Gaussian 09 GINC-KIMIK2034 CBGUSER 000227056 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29015.inp" -scrdir="/scratch/" chk=000227056.chk nprocshared=4 mem=7500MB #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 000227056 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 22 22 23 23 24 24 26 27 27 27 19 23 26 25 26 6 9 10 16 7 11 28 8 15 29 12 13 30 14 19 31 12 32 33 14 34 35 36 37 18 20 21 38 39 17 40 41 42 43 44 18 45 46 22 23 47 48 49 24 50 25 51 52 53 25 54 27 55 56 57 1.2302 1.4118 1.3719 1.2263 1.2235 1.5435 1.5448 1.5343 1.5513 1.5322 1.525 1.1032 1.5672 1.5361 1.0953 1.5552 1.575 1.103 1.5431 1.4972 1.0989 1.5398 1.0976 1.0953 1.5393 1.0948 1.0956 1.0947 1.0954 1.5327 1.5452 1.5224 1.0948 1.0965 1.5253 1.0963 1.098 1.0962 1.0932 1.0946 1.5084 1.0961 1.0969 1.3425 1.5139 1.0961 1.0978 1.094 1.3365 1.0875 1.477 1.085 1.0928 1.0954 1.474 1.0839 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A112 A113 A114 A115 A116 A117 A118 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 13 5 5 5 14 14 19 5 5 5 12 12 32 6 6 6 14 14 34 8 8 8 10 10 36 8 8 8 18 18 20 9 9 9 11 11 38 7 7 7 17 17 40 5 5 5 42 42 43 15 15 15 18 18 45 13 13 17 1 1 9 13 13 13 47 47 48 13 13 24 18 18 25 2 2 2 19 19 52 21 21 25 3 3 22 2 2 4 26 26 26 55 55 56 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 26 9 10 16 10 16 16 7 11 28 11 28 28 8 15 29 15 29 29 12 13 30 13 30 30 14 19 31 19 31 31 12 32 33 32 33 33 14 34 35 34 35 35 10 36 37 36 37 37 18 20 21 20 21 21 11 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 17 22 22 9 23 23 47 48 49 48 49 49 24 50 50 25 51 51 19 52 53 52 53 53 25 54 54 22 24 24 4 27 27 55 56 57 56 57 57 116.1692 99.3224 107.7383 113.9548 114.8014 111.0192 109.7279 112.9072 103.3812 108.3623 119.1491 106.5396 105.963 108.7441 111.4429 109.0619 110.941 109.4958 107.1163 111.3282 112.1421 106.3247 114.4699 105.376 106.5004 104.263 114.4254 110.2944 112.413 107.3671 107.8671 111.7357 110.2023 110.8477 108.6519 108.6632 106.5748 103.7638 112.1539 111.5128 111.2384 110.5706 107.6342 113.5907 110.2422 110.0626 109.1474 107.1973 106.3037 107.75 112.4617 110.3375 109.1079 111.1908 106.0272 106.3867 114.2139 109.6401 109.7676 110.2279 106.6181 111.6776 110.1208 109.9043 108.6951 109.5353 106.7767 110.7218 112.7888 112.5344 106.3901 107.2983 106.7396 110.4816 110.1606 108.759 109.7748 111.4221 106.1507 116.3486 123.6795 119.9187 121.2954 122.4143 116.2903 111.9028 111.0978 112.7376 106.7704 107.0708 106.9197 125.3147 117.6934 116.9584 121.5093 121.7869 116.6934 110.679 109.375 109.5034 108.8728 108.0821 110.3153 120.4853 121.3639 118.1458 121.1308 121.1217 117.7457 125.6912 110.2593 124.0495 109.7821 109.7846 109.3935 110.639 108.6003 108.6103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 26 26 26 23 23 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 5 5 5 19 19 19 31 31 31 5 5 14 14 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 40 40 40 41 41 41 15 15 45 45 46 46 13 13 17 17 1 1 1 9 9 9 13 13 50 50 18 18 51 51 21 21 54 54 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 23 23 23 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 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 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 19 52 53 4 27 7 11 28 7 11 28 7 11 28 14 19 31 14 19 31 14 19 31 12 32 33 12 32 33 12 32 33 42 43 44 42 43 44 42 43 44 8 15 29 8 15 29 8 15 29 14 34 35 14 34 35 14 34 35 12 13 30 12 13 30 12 13 30 17 40 41 17 40 41 17 40 41 10 36 37 10 36 37 10 36 37 18 20 21 18 20 21 18 20 21 11 38 39 11 38 39 11 38 39 1 23 1 23 1 23 8 36 37 8 36 37 8 36 37 9 38 39 9 38 39 9 38 39 17 22 17 22 17 22 47 48 49 47 48 49 47 48 49 24 50 24 50 24 50 18 45 46 18 45 46 18 45 46 13 22 13 22 13 22 25 51 25 51 2 52 53 2 52 53 25 54 25 54 3 24 3 24 3 22 3 22 55 56 57 55 56 57 179.9968 -60.0538 60.9427 -0.0027 179.9742 177.8267 47.7312 -64.4055 -62.2515 167.653 55.5163 59.7486 -70.3469 177.5165 -40.2881 -163.4858 74.6966 -154.8689 81.9335 -39.8841 79.9673 -43.2303 -165.0479 56.6046 -64.2971 177.9672 166.1875 45.2858 -72.4499 -67.9764 171.122 53.3863 -177.5941 -58.5047 62.3294 71.2683 -169.6423 -48.8082 -56.6972 62.3922 -176.7738 60.1823 -177.2178 -59.1668 -178.2609 -55.661 62.39 -58.6498 63.9502 -177.9989 -36.627 -156.7874 82.411 -162.8402 76.9994 -43.8022 77.2547 -42.9057 -163.7073 -52.2396 178.0466 62.0258 -175.142 55.1441 -60.8767 66.8381 -62.8757 -178.8965 -176.9033 62.2346 -55.1258 -55.574 -176.436 66.2036 63.8816 -56.9804 -174.3408 50.2764 -72.5781 170.4719 178.756 55.9015 -61.0485 -64.5783 172.5671 55.6171 -52.0863 68.1964 -173.6485 179.8454 -59.872 58.2832 63.8283 -175.8891 -57.7339 18.8513 -102.3989 138.0342 143.3487 22.0985 -97.4684 -98.1797 140.5701 21.0032 88.0206 -91.9563 -30.6655 149.3576 -148.8425 31.1806 -53.0848 70.3696 -174.8881 68.7145 -167.8311 -53.0888 -175.7035 -52.2491 62.4932 10.7982 134.8514 -108.0 131.5777 -104.3691 12.7795 -108.8841 15.1691 132.3177 53.8435 -123.4944 -68.5308 114.1313 174.8735 -2.4644 66.6776 -174.0837 -54.0892 -173.8271 -54.5883 65.4062 -53.9897 65.249 -174.7564 121.8987 -60.2743 2.3995 -179.7734 -116.0676 61.7595 54.6335 -66.8238 177.2229 176.3225 54.8652 -61.0881 -67.3566 171.186 55.2327 -55.8767 121.5676 65.8088 -116.747 -176.895 0.5492 0.5034 179.2906 -176.7443 2.0429 0.5861 -119.6636 120.4958 -179.4373 60.313 -59.5276 -0.3304 178.8452 -178.1718 1.0038 -178.6695 1.8072 2.4844 -177.0389 178.5815 -1.8952 -0.6202 178.9031 60.8436 -60.9905 179.9197 -119.179 118.9868 -0.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 20372 LenP2D= 62873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.46D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00164 0.00187 0.00233 0.00241 0.00449 0.00509 0.00581 0.00633 0.00683 0.00791 0.00798 0.01239 0.01329 0.01422 0.01460 0.01650 0.01752 0.02057 0.02178 0.02189 0.02377 0.02414 0.02796 0.03088 0.03295 0.03499 0.03559 0.03906 0.04080 0.04193 0.04274 0.04348 0.04530 0.04616 0.04747 0.04764 0.04810 0.04892 0.05084 0.05145 0.05177 0.05228 0.05251 0.05358 0.05369 0.05482 0.05552 0.05554 0.05570 0.05627 0.05932 0.06081 0.06257 0.06659 0.06722 0.06967 0.07045 0.07096 0.07241 0.07376 0.07637 0.07770 0.07962 0.08102 0.08182 0.08445 0.08477 0.09039 0.10001 0.10897 0.11092 0.11610 0.11732 0.12002 0.13642 0.13960 0.14101 0.14859 0.15343 0.15738 0.15881 0.15987 0.15996 0.16002 0.16008 0.16020 0.16050 0.16061 0.16137 0.16153 0.16345 0.16793 0.18278 0.18993 0.19674 0.21165 0.21328 0.21814 0.22332 0.22938 0.24148 0.24614 0.24692 0.25008 0.25036 0.25960 0.26277 0.26551 0.26827 0.27180 0.27271 0.27682 0.27920 0.28255 0.28441 0.28718 0.29073 0.29271 0.29501 0.29808 0.30323 0.30616 0.31316 0.32696 0.32925 0.33335 0.33395 0.33511 0.33796 0.33916 0.33933 0.33970 0.34041 0.34082 0.34106 0.34114 0.34135 0.34151 0.34183 0.34202 0.34214 0.34242 0.34259 0.34263 0.34308 0.34315 0.34335 0.34418 0.34493 0.34615 0.34693 0.34751 0.34980 0.35004 0.35315 0.35474 0.35729 0.41397 0.45039 0.53456 0.58682 0.82378 0.90881 0.93820 RFO step: Lambda=-3.84180551D-08. 1 2 0.00055978 0.00000061 0.00000064 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A112 A113 A114 A115 A116 A117 A118 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 2.37448 2.76994 2.66786 2.41239 2.35982 2.95676 2.99805 2.92292 2.93251 2.91821 2.92447 2.10806 2.96013 2.92138 2.09835 2.93867 3.02011 2.10404 2.95978 2.87962 2.09909 2.93634 2.09887 2.09465 2.95967 2.08604 2.09071 2.09082 2.08861 2.89415 2.96608 2.86962 2.08518 2.08654 2.93360 2.09033 2.09668 2.08848 2.08423 2.08384 2.86214 2.09644 2.08772 2.58849 2.90519 2.08651 2.08595 2.08465 2.57547 2.07565 2.79188 2.07361 2.08403 2.09606 2.80254 2.07180 2.85062 2.08847 2.08160 2.07834 2.01521 1.72516 1.88323 1.97537 2.01779 1.92131 1.93331 1.97850 1.81573 1.84846 2.08404 1.85736 1.86475 1.89217 1.94637 1.89604 1.93780 1.90856 1.88229 1.95287 1.95765 1.85450 1.98043 1.86996 1.83765 1.81477 1.99529 1.85699 1.98328 1.91994 1.88882 1.94163 1.90722 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0.00002 -0.00005 0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00055 -0.00058 -0.00068 -0.00055 -0.00058 -0.00068 -0.00056 -0.00059 -0.00069 0.00003 -0.00004 -0.00001 -0.00008 0.00004 -0.00003 0.00024 0.00024 0.00023 0.00023 0.00023 0.00022 0.00017 0.00017 0.00017 0.00002 -0.00003 0.00004 -0.00001 0.00011 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00008 0.00008 0.00009 -0.00006 0.00001 -0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00005 -0.00007 -0.00003 0.00028 0.00024 0.00036 0.00021 0.00017 0.00029 0.00000 -0.00004 0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00220 -0.00227 -0.00198 -0.00242 -0.00250 -0.00221 2.37448 2.76974 2.66812 2.41242 2.35971 2.95677 2.99809 2.92290 2.93257 2.91820 2.92450 2.10804 2.96013 2.92142 2.09833 2.93874 3.02008 2.10404 2.95973 2.87964 2.09910 2.93634 2.09887 2.09466 2.95972 2.08604 2.09069 2.09080 2.08861 2.89418 2.96607 2.86965 2.08519 2.08654 2.93359 2.09033 2.09668 2.08846 2.08423 2.08383 2.86214 2.09645 2.08772 2.58849 2.90520 2.08651 2.08595 2.08466 2.57549 2.07565 2.79187 2.07360 2.08403 2.09608 2.80251 2.07180 2.85060 2.08842 2.08163 2.07836 2.01525 1.72513 1.88322 1.97546 2.01783 1.92131 1.93323 1.97852 1.81588 1.84845 2.08401 1.85730 1.86467 1.89217 1.94637 1.89602 1.93777 1.90860 1.88229 1.95290 1.95766 1.85444 1.98049 1.86990 1.83765 1.81476 1.99536 1.85694 1.98330 1.91997 1.88876 1.94160 1.90721 1.94258 1.90227 1.89612 1.87237 1.81473 1.95947 1.93188 1.95180 1.93717 1.87012 1.97068 1.92243 1.91532 1.90521 1.88560 1.86103 1.87653 1.94614 1.91919 1.90822 1.95686 1.85795 1.85722 1.91124 1.92412 1.95136 1.94884 1.87152 1.94949 1.92069 1.90799 1.90969 1.90418 1.87002 1.92913 1.95210 1.95541 1.87480 1.86394 1.88434 1.92548 1.89426 1.92633 1.92722 1.92254 1.86702 2.02891 2.13589 2.11731 2.15437 2.11503 2.01377 1.93498 1.91868 1.95257 1.88092 1.88546 1.88910 2.17544 2.02450 2.08218 2.15236 2.10794 2.02281 1.94957 1.85186 1.92456 1.93840 1.88960 1.90982 2.12132 2.12790 2.03393 2.13279 2.12622 2.02418 2.13967 1.92262 2.22089 1.89748 1.93652 1.91888 1.87996 1.89918 1.93074 1.46223 -2.70624 -0.63978 0.15364 -2.98939 3.11707 0.82635 -1.13615 -1.06014 2.93233 0.96983 1.08546 -1.20526 3.11542 -0.71616 -2.88851 1.31106 -2.71990 1.39094 -0.69268 1.35657 -0.81578 -2.89940 0.98310 -1.11809 3.10036 2.89443 0.79324 -1.27149 -1.18808 2.99391 0.92918 -3.07466 -0.98657 1.13197 1.29650 -2.89860 -0.78005 -0.95700 1.13108 -3.03356 1.02673 -3.11789 -1.04573 -3.10711 -0.96854 1.10363 -0.99802 1.14055 -3.07047 -0.61868 -2.73166 1.46260 -2.84572 1.32449 -0.76443 1.33209 -0.78089 -2.86981 -0.92868 3.10568 1.10656 -3.07247 0.96189 -1.03723 1.13581 -1.11302 -3.11214 -3.06988 1.08854 -0.96075 -0.95770 -3.08247 1.15143 1.13297 -0.99180 -3.04109 0.92027 -1.21458 3.02486 -3.12616 1.02217 -1.02157 -1.10560 3.04273 0.99899 -0.92391 1.16760 -3.05890 3.12498 -1.06669 0.98999 1.08545 -3.10622 -1.04954 0.35932 -1.75262 2.47549 2.53942 0.42748 -1.62760 -1.62319 2.54805 0.49298 1.51809 -1.62919 -0.56157 2.57433 -2.69945 0.43645 -0.95297 1.19150 -3.07444 1.15113 -2.98758 -0.97034 -3.09717 -0.95269 1.06455 0.15218 2.23820 -1.94810 2.27029 -1.92687 0.17001 -1.92548 0.16054 2.25742 0.95862 -2.13377 -1.15684 2.03395 3.07010 -0.02229 1.15845 -3.04685 -0.94747 -3.05204 -0.97415 1.12522 -0.93474 1.14314 -3.04067 2.11455 -1.07712 0.02786 3.11938 -2.05807 1.03344 0.94323 -1.17042 3.07196 3.07433 0.96067 -1.08013 -1.16812 3.00141 0.96061 -0.98401 2.10895 1.10989 -2.08033 -3.11497 -0.02201 0.00655 3.13494 -3.08340 0.04499 -0.22045 -2.28415 1.90188 2.92670 0.86300 -1.23415 -0.01687 3.11511 -3.10685 0.02513 -3.13703 0.00683 0.01717 -3.12215 -3.14119 -0.00186 0.00952 -3.13433 1.41281 -0.65154 -2.79299 -1.73031 2.48853 0.34708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000008 0.005687 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.791483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 22 22 23 23 24 24 26 27 27 27 19 23 26 25 26 6 9 10 16 7 11 28 8 15 29 12 13 30 14 19 31 12 32 33 14 34 35 36 37 18 20 21 38 39 17 40 41 42 43 44 18 45 46 22 23 47 48 49 24 50 25 51 52 53 25 54 27 55 56 57 1.2565 1.4658 1.4118 1.2766 1.2488 1.5647 1.5865 1.5467 1.5518 1.5442 1.5476 1.1155 1.5664 1.5459 1.1104 1.5551 1.5982 1.1134 1.5663 1.5238 1.1108 1.5538 1.1107 1.1084 1.5662 1.1039 1.1064 1.1064 1.1052 1.5315 1.5696 1.5185 1.1034 1.1042 1.5524 1.1062 1.1095 1.1052 1.1029 1.1027 1.5146 1.1094 1.1048 1.3698 1.5374 1.1041 1.1038 1.1031 1.3629 1.0984 1.4774 1.0973 1.1028 1.1092 1.483 1.0963 1.5085 1.1052 1.1015 1.0998 -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 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 A112 A113 A114 A115 A116 A117 A118 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 13 5 5 5 14 14 19 5 5 5 12 12 32 6 6 6 14 14 34 8 8 8 10 10 36 8 8 8 18 18 20 9 9 9 11 11 38 7 7 7 17 17 40 5 5 5 42 42 43 15 15 15 18 18 45 13 13 17 1 1 9 13 13 13 47 47 48 13 13 24 18 18 25 2 2 2 19 19 52 21 21 25 3 3 22 2 2 4 26 26 26 55 55 56 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 26 9 10 16 10 16 16 7 11 28 11 28 28 8 15 29 15 29 29 12 13 30 13 30 30 14 19 31 19 31 31 12 32 33 32 33 33 14 34 35 34 35 35 10 36 37 36 37 37 18 20 21 20 21 21 11 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 18 45 46 45 46 46 17 22 22 9 23 23 47 48 49 48 49 49 24 50 50 25 51 51 19 52 53 52 53 53 25 54 54 22 24 24 4 27 27 55 56 57 56 57 57 115.4632 98.8441 107.9013 113.1806 115.611 110.0829 110.7703 113.3597 104.0335 105.9089 119.4068 106.419 106.8425 108.4136 111.5186 108.6348 111.0279 109.3523 107.8471 111.891 112.1649 106.2552 113.4701 107.141 105.2895 103.9784 114.3217 106.3979 113.6336 110.0046 108.2216 111.2471 109.2756 111.3011 108.9908 108.6404 107.2789 103.9763 112.2698 110.6871 111.8298 110.9935 107.1499 112.9097 110.1472 109.7407 109.1617 108.0376 106.6287 107.5182 111.5022 109.9597 109.3355 112.1214 106.4533 106.409 109.5066 110.2385 111.808 111.6602 107.2327 111.6984 110.0467 109.3203 109.4175 109.1008 107.1434 110.5311 111.8469 112.0354 107.4188 106.7964 107.965 110.3221 108.5344 110.3699 110.4205 110.1535 106.9724 116.2495 122.3767 121.3121 123.4368 121.1825 115.3799 110.8641 109.9314 111.8731 107.7702 108.0303 108.2384 124.6434 115.9956 119.3001 123.3221 120.7758 115.8981 111.6926 106.1037 110.2666 111.0681 108.2723 109.4236 121.5431 121.92 116.5347 122.201 121.8237 115.9751 122.5952 110.1676 127.2372 108.7032 110.9653 109.9451 107.7125 108.8115 110.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 26 26 26 23 23 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 5 5 5 19 19 19 31 31 31 5 5 14 14 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 40 40 40 41 41 41 15 15 45 45 46 46 13 13 17 17 1 1 1 9 9 9 13 13 50 50 18 18 51 51 21 21 54 54 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 23 23 23 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 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 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 19 52 53 4 27 7 11 28 7 11 28 7 11 28 14 19 31 14 19 31 14 19 31 12 32 33 12 32 33 12 32 33 42 43 44 42 43 44 42 43 44 8 15 29 8 15 29 8 15 29 14 34 35 14 34 35 14 34 35 12 13 30 12 13 30 12 13 30 17 40 41 17 40 41 17 40 41 10 36 37 10 36 37 10 36 37 18 20 21 18 20 21 18 20 21 11 38 39 11 38 39 11 38 39 1 23 1 23 1 23 8 36 37 8 36 37 8 36 37 9 38 39 9 38 39 9 38 39 17 22 17 22 17 22 47 48 49 47 48 49 47 48 49 24 50 24 50 24 50 18 45 46 18 45 46 18 45 46 13 22 13 22 13 22 25 51 25 51 2 52 53 2 52 53 25 54 25 54 3 24 3 24 3 22 3 22 55 56 57 55 56 83.8012 -155.0326 -36.6355 8.8007 -171.2697 178.6013 47.3582 -65.0865 -60.7364 168.0205 55.5758 62.2 -69.0431 178.5122 -41.027 -165.4893 75.1239 -155.8335 79.7041 -39.6827 77.7267 -46.7357 -166.1224 56.3242 -64.0643 177.6354 165.8367 45.4481 -72.8521 -68.0726 171.5389 53.2387 -176.1535 -56.5143 64.8689 74.2964 -166.0644 -44.6811 -54.8201 64.8192 -173.7976 58.8284 -178.6386 -59.9122 -178.0348 -55.5018 63.2246 -57.1829 65.3502 -175.9235 -35.4739 -156.5385 83.776 -163.0652 75.8701 -43.8154 76.2955 -44.7692 -164.4547 -53.2174 177.9417 63.3988 -176.0482 55.1109 -59.432 65.0687 -63.7722 -178.3151 -175.8904 62.3689 -55.0458 -54.8703 -176.611 65.9742 64.9141 -56.8266 -174.2413 52.7346 -69.5835 173.3188 -179.115 58.5669 -58.5308 -63.3451 174.3368 57.2391 -52.9349 66.9015 -175.2622 179.0561 -61.1075 56.7288 62.1974 -177.9663 -60.1299 20.5639 -100.4452 141.8069 145.4686 24.4594 -93.2885 -93.0284 145.9625 28.2146 86.9797 -93.3507 -32.1724 147.4973 -154.6644 25.0053 -54.6033 68.2654 -176.1547 65.9532 -171.1782 -55.5982 -177.457 -54.5884 60.9915 8.7507 128.2728 -111.5786 130.1094 -110.3684 9.7801 -110.29 9.2321 129.3807 54.9235 -122.2537 -66.2811 116.5416 175.9019 -1.2754 66.3608 -174.585 -54.2995 -174.882 -55.8278 64.4577 -53.5668 65.4874 -174.227 121.1534 -61.7131 1.5944 178.7279 -117.9249 59.2086 54.0394 -67.0641 176.006 176.1424 55.0389 -61.891 -66.9328 171.9637 55.0338 -56.3762 120.8335 63.5966 -119.1937 -178.4704 -1.2608 0.375 179.6161 -176.6616 2.5794 -12.6469 -130.8855 108.9495 167.6753 49.4367 -70.7283 -0.9663 178.485 -178.0117 1.4395 -179.7406 0.3896 0.9843 -178.8856 -179.9753 -0.1049 0.5453 -179.5843 81.074 -37.2003 -159.9129 -99.0005 142.7252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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340.24369999999976 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169044 0.0803939 0.0724421 -9.99474 -9.97006 -9.96965 -9.94071 -9.92706 -9.92549 -9.91994 -9.91947 -9.91485 -9.90925 -9.90540 -9.90531 -9.90481 -9.90445 -9.90417 -9.90357 -9.90180 -9.90141 -9.89887 -9.89471 -9.89333 -9.88915 -1.04407 -0.98090 -0.95946 -0.95364 -0.81555 -0.79880 -0.74907 -0.73862 -0.73005 -0.71225 -0.70105 -0.68401 -0.67215 -0.66182 -0.64285 -0.62783 -0.60966 -0.57787 -0.56863 -0.55827 -0.54874 -0.52698 -0.51604 -0.50503 -0.49809 -0.48269 -0.47223 -0.46314 -0.45124 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0.34314 0.35247 0.35693 0.36014 0.36605 0.37020 0.37760 0.38320 0.38884 0.39090 0.39194 0.39527 0.40734 0.41635 0.41706 0.42568 0.43519 0.43824 0.44433 0.45374 0.45628 0.46390 0.46669 0.47673 0.47889 0.48677 0.49298 0.49701 0.50207 0.50566 0.50604 0.52191 0.52396 0.53252 0.53449 0.54440 0.54801 0.55397 0.56676 0.57436 0.57876 0.58115 0.59560 0.59957 0.60643 0.61809 0.62939 0.63092 0.63312 0.64067 0.65617 0.67054 0.68751 0.69290 0.70283 0.72291 0.73840 0.75921 0.77994 0.78688 0.79125 0.79893 0.80732 0.81538 0.82251 0.84192 0.85204 0.86014 0.86607 0.86886 0.87234 0.88605 0.90132 0.91511 0.92473 0.94579 0.95171 0.96036 0.96990 0.97386 0.98230 0.98676 0.99494 1.01133 1.02027 1.03227 1.04119 1.05382 1.06519 1.06709 1.07137 1.08416 1.09321 1.10034 1.10839 1.10902 1.12376 1.13172 1.14205 1.15608 1.16758 1.17153 1.18622 1.20586 1.20771 1.22572 1.22918 1.25038 1.26747 1.27092 1.28996 1.29808 1.31966 1.33919 1.34469 1.36918 1.39386 1.41520 1.44813 1.48172 1.51469 1.57360 1.61770 1.63281 1.64721 1.71784 1.72770 1.75364 22.35626 22.37562 22.44376 22.50931 22.53905 22.55188 22.58959 22.59621 22.60031 22.61640 22.61865 22.63172 22.64417 22.66786 22.68060 22.68320 22.70664 22.71648 22.72829 22.75024 22.76261 22.77336 22.78658 41.50762 41.51366 41.55911 41.57921 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 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0.12765 0.06209 0.02902 -0.64832 -0.13274 0.13203 -0.05380 0.15367 0.19246 0.14967 0.04059 -0.06359 0.10458 -0.02105 -0.30822 0.37276 -0.13179 0.05468 -0.01127 0.19005 -0.10645 -0.04250 0.36940 -0.04494 -0.14017 -0.11481 -0.12043 0.01695 -0.06978 -0.22022 -0.26640 0.06068 -0.88381 -0.48560 -0.99222 -0.21235 0.22943 0.31401 -0.37753 0.16336 0.02646 -0.45639 -0.39469 0.11363 -0.28895 -0.20136 0.23031 0.08057 0.18766 0.32139 0.06443 -0.13787 -0.18999 0.08943 -0.12267 0.02253 -0.27247 -1.31546 1.68823 0.01911 0.11380 -0.05671 -0.06885 0.03727 0.17077 0.23742 -0.15034 -0.14331 -0.03311 0.04611 -0.14670 -0.11965 0.19525 -0.00026 0.21431 -0.22893 -0.09372 0.38003 -0.11571 0.05720 -0.03948 0.00337 0.02072 0.02730 -0.00764 0.06447 0.01531 -0.01612 0.16780 -0.21486 -0.01250 0.01073 0.00613 0.11333 -0.01697 -0.06351 -0.00536 0.00241 -0.00397 -0.00440 0.03503 0.01041 -0.01928 -0.11194 0.06125 -0.01439 0.00827 0.00434 0.00073 0.00076 -0.00322 0.00010 -0.00410 0.00027 -0.00315 -0.00015 -0.00007 -0.01409 -0.03565 -0.00933 0.00006 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.9057 2.0637 -1.7454 3.9684 -209.6013 -166.3654 -160.9563 -17.2748 13.7617 12.4535 -30.6270 12.6090 18.0180 -17.2748 13.7617 12.4535 406.7517 8.6785 11.3796 -51.1374 85.3167 -96.2110 9.5054 7.8221 -15.1690 17.3416 -16959.4942 -2711.2161 -909.6326 -988.5877 439.8589 194.8765 38.7531 13.5046 -3.0563 -3330.9106 -2847.0789 -622.3459 423.2652 -50.4090 -1.6166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4917599 0.0753209 0.0706549 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= 308 308 312 312 313 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 20279 LenP2D= 62552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.55D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 308 309 310 312 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1193.12590497621 -1193.33160316298 -0.205698186764 -1193.50821157873 -0.176608415754 -1192.39870416740 1.109507411334 -1193.64266937285 -1.243965205453 -1193.72862917193 -0.085959799079 -1193.74161333656 -0.012984164628 -1193.74286764726 -0.001254310700 -1193.74304041339 -0.000172766136 -1193.74305198650 -0.000011573105 -1193.74348465992 -0.000432673419 -1193.74349518814 -0.000010528227 -1193.74349122763 0.000003960512 -1193.74349596168 -0.000004734052 -1193.74349612944 -0.000000167759 -1193.74349613586 -0.000000006420 -1193.74349613634 -0.000000000479 -1193.74349613658 -0.000000000243 -1193.74349613656 0.000000000028 -1193.74349614 19 1.189368204145e+03 -7.871692721933e+03 2.943332651515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 983040000 MDV= 982816547 LenX= 982816547 LenY= 982707206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14318204e+00 8.11939311e-01 -6.86681510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021856523 0.022239791 -0.026227848 0.016226874 0.011188487 -0.015855918 -0.060872923 -0.020534773 0.033366685 -0.023491885 -0.025770552 0.027996735 -0.005675293 -0.012461880 -0.003879546 -0.008677320 0.001966817 -0.006726510 -0.003715528 -0.003554971 0.006262848 0.009990803 0.002502910 -0.001147969 0.007780518 0.005470599 0.006654242 -0.001731581 0.000284439 -0.000888646 -0.005492648 0.006653174 0.001581317 -0.004395899 0.001037668 -0.001087255 -0.007738840 -0.006230641 0.005775062 0.001103753 0.012414265 0.006555391 0.006516576 0.001512138 -0.002450169 -0.001168200 0.002303376 0.003243700 -0.004741900 -0.001669591 0.000027298 0.016950924 0.012727759 -0.008359306 -0.004713467 -0.011135508 0.010482648 -0.000169596 0.001645217 -0.008631398 0.020388884 0.007051508 -0.008917790 -0.006950587 -0.017142445 0.003676226 -0.017844560 0.006597178 0.007803718 -0.010904886 0.003393835 0.005864301 0.037929599 0.016219815 -0.019813762 0.030687237 0.006195643 -0.020575623 0.004004487 -0.004502576 0.000559685 0.001067878 -0.006013865 0.005524435 0.001271653 0.001605849 -0.009041472 -0.003010062 0.000373239 0.006605193 -0.005301455 -0.007736375 0.003782369 0.000462897 -0.000170792 0.008344579 0.005105432 -0.005915673 -0.004121106 -0.003863983 0.004455088 0.002728584 -0.002383454 0.003076968 -0.005772657 -0.000016201 0.000864128 -0.007709357 -0.003433699 -0.006371540 0.001065581 0.006894477 -0.002809637 -0.003902110 0.002495466 0.001644333 0.005172681 0.003335478 0.006228738 -0.000334631 -0.000280010 -0.002069680 0.007070636 0.005142097 -0.002825927 -0.001203554 -0.006551896 -0.001798677 -0.001513405 0.003347567 0.004862894 0.000181141 0.002446478 0.003204462 -0.008298200 -0.006534055 0.000150999 0.002044084 0.003651223 -0.004431087 -0.001020918 -0.004678072 -0.001072256 0.000316626 0.002912896 0.006470548 -0.000413058 0.008485846 -0.001798424 -0.005170622 -0.005549714 0.004069948 0.002913185 -0.008262630 -0.008515505 0.004217208 -0.003935744 -0.004688936 0.009180243 -0.004534899 -0.006952141 0.002285930 0.003652244 0.006895661 -0.002957512 0.001582423 0.004647413 -0.006749596 0.001330753 -0.003781437 0.001487608 0.060872923 0.010394871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.76767189959 -1193.76763539567 0.000036503917 -1193.76829750836 -0.000662112687 -1193.76829947679 -0.000001968429 -1193.76828786623 0.000011610557 -1193.76830545650 -0.000017590265 -1193.76830604272 -0.000000586222 -1193.76830605376 -0.000000011040 -1193.76830605486 -0.000000001095 -1193.76830605515 -0.000000000292 -1193.76830605514 0.000000000005 -1193.76830606 11 1.187761633766e+03 -7.833409859909e+03 2.925255322488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 983040000 MDV= 982816547 LenX= 982816547 LenY= 982707206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.993146 2.265578 1.803070 2.155091 2.273036 2.238497 2.225472 2.241191 2.270088 2.227431 2.426374 2.344223 1.919121 2.194860 2.256635 2.207994 2.136534 2.368499 2.252267 2.258275 2.391648 2.511028 2.536937 2.332321 2.360865 2.499675 2.571304 2.491368 2.648569 2.822324 2.668683 2.747166 2.625387 2.743615 2.775946 2.860123 2.837269 2.856272 2.847692 3.024753 2.966491 2.778560 2.874320 2.981270 3.013010 2.956357 2.945311 2.964715 2.887695 2.783275 2.929311 2.870332 2.871040 2.689273 2.869300 2.861608 2.829116 2.748237 2.751989 2.758083 2.720966 2.751074 2.710433 2.683591 2.711543 2.791337 2.914100 2.781711 2.749137 2.715479 2.726748 2.738498 2.833704 2.807791 2.818704 2.911573 3.032089 2.904623 2.916774 2.919977 2.985897 3.233265 3.102196 3.152440 3.362432 4.339041 4.152101 5.014949 5.172211 5.095435 57.413197 57.405666 57.418652 57.416234 57.406489 57.396908 57.386286 57.410198 57.411706 57.389960 57.391839 57.402616 57.406471 57.402558 57.382179 57.396079 57.391184 57.389526 57.393431 57.394060 57.397660 57.404830 57.393363 105.847032 105.846414 105.842303 105.842460 1.187761633766D+03 PT36958S Mon Jan 8 12:45:13 2018 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13250 0.85914 0.97658 0.85830 1.22397 1.15865 1.00297 0.35553 0.31483 0.27444 1.13231 0.85933 0.95071 0.86810 1.06416 1.15652 1.23951 0.20746 0.30162 0.41416 1.13246 0.85921 0.97332 0.84280 1.06939 1.33720 0.98986 0.25498 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0.52001 0.21976 0.51880 0.26123 0.52171 0.27010 0.52089 0.25610 0.52089 0.23361 0.52183 0.24678 0.52097 0.25568 0.51466 0.21132 0.52010 0.26369 0.52046 0.24359 0.51820 0.25444 0.51497 0.25458 0.51859 0.24741 0.51456 0.22834 0.51704 0.25478 0.51792 0.24003 0.51482 0.25369 0.51192 0.23668 0.51683 0.25280 0.52175 0.23720 0.51632 0.20862 0.51417 0.22344 0.51193 0.23555 0.51592 0.22269 0.50715 0.24159 0.50724 0.24275 0.50821 0.24822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.156894 -0.193865 -0.221262 -0.226387 0.424728 -0.144227 -0.125528 -0.119409 -0.311910 -0.554244 -0.585212 -0.540565 0.135521 -0.481840 -0.497192 -0.847357 -0.667709 0.596195 0.100549 -0.808064 -0.163923 -0.686683 -0.381482 -0.435886 0.170482 0.262722 -0.756296 0.237336 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41.57344 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13255 0.85911 0.97775 0.87214 1.17816 1.18471 1.00087 0.34392 0.35743 0.28581 1.13242 0.85927 0.95347 0.89235 0.97423 1.22258 1.21730 0.14736 0.43633 0.40808 1.13256 0.85913 0.97693 0.86696 1.03433 1.33356 0.98793 0.27257 0.45356 0.33399 1.13254 0.85916 0.97676 0.85782 1.29567 1.02923 1.05143 0.44137 0.32863 0.26902 1.17442 0.81385 0.72171 0.52959 0.82763 0.87004 0.85417 -0.01645 -0.02703 -0.13134 1.17435 0.81389 0.71760 0.61638 0.86450 0.86064 0.88621 0.03793 0.04532 0.09069 1.17430 0.81391 0.71683 0.62175 0.86654 0.85609 0.89921 0.04232 0.03958 0.09717 1.17439 0.81396 0.71897 0.62183 0.82877 0.86267 0.89744 -0.01954 0.05518 0.15822 1.17433 0.81390 0.71912 0.65088 0.85959 0.88032 0.88655 0.02909 0.07094 0.16566 1.17430 0.81408 0.71931 0.66944 0.87250 0.87853 0.90603 0.14583 0.12520 0.22955 1.17428 0.81417 0.71973 0.65068 0.85228 0.88613 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1.17443 0.81397 0.75358 0.58322 0.87638 0.93247 0.79658 0.12549 0.16244 0.19506 1.17458 0.81392 0.79039 0.35422 0.82023 0.92757 0.74056 0.07194 -0.00898 0.13484 1.17472 0.81402 0.81629 0.21616 0.82288 0.75089 0.83953 0.05385 0.11486 0.08617 1.17416 0.81434 0.72766 0.71358 0.90237 0.93809 0.90835 0.17606 0.20876 0.19074 0.51599 0.26891 0.51764 0.25928 0.51349 0.25729 0.51491 0.25046 0.51328 0.28110 0.51535 0.27517 0.51643 0.26986 0.51584 0.24634 0.51650 0.25783 0.51686 0.26537 0.51113 0.22441 0.51547 0.26684 0.51595 0.25301 0.51317 0.26653 0.51086 0.25859 0.51479 0.26269 0.51138 0.23673 0.51140 0.26690 0.51398 0.24801 0.51176 0.26151 0.50931 0.24243 0.51308 0.26122 0.51666 0.24752 0.51111 0.22575 0.51120 0.22628 0.50022 0.23596 0.51048 0.23599 0.50051 0.23771 0.50453 0.24879 0.50503 0.25103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.192436 -0.243384 -0.251534 -0.241626 0.383413 -0.107516 -0.127708 -0.111900 -0.250384 -0.534780 -0.555741 -0.521119 0.127394 -0.475031 -0.482291 -0.822619 -0.649819 0.567251 0.158248 -0.782006 -0.172558 -0.642891 -0.436792 -0.413614 0.180752 0.310626 -0.754117 0.215093 0.223080 0.229221 0.234633 0.205620 0.209480 0.213706 0.237819 0.225670 0.217771 0.264458 0.217689 0.231047 0.220293 0.230555 0.222517 0.251889 0.221705 0.238008 0.226732 0.248259 0.225706 0.235825 0.263140 0.262527 0.263819 0.253528 0.261782 0.246672 0.243938 0.00000 8.82891042e-01 1.18557326e-01 -9.74456563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2441 0.3013 -2.4768 3.3558 -225.8142 -156.2873 -163.6117 -26.5727 9.0116 4.9534 -43.9098 25.6171 18.2927 -26.5727 9.0116 4.9534 340.0563 -31.2068 -2.2120 -6.7216 15.5294 -177.9650 -1.2539 -2.5886 -2.0435 -24.7192 -19115.4353 -2122.1338 -1006.0862 -1474.3940 -83.5550 -81.9817 -37.6143 -90.8689 -41.6502 -3096.1054 -3164.8203 -532.6867 189.1480 9.3282 -80.6642 0 -1193.7683061 8.003E-9 1.786E-5 -32.6458676,19.045691,13.6001766,-19.7561355,6.6999088,3.6827201 C01 [X(C23H30O4)] 0.882891 0.1185573 -0.9744566 @ 0.000007754 0.000003721 -0.000006041 -0.000109310 -0.000018551 0.000015894 -0.000002267 -0.000000171 0.000001364 -0.000017360 -0.000036841 -0.000046011 -0.000013856 -0.000021320 0.000018485 0.000010534 -0.000005309 -0.000005405 -0.000001099 -0.000000512 -0.000001458 -0.000020835 0.000004555 -0.000008029 -0.000007237 0.000029241 -0.000011835 0.000000921 0.000003971 -0.000005479 -0.000009887 0.000014889 0.000009056 0.000010948 -0.000002901 0.000000287 0.000016238 0.000000798 0.000004575 -0.000004198 -0.000016972 0.000005496 -0.000006577 0.000005239 0.000001275 0.000008850 -0.000006212 -0.000015547 0.000003873 -0.000004615 -0.000000211 -0.000000445 0.000004612 0.000004620 -0.000002105 -0.000006111 0.000030047 -0.000007134 -0.000001010 -0.000000385 -0.000000225 -0.000004824 0.000000036 -0.000005696 -0.000003854 0.000000834 0.000048227 -0.000034824 -0.000056789 -0.000010147 0.000001468 0.000005353 0.000010198 0.000000253 -0.000009357 0.000107476 0.000068201 0.000084735 -0.000027733 0.000011762 -0.000014306 -0.000002687 0.000005907 -0.000004453 0.000004052 -0.000002064 0.000002340 0.000001143 0.000003097 -0.000001103 0.000004433 -0.000007328 0.000001744 0.000002071 0.000002924 0.000000332 0.000000247 -0.000003909 -0.000001316 -0.000001992 0.000001737 0.000000556 -0.000002182 0.000000673 0.000005356 0.000002876 0.000000407 0.000004863 0.000003859 -0.000000580 0.000000131 0.000001896 0.000000765 -0.000002943 0.000001255 0.000007838 -0.000004882 -0.000001777 -0.000000065 -0.000002892 -0.000000339 -0.000000835 -0.000001137 -0.000002301 0.000002065 0.000000868 0.000001861 -0.000001779 -0.000002040 -0.000001132 -0.000005257 -0.000002312 0.000001642 0.000001520 -0.000004561 -0.000001522 0.000000241 -0.000001646 -0.000002398 0.000000213 -0.000002469 0.000001436 -0.000000833 -0.000001194 0.000002332 0.000000902 -0.000001414 -0.000000734 0.000000735 0.000000072 0.000000173 0.000000634 -0.000002406 -0.000000652 0.000006191 -0.000001371 0.000001727 0.000010137 0.000007877 -0.000000272 0.000000066 -0.000001210 0.000008986 -0.000007794 0.000003234 -0.000005373 -0.000004085 0.000007688 0.000004467 0.000003795 0.000003084 340.24369999999976 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227056 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30786.inp" -scrdir="/scratch/" chk=000227056-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 000227056 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000068 0.049987 0.011178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.665494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2526.6245609658 330 768 330 100 100 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 57 57 57 1.00e+00 60 F C23H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:27,20,16,17,15,11,14,24,12,21,10,22,23,26,18,25,7,6,8,9,19,13,5,4,3,1,2/CRV:8.3,10.3,12.3,14.3,15.3,16.3,21.3,24.1,25.1,26.1/rA:57O1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s8;s9s11;s7;s5;s15;s13s17;s1s9;s13;s13;s18;s2s19;s21;s3s22s24;s2s4;s26;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s20;s20;s21;s22;s23;s23;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4917598 0.0753209 0.0706549 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= 24753 NPrTT= 124908 LenC2= 20279 LenP2D= 62552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.55D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 302 302 303 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1193.17834174678 -1193.36126005910 -0.182918312323 -1193.46140964661 -0.100149587503 -1192.62881560454 0.832594042063 -1193.70331080273 -1.074495198188 -1193.74481887915 -0.041508076417 -1193.76313326937 -0.018314390219 -1193.76738231640 -0.004249047031 -1193.76761126527 -0.000228948877 -1193.76762294731 -0.000011682032 -1193.76825572143 -0.000632774123 -1193.76826538525 -0.000009663821 -1193.76826139373 0.000003991517 -1193.76826617910 -0.000004785368 -1193.76826633432 -0.000000155218 -1193.76826635426 -0.000000019942 -1193.76826635471 -0.000000000444 -1193.76826635498 -0.000000000276 -1193.76826635490 0.000000000077 -1193.76826635 19 1.187761814840e+03 -7.833410200794e+03 2.925255558634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 700000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 5.19D+02 1.40D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.02D+02 3.68D+00. 171 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 8.66D-01 5.02D-02. 171 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.82D-04 2.47D-03. 92 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 5.85D-08 1.25D-05. 6 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 6.71D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.82D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 784 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.704 -14.307 227.643 -29.803 1.130 197.744 543.368 -53.401 399.703 -104.333 18.035 410.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13422.800S Mon Jan 8 13:41:32 2018 -18.81133 -18.77056 -18.76499 -18.73662 -10.03502 -10.00077 -9.97516 -9.97079 -9.94475 -9.93476 -9.93197 -9.92671 -9.92579 -9.92395 -9.91641 -9.91349 -9.91319 -9.91264 -9.91155 -9.91023 -9.90938 -9.90914 -9.90793 -9.90703 -9.90256 -9.90165 -9.89157 -1.01454 -0.96654 -0.93553 -0.92641 -0.81062 -0.79263 -0.74515 -0.73516 -0.71718 -0.70785 -0.69720 -0.67857 -0.66987 -0.65724 -0.63869 -0.62485 -0.61088 -0.57874 -0.56737 -0.55430 -0.54820 -0.52478 -0.51271 -0.50453 -0.49169 -0.47677 -0.45861 -0.45499 -0.44803 -0.44586 -0.44066 -0.42742 -0.42479 -0.41576 -0.41443 -0.41182 -0.40564 -0.39857 -0.39109 -0.38523 -0.38318 -0.37774 -0.36933 -0.36625 -0.36192 -0.36078 -0.35949 -0.35295 -0.34926 -0.34479 -0.34212 -0.33645 -0.33501 -0.33191 -0.32654 -0.32180 -0.32078 -0.31742 -0.30657 -0.30439 -0.29899 -0.29715 -0.29128 -0.28346 -0.28187 -0.27220 -0.26603 -0.25995 -0.24437 -0.23387 -0.22952 -0.21374 -0.18810 -0.09601 -0.07947 -0.04830 -0.04345 0.04022 0.04914 0.05365 0.06093 0.06592 0.06815 0.07282 0.07996 0.08845 0.08939 0.09374 0.09940 0.10256 0.10856 0.11134 0.11652 0.11897 0.12160 0.12395 0.12628 0.12673 0.13282 0.13629 0.13816 0.14295 0.14378 0.14844 0.15128 0.15297 0.15706 0.15928 0.16560 0.16760 0.16974 0.17823 0.17965 0.18350 0.18538 0.18744 0.19198 0.19773 0.19964 0.20370 0.21433 0.21567 0.21715 0.21902 0.22274 0.22712 0.22976 0.23766 0.24070 0.24786 0.25084 0.25243 0.25583 0.26276 0.26814 0.27352 0.27887 0.28182 0.28795 0.29096 0.29781 0.30194 0.30659 0.31823 0.32244 0.32651 0.32982 0.33393 0.33851 0.35050 0.35316 0.35715 0.35861 0.36146 0.36922 0.37149 0.37677 0.38068 0.38885 0.39150 0.39420 0.39917 0.40482 0.41312 0.41833 0.42125 0.43294 0.43616 0.44263 0.44714 0.45448 0.46367 0.46761 0.46960 0.47771 0.48087 0.49140 0.49415 0.49829 0.50448 0.51465 0.52001 0.52290 0.53849 0.54034 0.54424 0.55145 0.55982 0.56570 0.57403 0.58580 0.59002 0.59520 0.60488 0.61513 0.61817 0.63183 0.64178 0.65946 0.66612 0.67612 0.69643 0.71092 0.71889 0.72195 0.75350 0.77114 0.77817 0.79791 0.80026 0.80311 0.81305 0.82035 0.83560 0.85430 0.86326 0.87041 0.87365 0.88734 0.89230 0.90779 0.91396 0.91748 0.93561 0.94604 0.95280 0.95630 0.96727 0.97758 0.98092 0.98896 1.01076 1.01607 1.02724 1.03294 1.03711 1.05570 1.06716 1.07207 1.07815 1.09100 1.09507 1.10420 1.11326 1.11495 1.12395 1.13604 1.14629 1.15087 1.15905 1.17664 1.17948 1.19062 1.20010 1.21991 1.24291 1.25133 1.26283 1.26533 1.28586 1.30405 1.32434 1.33680 1.35354 1.37084 1.38135 1.43654 1.45128 1.50304 1.54752 1.60708 1.63215 1.64063 1.70696 1.71617 1.74410 22.34710 22.36635 22.43424 22.50590 22.53799 22.54216 22.57941 22.59155 22.59697 22.60408 22.60808 22.62053 22.63616 22.66268 22.66660 22.67395 22.69325 22.69951 22.71349 22.73016 22.74978 22.76238 22.77039 41.49960 41.51848 41.54934 41.57343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.192486 -0.243375 -0.251523 -0.241628 0.383413 -0.107142 -0.127775 -0.112329 -0.250479 -0.534888 -0.555774 -0.520912 0.127412 -0.474958 -0.482181 -0.822738 -0.649907 0.567318 0.158346 -0.781986 -0.172411 -0.642821 -0.436792 -0.413595 0.180708 0.310610 -0.754099 0.215029 0.223016 0.229298 0.234669 0.205590 0.209472 0.213700 0.237841 0.225632 0.217726 0.264452 0.217688 0.231036 0.220270 0.230582 0.222531 0.251925 0.221697 0.238007 0.226726 0.248263 0.225671 0.235808 0.263093 0.262539 0.263835 0.253520 0.261774 0.246670 0.243931 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.192486 -0.243375 -0.251523 -0.241628 0.383413 0.107887 0.095241 0.116969 -0.015810 -0.119826 -0.104233 -0.077554 0.127412 0.007183 -0.030875 -0.117699 -0.190203 0.567318 0.158346 -0.081327 0.063397 -0.379728 0.089582 -0.160075 0.180708 0.310610 -0.001724 0.00000 -8.70962101e-01 3.39480313e-02 9.91323906e-01 3.44703933e+02 -1.43066884e+01 2.27643445e+02 -2.98030520e+01 1.13001354e+00 1.97744324e+02 -8.0997 -0.0010 -0.0006 -0.0002 2.3776 10.5467 20.7018 23.2622 33.1445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2690 22.9004 33.0266 38.7607 57.2831 66.8071 71.4547 76.6951 91.7809 119.3231 149.3782 154.3073 180.6501 190.8621 205.8060 223.3865 224.3477 236.1538 251.6842 264.0940 271.7111 279.8789 286.5932 299.6033 308.0068 318.4618 345.3622 359.6329 371.5040 404.4663 422.3384 435.5036 445.2144 448.8418 478.6999 488.4161 500.5407 529.0609 546.5186 550.8947 555.5564 595.4276 621.5773 638.7253 661.5215 676.7371 681.9838 694.5535 736.3828 749.7841 783.8105 804.2342 821.0355 821.9676 829.3851 843.0796 873.7112 896.7532 902.8419 908.4019 921.9092 925.1297 936.2093 939.4849 953.3080 964.4878 984.0534 994.7974 998.6704 1001.5035 1010.5669 1021.0516 1029.9076 1033.0307 1041.0537 1045.2749 1064.6368 1073.0604 1086.2357 1099.1825 1107.0080 1111.1507 1115.4794 1124.6989 1136.3522 1155.4011 1161.6220 1178.6846 1185.2419 1195.9482 1205.5099 1215.6233 1222.6108 1231.0825 1241.5575 1247.1029 1251.0980 1267.5394 1275.3245 1286.9233 1289.5951 1293.5750 1302.1254 1316.8270 1322.2075 1327.2821 1330.2986 1337.8192 1342.4039 1349.0722 1349.9032 1354.1456 1370.7605 1382.0884 1383.6704 1391.7739 1401.4293 1411.8218 1453.3708 1454.0402 1457.4378 1460.6573 1464.9825 1467.4855 1473.5310 1478.2701 1479.3554 1483.6003 1491.8339 1493.3108 1557.0204 1609.6970 1635.0192 1659.2193 1667.8468 2909.6443 2941.5149 2953.7800 2964.0907 2966.4276 2969.7712 2977.0717 2987.6004 2991.4807 2993.0616 2995.0821 2996.5682 3008.8360 3017.3544 3018.4553 3040.0446 3048.7128 3051.5336 3054.8894 3078.5127 3080.0315 3082.8802 3087.9120 3094.7411 3096.8612 3101.5122 3103.0183 3127.8524 3142.8138 3148.8094 4.8111 6.4808 4.4061 5.5406 3.4134 4.9642 1.1846 3.6845 3.8763 4.0378 2.0614 5.0831 4.3234 2.3882 2.4660 1.8711 1.8507 1.5623 3.5088 2.7040 2.0484 2.5358 2.6235 3.2583 3.2879 5.6078 4.3416 2.3689 3.1569 3.1754 3.6023 3.8963 2.9427 2.7035 4.1478 2.5793 3.8644 2.6376 2.9159 3.2731 3.2473 3.2959 4.5718 3.2644 3.6693 3.3242 3.2244 3.0372 3.6945 2.9731 4.6032 2.2265 1.5632 2.1483 1.6954 2.1214 2.7068 2.1808 2.9041 1.6501 2.0335 2.4033 1.8076 2.2994 2.0133 2.1701 2.4139 1.6270 2.1010 1.9582 2.6016 2.7211 2.0194 1.8709 1.8472 3.0105 2.5310 3.0840 1.9018 2.4476 1.9963 1.9414 1.7734 2.3264 1.6683 1.6840 2.3551 1.4639 1.9739 2.8664 1.5922 1.2123 1.2785 1.4303 1.5001 1.3377 1.3765 1.4676 1.3316 1.4078 2.1813 1.3456 1.3268 1.4085 1.3722 1.3180 1.3365 1.3980 1.4681 1.4425 1.5576 2.0647 1.4529 1.6196 1.2388 1.4846 1.1974 1.1007 1.0556 1.0543 1.0796 1.0857 1.0913 1.0774 1.0754 1.0741 1.0617 1.0598 1.0799 1.0631 8.5854 8.5100 8.5290 7.3082 9.4487 1.0815 1.0814 1.0615 1.0807 1.0708 1.0658 1.0726 1.0626 1.0453 1.0409 1.0586 1.0542 1.0376 1.0882 1.0690 1.0980 1.0989 1.1015 1.1005 1.0980 1.0978 1.1037 1.0996 1.0995 1.0984 1.0952 1.0863 1.0918 1.1021 1.0974 0.0012 0.0020 0.0028 0.0049 0.0066 0.0131 0.0036 0.0128 0.0192 0.0339 0.0271 0.0713 0.0831 0.0513 0.0615 0.0550 0.0549 0.0513 0.1310 0.1111 0.0891 0.1170 0.1270 0.1723 0.1838 0.3351 0.3051 0.1805 0.2567 0.3061 0.3786 0.4354 0.3437 0.3209 0.5600 0.3625 0.5704 0.4350 0.5131 0.5853 0.5905 0.6885 1.0407 0.7847 0.9461 0.8970 0.8836 0.8632 1.1804 0.9848 1.6662 0.8485 0.6209 0.8552 0.6871 0.8884 1.2174 1.0333 1.3947 0.8023 1.0183 1.2119 0.9335 1.1958 1.0780 1.1894 1.3772 0.9487 1.2346 1.1572 1.5654 1.6714 1.2620 1.1764 1.1796 1.9380 1.6902 2.0922 1.3221 1.7423 1.4414 1.4122 1.3001 1.7339 1.2693 1.3245 1.8723 1.1983 1.6337 2.4155 1.3633 1.0555 1.1260 1.2772 1.3624 1.2258 1.2695 1.3892 1.2761 1.3737 2.1373 1.3266 1.3254 1.4390 1.4134 1.3680 1.3935 1.4742 1.5587 1.5468 1.6723 2.2307 1.6085 1.8227 1.3974 1.6943 1.3856 1.2926 1.3137 1.3133 1.3511 1.3647 1.3799 1.3670 1.3757 1.3830 1.3690 1.3744 1.4160 1.3968 12.2631 12.9918 13.4336 11.8542 15.4859 5.3944 5.5127 5.4566 5.5945 5.5517 5.5381 5.6012 5.5884 5.5114 5.4941 5.5951 5.5771 5.5347 5.8375 5.7384 5.9786 6.0179 6.0435 6.0513 6.1308 6.1360 6.1802 6.1776 6.2043 6.2066 6.2071 6.1625 6.2937 6.4135 6.4104 0.2500 2.5113 2.2607 1.0937 0.9776 0.1813 0.9749 3.7524 2.5132 3.1599 0.0659 1.0343 2.3413 0.6961 0.0403 1.6915 1.5106 0.6153 1.5700 1.6479 1.6038 13.8300 3.1171 1.2268 1.4613 9.3494 4.8547 0.1604 0.2414 2.0737 3.4214 7.2345 3.6350 7.0587 5.6321 1.6898 5.6382 0.2768 1.3667 2.7793 1.6920 0.9870 3.6167 0.6327 0.8562 9.6974 6.1027 9.4888 5.8689 3.7935 31.2686 4.6480 11.9612 3.7676 7.5060 5.1761 0.9158 4.9591 44.7275 22.1417 7.0128 25.0477 2.1654 2.8382 4.1667 13.8751 1.5201 1.4732 6.8915 5.8512 120.6372 7.8143 2.6323 6.1054 12.7000 42.6159 1.8348 1.4164 13.2719 45.9642 27.3300 1.6994 5.6483 7.0925 8.0734 6.2231 8.1539 0.8437 61.0984 279.9196 13.4506 13.6174 2.0063 5.2482 13.8404 26.5532 0.9492 1.8790 3.1027 6.4321 19.8091 1.9564 0.8298 1.8727 22.0881 0.9092 1.3310 2.1582 21.5717 6.3302 22.2061 1.8683 18.2710 12.6207 61.1952 9.3845 34.5070 31.4100 21.2447 19.2526 2.3947 19.7995 7.6327 9.3637 13.3689 3.1830 6.8336 6.9556 9.5603 6.4006 186.2431 15.5627 84.4624 167.9580 174.3984 10.9897 5.5906 32.6554 22.2835 27.5761 8.3652 45.7298 29.9513 18.2583 8.2539 19.2348 41.9143 1.4751 63.2102 17.0051 39.8733 26.2047 48.9772 23.5495 31.2052 2.1051 35.7632 17.8943 28.5218 18.9367 8.3804 16.5930 10.5709 9.9586 14.6362 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.10 0.08 -0.10 -0.02 -0.02 -0.02 0.02 -0.08 0.12 0.15 -0.08 0.01 -0.05 0.06 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.02 -0.01 0.03 0.00 -0.09 0.06 0.03 -0.05 0.10 -0.03 -0.06 -0.01 0.04 -0.01 0.08 0.04 0.03 0.01 -0.03 -0.09 0.03 -0.03 -0.01 -0.04 0.03 -0.01 0.06 -0.01 0.03 -0.07 0.01 0.03 -0.04 0.00 -0.10 0.08 0.07 0.08 0.01 0.05 0.03 0.04 -0.01 0.03 -0.07 0.00 -0.10 0.07 0.03 0.03 0.01 0.00 0.03 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