Gaussian 09 GINC-KIMIK2025 CBGUSER 000013982 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-803.inp" -scrdir="/scratch/" chk=000013982.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013982 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 22 22 23 23 24 24 25 25 26 26 27 16 20 21 10 16 21 20 21 22 7 8 9 28 16 20 29 11 31 32 12 33 34 13 14 30 15 35 36 15 37 38 17 39 40 18 41 42 43 44 19 45 46 19 47 48 49 50 23 24 25 51 26 52 27 53 27 54 55 1.2311 1.2319 1.2358 1.443 1.3994 1.4174 1.4063 1.4224 1.4476 1.5275 1.5347 1.5346 1.0995 1.5036 1.5065 1.0992 1.5269 1.0974 1.0945 1.5272 1.0941 1.0974 1.5309 1.5305 1.0973 1.5255 1.0959 1.0971 1.5255 1.0971 1.0958 1.5265 1.0941 1.0974 1.5265 1.0977 1.0925 1.0959 1.0969 1.526 1.0959 1.0971 1.5262 1.0971 1.0959 1.0958 1.0969 1.3897 1.3897 1.3949 1.0847 1.395 1.0847 1.3948 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 10 16 20 20 21 7 7 7 8 8 9 6 6 6 16 16 20 6 6 6 11 11 31 6 6 6 12 12 33 4 4 4 13 13 14 8 8 8 15 15 35 9 9 9 15 15 37 10 10 10 17 17 39 10 10 10 18 18 41 11 11 11 12 12 43 1 1 4 13 13 13 19 19 45 14 14 14 19 19 47 17 17 17 18 18 49 2 2 5 3 3 4 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 21 21 21 22 22 8 9 28 9 28 28 16 20 29 20 29 29 11 31 32 31 32 32 12 33 34 33 34 34 13 14 30 14 30 30 15 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 12 43 44 43 44 44 4 7 7 19 45 46 45 46 46 19 47 48 47 48 48 18 49 50 49 50 50 5 7 7 4 5 5 23 24 24 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 117.3099 117.1772 125.2753 123.0514 118.1042 118.8072 110.6778 110.675 109.5114 110.8602 107.5768 107.426 109.928 109.8648 110.2042 113.6345 106.3541 106.7311 111.6595 110.0121 111.2123 109.1761 107.5989 107.0342 111.664 111.4687 110.2141 106.5856 109.2974 107.452 110.7301 110.5152 109.9087 111.3409 107.5174 106.6976 111.6518 109.6503 109.4365 109.6179 109.4434 106.9238 111.6509 109.4451 109.6646 109.4152 109.6258 106.9221 111.6004 112.6763 109.6523 107.5181 109.2241 105.9632 111.6327 109.4914 113.5814 109.0814 107.0347 105.7731 111.5794 109.6842 109.4202 109.6768 109.4126 106.9548 125.272 120.7451 113.8277 111.6285 109.7157 109.403 109.7013 109.4124 106.8606 111.6546 109.3881 109.7516 109.3783 109.7138 106.8325 111.6241 109.6752 109.3974 109.6667 109.3917 106.9715 126.0983 119.9131 113.9883 121.374 123.8765 114.702 119.6121 119.6315 120.7564 119.6253 123.0626 117.2261 119.6173 123.3047 116.9421 119.9964 120.0417 119.9578 119.9991 120.0491 119.9451 120.0055 119.999 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D173 D174 D175 D176 D177 D178 D179 16 16 16 21 21 21 10 10 21 21 10 10 16 16 21 21 22 22 20 20 22 22 20 20 21 21 8 8 8 9 9 9 28 28 28 7 7 7 9 9 9 28 28 28 7 7 7 8 8 8 28 28 28 6 6 20 20 29 29 6 6 16 16 29 29 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 5 5 24 24 5 5 23 23 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 54 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 10 10 10 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 13 14 30 13 14 30 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 23 24 23 24 16 20 29 16 20 29 16 20 29 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 4 1 4 1 4 2 5 2 5 2 5 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 12 43 44 12 43 44 12 43 44 11 43 44 11 43 44 11 43 44 19 45 46 19 45 46 19 45 46 19 47 48 19 47 48 19 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 55 -61.8618 61.9918 179.4948 112.837 -123.3094 -5.8064 -5.3041 170.1729 -179.5259 -4.049 -16.5153 165.9004 157.7134 -19.8708 -159.9538 19.8421 17.7987 -162.4053 -166.4825 11.0332 15.78 -166.7043 30.001 -150.0304 -152.1487 27.8198 -175.8927 58.3465 -58.9842 -52.5781 -178.339 64.3303 65.6711 -60.0898 -177.4205 177.8301 56.4457 -61.9646 54.6227 -66.7617 174.8279 -62.5638 176.0518 57.6414 -177.8208 63.0841 -56.14 -54.6117 -173.7068 67.0691 62.6671 -56.4279 -175.652 87.4662 -88.2377 -148.9476 35.3486 -31.8246 152.4715 -99.6342 80.556 136.7451 -43.0646 19.8418 -159.968 -54.7926 -176.4824 66.5309 67.0751 -54.6148 -171.6014 -177.0956 61.2146 -55.772 54.773 -66.5202 176.482 176.7253 55.432 -61.5657 -67.4359 171.2709 54.2731 177.7899 56.7058 -61.05 54.4112 -66.6729 175.5713 -62.1269 176.789 59.0332 -177.8561 61.2512 -56.7264 -54.3549 -175.2477 66.7747 62.6829 -58.2098 -176.1875 54.471 176.2103 -66.7555 176.1795 -62.0811 54.9531 -66.8486 54.8908 171.925 -54.457 -176.2006 66.7738 66.8536 -54.89 -171.9156 -176.1884 62.0679 -54.9576 -54.5342 -176.3591 66.7124 69.5066 -52.3183 -169.2468 -175.9429 62.2321 -54.6963 54.4213 -66.7893 176.3041 175.5527 54.3421 -62.5645 -70.4423 168.3472 51.4405 54.4404 176.1906 -66.7735 176.2736 -61.9761 55.0598 -66.8007 54.9495 171.9854 -54.3806 -176.1358 66.8366 66.8357 -54.9195 -171.9472 -176.2852 61.9596 -55.0681 179.9919 3.4594 0.0238 -176.5087 -179.9771 4.3922 -0.0089 -175.6397 -0.023 -179.2883 176.7091 -2.5562 -0.0067 -179.0694 175.8975 -3.1652 0.0076 179.9621 179.2736 -0.772 0.0073 -179.9472 179.071 -0.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23871 NPrTT= 120946 LenC2= 20549 LenP2D= 62905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00406 0.00540 0.00575 0.00586 0.00597 0.00656 0.00680 0.00949 0.01110 0.01290 0.01380 0.01438 0.01564 0.01814 0.01894 0.01904 0.01976 0.01979 0.02028 0.02132 0.02156 0.02156 0.02157 0.02179 0.02188 0.02217 0.02235 0.03665 0.03690 0.03735 0.03897 0.03926 0.04053 0.04122 0.04200 0.04238 0.04384 0.04737 0.04759 0.04840 0.04851 0.04862 0.04894 0.04912 0.05132 0.05471 0.05541 0.05589 0.05612 0.05621 0.05715 0.06030 0.06069 0.06298 0.06507 0.06701 0.07741 0.07832 0.08043 0.08101 0.08117 0.08137 0.08147 0.08158 0.08176 0.08204 0.08299 0.08381 0.08640 0.08719 0.11874 0.12022 0.12050 0.12130 0.14132 0.14521 0.15080 0.15620 0.15890 0.15998 0.16000 0.16000 0.16101 0.16212 0.17423 0.17801 0.18794 0.20803 0.21197 0.21666 0.22002 0.23260 0.23484 0.24269 0.24602 0.24869 0.24999 0.25389 0.26658 0.27721 0.27806 0.27991 0.28135 0.28332 0.28416 0.29290 0.29443 0.29542 0.29651 0.29689 0.30076 0.30509 0.31047 0.31977 0.33366 0.33517 0.33767 0.33801 0.33843 0.33947 0.33962 0.33973 0.33999 0.34005 0.34009 0.34013 0.34025 0.34063 0.34131 0.34139 0.34140 0.34148 0.34152 0.34158 0.34297 0.34505 0.34577 0.34906 0.35238 0.35266 0.35294 0.35438 0.35450 0.37838 0.38858 0.41058 0.41474 0.42328 0.42960 0.44346 0.46431 0.46684 0.47243 0.48310 0.49296 0.86084 0.88991 0.89676 RFO step: Lambda=-5.74542636D-07. 1 2 3 0.00182054 0.00000152 0.00000000 0.00000080 0.00000056 0.00000056 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 A110 A111 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 D173 D174 D175 D176 D177 D178 D179 2.38152 2.37273 2.37549 2.85417 2.67193 2.69404 2.69355 2.70159 2.75996 3.00397 2.93206 2.93106 2.10145 2.87555 2.86915 2.08405 2.92527 2.09660 2.08881 2.92594 2.08828 2.09599 2.92190 2.92757 2.08896 2.92017 2.09174 2.09781 2.92032 2.09782 2.09184 2.92817 2.08736 2.09282 2.92636 2.09242 2.08788 2.09182 2.09666 2.92539 2.09162 2.09729 2.92375 2.09723 2.09140 2.09199 2.09624 2.66612 2.66641 2.66765 2.06904 2.66691 2.06841 2.67166 2.06965 2.67235 2.06960 2.07009 2.10210 2.03376 2.14319 2.15863 2.07354 2.04962 1.93194 1.93835 1.88152 1.92506 1.89499 1.89045 1.92801 1.92122 1.88189 1.96513 1.88043 1.88431 1.94459 1.89734 1.93682 1.90852 1.91954 1.85455 1.94391 1.93478 1.90050 1.91285 1.91236 1.85732 1.96086 1.94536 1.81554 1.95845 1.88657 1.88908 1.94557 1.91001 1.90907 1.92828 1.90617 1.86281 1.94914 1.90715 1.90979 1.90510 1.92802 1.86251 1.91273 1.91971 1.91255 1.90867 1.92538 1.88464 1.91907 1.91235 1.90886 1.92229 1.91907 1.88179 1.93203 1.92576 1.90611 1.92525 1.90701 1.86636 2.13467 2.13388 2.01238 1.94306 1.90993 1.91341 1.92514 1.90659 1.86402 1.94395 1.91114 1.91102 1.90576 1.92587 1.86435 1.93915 1.92108 1.90607 1.92178 1.90718 1.86706 2.12738 2.15560 1.99868 2.12749 2.11310 2.04064 2.08198 2.09289 2.10818 2.08565 2.09343 2.10409 2.08503 2.09458 2.10354 2.09737 2.08882 2.09700 2.09809 2.08814 2.09695 2.09203 2.09561 2.09555 -0.98790 1.22739 -3.02409 2.24847 -1.81942 0.21229 -0.16391 2.90710 2.87677 -0.33540 -0.14214 2.93298 3.09667 -0.11139 -2.93764 0.26132 0.14573 -2.93850 -3.05662 0.15086 0.14246 -2.93324 1.11689 -2.00763 -2.07929 1.07936 -3.07839 1.02380 -1.02775 -0.93383 -3.11483 1.11681 1.13456 -1.04643 -3.09798 3.12482 1.02045 -1.01304 0.97256 -1.13181 3.11789 -1.09632 3.08249 1.04901 -3.11679 1.03158 -1.00599 -0.96827 -3.10308 1.14253 1.10339 -1.03142 -3.06899 1.63858 -1.43247 -2.48881 0.72333 -0.41296 2.79918 -1.60487 1.47831 2.51875 -0.68126 0.44517 -2.75484 -0.98017 -3.11848 1.12967 1.11763 -1.02068 -3.05572 -3.13535 1.00952 -1.02552 0.97416 -1.13533 3.11439 3.12157 1.01208 -1.02139 -1.12968 3.04401 1.01054 -3.07838 1.10591 -0.96336 0.99654 -1.10235 3.11157 -1.08520 3.09908 1.02982 3.07555 0.96046 -1.09874 -0.99104 -3.10612 1.11786 1.08924 -1.02585 -3.08505 0.96541 3.10158 -1.13492 3.09319 -1.05382 0.99286 -1.14612 0.99005 3.03674 -0.96353 -3.10000 1.13626 1.14715 -0.98931 -3.03624 -3.09331 1.05341 -0.99352 -0.98170 -3.11432 1.12993 1.12391 -1.00871 -3.04765 -3.08896 1.06161 -0.97733 0.96676 -1.14289 3.10163 3.07587 0.96622 -1.07244 -1.13598 3.03755 0.99889 0.98119 3.11458 -1.12381 3.10499 -1.04480 0.99999 -1.13443 0.99896 3.04376 -0.97246 -3.10544 1.13188 1.14034 -0.99264 -3.03851 -3.09874 1.05146 -0.99441 -3.12387 0.01031 0.00051 3.13469 3.13001 -0.02072 0.00574 3.13820 -0.00508 3.13784 -3.13922 0.00370 -0.00744 3.13677 -3.13985 0.00436 0.00338 -3.13875 -3.13954 0.00151 0.00292 -3.13813 -3.14130 0.00083 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0.00000 -0.00001 0.00028 0.00016 0.00005 -0.00005 -0.00002 -0.00006 -0.00006 -0.00006 -0.00002 -0.00004 -0.00005 -0.00009 -0.00007 -0.00012 -0.00008 -0.00002 -0.00008 -0.00004 -0.00003 -0.00004 0.00003 -0.00008 -0.00001 -0.00006 -0.00008 0.00002 -0.00009 -0.00002 -0.00004 0.00001 -0.00004 -0.00005 0.00001 -0.00013 0.00001 -0.00007 0.00013 -0.00004 -0.00005 -0.00026 0.00014 0.00010 -0.00055 0.00012 0.00023 0.00009 0.00008 0.00005 0.00028 0.00029 0.00007 -0.00047 0.00027 -0.00043 0.00005 -0.00002 -0.00009 -0.00005 0.00011 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00006 -0.00001 0.00015 -0.00001 -0.00009 0.00004 -0.00011 0.00005 0.00000 0.00004 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00010 -0.00007 -0.00006 -0.00006 0.00013 0.00016 0.00005 -0.00017 -0.00019 0.00012 -0.00006 0.00025 0.00010 -0.00002 -0.00003 -0.00006 0.00000 0.00001 0.00006 0.00021 -0.00013 -0.00008 0.00025 -0.00008 -0.00001 -0.00009 0.00000 -0.00010 0.00002 0.00008 -0.00007 0.00002 0.00006 -0.00010 0.00002 0.00002 -0.00004 -0.00002 0.00013 -0.00010 -0.00012 -0.00005 -0.00021 0.00023 0.00005 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00002 -0.00012 0.00009 0.00007 -0.00014 0.00007 -0.00004 0.00005 -0.00001 0.00040 0.00033 0.00046 -0.00016 -0.00023 -0.00011 -0.00238 -0.00012 -0.00177 0.00049 -0.00091 0.00033 -0.00150 -0.00027 -0.00231 0.00272 -0.00258 0.00244 -0.00026 -0.00146 0.00001 -0.00119 0.00001 0.00026 -0.00026 -0.00001 -0.00005 0.00015 0.00047 -0.00024 -0.00003 0.00028 0.00003 0.00024 0.00055 -0.00019 -0.00014 -0.00008 -0.00003 0.00002 0.00008 -0.00019 -0.00014 -0.00007 0.00074 0.00077 0.00080 0.00019 0.00022 0.00025 0.00036 0.00039 0.00042 0.00267 0.00042 0.00291 0.00066 0.00228 0.00002 0.00307 -0.00204 0.00284 -0.00228 0.00307 -0.00204 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00009 0.00001 0.00000 -0.00006 -0.00022 -0.00019 -0.00018 -0.00026 -0.00023 -0.00022 -0.00025 -0.00022 -0.00021 -0.00019 -0.00001 -0.00013 -0.00012 0.00006 -0.00006 -0.00010 0.00008 -0.00004 0.00028 0.00021 0.00011 0.00018 0.00011 0.00001 0.00008 0.00001 -0.00008 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00009 0.00006 0.00005 0.00003 0.00003 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00027 -0.00038 -0.00048 -0.00045 -0.00056 -0.00066 -0.00021 -0.00032 -0.00043 0.00005 0.00019 0.00006 -0.00005 0.00009 -0.00004 0.00030 0.00044 0.00031 0.00054 0.00043 0.00062 0.00080 0.00069 0.00088 0.00075 0.00064 0.00083 -0.00038 -0.00031 -0.00043 -0.00046 -0.00039 -0.00051 -0.00043 -0.00036 -0.00048 0.00000 -0.00008 -0.00025 -0.00033 -0.00020 -0.00032 0.00005 -0.00007 0.00024 0.00034 0.00033 0.00043 0.00015 0.00030 0.00027 0.00042 -0.00004 -0.00013 -0.00014 -0.00023 -0.00016 -0.00007 -0.00031 -0.00022 2.38145 2.37285 2.37549 2.85383 2.67226 2.69410 2.69318 2.70161 2.75974 3.00343 2.93199 2.93101 2.10141 2.87541 2.86917 2.08404 2.92516 2.09660 2.08884 2.92585 2.08829 2.09598 2.92218 2.92773 2.08901 2.92012 2.09171 2.09775 2.92027 2.09776 2.09181 2.92813 2.08731 2.09273 2.92629 2.09231 2.08780 2.09179 2.09658 2.92535 2.09159 2.09725 2.92378 2.09715 2.09140 2.09193 2.09615 2.66614 2.66631 2.66763 2.06900 2.66692 2.06837 2.67162 2.06966 2.67221 2.06961 2.07002 2.10224 2.03373 2.14315 2.15837 2.07368 2.04973 1.93139 1.93847 1.88175 1.92515 1.89506 1.89050 1.92829 1.92151 1.88196 1.96465 1.88070 1.88389 1.94465 1.89732 1.93673 1.90847 1.91964 1.85455 1.94391 1.93475 1.90050 1.91285 1.91240 1.85731 1.96079 1.94536 1.81569 1.95844 1.88648 1.88912 1.94546 1.91006 1.90908 1.92832 1.90618 1.86283 1.94917 1.90712 1.90979 1.90507 1.92803 1.86252 1.91263 1.91964 1.91249 1.90861 1.92551 1.88480 1.91912 1.91218 1.90867 1.92241 1.91901 1.88204 1.93212 1.92574 1.90608 1.92519 1.90700 1.86637 2.13474 2.13409 2.01225 1.94298 1.91018 1.91333 1.92514 1.90650 1.86402 1.94386 1.91116 1.91110 1.90569 1.92588 1.86440 1.93905 1.92110 1.90609 1.92174 1.90716 1.86719 2.12727 2.15548 1.99862 2.12728 2.11334 2.04069 2.08192 2.09296 2.10817 2.08564 2.09345 2.10407 2.08500 2.09454 2.10360 2.09739 2.08870 2.09710 2.09816 2.08801 2.09702 2.09199 2.09566 2.09554 -0.98750 1.22772 -3.02363 2.24831 -1.81965 0.21218 -0.16629 2.90698 2.87500 -0.33491 -0.14305 2.93331 3.09517 -0.11166 -2.93994 0.26404 0.14314 -2.93606 -3.05688 0.14939 0.14248 -2.93444 1.11691 -2.00738 -2.07955 1.07935 -3.07844 1.02395 -1.02728 -0.93407 -3.11486 1.11709 1.13460 -1.04620 -3.09743 3.12463 1.02031 -1.01312 0.97253 -1.13179 3.11797 -1.09651 3.08236 1.04893 -3.11605 1.03235 -1.00519 -0.96808 -3.10286 1.14278 1.10375 -1.03103 -3.06857 1.64125 -1.43205 -2.48589 0.72399 -0.41068 2.79921 -1.60179 1.47627 2.52158 -0.68354 0.44824 -2.75688 -0.98015 -3.11848 1.12961 1.11761 -1.02072 -3.05581 -3.13534 1.00952 -1.02558 0.97394 -1.13552 3.11421 3.12131 1.01185 -1.02161 -1.12993 3.04379 1.01034 -3.07857 1.10590 -0.96348 0.99642 -1.10229 3.11151 -1.08530 3.09917 1.02978 3.07583 0.96067 -1.09863 -0.99086 -3.10601 1.11787 1.08932 -1.02584 -3.08514 0.96543 3.10157 -1.13493 3.09323 -1.05381 0.99286 -1.14603 0.99012 3.03679 -0.96351 -3.09997 1.13631 1.14715 -0.98932 -3.03622 -3.09332 1.05340 -0.99350 -0.98196 -3.11469 1.12945 1.12346 -1.00927 -3.04831 -3.08917 1.06128 -0.97776 0.96681 -1.14271 3.10169 3.07583 0.96631 -1.07247 -1.13568 3.03799 0.99920 0.98173 3.11501 -1.12319 3.10579 -1.04411 1.00087 -1.13368 0.99960 3.04459 -0.97284 -3.10575 1.13145 1.13988 -0.99303 -3.03902 -3.09917 1.05110 -0.99488 -3.12387 0.01023 0.00026 3.13436 3.12981 -0.02104 0.00579 3.13813 -0.00484 3.13818 -3.13889 0.00413 -0.00728 3.13707 -3.13957 0.00478 0.00334 -3.13887 -3.13968 0.00129 0.00277 -3.13820 3.14158 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000023 0.009178 0.001821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375664e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 22 22 23 23 24 24 25 25 26 26 27 16 20 21 10 16 21 20 21 22 7 8 9 28 16 20 29 11 31 32 12 33 34 13 14 30 15 35 36 15 37 38 17 39 40 18 41 42 43 44 19 45 46 19 47 48 49 50 23 24 25 51 26 52 27 53 27 54 55 1.2602 1.2556 1.2571 1.5104 1.4139 1.4256 1.4254 1.4296 1.4605 1.5896 1.5516 1.5511 1.112 1.5217 1.5183 1.1028 1.548 1.1095 1.1054 1.5483 1.1051 1.1092 1.5462 1.5492 1.1054 1.5453 1.1069 1.1101 1.5454 1.1101 1.107 1.5495 1.1046 1.1075 1.5486 1.1073 1.1049 1.1069 1.1095 1.548 1.1068 1.1098 1.5472 1.1098 1.1067 1.107 1.1093 1.4108 1.411 1.4117 1.0949 1.4113 1.0946 1.4138 1.0952 1.4141 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 10 16 20 20 21 7 7 7 8 8 9 6 6 6 16 16 20 6 6 6 11 11 31 6 6 6 12 12 33 4 4 4 13 13 14 8 8 8 15 15 35 9 9 9 15 15 37 10 10 10 17 17 39 10 10 10 18 18 41 11 11 11 12 12 43 1 1 4 13 13 13 19 19 45 14 14 14 19 19 47 17 17 17 18 18 49 2 2 5 3 3 4 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 21 21 21 22 22 8 9 28 9 28 28 16 20 29 20 29 29 11 31 32 31 32 32 12 33 34 33 34 34 13 14 30 14 30 30 15 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 12 43 44 43 44 44 4 7 7 19 45 46 45 46 46 19 47 48 47 48 48 18 49 50 49 50 50 5 7 7 4 5 5 23 24 24 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 120.4417 116.526 122.796 123.6804 118.8051 117.4346 110.6921 111.0594 107.8034 110.2977 108.5748 108.3148 110.467 110.0781 107.8241 112.5936 107.7407 107.9632 111.417 108.7097 110.9714 109.3502 109.9813 106.2578 111.3777 110.8547 108.8907 109.5983 109.5701 106.4166 112.3488 111.4612 104.0229 112.2111 108.0926 108.2366 111.473 109.4355 109.3819 110.4823 109.2158 106.731 111.6774 109.2716 109.4232 109.154 110.4674 106.714 109.5911 109.9912 109.5811 109.3589 110.3161 107.9819 109.9546 109.5694 109.3697 110.1391 109.9549 107.8184 110.6969 110.3379 109.2119 110.3089 109.2634 106.9346 122.3078 122.2626 115.3006 111.329 109.4311 109.6304 110.3026 109.2394 106.8003 111.3804 109.5002 109.4932 109.1922 110.344 106.8193 111.1052 110.0695 109.2095 110.11 109.2735 106.9749 121.8898 123.507 114.5159 121.8961 121.072 116.92 119.2888 119.9139 120.79 119.4988 119.9446 120.5552 119.4634 120.0106 120.524 120.1702 119.6803 120.1494 120.2116 119.6417 120.1465 119.8644 120.0696 120.066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D172 D173 D174 D175 D176 D177 D178 16 16 16 21 21 21 10 10 21 21 10 10 16 16 21 21 22 22 20 20 22 22 20 20 21 21 8 8 8 9 9 9 28 28 28 7 7 7 9 9 9 28 28 28 7 7 7 8 8 8 28 28 28 6 6 20 20 29 29 6 6 16 16 29 29 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 5 5 24 24 5 5 23 23 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 10 10 10 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 13 14 30 13 14 30 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 23 24 23 24 16 20 29 16 20 29 16 20 29 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 4 1 4 1 4 2 5 2 5 2 5 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 12 43 44 12 43 44 12 43 44 11 43 44 11 43 44 11 43 44 19 45 46 19 45 46 19 45 46 19 47 48 19 47 48 19 47 48 18 49 50 18 49 50 18 49 50 17 49 50 17 49 50 17 49 50 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 -56.6028 70.3241 -173.2674 128.8281 -104.2451 12.1634 -9.3913 166.5645 164.827 -19.2172 -8.1441 168.0473 177.4263 -6.3822 -168.3141 14.9726 8.3494 -168.3639 -175.1315 8.6436 8.1625 -168.0624 63.9934 -115.029 -119.1346 61.843 -176.3788 58.6592 -58.8856 -53.5045 -178.4665 63.9887 65.0058 -59.9563 -177.501 179.0391 58.4675 -58.0427 55.7237 -64.8479 178.6419 -62.8146 176.6138 60.1036 -178.579 59.1053 -57.6392 -55.4776 -177.7932 65.4623 63.2197 -59.096 -175.8404 93.8836 -82.0742 -142.5981 41.444 -23.6609 160.3812 -91.9523 84.7009 144.3135 -39.0334 25.5063 -157.8406 -56.1593 -178.6756 64.7251 64.0355 -58.4808 -175.0801 -179.6424 57.8413 -58.7579 55.8152 -65.0498 178.4413 178.8527 57.9877 -58.5213 -64.7261 174.4089 57.8999 -176.3782 63.3639 -55.1963 57.0977 -63.1602 178.2796 -62.1776 177.5645 59.0043 176.2161 55.0304 -62.9531 -56.7822 -177.9678 64.0486 62.4088 -58.7769 -176.7605 55.3137 177.7075 -65.0259 177.2266 -60.3797 56.8869 -65.6678 56.7259 173.9925 -55.2064 -177.617 65.1026 65.7271 -56.6836 -173.9639 -177.2336 60.3558 -56.9246 -56.2471 -178.4372 64.7401 64.3954 -57.7948 -174.6175 -176.9842 60.8256 -55.9971 55.3912 -65.483 177.7104 176.2346 55.3604 -61.4461 -65.0868 174.039 57.2324 56.2178 178.4522 -64.3897 177.9028 -59.8628 57.2953 -64.998 57.2364 174.3945 -55.7178 -177.9287 64.8519 65.3366 -56.8743 -174.0937 -177.545 60.2441 -56.9753 -178.9846 0.591 0.029 179.6045 179.3363 -1.1871 0.3289 179.8055 -0.2911 179.7849 -179.864 0.212 -0.426 179.7238 -179.8999 0.25 0.1939 -179.8368 -179.8825 0.0867 0.1674 -179.8018 180.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2228369 0.1595908 0.1058122 -10.06506 -10.02788 -10.02414 -9.95766 -9.93954 -9.92659 -9.92057 -9.90955 -9.90802 -9.90753 -9.90691 -9.90563 -9.89275 -9.88864 -9.88852 -9.88695 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0.01982 -0.04200 0.02801 0.00984 -0.02727 -0.03632 0.01510 0.02580 -0.01842 0.02481 0.02446 -0.00206 -0.01527 0.00309 -0.01354 0.01294 0.01053 0.01049 -0.01392 -0.00212 -0.00292 0.00149 -0.02616 -0.01268 -0.02380 -0.06439 0.06054 0.00349 0.05568 -0.02568 -0.01482 -0.02876 0.00692 0.09908 0.01097 0.01612 0.04688 0.09217 0.06367 0.00088 0.02685 0.01027 0.01726 -0.01970 -0.00038 0.04763 -0.00561 -0.03515 -0.02994 -0.00440 0.00072 0.02198 -0.01303 -0.01828 -0.02035 -0.00091 -0.07238 0.12351 0.08373 0.07134 0.02137 -0.02651 -0.00168 -0.07368 -0.02933 -0.00019 -0.00583 -0.00570 0.01055 0.04780 0.00493 -0.03960 -0.02147 -0.03466 0.07238 0.00477 -0.02308 -0.14961 0.10990 -0.05420 0.01613 0.09463 -0.28968 -0.90755 0.02195 -0.43006 0.39434 0.08146 0.05140 0.01772 0.02085 0.01157 0.26962 -0.24271 -0.27539 -0.12849 -0.33197 -0.18005 0.41504 -0.16827 -0.05365 0.04731 -0.25280 0.18592 0.20937 -0.08055 -0.04039 0.44381 0.48319 -0.07700 0.01450 0.05020 0.01431 0.01904 0.01910 -0.00347 -0.00191 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0.00361 -0.01991 -0.00311 0.00503 0.00178 0.00365 0.00895 0.00534 0.00596 -0.09258 -0.19121 -0.26989 -0.20395 0.26757 0.08354 -0.02318 -0.10924 -0.08538 0.02736 -0.10266 0.03100 0.09735 -0.10781 -0.51652 -0.38199 -0.27829 0.41212 -0.04510 -0.24822 0.01925 -0.52788 0.12580 0.17184 -0.04880 0.00647 0.04919 0.31867 0.12015 -0.05374 -0.27043 -0.33517 -0.09164 -0.25068 -0.21245 0.04995 0.09311 -0.02157 -0.10221 0.07696 -0.15177 -0.02521 -0.12719 -0.19931 0.23385 -0.12528 -0.25248 -0.35275 -0.22545 -0.21267 -0.34228 -0.73830 0.15127 0.17255 -0.92097 0.17492 0.21848 0.05579 0.13676 0.09713 -0.19075 0.13479 0.31801 0.39477 0.03973 0.13139 0.38539 0.22263 -0.42387 -0.39057 -0.64413 -1.04767 -0.25674 1.31417 -0.03034 -0.03736 -1.41474 -0.26356 -0.81208 -0.47471 -1.28732 0.53210 -0.19434 0.48468 -0.04773 -0.54424 -0.73381 0.48605 0.05423 -0.26656 0.42198 0.07762 -0.14474 -0.11269 -0.17370 -0.03464 0.07453 0.03295 0.14834 -0.22778 0.00990 -0.01068 -0.00959 -0.40908 -0.06195 -0.15374 -0.32299 0.29596 0.75573 1.23505 0.19144 -0.77084 0.52455 -0.13166 2.78770 -1.25129 -0.38409 0.84855 0.88794 1.04505 0.07544 0.28470 -0.07301 -0.02182 -0.15448 -0.22690 0.11037 0.02502 -0.29951 -0.18030 0.13972 0.05944 0.03503 -0.12969 -0.13926 -0.10756 0.23535 0.21220 -0.23910 -0.32928 -0.26522 -0.09095 0.28655 -0.14525 0.74786 0.11136 0.20487 0.31971 -0.26931 -0.45823 0.07979 1.07235 0.04385 0.01402 0.22546 -0.12861 0.23851 -0.13574 0.38058 -0.09894 0.15868 -0.03449 -0.48220 0.74574 2.54063 -0.02251 1.21605 -0.99924 -0.34793 -0.01729 -0.02336 -0.10758 -0.01989 -0.79043 0.78781 0.96458 0.68579 1.28343 0.76900 -1.60235 0.92690 0.24349 -0.32870 0.98149 -0.82340 -0.58319 0.06549 -0.04603 -0.91295 -1.81107 0.46450 0.03278 -0.17878 -0.12408 -0.05988 -0.07119 -0.00155 0.00849 0.01944 -0.04028 0.01544 -0.15801 0.00117 -0.00003 -0.00154 -0.01232 0.00548 0.00617 -0.00137 0.00044 -0.00463 0.00356 -0.00044 0.00139 0.00505 -0.00365 0.04194 -0.04731 0.01958 -0.01092 -0.00664 -0.00321 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.2338 0.2876 -1.6724 1.7130 -153.6584 -149.2669 -172.2105 -1.8553 1.9349 -4.2021 4.7202 9.1117 -13.8319 -1.8553 1.9349 -4.2021 -98.6343 -30.4257 8.3083 -27.8809 -40.7154 -32.3088 9.6697 -2.1645 4.0545 -9.5167 -7295.4522 -5314.0384 -1057.2080 140.7237 68.7104 161.0890 74.5698 27.8734 -3.2634 -2104.3378 -1578.1975 -1095.3391 36.9152 40.4962 9.1856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2045017 0.1596854 0.1010895 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= 311 313 313 313 314 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 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= 23871 NPrTT= 120946 LenC2= 20384 LenP2D= 62040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.90D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 313 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.04851254838 -1187.54725729604 0.501255252342 -1188.52682086788 -0.979563571838 -1188.75709628598 -0.230275418106 -1188.78213526078 -0.025038974792 -1188.78907886514 -0.006943604361 -1188.78952365527 -0.000444790133 -1188.78955009732 -0.000026442052 -1188.78956107474 -0.000010977421 -1188.79017880435 -0.000617729610 -1188.79019510511 -0.000016300756 -1188.79018794778 0.000007157334 -1188.79019603394 -0.000008086159 -1188.79019635699 -0.000000323054 -1188.79019636091 -0.000000003919 -1188.79019636122 -0.000000000314 -1188.79019636131 -0.000000000085 -1188.79019636132 -0.000000000013 -1188.79019636 18 1.184575910626e+03 -8.016881935498e+03 3.019489986184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 9.19787184e-02 1.13141083e-01 -6.57977218e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035782605 0.006210487 0.015554202 -0.031466005 0.001778393 0.019330663 -0.001176067 -0.019819737 -0.017522713 -0.008962154 0.000577314 0.002351763 -0.016244054 -0.008233109 -0.004391229 0.001756438 0.013625440 -0.007126843 -0.000882612 -0.010305911 0.012383966 -0.003641161 0.002382096 -0.002263882 0.003681236 0.003480425 -0.005829378 0.030741256 -0.008161842 -0.002404733 -0.000162363 0.003130063 -0.000764080 -0.000895760 0.003639838 -0.000036010 0.004183270 0.005996492 -0.011580550 0.003791835 -0.009640899 0.012799867 -0.000214864 0.004746357 -0.004129478 -0.040248312 -0.001437034 -0.004681244 0.001054959 -0.002176917 -0.003242673 0.000445672 -0.004693246 -0.002296112 0.004621855 -0.001022903 0.000108645 0.038739371 0.001537941 0.000350013 0.004083805 0.032127984 0.012976715 0.018533641 0.002714106 0.000703188 -0.012767285 0.016200403 -0.004958563 -0.000150773 -0.021983944 0.003254520 -0.005779190 0.003031098 0.000090501 -0.002555364 -0.005946853 -0.001756137 -0.013496982 -0.006146780 -0.003284573 -0.001121921 -0.005057798 -0.006648516 -0.000606812 0.004243753 0.000631074 -0.006345261 -0.000848445 -0.003502422 0.001141847 0.001395276 0.007078243 -0.005561112 -0.005381195 0.002992171 0.004552602 -0.005802738 0.002862368 0.001269007 0.000922459 0.006752806 -0.006369848 0.003491452 0.000931061 -0.001686282 -0.003205136 -0.007225949 -0.000632614 -0.003356934 -0.007452360 0.006814526 0.002791094 -0.000709275 -0.001268871 0.003282464 0.008051454 -0.005108117 0.000780080 -0.005731564 -0.005915291 -0.004629912 0.002333611 -0.001690118 0.008862052 -0.000061167 -0.000440318 0.006175594 -0.004671340 0.001126091 0.004116369 0.006789469 0.003490818 0.004229589 -0.004510891 -0.001051567 -0.006595558 -0.005325544 -0.000662588 -0.007360957 -0.004963988 0.002109472 -0.002890773 0.005981042 0.006667121 -0.003292871 -0.001623972 0.002472020 0.005881946 0.004467536 0.003916036 0.003084697 0.003657272 0.006040759 0.001880587 -0.001492688 -0.004324307 0.004030226 0.000962808 0.000484610 -0.005756491 -0.001850085 -0.006072877 -0.002598093 -0.001357000 0.040248312 0.009153279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.81830987740 -1188.81834836091 -0.000038483509 -1188.81834574619 0.000002614723 -1188.81834884196 -0.000003095768 -1188.81834889763 -0.000000055668 -1188.81834891243 -0.000000014805 -1188.81834891590 -0.000000003466 -1188.81834891598 -0.000000000079 -1188.81834891611 -0.000000000139 -1188.81834892 9 1.182816975985e+03 -7.918500336639e+03 2.971515060179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 -18.766698 -18.765273 -18.763975 -14.073169 -14.067194 -10.059052 -10.029644 -10.027871 -9.959988 -9.944320 -9.938998 -9.929428 -9.918851 -9.918231 -9.916123 -9.915829 -9.915503 -9.897485 -9.897320 -9.895797 -9.895658 -9.894302 -9.894193 -9.892994 -9.892937 -9.892828 -9.890411 -1.004237 -0.976327 -0.973920 -0.891419 -0.868616 -0.786029 -0.772536 -0.754393 -0.728098 -0.691260 -0.687251 -0.674981 -0.672947 -0.671661 -0.658025 -0.612175 -0.603425 -0.576246 -0.560430 -0.554419 -0.551495 -0.545530 -0.543058 -0.508979 -0.502562 -0.494139 -0.490677 -0.459691 -0.453351 -0.437697 -0.429241 -0.423844 -0.412255 -0.408705 -0.400698 -0.398316 -0.395825 -0.394372 -0.391370 -0.390214 -0.385954 -0.380534 -0.379004 -0.371040 -0.365790 -0.355803 -0.353516 -0.341037 -0.337762 -0.334970 -0.333850 -0.328684 -0.326547 -0.321763 -0.316239 -0.308847 -0.303326 -0.303064 -0.300010 -0.283107 -0.280212 -0.274927 -0.273248 -0.271366 -0.267164 -0.262291 -0.250580 -0.241971 -0.235511 -0.231879 -0.227057 -0.213541 -0.093986 -0.059581 -0.045208 -0.043381 -0.006697 0.063315 0.066030 0.072106 0.078577 0.082551 0.088073 0.096496 0.100109 0.101027 0.103128 0.106963 0.114907 0.116028 0.118521 0.125292 0.125469 0.127871 0.129340 0.135670 0.139488 0.144077 0.147199 0.150671 0.159034 0.162868 0.165602 0.170375 0.172138 0.176840 0.178556 0.179734 0.182367 0.185268 0.188145 0.191159 0.196272 0.198775 0.202105 0.203801 0.206851 0.207885 0.209816 0.211271 0.216499 0.216667 0.220384 0.225332 0.228661 0.237112 0.245111 0.253387 0.262937 0.263345 0.266907 0.273473 0.278985 0.285866 0.289496 0.292956 0.294928 0.297224 0.306435 0.309689 0.314907 0.317717 0.319696 0.322312 0.331599 0.335591 0.338911 0.342711 0.347799 0.349116 0.355020 0.360397 0.365048 0.367471 0.376050 0.383371 0.386947 0.389449 0.391163 0.396384 0.406702 0.409334 0.410480 0.414119 0.423147 0.428458 0.433312 0.438362 0.443469 0.446774 0.451692 0.460613 0.463878 0.470681 0.475698 0.476309 0.479583 0.484845 0.489349 0.500817 0.505680 0.508035 0.510598 0.523582 0.531338 0.540533 0.557490 0.563804 0.574957 0.595721 0.597143 0.608490 0.617251 0.638274 0.645588 0.651956 0.655819 0.677578 0.691849 0.695961 0.701685 0.707568 0.718640 0.726199 0.738912 0.749470 0.759526 0.781832 0.792789 0.822903 0.834627 0.844500 0.852405 0.862284 0.870999 0.875598 0.896966 0.903805 0.917358 0.922365 0.934001 0.942986 0.950663 0.955799 0.963625 0.970391 0.974796 0.981829 0.989412 1.012411 1.020765 1.023354 1.039029 1.051436 1.057954 1.066910 1.076363 1.095989 1.103619 1.109537 1.111212 1.118731 1.130455 1.136758 1.154725 1.163600 1.170228 1.178623 1.183848 1.196957 1.207425 1.214382 1.222216 1.244795 1.253285 1.258124 1.285909 1.305863 1.324120 1.350168 1.353767 1.392224 1.421996 1.453857 1.469261 1.488901 1.511828 1.563036 1.624026 1.715782 1.751470 1.773890 22.306151 22.389064 22.409921 22.487557 22.508335 22.521429 22.527875 22.554037 22.592894 22.599799 22.606718 22.608978 22.624896 22.663172 22.665122 22.668573 22.672458 22.678026 22.687233 22.698396 22.700483 22.765401 31.524005 31.535297 41.543974 41.567253 41.576954 29.116669 29.116314 29.116283 22.043772 22.044225 15.958382 15.955596 15.955488 15.956203 15.958870 15.953198 15.958968 15.954302 15.954408 15.955817 15.955796 15.956335 15.957146 15.957163 15.958131 15.958153 15.957724 15.957534 15.958545 15.958397 15.956793 15.958466 2.275761 2.556037 2.573201 2.331872 2.104798 1.504531 1.397603 1.357004 1.473516 1.618913 1.613719 1.517314 1.458022 1.404709 1.631597 1.839474 1.746360 1.544957 1.468180 1.357554 1.368675 1.468864 1.502703 1.308147 1.125688 1.446573 1.238878 1.208197 1.150940 1.385430 1.182413 1.202099 1.338072 1.532677 1.728749 1.279544 1.426072 1.299974 1.049214 1.239231 1.194135 1.782344 1.792000 1.632864 1.659779 1.402862 1.308127 1.284029 1.292378 1.200584 1.158384 1.361483 1.433564 1.515471 1.399302 1.286736 1.130505 1.176029 1.225404 1.230218 1.124845 1.432042 1.344648 1.441133 1.390463 1.811083 2.179739 1.901244 1.887853 1.670846 1.585079 2.427378 2.212560 1.796568 1.409241 2.033165 2.256286 1.506450 1.605557 1.215563 1.211250 1.655250 1.313126 1.198019 1.155207 0.974091 1.201383 1.150825 1.122359 1.216066 1.253538 1.283686 1.407366 1.488890 1.626410 1.194682 1.318544 1.448043 1.263533 1.516389 1.846420 1.657546 1.302488 1.577816 1.476536 1.655535 1.513186 1.503998 1.660961 1.326707 1.596968 1.528714 1.417195 1.433171 1.383274 1.573753 1.259235 1.342362 1.225414 1.235679 1.264110 1.263641 1.172172 1.468992 1.281926 1.230762 1.426219 1.436253 1.652181 1.487144 1.658339 1.569054 1.508287 1.408701 1.417401 1.557738 1.698034 1.484038 1.638887 1.641813 1.884089 1.587599 1.841386 1.683181 1.591899 1.614861 1.676814 1.626090 1.604070 1.850878 1.678828 1.374382 1.730263 1.535842 1.475235 1.653637 1.769696 2.205132 1.776284 2.039114 1.931839 1.813560 2.282217 1.936391 1.904764 2.472860 2.102241 2.642178 2.496845 2.386251 2.307415 2.057157 2.320854 2.618916 2.463689 2.444507 2.409839 2.002611 2.185693 2.451525 2.462181 2.238565 2.296904 2.441511 2.384441 2.257933 2.278117 1.942601 2.064202 1.922648 2.091070 1.963173 3.476571 2.043432 2.060506 1.943804 2.323433 1.934926 2.149458 1.982738 2.287649 2.138125 1.757914 2.269681 2.096024 2.330465 2.303820 2.346916 2.420021 2.634038 2.724160 2.803611 2.804950 2.892228 2.809802 2.720223 2.814319 2.868157 2.860126 2.835546 2.752078 2.838777 2.903412 3.025163 3.030998 3.071228 2.953212 2.977431 2.911574 2.998176 2.812020 3.030081 2.947232 2.979998 2.956890 2.817367 2.939680 2.926634 2.646745 2.730393 2.672983 2.731348 2.737627 2.723730 2.834633 2.674734 2.787881 2.851055 2.715748 2.700551 2.721534 2.669689 2.734233 2.804603 2.852745 2.785448 2.919377 3.102395 2.826477 2.834607 2.849113 2.858991 3.102468 3.000144 2.986216 2.940175 3.803962 3.758310 3.704607 5.131191 5.236071 5.224932 57.405076 57.398387 57.408660 57.419502 57.404087 57.415524 57.407442 57.405871 57.413292 57.412708 57.412014 57.412743 57.393019 57.388104 57.361666 57.374372 57.382159 57.388627 57.389877 57.394930 57.390162 57.382505 80.073125 80.072300 105.843364 105.841501 105.841315 1.182816975985D+03 PT10791.200S 2017-04-20T13:23:00.000+02:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13246 0.85916 0.97060 0.86273 1.12449 1.20909 1.06830 0.24117 0.37935 0.33950 1.13249 0.85914 0.97500 0.85540 1.17295 1.17553 1.04362 0.28817 0.37719 0.27966 1.13249 0.85916 0.97509 0.85171 1.31719 1.05929 1.01816 0.40896 0.31118 0.26045 1.15916 0.83089 0.81870 0.74946 0.97912 1.04205 1.08928 0.08465 0.19116 0.27823 1.15917 0.83092 0.82004 0.74997 0.97101 1.05970 1.07486 0.13857 0.26319 0.22414 1.17429 0.81401 0.72440 0.56577 0.89214 0.86458 0.87823 0.02093 0.02921 0.04320 1.17416 0.81376 0.71764 0.71845 0.86705 0.89448 0.94160 -0.01785 0.17223 0.21127 1.17423 0.81413 0.72250 0.63028 0.89371 0.88634 0.90565 0.16638 0.10950 0.15782 1.17422 0.81414 0.72186 0.63106 0.88650 0.89402 0.90778 0.13800 0.12245 0.17689 1.17426 0.81407 0.73208 0.57018 0.81243 0.90077 0.92061 -0.04041 0.09100 0.04277 1.17424 0.81421 0.72313 0.61655 0.89541 0.88884 0.89605 0.12847 0.12544 0.16806 1.17424 0.81420 0.72271 0.61747 0.90116 0.88490 0.89414 0.14162 0.11523 0.16907 1.17421 0.81416 0.72136 0.63078 0.88005 0.90276 0.91121 0.08574 0.16438 0.16017 1.17421 0.81417 0.71990 0.63701 0.88625 0.92285 0.88653 0.10026 0.16176 0.14443 1.17425 0.81426 0.72462 0.60412 0.86431 0.89252 0.92300 0.05375 0.14452 0.19562 1.17443 0.81383 0.78548 0.26269 0.91276 0.83356 0.77221 0.04211 0.09548 0.11479 1.17425 0.81422 0.72315 0.61677 0.87973 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 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0.53812 0.91675 0.90271 0.78073 0.12839 0.02876 0.19443 0.51516 0.25962 0.50526 0.20042 0.50980 0.24743 0.51198 0.28351 0.51568 0.25407 0.51697 0.25052 0.51195 0.27886 0.51447 0.27925 0.51335 0.29316 0.51332 0.29240 0.51446 0.27976 0.51092 0.24812 0.51393 0.28606 0.51432 0.28596 0.51058 0.24373 0.51509 0.28149 0.51309 0.29386 0.51452 0.28306 0.51327 0.28997 0.51325 0.28985 0.51440 0.28276 0.51498 0.28443 0.51280 0.28782 0.51416 0.24882 0.51376 0.24449 0.51537 0.25499 0.51529 0.25490 0.51543 0.25290 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214117 -0.181112 -0.218504 -0.243251 -0.345455 -0.026604 -0.391715 -0.444852 -0.446343 0.027425 -0.411494 -0.414284 -0.434250 -0.425532 -0.383803 0.174477 -0.402326 -0.398454 -0.393596 0.116873 0.190854 0.522005 -0.338601 -0.338631 -0.219910 -0.213895 -0.235154 0.225215 0.294326 0.242767 0.204510 0.230251 0.232507 0.209196 0.206280 0.193493 0.194282 0.205777 0.240968 0.200013 0.199726 0.245684 0.203421 0.193049 0.202426 0.196761 0.196901 0.202845 0.200596 0.199376 0.237017 0.241749 0.229635 0.229805 0.231672 0.00000 1.39405745e-01 1.93170173e-01 -7.85051281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3543 0.4910 -1.9954 2.0852 -153.2552 -148.6488 -170.8784 0.6903 2.7135 -8.8878 4.3389 8.9453 -13.2843 0.6903 2.7135 -8.8878 -84.9484 -23.0616 -0.9980 -31.1776 -59.9113 -55.9078 1.7437 -1.5836 21.8814 6.7333 -7336.0116 -5856.8277 -1033.8844 176.5856 233.2860 145.3455 16.8149 83.3193 42.1009 -2145.8356 -1564.0501 -1190.5096 2.7151 5.3818 -16.4234 0 -1188.8183489 6.831E-9 5.611E-5 3.2258824,6.6506457,-9.8765281,0.5131987,2.0174254,-6.6078313 C01 [X(C22H28N2O3)] 0.1394057 0.1931702 -0.7850513 @ -0.000067377 -0.000019313 0.000046235 -0.000096263 0.000110649 -0.000097381 0.000025964 0.000037573 -0.000052701 0.000005889 -0.000098018 -0.000092623 -0.000115350 0.000162466 -0.000033666 0.000074512 -0.000077770 0.000028304 -0.000027132 0.000189294 -0.000215990 -0.000004394 -0.000001967 0.000021168 -0.000001312 0.000003417 0.000000184 -0.000112422 0.000016194 -0.000004449 -0.000032634 -0.000005429 0.000029313 0.000029244 -0.000015342 0.000029617 0.000080398 0.000072921 -0.000042821 -0.000015054 -0.000041858 0.000053437 0.000012323 0.000011463 0.000003308 0.000041784 0.000094336 0.000002246 0.000006186 0.000027773 -0.000005658 -0.000020309 -0.000024418 0.000028382 0.000031546 0.000010552 -0.000009198 0.000199126 -0.000362553 0.000227324 0.000043659 -0.000086306 0.000103575 0.000077125 0.000051561 -0.000008954 -0.000044306 0.000003900 0.000007200 -0.000030853 -0.000018299 -0.000005541 -0.000019372 0.000020496 0.000006365 -0.000029240 0.000001414 -0.000035579 0.000033430 -0.000002177 -0.000001090 0.000004995 0.000008384 0.000015034 -0.000032227 -0.000002726 0.000002407 -0.000013187 0.000036884 0.000023799 0.000002952 0.000007428 0.000007218 -0.000008806 -0.000014574 0.000007427 0.000007828 -0.000018557 0.000007045 0.000003059 -0.000000751 0.000007747 0.000013192 -0.000011880 0.000000635 0.000007914 0.000007566 0.000010575 0.000004936 0.000006106 0.000009449 -0.000002384 -0.000013807 0.000006098 -0.000017013 -0.000037702 -0.000018301 0.000006522 -0.000008627 0.000014119 0.000011506 0.000011078 -0.000008173 -0.000003647 -0.000002442 -0.000015344 0.000010407 0.000009720 0.000013902 0.000003247 -0.000012050 -0.000006764 -0.000007564 -0.000027438 0.000000463 0.000002410 -0.000015227 -0.000009025 0.000000770 0.000001776 -0.000005588 -0.000011431 -0.000005258 -0.000021577 -0.000011856 0.000005432 0.000007525 -0.000014813 -0.000014293 -0.000000665 0.000009808 0.000003243 0.000000824 -0.000012076 0.000005525 -0.000010015 0.000008280 0.000004683 -0.000017902 -0.000008715 0.000008566 0.000004133 0.000000727 0.000008380 -0.000006050 340.2469999999998 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000013982 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24150.inp" -scrdir="/scratch/" chk=000013982-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013982 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 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| 0.000494 0.000117 0.071621 0.023315 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.439684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2575.3499752433 326 760 326 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H28N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:15,27,19,11,12,25,26,17,18,8,9,23,24,13,14,6,22,10,7,20,16,21,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,6.3,7.3,12.3,13.3,17.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:55O1O1O1NNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4;s8;s9;s10;s10;s11s12;s1s4s7;s13;s14;s17s18;s2s5s7;s3s4s5;s5;s22;s22;s23;s24;s25s26;s6;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2045017 0.1596854 0.1010895 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= 23871 NPrTT= 120946 LenC2= 20384 LenP2D= 62040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.90D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 313 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.10739285659 -1187.45041034635 0.656982510233 -1188.40724241633 -0.956832069977 -1188.80077990095 -0.393537484623 -1188.81397482716 -0.013194926202 -1188.81740441213 -0.003429584972 -1188.81778058560 -0.000376173474 -1188.81784679859 -0.000066212982 -1188.81785977824 -0.000012979654 -1188.81814633972 -0.000286561480 -1188.81815691688 -0.000010577163 -1188.81815055178 0.000006365107 -1188.81815953336 -0.000008981586 -1188.81815993496 -0.000000401594 -1188.81815994884 -0.000000013887 -1188.81815994940 -0.000000000558 -1188.81815994957 -0.000000000170 -1188.81815994962 -0.000000000045 -1188.81815995 18 1.182817836568e+03 -7.918501212625e+03 2.971515240864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 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= 2.25D-14 1.00D-09 XBig12= 4.10D+02 5.72D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.77D+02 2.63D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.11D-01 5.13D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.99D-04 7.58D-04. 96 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 3.54D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 4.55D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.19D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 768 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.610 9.470 273.184 10.657 1.834 185.847 492.036 18.549 461.785 35.777 42.458 379.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12401.100S 2017-04-20T14:14:58.000+02:00 -18.76670 -18.76527 -18.76396 -14.07317 -14.06721 -10.05906 -10.02963 -10.02786 -9.96000 -9.94432 -9.93898 -9.92941 -9.91886 -9.91824 -9.91613 -9.91583 -9.91551 -9.89747 -9.89730 -9.89579 -9.89565 -9.89430 -9.89419 -9.89298 -9.89293 -9.89282 -9.89041 -1.00424 -0.97632 -0.97392 -0.89142 -0.86862 -0.78603 -0.77252 -0.75439 -0.72809 -0.69126 -0.68725 -0.67498 -0.67295 -0.67166 -0.65803 -0.61218 -0.60343 -0.57625 -0.56043 -0.55441 -0.55149 -0.54553 -0.54306 -0.50898 -0.50256 -0.49414 -0.49068 -0.45969 -0.45334 -0.43769 -0.42922 -0.42384 -0.41225 -0.40870 -0.40070 -0.39832 -0.39582 -0.39437 -0.39137 -0.39021 -0.38595 -0.38053 -0.37900 -0.37104 -0.36579 -0.35580 -0.35352 -0.34104 -0.33776 -0.33497 -0.33385 -0.32868 -0.32655 -0.32177 -0.31624 -0.30885 -0.30333 -0.30306 -0.30001 -0.28311 -0.28021 -0.27493 -0.27325 -0.27137 -0.26716 -0.26229 -0.25058 -0.24198 -0.23551 -0.23188 -0.22706 -0.21354 -0.09399 -0.05958 -0.04521 -0.04338 -0.00670 0.06330 0.06603 0.07211 0.07859 0.08255 0.08807 0.09650 0.10011 0.10103 0.10313 0.10697 0.11491 0.11603 0.11854 0.12529 0.12547 0.12788 0.12935 0.13567 0.13950 0.14407 0.14721 0.15067 0.15903 0.16287 0.16561 0.17038 0.17214 0.17684 0.17856 0.17973 0.18236 0.18527 0.18815 0.19116 0.19627 0.19878 0.20208 0.20380 0.20686 0.20789 0.20981 0.21126 0.21650 0.21667 0.22038 0.22533 0.22864 0.23712 0.24511 0.25341 0.26292 0.26335 0.26687 0.27347 0.27898 0.28586 0.28950 0.29296 0.29493 0.29723 0.30644 0.30969 0.31492 0.31773 0.31970 0.32232 0.33159 0.33560 0.33892 0.34273 0.34778 0.34912 0.35502 0.36041 0.36505 0.36747 0.37605 0.38337 0.38694 0.38945 0.39118 0.39637 0.40671 0.40934 0.41048 0.41412 0.42316 0.42846 0.43333 0.43837 0.44348 0.44679 0.45170 0.46062 0.46389 0.47069 0.47570 0.47631 0.47959 0.48485 0.48936 0.50083 0.50570 0.50805 0.51062 0.52358 0.53134 0.54055 0.55749 0.56382 0.57497 0.59573 0.59714 0.60852 0.61726 0.63829 0.64562 0.65193 0.65582 0.67760 0.69186 0.69598 0.70169 0.70759 0.71866 0.72621 0.73894 0.74951 0.75953 0.78182 0.79278 0.82291 0.83464 0.84451 0.85241 0.86230 0.87099 0.87560 0.89697 0.90381 0.91736 0.92237 0.93399 0.94298 0.95066 0.95581 0.96363 0.97039 0.97480 0.98183 0.98942 1.01241 1.02076 1.02334 1.03904 1.05140 1.05794 1.06692 1.07635 1.09598 1.10362 1.10954 1.11121 1.11873 1.13045 1.13676 1.15473 1.16360 1.17023 1.17862 1.18385 1.19696 1.20743 1.21439 1.22221 1.24479 1.25329 1.25812 1.28592 1.30585 1.32411 1.35017 1.35377 1.39223 1.42199 1.45385 1.46925 1.48891 1.51182 1.56301 1.62400 1.71578 1.75147 1.77390 22.30615 22.38906 22.40993 22.48756 22.50834 22.52144 22.52787 22.55403 22.59290 22.59980 22.60673 22.60899 22.62489 22.66317 22.66513 22.66858 22.67246 22.67804 22.68724 22.69841 22.70049 22.76539 31.52400 31.53529 41.54397 41.56726 41.57697 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214172 -0.181041 -0.218543 -0.243380 -0.345280 -0.026809 -0.390946 -0.444884 -0.446174 0.027475 -0.411379 -0.414296 -0.434200 -0.425402 -0.383888 0.174425 -0.402248 -0.398393 -0.393647 0.116441 0.190964 0.521938 -0.338539 -0.338612 -0.219910 -0.213826 -0.235177 0.225244 0.294164 0.242736 0.204473 0.230256 0.232478 0.209095 0.206256 0.193424 0.194244 0.205775 0.240920 0.200021 0.199681 0.245626 0.203449 0.193051 0.202396 0.196718 0.196868 0.202830 0.200592 0.199371 0.236992 0.241728 0.229645 0.229783 0.231688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.214172 -0.181041 -0.218543 -0.243380 -0.345280 0.198435 -0.096783 -0.010155 -0.004601 0.270212 -0.011699 -0.014278 0.006741 0.019905 0.012612 0.174425 -0.003134 0.001305 0.006316 0.116441 0.190964 0.521938 -0.101547 -0.096884 0.009734 0.015957 -0.003489 0.00000 1.43631031e-01 2.19715712e-01 -7.77361016e-01 2.98609887e+02 9.46989456e+00 2.73183735e+02 1.06572618e+01 1.83405233e+00 1.85846902e+02 -12.0768 -5.5622 -0.0004 0.0004 0.0005 7.6582 19.6929 25.0977 27.8734 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 17.4391 24.9595 27.8497 33.5567 44.4723 58.6893 65.7675 91.7473 107.3822 124.8689 142.5066 159.5725 171.7812 201.0923 205.0585 216.1720 219.7080 238.0345 272.3312 295.7457 302.1157 333.1131 335.0915 380.4864 406.5051 412.2514 422.5219 425.8260 430.7832 438.7379 448.0991 449.8648 473.6952 502.0641 515.4750 549.5468 569.0716 613.9298 615.3222 663.1786 692.4472 695.4015 712.3977 725.7191 740.5124 766.1424 776.3182 781.5988 789.8526 802.6614 832.7209 838.8226 842.2306 857.4865 888.4013 889.7918 899.5397 904.4111 914.6346 919.7026 922.9397 936.4019 970.0117 984.9338 990.5521 992.1237 995.1069 1018.6883 1027.0832 1046.1510 1053.5631 1056.1866 1061.5995 1062.9564 1073.5814 1076.9314 1081.3069 1089.8830 1110.9540 1113.0559 1122.6032 1137.5637 1162.8670 1173.1874 1181.7415 1190.1224 1198.6183 1199.6377 1217.1254 1247.8636 1256.3979 1258.0223 1258.9334 1263.7404 1270.1818 1275.1087 1282.2470 1306.6523 1308.2708 1313.9730 1315.0609 1317.5163 1329.6966 1333.9264 1336.2841 1337.2661 1340.9759 1342.2426 1344.2596 1347.6575 1351.5969 1365.2248 1385.7472 1386.9386 1440.8586 1456.8445 1461.8832 1462.4630 1462.9981 1464.4079 1468.1587 1469.1335 1473.7625 1475.6821 1481.3142 1484.8436 1586.8588 1601.8409 1609.0978 1611.1202 1650.0414 2953.0450 2964.9836 2967.0511 2968.6567 2969.3613 2970.3169 2973.2720 2974.8906 2981.9851 2990.1509 2994.0179 3027.0765 3031.1300 3031.5679 3031.8412 3033.1672 3040.5356 3042.1193 3047.0674 3053.8369 3061.8211 3071.0406 3071.5637 3132.1687 3141.0528 3152.1709 3161.5873 3172.9362 3.1770 3.6232 4.2471 4.5312 4.2225 4.1917 4.8201 4.3144 3.0889 6.1094 7.0896 5.1499 6.3746 3.2160 2.8577 2.4251 1.8962 4.8671 4.7212 5.2669 2.2765 2.4936 2.5105 4.4518 2.7933 2.6789 4.2854 3.6567 4.3267 4.0222 4.0660 3.5897 1.9888 3.2700 2.0923 3.5862 5.0157 6.5074 7.2776 6.4912 3.4671 2.6043 4.4251 6.1510 4.0927 2.3268 2.5180 1.5843 1.4332 2.4474 3.1977 1.2612 2.0390 1.6644 1.5042 2.0062 1.7277 1.9938 1.6465 1.9870 1.7433 2.8508 1.3956 2.3732 3.9113 4.2764 1.5474 3.5367 2.0964 1.8017 1.8027 1.5001 1.3100 2.4133 1.9500 1.3802 1.5913 2.1393 2.5841 2.4808 2.0267 4.8819 2.5956 1.0526 1.1333 1.5284 1.6760 1.6198 2.7188 1.3428 1.2875 1.2230 1.2752 1.4124 1.4189 1.2982 1.8818 1.4951 1.3495 1.2773 1.4094 3.4132 1.4094 1.3543 1.3765 1.5039 1.5979 1.4981 1.5495 1.4848 1.3653 1.4220 4.2717 2.0128 2.2478 1.0898 1.0924 1.0876 1.0882 1.0887 1.0837 1.0841 1.0872 1.0970 2.3619 1.0921 10.8496 7.3333 6.9572 7.8688 11.7669 1.0814 1.0645 1.0652 1.0628 1.0631 1.0618 1.0624 1.0628 1.0640 1.0620 1.0629 1.0861 1.0974 1.0989 1.0953 1.0947 1.1005 1.1032 1.0993 1.1004 1.1016 1.0987 1.0862 1.0850 1.0885 1.0931 1.0973 1.1017 0.0006 0.0013 0.0019 0.0030 0.0049 0.0085 0.0123 0.0214 0.0210 0.0561 0.0848 0.0773 0.1108 0.0766 0.0708 0.0668 0.0539 0.1625 0.2063 0.2714 0.1224 0.1630 0.1661 0.3797 0.2720 0.2682 0.4508 0.3907 0.4731 0.4562 0.4810 0.4280 0.2629 0.4856 0.3276 0.6381 0.9570 1.4451 1.6235 1.6820 0.9795 0.7420 1.3232 1.9087 1.3223 0.8047 0.8941 0.5702 0.5268 0.9290 1.3064 0.5228 0.8522 0.7210 0.6995 0.9358 0.8237 0.9609 0.8115 0.9902 0.8749 1.4728 0.7737 1.3564 2.2611 2.4801 0.9028 2.1624 1.3030 1.1618 1.1790 0.9860 0.8699 1.6065 1.3242 0.9431 1.0963 1.4972 1.8791 1.8108 1.5049 3.7221 2.0680 0.8536 0.9325 1.2755 1.4187 1.3735 2.3730 1.2320 1.1975 1.1404 1.1908 1.3290 1.3487 1.2436 1.8229 1.5039 1.3609 1.2994 1.4361 3.4908 1.4682 1.4198 1.4482 1.5846 1.6929 1.5902 1.6497 1.5888 1.4695 1.5616 4.8331 2.2812 2.7495 1.3628 1.3755 1.3705 1.3723 1.3756 1.3763 1.3787 1.3913 1.4074 3.0536 1.4187 16.0968 11.0864 10.6133 12.0341 18.8757 5.5560 5.5139 5.5250 5.5184 5.5224 5.5197 5.5336 5.5419 5.5747 5.5946 5.6138 5.8636 5.9405 5.9505 5.9318 5.9337 5.9941 6.0153 6.0134 6.0462 6.0847 6.1050 6.0377 6.2713 6.3276 6.3991 6.4622 6.5350 0.0765 0.0720 0.4671 0.6725 0.1120 0.9734 0.7317 0.5774 0.8932 0.9013 3.7315 1.2969 5.3383 0.0931 2.4255 2.6517 0.6304 6.7510 0.5164 8.5671 2.7096 4.3194 1.9486 0.6551 0.2244 0.8474 0.2915 0.5750 0.4712 3.8353 1.2179 17.8975 1.3013 7.1133 1.5753 21.7177 46.6205 0.5512 3.8415 8.9945 9.4682 30.4688 13.9272 12.4279 15.6101 10.5008 11.4557 2.0161 0.5370 1.2766 1.4017 0.1332 6.0631 1.7378 11.3165 3.3451 17.0415 4.5876 0.6629 0.5640 0.0059 1.0618 0.0776 31.6619 1.0962 6.9431 1.8335 34.7888 12.1946 2.1085 5.9617 1.5109 4.1931 7.3825 28.1799 3.0696 4.4298 17.4465 0.5456 0.7672 30.7977 106.8990 2.3711 0.0273 5.0424 30.1537 13.4605 7.4255 24.0625 3.1538 1.7698 6.7435 2.3977 20.0551 6.9331 10.5552 166.6616 83.3418 3.3578 1.7276 26.1623 380.8256 15.1973 1.0352 1.5964 26.3240 14.2597 6.0127 3.1293 16.6244 5.3137 3.0346 11.2659 53.3939 6.0440 1.2444 6.2073 7.0595 4.9901 7.3865 3.3032 27.3651 15.3950 0.7862 46.5221 3.6294 440.3960 76.0214 63.9961 165.6557 26.1454 5.7195 29.4794 27.8044 28.3946 43.8720 33.8893 34.1755 8.8090 27.8549 49.8493 21.6091 25.1509 49.4744 68.9265 74.1550 50.0752 31.1661 44.1855 26.1223 69.1381 2.1759 31.7121 13.9345 0.6018 2.9455 30.0039 23.1905 10.5879 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 1 1 0.01 0.02 0.00 0.02 -0.04 0.06 0.01 0.02 0.00 0.01 0.01 0.02 0.01 -0.01 0.02 -0.05 -0.02 0.02 0.00 -0.01 0.03 0.02 0.05 0.15 -0.01 -0.08 -0.15 0.01 0.00 0.02 -0.06 0.01 0.12 -0.08 -0.12 -0.18 0.01 0.00 0.01 0.01 0.01 0.03 -0.02 -0.05 -0.07 0.01 0.01 0.01 0.01 -0.01 0.02 0.01 0.01 0.03 0.01 0.00 0.03 0.01 -0.02 0.04 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.05 0.04 0.01 -0.01 -0.09 0.00 0.08 0.01 0.00 0.02 -0.12 0.00 0.06 -0.07 -0.19 -0.03 0.04 0.02 0.00 0.02 0.01 0.00 0.02 0.18 0.09 0.12 -0.02 0.09 0.30 -0.05 -0.13 -0.24 0.13 -0.05 -0.18 -0.01 0.06 0.20 -0.21 -0.02 0.15 -0.22 -0.16 -0.16 -0.04 -0.15 -0.32 0.01 0.00 0.01 0.01 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