0.977211 0.984391 0.987776 0.999821 1.011924 1.020326 1.025697 1.044505 1.052451 1.063421 1.066730 1.074027 1.080616 1.090310 1.095805 1.102847 1.117394 1.131539 1.147468 1.157249 1.170058 1.173639 1.178030 1.181364 1.195117 1.203357 1.222350 1.244980 1.248888 1.261965 1.265693 1.288050 1.294049 1.313822 1.323410 1.338382 1.354387 1.387106 1.400534 1.439011 1.471785 1.524554 1.545115 1.624871 1.695341 1.713908 1.753575 1.776049 1.828473 22.255360 22.403635 22.467013 22.476804 22.485575 22.543909 22.556716 22.566807 22.575976 22.589190 22.607827 22.623948 22.630878 22.639883 22.664565 22.668658 22.671271 22.673835 22.691423 22.694198 22.711472 22.772798 31.527640 31.575015 41.517698 41.536556 41.548317 41.569787 41.611675 29.115413 29.116490 29.116502 29.116717 29.116793 22.044655 22.043785 15.955564 15.954880 15.955533 15.956597 15.959526 15.958888 15.958697 15.950544 15.950682 15.954747 15.954801 15.956180 15.956278 15.956780 15.956574 15.956662 15.956849 15.957968 15.958495 15.958499 15.956476 15.958037 2.475033 2.398205 2.660234 2.462965 2.778599 2.154793 2.075928 1.539617 1.420379 1.461017 1.595483 1.668746 1.534600 1.568432 1.564309 1.392970 1.471310 1.912681 1.606724 1.566041 1.530784 1.600385 1.445563 1.431340 1.468586 1.369707 1.443091 1.447866 1.527191 1.549316 1.294834 1.263901 1.539470 1.398628 1.367972 1.248165 1.402785 1.259262 1.220451 1.623873 1.474881 1.975924 1.472319 2.292345 1.251536 1.191462 1.369530 1.763363 1.343237 1.515473 1.502601 1.343773 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1.475741 1.916402 1.616538 1.636842 2.344391 1.802211 1.941504 2.100007 2.020582 2.369487 2.352237 2.524934 2.189747 2.087614 2.068153 2.539605 2.682690 2.221694 2.498982 2.073175 1.935415 2.011166 2.309354 2.180503 2.236110 2.400947 2.323333 2.113533 2.434775 2.387665 2.191231 1.869176 2.041336 2.325495 2.582526 1.985589 2.433014 2.011775 2.513909 2.129068 2.196018 2.425461 1.932886 2.410031 2.514466 2.567602 2.488665 2.508276 2.443736 2.522953 2.391748 2.402710 2.487769 2.441292 2.624641 2.631976 2.619496 2.800012 2.648060 2.825254 2.702516 2.712742 2.771481 2.771498 2.840822 2.812286 2.818524 2.871615 2.798714 2.917460 2.931014 2.920968 2.976245 2.933933 2.912829 3.120725 3.046911 2.885109 2.877024 2.876971 2.870933 2.846153 2.790369 2.807372 2.629579 2.782732 2.713966 2.747168 2.832398 2.727956 2.716301 2.789339 2.742841 2.815028 2.795376 2.746791 2.758638 2.831818 2.824127 3.069384 2.839324 2.871379 2.807855 2.931984 3.030828 3.127150 3.087883 3.178916 3.153206 3.144396 3.208966 2.888792 2.891427 3.318488 3.900358 4.209441 5.150530 5.037355 5.195433 5.343151 5.192743 57.410373 57.411019 57.407993 57.405777 57.405180 57.413313 57.403829 57.410594 57.404755 57.407542 57.380839 57.409996 57.409747 57.404093 57.392567 57.397455 57.393262 57.381668 57.380682 57.387867 57.377090 57.386227 80.071975 80.070667 105.847925 105.842686 105.841247 105.841623 105.840538 1.331439263284D+03 PT20359.500S 2018-02-14T07:50:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85924 0.96671 0.84579 1.26277 1.09795 1.06216 0.40727 0.34330 0.24105 1.13233 0.85930 0.94768 0.88535 1.15623 1.07738 1.21170 0.34575 0.24815 0.38237 1.13243 0.85921 0.97081 0.84174 1.12971 1.20432 1.08141 0.39199 0.40811 0.19166 1.13241 0.85922 0.96986 0.84505 1.07028 1.29714 1.05233 0.27809 0.40258 0.27448 1.13244 0.85919 0.97567 0.83590 1.14552 1.18626 1.08075 0.35531 0.27420 0.29486 1.15931 0.83083 0.82046 0.77477 1.03347 0.97242 1.04332 0.27621 0.16021 0.26339 1.15916 0.83102 0.81417 0.79801 0.97118 1.09003 1.04272 0.16861 0.34749 0.27065 1.17441 0.81372 0.72877 0.58405 0.83955 0.80642 0.90395 0.02357 -0.02825 -0.03159 1.17441 0.81381 0.73628 0.52039 0.78141 0.88166 0.88932 -0.06471 -0.02627 -0.08478 1.17425 0.81414 0.72075 0.66352 0.91394 0.82216 0.93865 0.19341 0.07223 0.19341 1.17428 0.81414 0.72281 0.64708 0.93601 0.88891 0.84444 0.25266 0.09082 0.11036 1.17427 0.81422 0.72258 0.61893 0.91228 0.89548 0.86026 0.19852 0.15198 0.10783 1.17427 0.81421 0.72285 0.62314 0.91992 0.85001 0.89733 0.21916 0.08761 0.14261 1.17426 0.81414 0.72333 0.65383 0.90342 0.93384 0.83589 0.14350 0.21906 0.10106 1.17427 0.81412 0.72344 0.65940 0.88715 0.87464 0.90776 0.15555 0.16477 0.18314 1.17449 0.81394 0.78519 0.26267 0.87605 0.78705 0.84288 0.07403 0.11483 0.07042 1.17428 0.81425 0.72569 0.60967 0.86979 0.88843 0.90634 0.12830 0.15836 0.16759 1.17428 0.81426 0.72547 0.60501 0.90028 0.89891 0.86619 0.17209 0.16539 0.11550 1.17456 0.81374 0.80467 0.27144 0.77769 0.81371 0.88125 0.14378 0.11708 0.08608 1.17448 0.81377 0.79181 0.21952 0.83815 0.86787 0.80860 0.10003 0.16805 0.10875 1.17449 0.81378 0.79337 0.21500 0.80086 0.91455 0.79806 0.17800 0.10082 0.15150 1.17429 0.81371 0.75065 0.49274 0.84932 0.92643 0.85722 0.02568 -0.07035 -0.01838 1.17430 0.81371 0.75098 0.49651 0.87100 0.89288 0.86607 0.02488 -0.04214 -0.02016 1.17436 0.81400 0.75460 0.55205 0.84955 0.91747 0.85972 0.17238 0.07438 0.20041 1.17436 0.81399 0.75468 0.55443 0.85099 0.91417 0.86125 0.15736 0.09075 0.19264 1.17442 0.81418 0.75275 0.59370 0.87020 0.80622 0.91178 0.07842 0.10897 0.14775 1.17440 0.81412 0.75881 0.51261 0.83713 0.93573 0.84006 0.08926 0.16619 0.08799 1.17441 0.81412 0.75913 0.51274 0.85538 0.90911 0.84791 0.18213 0.03071 0.12838 1.17419 0.81438 0.72774 0.67167 0.88189 0.92335 0.93136 0.13649 0.21064 0.21440 0.51283 0.25009 0.50521 0.22048 0.51296 0.26696 0.51496 0.23766 0.51580 0.24460 0.51688 0.27057 0.51630 0.26709 0.51655 0.25514 0.51470 0.25504 0.50745 0.22348 0.51665 0.24452 0.50903 0.21656 0.47757 0.15525 0.51730 0.26703 0.51541 0.24639 0.51787 0.26329 0.51610 0.25958 0.51314 0.21750 0.51275 0.21708 0.51521 0.26496 0.51069 0.25639 0.51635 0.24322 0.51624 0.24297 0.50886 0.23382 0.51038 0.26091 0.51062 0.26340 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 O O O O 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 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 -0.218660 -0.246231 -0.211389 -0.181441 -0.140107 -0.334377 -0.493045 0.185400 0.378476 -0.506468 -0.481501 -0.456342 -0.451116 -0.502339 -0.544231 0.198452 -0.442717 -0.437393 0.115986 0.108965 0.059574 0.198686 0.171969 -0.368911 -0.364632 -0.258370 -0.216313 -0.214005 -0.686115 0.237084 0.274308 0.220077 0.247384 0.239604 0.212551 0.216608 0.228310 0.230259 0.269063 0.238833 0.274407 0.367180 0.215666 0.238194 0.218844 0.224321 0.269360 0.270162 0.219821 0.232918 0.240434 0.240784 0.257327 0.228710 0.225984 0.00000 -14.06139 -14.01930 -10.03248 -10.02941 -10.02886 -9.99574 -9.96329 -9.96324 -9.96238 -9.94201 -9.94143 -9.93840 -9.93802 -9.93749 -9.93721 -9.89940 -9.89519 -9.89142 -9.88977 -9.88766 -9.88424 -9.88350 -9.88182 -9.88119 -1.01591 -0.98780 -0.97153 -0.94359 -0.93701 -0.88601 -0.84359 -0.81202 -0.76763 -0.74917 -0.72064 -0.71004 -0.70650 -0.66597 -0.64820 -0.63976 -0.63737 -0.61629 -0.59937 -0.59109 -0.56822 -0.56013 -0.54199 -0.52872 -0.50646 -0.50563 -0.50150 -0.49241 -0.47922 -0.46588 -0.45698 -0.44047 -0.43580 -0.43295 -0.42520 -0.42087 -0.41648 -0.41308 -0.41248 -0.40842 -0.39699 -0.38915 -0.38506 -0.37909 -0.37454 -0.36742 -0.36223 -0.35780 -0.35667 -0.35229 -0.34805 -0.34562 -0.33927 -0.33595 -0.33485 -0.33128 -0.32307 -0.31455 -0.30611 -0.30482 -0.29769 -0.29054 -0.29017 -0.28875 -0.28839 -0.28676 -0.26737 -0.26638 -0.26158 -0.25865 -0.25639 -0.24907 -0.24068 -0.23433 -0.22304 -0.21223 -0.19404 -0.12370 -0.08016 -0.05215 -0.02854 -0.02310 0.01068 0.03981 0.06394 0.07516 0.08292 0.09002 0.09529 0.09711 0.09895 0.10156 0.10349 0.11016 0.11240 0.11373 0.11699 0.12034 0.12521 0.13038 0.13470 0.13650 0.13816 0.14043 0.14560 0.14720 0.15388 0.15894 0.16387 0.16856 0.16954 0.17223 0.17799 0.18324 0.18703 0.18862 0.19002 0.19161 0.19657 0.19831 0.20890 0.21070 0.21663 0.22035 0.22583 0.23078 0.23460 0.24230 0.24469 0.24920 0.25973 0.26107 0.26186 0.26419 0.26766 0.27077 0.27312 0.27507 0.27916 0.28541 0.28820 0.29162 0.29530 0.29735 0.29923 0.30611 0.30677 0.31037 0.31416 0.31923 0.32272 0.32590 0.33177 0.33569 0.33912 0.34467 0.34735 0.34872 0.35382 0.35556 0.36322 0.36787 0.36827 0.37270 0.37735 0.38627 0.39280 0.39665 0.40013 0.40925 0.41142 0.42008 0.42480 0.42501 0.43163 0.43398 0.43918 0.44906 0.45261 0.45413 0.46054 0.47031 0.47248 0.47755 0.48475 0.49662 0.50762 0.51178 0.51540 0.52460 0.52586 0.53258 0.53633 0.54313 0.55187 0.56880 0.57511 0.58694 0.59813 0.60019 0.60535 0.61323 0.62237 0.63846 0.65730 0.66143 0.68127 0.68631 0.70009 0.72037 0.73755 0.75344 0.77941 0.78183 0.78396 0.79454 0.80419 0.81998 0.83303 0.84863 0.85483 0.86784 0.87078 0.87969 0.89335 0.90035 0.90866 0.91177 0.92276 0.93171 0.94016 0.94577 0.96078 0.96194 0.97345 0.97721 0.98439 0.98778 0.99982 1.01192 1.02033 1.02570 1.04450 1.05245 1.06342 1.06673 1.07403 1.08062 1.09031 1.09580 1.10285 1.11739 1.13154 1.14747 1.15725 1.17006 1.17364 1.17803 1.18136 1.19512 1.20336 1.22235 1.24498 1.24889 1.26197 1.26569 1.28805 1.29405 1.31382 1.32341 1.33838 1.35439 1.38711 1.40053 1.43901 1.47179 1.52455 1.54512 1.62487 1.69534 1.71391 1.75358 1.77605 1.82847 22.25536 22.40363 22.46701 22.47680 22.48558 22.54391 22.55672 22.56681 22.57598 22.58919 22.60783 22.62395 22.63088 22.63988 22.66456 22.66866 22.67127 22.67383 22.69142 22.69420 22.71147 22.77280 31.52764 31.57502 41.51770 41.53656 41.54832 41.56979 41.61168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81262 -18.77243 -18.76966 -18.76737 -18.72962 -14.06139 -14.01930 -10.03248 -10.02941 -10.02886 -9.99574 -9.96329 -9.96324 -9.96238 -9.94201 -9.94143 -9.93840 -9.93802 -9.93749 -9.93721 -9.89940 -9.89519 -9.89142 -9.88977 -9.88766 -9.88424 -9.88350 -9.88182 -9.88119 -1.01591 -0.98780 -0.97153 -0.94359 -0.93701 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1.03761 0.97635 1.03685 0.27228 0.15559 0.24637 1.15915 0.83102 0.81554 0.78967 0.97965 1.06554 1.06798 0.16691 0.28816 0.30437 1.17445 0.81373 0.72766 0.59037 0.83374 0.79876 0.89942 0.03775 -0.03414 -0.03340 1.17442 0.81382 0.73350 0.53650 0.78591 0.87435 0.88361 -0.04661 -0.01628 -0.05705 1.17428 0.81414 0.72316 0.66188 0.89666 0.81815 0.94847 0.18096 0.06856 0.21693 1.17430 0.81414 0.72342 0.65547 0.93110 0.89050 0.83571 0.23626 0.10752 0.11078 1.17430 0.81423 0.72199 0.63105 0.89887 0.88839 0.86585 0.16360 0.15052 0.12074 1.17430 0.81421 0.72216 0.63902 0.91008 0.84447 0.89874 0.19380 0.08773 0.15438 1.17430 0.81416 0.72469 0.65744 0.90728 0.93148 0.81796 0.15738 0.23895 0.08768 1.17431 0.81413 0.72475 0.65968 0.87952 0.87284 0.90340 0.13749 0.16689 0.18290 1.17454 0.81398 0.78404 0.29179 0.86804 0.79494 0.81507 0.09048 0.09998 0.08217 1.17432 0.81427 0.72623 0.61645 0.85851 0.89417 0.89653 0.11641 0.16261 0.15424 1.17431 0.81426 0.72591 0.61914 0.89560 0.90137 0.85357 0.17145 0.16208 0.10080 1.17464 0.81379 0.80461 0.28148 0.78249 0.81901 0.83212 0.10255 0.13386 0.10242 1.17453 0.81379 0.79113 0.24808 0.83618 0.85699 0.79557 0.09927 0.16883 0.11701 1.17454 0.81381 0.79229 0.24646 0.79121 0.89819 0.79455 0.18605 0.09956 0.14559 1.17430 0.81374 0.74972 0.50294 0.84906 0.91894 0.85906 0.02259 -0.06586 -0.02051 1.17431 0.81373 0.75037 0.50264 0.86870 0.88763 0.86796 0.03228 -0.04257 -0.02922 1.17439 0.81402 0.75535 0.55982 0.84723 0.90268 0.85860 0.16327 0.08371 0.19732 1.17439 0.81401 0.75531 0.56099 0.84341 0.90522 0.85999 0.15642 0.09071 0.19271 1.17445 0.81418 0.75182 0.60624 0.89440 0.79471 0.88167 0.11155 0.11192 0.11468 1.17444 0.81415 0.75907 0.52464 0.83353 0.92667 0.83428 0.09212 0.16466 0.08900 1.17444 0.81415 0.75930 0.52481 0.85168 0.90037 0.84211 0.18483 0.03288 0.12636 1.17422 0.81440 0.72752 0.67651 0.90991 0.91732 0.89248 0.18725 0.20172 0.16431 0.51473 0.26291 0.50907 0.21078 0.51260 0.28034 0.51394 0.21881 0.51486 0.24221 0.51584 0.28190 0.51468 0.27780 0.51536 0.25998 0.51492 0.26053 0.51035 0.21187 0.51485 0.25951 0.50905 0.20939 0.47147 0.13186 0.51551 0.26995 0.51632 0.25463 0.51619 0.25485 0.51512 0.27358 0.51069 0.21797 0.51057 0.21859 0.51596 0.26063 0.51022 0.25209 0.51429 0.24720 0.51425 0.24704 0.50810 0.23812 0.50840 0.26494 0.50678 0.27291 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 O O O O 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 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 -0.264342 -0.262492 -0.243681 -0.214390 -0.175396 -0.306606 -0.467979 0.191640 0.317826 -0.503194 -0.479208 -0.429530 -0.438895 -0.511320 -0.515922 0.184954 -0.413739 -0.418499 0.153018 0.098615 0.057757 0.196021 0.174169 -0.356384 -0.353171 -0.255624 -0.212552 -0.210918 -0.665639 0.222363 0.280156 0.207063 0.267245 0.242932 0.202261 0.207518 0.224657 0.224550 0.277774 0.225639 0.281562 0.396664 0.214533 0.229053 0.228959 0.211304 0.271347 0.270839 0.223403 0.237687 0.238512 0.238714 0.253781 0.226656 0.220311 0.00000 -2.92102890e-01 -1.70529525e+00 -4.93712715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7425 -4.3344 -1.2549 4.5731 -139.9946 -157.5503 -177.0311 -7.6479 0.2246 -11.1579 18.1974 0.6417 -18.8391 -7.6479 0.2246 -11.1579 -31.6044 -70.9087 -11.8310 37.5561 -114.4563 -13.2119 3.3261 -1.7183 -28.6402 -30.1642 -9213.6964 -4119.0038 -1879.8942 249.9556 230.9227 157.9479 29.5219 -66.9635 -8.7657 -1994.2250 -1941.5002 -1054.0913 -62.6269 -10.6051 75.8842 0 -1337.9165972 7.04E-9 3.254E-5 13.5293263,0.4770811,-14.0064074,-5.6860288,0.1670037,-8.295629 C01 [X(C22H26N2O5)] -0.2921029 -1.7052953 -0.4937127 @ -0.000030891 0.000023663 0.000032450 0.000033190 0.000033126 -0.000017700 0.000040462 -0.000041359 -0.000091850 0.000047382 -0.000019648 0.000075540 -0.000021481 0.000000593 -0.000033227 -0.000079991 0.000043953 -0.000034947 -0.000034635 0.000034948 0.000014438 0.000010518 -0.000084779 0.000023845 0.000111068 -0.000081912 -0.000034558 0.000039318 0.000035766 -0.000037957 -0.000027163 0.000076276 -0.000032823 -0.000002780 -0.000019530 0.000008339 0.000019399 -0.000053163 0.000005767 -0.000059502 0.000005125 0.000024725 -0.000011601 0.000055018 -0.000003145 0.000016196 -0.000024145 -0.000025444 0.000016485 0.000006917 0.000037203 0.000035589 -0.000024003 -0.000019711 -0.000058446 0.000070300 0.000135579 -0.000033875 -0.000031856 -0.000088237 0.000063038 -0.000023434 0.000039487 0.000032559 0.000015924 0.000059449 -0.000042579 0.000001363 -0.000018527 -0.000012055 -0.000014680 -0.000011900 0.000012198 -0.000013921 0.000007155 -0.000014080 -0.000067701 -0.000058078 -0.000000991 0.000001300 0.000005149 -0.000011404 0.000003030 -0.000005689 -0.000066524 0.000037042 0.000008584 -0.000025744 0.000003425 0.000003432 -0.000008585 -0.000006175 0.000029911 0.000001309 -0.000015480 0.000019775 0.000006036 0.000018294 -0.000006192 0.000009805 -0.000004699 -0.000006337 -0.000002493 0.000010307 -0.000007118 0.000002086 0.000014364 -0.000000934 0.000011139 -0.000005612 -0.000009087 0.000002922 0.000007743 0.000002770 0.000004507 0.000013843 0.000022690 0.000009505 -0.000003419 -0.000007213 0.000030563 -0.000020991 -0.000017805 -0.000008047 0.000029650 -0.000019526 -0.000012619 0.000021708 0.000018581 0.000023550 0.000036955 -0.000008135 -0.000014387 0.000000929 0.000000491 0.000000028 -0.000023217 0.000006408 0.000006630 -0.000000696 0.000007285 -0.000000442 -0.000014373 -0.000004457 -0.000003996 0.000018259 0.000012705 -0.000017415 0.000001230 0.000003840 -0.000007144 0.000000004 -0.000000393 -0.000002740 0.000005011 0.000005004 0.000001518 -0.000012898 0.000017848 0.000007485 -0.000020921 -0.000002778 0.000017123 0.000002547 -0.000024682 372.2457999999997 AuxInfo=1/0/N:29,26,27,28,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:55O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s2;s24;s25s27;s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000254479 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H26N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2457999999997 0 1 AuxInfo=1/0/N:29,26,27,28,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:55O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s2;s24;s25s27;s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-604.inp" -scrdir="/scratch/" chk=000254479-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 000254479 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 16 16 16 16 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 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 (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| 0.000335 0.000079 0.092036 0.023358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.338709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2899.3802038723 342 800 342 106 106 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 55 55 55 1.00e+00 60 F C22H26N2O5 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 0 372.2457999999997 AuxInfo=1/0/N:29,26,27,28,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:55O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s2;s24;s25s27;s26;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2292912 0.1140589 0.0941921 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= 25651 NPrTT= 130992 LenC2= 21548 LenP2D= 65113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.45D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 326 327 327 327 328 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1337.22841572548 -1336.38573546541 0.842680260076 -1337.35091419608 -0.965178730669 -1335.22565051310 2.125263682977 -1337.82026511728 -2.594614604176 -1337.77387732476 0.046387792518 -1337.89173861049 -0.117861285736 -1337.91183942985 -0.020100819355 -1337.91601478281 -0.004175352959 -1337.91633344260 -0.000318659793 -1337.91636210760 -0.000028664997 -1337.91645728267 -0.000095175066 -1337.91645673452 0.000000548143 -1337.91645517171 0.000001562816 -1337.91646888584 -0.000013714133 -1337.91646910832 -0.000000222483 -1337.91646912034 -0.000000012018 -1337.91646912180 -0.000000001455 -1337.91646912173 0.000000000065 -1337.91646912197 -0.000000000235 -1337.91646912 20 1.331440061693e+03 -8.920910789797e+03 3.352174055109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 402653184 MDV= 402412907 LenX= 402412907 LenY= 402295502 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652288 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= 710000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.00D+02 1.00D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.84D+02 3.66D+00. 165 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 6.24D-01 9.19D-02. 165 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 3.12D-04 1.77D-03. 110 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 4.79D-08 2.12D-05. 9 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.74D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.57D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 782 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.226 -23.923 279.230 25.741 16.084 217.197 464.910 -21.669 518.773 87.219 108.572 462.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16083.700S 2018-02-14T08:57:36.000+01:00 -18.81261 -18.77242 -18.76966 -18.76736 -18.72960 -14.06141 -14.01930 -10.03247 -10.02941 -10.02885 -9.99572 -9.96329 -9.96324 -9.96237 -9.94201 -9.94142 -9.93840 -9.93802 -9.93748 -9.93720 -9.89939 -9.89518 -9.89142 -9.88977 -9.88765 -9.88425 -9.88351 -9.88182 -9.88118 -1.01591 -0.98780 -0.97152 -0.94358 -0.93701 -0.88601 -0.84358 -0.81202 -0.76763 -0.74918 -0.72064 -0.71004 -0.70650 -0.66597 -0.64820 -0.63977 -0.63737 -0.61628 -0.59936 -0.59109 -0.56822 -0.56013 -0.54199 -0.52871 -0.50646 -0.50563 -0.50150 -0.49241 -0.47922 -0.46588 -0.45697 -0.44047 -0.43580 -0.43295 -0.42519 -0.42087 -0.41648 -0.41307 -0.41248 -0.40842 -0.39698 -0.38915 -0.38506 -0.37909 -0.37454 -0.36742 -0.36222 -0.35779 -0.35666 -0.35229 -0.34805 -0.34561 -0.33927 -0.33595 -0.33484 -0.33127 -0.32308 -0.31456 -0.30611 -0.30482 -0.29768 -0.29055 -0.29017 -0.28875 -0.28839 -0.28676 -0.26737 -0.26638 -0.26158 -0.25865 -0.25638 -0.24906 -0.24067 -0.23432 -0.22304 -0.21223 -0.19402 -0.12369 -0.08016 -0.05215 -0.02853 -0.02310 0.01069 0.03983 0.06395 0.07518 0.08293 0.09003 0.09528 0.09712 0.09896 0.10157 0.10350 0.11016 0.11240 0.11374 0.11698 0.12034 0.12521 0.13038 0.13470 0.13651 0.13816 0.14046 0.14562 0.14721 0.15389 0.15894 0.16388 0.16857 0.16955 0.17223 0.17799 0.18324 0.18704 0.18863 0.19002 0.19163 0.19658 0.19830 0.20891 0.21071 0.21664 0.22035 0.22584 0.23080 0.23462 0.24231 0.24470 0.24921 0.25973 0.26108 0.26192 0.26421 0.26767 0.27080 0.27313 0.27510 0.27916 0.28542 0.28822 0.29162 0.29533 0.29737 0.29925 0.30612 0.30678 0.31038 0.31417 0.31924 0.32271 0.32591 0.33178 0.33571 0.33913 0.34469 0.34736 0.34873 0.35383 0.35557 0.36324 0.36789 0.36828 0.37273 0.37735 0.38629 0.39283 0.39667 0.40020 0.40927 0.41144 0.42012 0.42478 0.42503 0.43165 0.43398 0.43919 0.44910 0.45260 0.45415 0.46056 0.47032 0.47253 0.47759 0.48479 0.49664 0.50767 0.51179 0.51543 0.52462 0.52588 0.53258 0.53636 0.54320 0.55187 0.56883 0.57512 0.58695 0.59814 0.60021 0.60537 0.61323 0.62240 0.63854 0.65736 0.66142 0.68131 0.68637 0.70010 0.72039 0.73759 0.75346 0.77941 0.78183 0.78397 0.79459 0.80424 0.81999 0.83306 0.84866 0.85483 0.86788 0.87078 0.87970 0.89335 0.90036 0.90864 0.91178 0.92277 0.93172 0.94016 0.94577 0.96080 0.96195 0.97346 0.97722 0.98440 0.98778 0.99985 1.01195 1.02033 1.02570 1.04453 1.05245 1.06344 1.06673 1.07404 1.08063 1.09032 1.09582 1.10286 1.11740 1.13154 1.14747 1.15724 1.17006 1.17366 1.17803 1.18136 1.19511 1.20337 1.22236 1.24503 1.24891 1.26198 1.26571 1.28805 1.29403 1.31379 1.32339 1.33838 1.35438 1.38705 1.40055 1.43901 1.47177 1.52456 1.54515 1.62488 1.69536 1.71390 1.75361 1.77605 1.82851 22.25536 22.40364 22.46702 22.47682 22.48558 22.54390 22.55672 22.56681 22.57598 22.58919 22.60783 22.62394 22.63088 22.63989 22.66457 22.66866 22.67128 22.67383 22.69142 22.69420 22.71148 22.77280 31.52763 31.57502 41.51771 41.53656 41.54832 41.56980 41.61170 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 O O O O 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 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 -0.264525 -0.262565 -0.243742 -0.214468 -0.175474 -0.307025 -0.467874 0.192618 0.317851 -0.503394 -0.479584 -0.429368 -0.438978 -0.511255 -0.515861 0.184933 -0.413948 -0.418426 0.153190 0.098789 0.057962 0.195940 0.174171 -0.356322 -0.353189 -0.255590 -0.212564 -0.210914 -0.665574 0.222383 0.280149 0.207047 0.267249 0.242868 0.202237 0.207523 0.224627 0.224532 0.277736 0.225619 0.281540 0.396635 0.214576 0.229100 0.228938 0.211305 0.271320 0.270870 0.223383 0.237660 0.238516 0.238700 0.253750 0.226629 0.220291 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 28 29 O O O O 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 -0.264525 -0.262565 -0.243742 -0.214468 -0.175474 -0.307025 -0.071239 0.192618 0.317851 -0.000861 -0.005287 0.015736 -0.006828 -0.008987 -0.008701 0.184933 0.029728 0.021817 0.153190 0.098789 0.057962 0.195940 0.174171 -0.085002 -0.082319 0.205452 0.025952 0.027787 0.035096 0.00000 -1.54338266e-01 -1.72702962e+00 -4.80372392e-01 2.88225999e+02 -2.39225177e+01 2.79230276e+02 2.57405689e+01 1.60840549e+01 2.17196766e+02 -30.2846 -14.1343 -8.0305 -3.6202 -0.0008 -0.0003 0.0008 4.1342 23.4279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.8916 -12.2087 22.8996 26.5731 39.2568 44.7558 54.8353 65.3641 69.8838 93.0599 106.4870 120.0045 126.4682 127.9194 142.1223 147.0376 174.3874 189.8838 211.3808 218.5890 229.8105 252.4153 256.8608 262.3453 286.3276 312.8905 329.5237 350.8419 357.7115 373.7602 402.6511 416.8285 438.5663 445.6711 452.4380 525.6299 534.5254 555.9769 591.9050 607.2129 628.3722 638.3760 657.0958 670.4052 690.6753 694.2392 713.0545 721.0140 737.1686 753.9192 768.1560 780.9757 784.6566 788.3427 796.5574 800.2237 814.7128 817.5710 819.5109 844.2936 855.3947 874.1306 885.4631 905.8836 907.2095 919.1161 968.1296 968.2682 974.7302 983.4804 995.6458 1004.3842 1006.3717 1017.8172 1023.3074 1032.5711 1048.4809 1054.3279 1073.1788 1076.1885 1084.3035 1087.9894 1096.5560 1106.9850 1140.2747 1145.2393 1156.3994 1163.7851 1172.1706 1181.9751 1198.1086 1199.9738 1202.4000 1214.2325 1214.8471 1228.9774 1233.8347 1248.3835 1264.1105 1277.4594 1280.9441 1282.5243 1292.6165 1296.2061 1303.0062 1308.6133 1312.4296 1314.5468 1323.4122 1342.0326 1359.8910 1391.9455 1417.2382 1445.2120 1454.1932 1454.6095 1455.7492 1457.2026 1462.1615 1463.0386 1465.2118 1466.3971 1475.4880 1482.8115 1484.0804 1485.9117 1487.6778 1588.7225 1615.0497 1616.8299 1620.4515 1622.3707 1672.3025 2993.4994 3000.4390 3003.8077 3006.6774 3014.2297 3015.1795 3019.4994 3029.3025 3030.4137 3031.7328 3056.6163 3057.9331 3074.4281 3081.9946 3087.9453 3088.7258 3095.0798 3098.7318 3108.2938 3120.9562 3131.9296 3139.3145 3153.3677 3165.2937 3174.6921 3364.9173 2.6858 3.4927 3.6918 3.1260 3.3687 2.6678 4.5372 4.1498 3.6174 3.7547 3.6494 6.4954 4.5879 3.1358 4.3304 5.0871 6.5775 2.2303 3.2789 1.6150 3.0272 2.6871 4.4527 6.3423 5.0663 2.8937 5.2148 7.0132 5.0954 4.5139 3.8527 3.9617 4.0063 4.3292 4.8989 7.3659 3.1524 9.4753 2.7807 3.1233 3.4365 6.7009 4.7160 3.7718 7.3392 6.1038 2.9172 4.3316 2.1816 2.3739 1.2700 1.4646 2.0426 3.2198 1.7198 1.6791 2.2650 1.5567 2.6770 4.1728 5.6422 2.7637 2.5686 2.6492 1.3969 2.5703 2.3034 2.6321 1.4120 1.6144 3.3397 2.2730 1.3465 2.3383 2.1352 2.2880 1.6605 2.3261 3.3230 2.9399 2.5609 4.6115 2.2895 3.4095 3.4287 2.5219 1.7866 1.3442 2.0723 1.4475 1.8214 1.6166 1.3985 1.5028 1.8680 1.4927 1.1583 1.3678 1.7959 1.1200 1.5106 1.3597 1.2807 6.1853 1.3396 1.4201 1.3675 1.3397 1.4525 1.3630 1.4218 1.2318 6.8947 1.0936 2.4758 1.1019 1.0802 2.7379 1.1179 1.0511 1.0819 1.0807 1.0975 1.2432 1.0524 1.1983 1.3341 8.9858 9.1145 7.2149 7.9736 9.1646 12.6512 1.0361 1.0623 1.0676 1.0587 1.0596 1.0635 1.0605 1.0685 1.0641 1.0597 1.1036 1.0998 1.1044 1.1027 1.0984 1.1031 1.1030 1.1048 1.0969 1.1064 1.0976 1.0864 1.0906 1.0956 1.1003 1.0799 0.0014 0.0003 0.0011 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32.5173 100.5327 16.8639 71.8032 190.8662 104.4067 225.2620 77.1530 3.2503 206.9584 60.2816 17.9007 29.9087 17.3860 6.2677 45.9412 57.6331 71.4710 27.8885 17.4787 30.9192 1.2455 16.5347 8.3091 54.3298 29.6960 9.7402 1.7446 45.4137 15.7354 28.1184 5.2719 2.0284 6.4044 5.2916 22.5919 95.5059 8 8 8 8 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 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 0.02 -0.03 0.03 0.08 -0.08 0.02 -0.08 0.13 -0.12 -0.01 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.02 0.01 0.01 -0.02 0.00 0.03 0.02 0.01 0.00 -0.01 -0.02 -0.03 0.00 0.01 -0.01 0.01 0.00 0.01 0.04 0.14 0.03 -0.06 -0.08 -0.10 -0.01 0.03 -0.05 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.07 -0.06 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.06 -0.03 0.12 0.00 0.01 0.00 0.02 -0.01 0.02 0.02 0.00 0.01 0.02 0.01 0.00 -0.04 -0.04 0.04 -0.04 0.03 0.06 0.05 0.02 0.01 0.01 0.01 -0.03 -0.15 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