Gaussian 09 GINC-KIMIK2034 CBGUSER 000178311 EM64L-G09RevD.01 13-Sep-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 292.2762999999998 0 1 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6620.inp" -scrdir="/scratch/" chk=000178311.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 000178311 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 28 16 16 16 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 1 1 1 1 1 1 27.9769284 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 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 17 18 19 7 8 42 14 43 6 7 9 15 8 10 23 11 24 12 16 13 25 26 14 27 28 12 29 30 31 32 14 33 34 35 36 37 38 39 40 41 20 21 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.6748 1.881 1.8843 1.8811 1.4262 1.4283 0.9713 1.4251 0.9726 1.5649 1.5577 1.5657 1.5524 1.5608 1.5474 1.1025 1.5285 1.1007 1.5398 1.5366 1.53 1.0978 1.0977 1.5337 1.0974 1.096 1.5246 1.0947 1.0795 1.0984 1.0979 1.5189 1.097 1.0985 1.0948 1.0964 1.0926 1.0922 1.0964 1.095 1.0948 1.5448 1.5451 1.5447 1.0941 1.0936 1.0932 1.0931 1.0939 1.0942 1.0967 1.0963 1.0969 1.0966 1.097 1.0966 1.0948 1.0958 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 17 17 18 1 8 14 6 6 6 7 7 9 5 5 5 8 8 10 2 2 2 5 5 11 3 3 3 6 6 12 5 5 5 13 13 25 6 6 6 14 14 27 7 7 7 12 12 29 8 8 8 11 11 31 9 9 9 14 14 33 4 4 4 10 10 13 5 5 5 36 36 37 8 8 8 39 39 40 1 1 1 20 20 21 1 1 1 44 44 45 1 1 1 47 47 48 17 17 17 50 50 51 17 17 17 53 53 54 17 17 17 56 56 57 1 1 1 1 1 1 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 18 19 19 7 42 43 7 9 15 9 15 15 8 10 23 10 23 23 5 11 24 11 24 24 6 12 16 12 16 16 13 25 26 25 26 26 14 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 10 13 35 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 22 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 111.2885 109.6069 111.2996 107.9842 108.56 107.9855 119.4695 108.6347 108.0121 108.8981 109.4475 112.6709 108.4157 109.6039 107.7161 114.3557 111.9005 105.6441 113.4529 104.9968 105.4908 110.4191 109.2072 108.748 113.1967 107.1883 107.9485 111.2105 107.2837 107.1943 110.4108 111.9928 108.5648 114.8457 110.6968 110.0282 107.01 108.7261 105.0341 113.9862 108.9204 110.9793 109.6419 107.7327 105.2113 111.497 112.4383 111.7311 111.2562 100.2835 108.9967 113.0273 109.4925 109.9521 108.9597 108.1968 107.0258 112.5286 109.8384 109.516 110.2966 109.4881 104.8908 109.6497 108.8401 106.4572 112.1909 110.0255 109.5056 111.1762 112.5083 112.6008 106.6968 106.2785 107.1832 110.627 111.6267 111.6227 105.7749 108.3059 108.6563 110.1804 110.1885 110.1598 108.7552 108.7639 108.7522 110.385 110.8311 111.1783 108.0476 107.7286 108.5556 112.7873 112.9265 109.497 111.2366 105.3727 104.381 110.7207 112.083 111.8858 106.9939 107.1709 107.7247 111.9886 111.8076 110.7757 107.6393 107.1506 107.2299 112.8049 112.3958 110.2366 107.9683 106.4177 106.6581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 19 2 2 2 18 18 18 19 19 19 2 2 2 17 17 17 19 19 19 2 2 2 17 17 17 18 18 18 1 1 1 42 42 42 43 43 43 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 9 9 9 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 6 6 6 16 16 16 3 3 3 6 6 6 12 12 12 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 21 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 2 2 2 3 3 3 4 4 4 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 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 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 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 7 7 7 8 8 8 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 7 7 20 21 22 20 21 22 20 21 22 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 5 11 24 6 12 16 10 13 35 8 10 23 8 10 23 8 10 23 2 11 24 2 11 24 2 11 24 13 25 26 13 25 26 13 25 26 36 37 38 36 37 38 36 37 38 3 12 16 3 12 16 3 12 16 14 27 28 14 27 28 14 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 39 40 41 39 40 41 39 40 41 14 33 34 14 33 34 14 33 34 4 13 35 4 13 35 4 13 35 8 31 32 8 31 32 8 31 32 4 10 35 4 10 35 4 10 35 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 179.3728 59.9952 -59.391 -60.3336 59.6745 179.6658 60.0061 -179.9858 -59.9945 176.8422 -63.1497 56.8416 -62.3442 57.3261 178.1604 176.267 -64.0628 56.7716 59.0589 178.7292 -60.4365 -32.6004 94.5758 -149.5862 90.2172 -142.6066 -26.7687 -152.9475 -25.7713 90.0666 -174.9182 59.9985 -57.573 69.8486 -169.3184 -52.8749 -63.2885 59.7761 177.7238 51.7303 -177.5138 -63.2142 170.0887 -59.1553 55.1443 -70.0947 60.6613 174.9608 -176.1745 -53.3921 65.5219 64.8201 -172.3975 -53.4835 -52.5055 70.2769 -170.8091 22.4915 -98.8108 145.5402 141.1499 19.8476 -95.8014 -100.3217 138.3759 22.7269 -174.4271 -54.82 66.4376 64.1482 -176.2447 -54.9871 -53.6149 65.9922 -172.7502 67.1726 -51.8041 -172.9121 -62.8205 178.2028 57.0948 -177.505 63.5184 -57.5896 36.6061 159.3877 -85.2403 167.8226 -69.3958 45.9762 -77.7879 44.9938 160.3657 179.6321 53.8855 -69.0512 56.1803 -69.5662 167.4971 -62.294 171.9595 49.0228 -68.8094 169.5257 52.2071 52.5277 -69.1372 173.5442 175.6539 53.989 -63.3296 -60.9577 56.5399 178.3642 176.8053 -65.697 56.1273 54.637 172.1346 -66.0411 34.9824 158.2727 -87.0369 158.2768 -78.4329 36.2575 -88.7609 34.5294 149.2198 142.7651 21.7025 -100.4711 20.3784 -100.6842 137.1422 -93.6139 145.3235 23.1499 -55.3461 66.6183 -177.3526 71.0511 -166.9846 -50.9555 -173.7631 -51.7988 64.2303 179.3388 -59.1336 63.3353 56.3046 177.8322 -59.6989 -58.6261 62.9014 -174.6297 178.3431 -62.2706 58.8635 57.4726 176.8589 -62.007 -60.8162 58.5701 179.7042 60.717 -60.1839 -179.7235 -178.4175 60.6816 -58.858 -60.1213 178.9778 59.4381 -63.213 59.1456 177.9852 175.9336 -61.7078 57.1319 57.643 -179.9985 -61.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 105680 LenC2= 19347 LenP2D= 59136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.10D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00132 0.00231 0.00236 0.00237 0.00265 0.00283 0.00304 0.00479 0.00498 0.00565 0.00707 0.00855 0.00987 0.01213 0.01357 0.01790 0.01939 0.02414 0.02521 0.02614 0.03462 0.03678 0.03826 0.04074 0.04215 0.04421 0.04658 0.04735 0.04768 0.04780 0.04807 0.04868 0.04896 0.05012 0.05045 0.05095 0.05223 0.05310 0.05334 0.05349 0.05356 0.05422 0.05528 0.05532 0.05534 0.05586 0.05602 0.05654 0.05684 0.05737 0.05820 0.05908 0.05953 0.05974 0.06015 0.06339 0.06615 0.06843 0.07019 0.07082 0.07864 0.08043 0.08124 0.08237 0.08343 0.08485 0.08746 0.08846 0.09482 0.10127 0.11627 0.12998 0.13395 0.13631 0.14417 0.14556 0.14659 0.15059 0.15437 0.15752 0.15860 0.15984 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16006 0.16007 0.16014 0.16026 0.16034 0.16043 0.16053 0.16093 0.16122 0.16260 0.16421 0.16557 0.16726 0.17816 0.18847 0.19155 0.19824 0.20417 0.20558 0.20907 0.21682 0.22700 0.25632 0.26225 0.26563 0.26963 0.27875 0.28085 0.28098 0.28126 0.28495 0.28914 0.28989 0.29063 0.29475 0.29755 0.30888 0.33074 0.33453 0.33660 0.33855 0.33892 0.33920 0.33925 0.33955 0.33978 0.33992 0.34023 0.34026 0.34047 0.34057 0.34062 0.34087 0.34097 0.34122 0.34145 0.34161 0.34213 0.34265 0.34269 0.34302 0.34308 0.34337 0.34361 0.34379 0.34394 0.34433 0.34472 0.34680 0.35043 0.35543 0.38523 0.40280 0.41680 0.42173 0.52737 0.53059 RFO step: Lambda=-4.24640440D-08. 1 2 3 0.00132949 0.00000116 0.00000000 0.00000098 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 3.31470 3.66263 3.61818 3.61282 2.76223 2.81617 1.87319 2.79459 1.87517 2.97087 2.95191 2.98101 2.93658 2.96883 2.94138 2.10477 2.91108 2.11376 2.92025 2.92338 2.93657 2.09225 2.08955 2.94206 2.09300 2.09443 2.91281 2.08544 2.09243 2.09600 2.08924 2.90465 2.08920 2.10021 2.08475 2.08595 2.08836 2.08210 2.08692 2.08925 2.09020 2.93572 2.93696 2.93668 2.08952 2.08829 2.09068 2.08782 2.08847 2.09018 2.09585 2.09237 2.08855 2.09175 2.08818 2.09601 2.09141 2.09302 2.09538 1.79777 1.91540 1.92748 1.95884 1.94258 1.91873 2.22691 1.89313 1.88772 1.88669 1.88912 1.97210 1.89164 1.91382 1.90872 2.01809 1.94111 1.84228 1.96504 1.81329 1.86846 1.89111 1.94832 1.90503 1.96338 1.87024 1.88354 1.96210 1.81437 1.88796 1.93312 1.94287 1.91882 1.99936 1.91402 1.88878 1.90042 1.90557 1.84982 1.98141 1.90780 1.93821 1.88048 1.89467 1.85626 1.92628 1.91675 1.91089 1.92002 1.91669 1.87245 1.96811 1.89053 1.88406 1.91914 1.92543 1.87367 1.93954 1.92509 1.92637 1.90841 1.89842 1.86427 1.94263 1.95941 1.78618 1.93138 1.93231 1.90708 1.89634 1.94480 1.95284 1.88497 1.90093 1.88240 1.91036 1.95070 1.94610 1.87968 1.89244 1.88243 1.91020 1.90533 1.92209 1.90447 1.90932 1.91231 1.94843 1.94446 1.92400 1.88745 1.87439 1.88241 1.93054 1.94350 1.93732 1.88190 1.88852 1.87985 1.91943 1.95094 1.94030 1.87565 1.88630 1.88885 1.95266 1.93799 1.91917 1.88532 1.87699 1.88947 1.95392 1.95678 1.91616 1.88691 1.87356 1.87283 2.72748 0.63828 -1.47976 -1.10928 0.97411 3.07431 0.94964 3.03303 -1.14995 3.10849 -1.09130 1.00890 -1.16065 0.95155 3.04079 3.13474 -1.03624 1.05300 0.96263 3.07484 -1.11911 -0.88729 1.20503 -2.98387 1.09834 -3.09252 -0.99823 -3.00335 -0.91103 1.18325 -2.70601 1.40575 -0.67493 1.06138 -3.13016 -1.09099 -1.15889 1.01705 3.05975 0.88478 -3.12888 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-0.00002 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00002 0.00008 -0.00001 -0.00001 0.00009 0.00000 0.00000 0.00010 0.00001 -0.00021 -0.00023 -0.00024 -0.00020 -0.00022 -0.00023 -0.00015 -0.00018 -0.00018 0.00012 0.00011 0.00009 0.00005 0.00004 0.00002 0.00009 0.00008 0.00006 -0.00017 -0.00010 -0.00013 -0.00013 -0.00006 -0.00009 -0.00016 -0.00009 -0.00012 0.00023 0.00022 0.00027 0.00019 0.00018 0.00023 0.00023 0.00022 0.00027 -0.00001 -0.00006 -0.00005 -0.00013 -0.00018 -0.00017 -0.00004 -0.00009 -0.00008 0.00010 0.00010 0.00011 0.00008 0.00008 0.00008 0.00016 0.00016 0.00017 0.00005 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00025 0.00022 0.00023 0.00027 0.00023 0.00025 0.00026 0.00023 0.00024 -0.00019 -0.00019 -0.00019 -0.00020 -0.00020 -0.00019 -0.00023 -0.00023 -0.00022 0.00002 0.00001 0.00000 0.00006 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00031 -0.00032 -0.00031 -0.00037 -0.00038 -0.00038 -0.00032 -0.00033 -0.00032 -0.00004 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00008 -0.00011 -0.00009 0.00013 0.00015 0.00015 0.00018 0.00021 0.00021 0.00018 0.00021 0.00021 -0.00039 -0.00003 0.00007 0.00010 -0.00028 0.00005 0.00000 0.00008 0.00000 -0.00005 0.00010 -0.00004 0.00007 -0.00004 0.00008 0.00001 0.00012 0.00003 0.00004 0.00001 0.00007 0.00001 0.00001 -0.00008 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00002 -0.00007 0.00013 0.00022 -0.00033 0.00044 -0.00002 -0.00002 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00014 0.00001 0.00006 -0.00012 -0.00003 -0.00006 0.00002 -0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00008 0.00005 0.00001 0.00002 0.00003 -0.00004 -0.00006 -0.00004 0.00000 0.00015 -0.00001 -0.00003 -0.00006 -0.00004 0.00003 0.00009 0.00000 -0.00012 -0.00003 0.00000 0.00004 0.00008 0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00007 0.00006 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00002 0.00005 0.00007 0.00000 -0.00003 -0.00025 0.00024 0.00004 0.00002 0.00001 -0.00006 0.00007 -0.00015 0.00008 0.00006 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00010 0.00001 0.00001 0.00008 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00055 0.00035 0.00082 0.00025 0.00028 0.00029 0.00035 0.00039 0.00039 0.00018 0.00021 0.00021 -0.00258 -0.00256 -0.00245 -0.00277 -0.00275 -0.00264 -0.00289 -0.00288 -0.00277 0.00219 0.00221 0.00213 0.00240 0.00242 0.00234 0.00248 0.00250 0.00241 0.00094 0.00099 0.00103 0.00053 0.00052 0.00049 0.00023 0.00026 0.00024 0.00002 0.00003 -0.00004 0.00004 0.00005 -0.00001 0.00007 0.00008 0.00001 -0.00013 -0.00010 -0.00026 -0.00017 -0.00014 -0.00030 -0.00020 -0.00017 -0.00033 -0.00001 -0.00003 -0.00006 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00052 -0.00064 -0.00056 -0.00047 -0.00060 -0.00051 -0.00050 -0.00062 -0.00054 0.00002 0.00006 0.00004 0.00001 0.00006 0.00004 0.00005 0.00009 0.00008 -0.00018 -0.00024 -0.00023 -0.00016 -0.00022 -0.00021 -0.00015 -0.00021 -0.00019 0.00028 0.00034 0.00041 0.00018 0.00024 0.00031 0.00032 0.00038 0.00045 0.00001 0.00003 0.00008 0.00001 0.00002 0.00007 0.00004 0.00006 0.00011 0.00003 0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00008 0.00004 0.00006 0.00012 0.00008 0.00010 0.00010 0.00006 0.00008 0.00034 0.00027 0.00028 0.00045 0.00038 0.00039 0.00041 0.00034 0.00035 -0.00014 -0.00021 -0.00013 -0.00024 -0.00031 -0.00023 -0.00017 -0.00023 -0.00016 -0.00024 -0.00022 -0.00021 -0.00015 -0.00013 -0.00012 -0.00026 -0.00025 -0.00023 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00006 0.00016 0.00012 0.00012 0.00007 0.00003 0.00004 0.00010 0.00006 0.00007 -0.00011 -0.00006 -0.00007 0.00000 0.00004 0.00004 -0.00007 -0.00003 -0.00003 3.31431 3.66260 3.61826 3.61292 2.76195 2.81622 1.87319 2.79467 1.87517 2.97083 2.95200 2.98097 2.93665 2.96879 2.94146 2.10478 2.91120 2.11380 2.92030 2.92338 2.93664 2.09226 2.08956 2.94198 2.09301 2.09443 2.91275 2.08545 2.09242 2.09600 2.08924 2.90463 2.08919 2.10021 2.08474 2.08597 2.08836 2.08210 2.08693 2.08926 2.09020 2.93572 2.93697 2.93665 2.08953 2.08829 2.09067 2.08784 2.08849 2.09018 2.09585 2.09239 2.08855 2.09175 2.08817 2.09601 2.09141 2.09302 2.09538 1.79788 1.91538 1.92741 1.95897 1.94279 1.91840 2.22735 1.89311 1.88770 1.88669 1.88915 1.97204 1.89165 1.91381 1.90874 2.01811 1.94110 1.84228 1.96505 1.81333 1.86841 1.89125 1.94833 1.90509 1.96326 1.87021 1.88348 1.96211 1.81432 1.88796 1.93313 1.94290 1.91881 1.99935 1.91405 1.88879 1.90041 1.90553 1.84983 1.98139 1.90772 1.93826 1.88049 1.89468 1.85629 1.92624 1.91669 1.91086 1.92002 1.91684 1.87244 1.96809 1.89047 1.88401 1.91917 1.92551 1.87368 1.93941 1.92506 1.92637 1.90845 1.89850 1.86430 1.94261 1.95948 1.78614 1.93137 1.93233 1.90706 1.89629 1.94480 1.95285 1.88489 1.90099 1.88246 1.91038 1.95071 1.94609 1.87968 1.89243 1.88242 1.91009 1.90535 1.92214 1.90454 1.90933 1.91228 1.94818 1.94469 1.92404 1.88747 1.87439 1.88235 1.93061 1.94336 1.93740 1.88196 1.88849 1.87982 1.91945 1.95094 1.94028 1.87565 1.88631 1.88883 1.95257 1.93801 1.91918 1.88540 1.87701 1.88945 1.95389 1.95682 1.91616 1.88694 1.87355 1.87281 2.72802 0.63862 -1.47894 -1.10903 0.97439 3.07460 0.95000 3.03342 -1.14956 3.10867 -1.09109 1.00911 -1.16323 0.94899 3.03834 3.13198 -1.03899 1.05036 0.95974 3.07196 -1.12188 -0.88510 1.20724 -2.98175 1.10075 -3.09009 -0.99590 -3.00087 -0.90853 1.18567 -2.70506 1.40674 -0.67390 1.06191 -3.12963 -1.09051 -1.15866 1.01731 3.05999 0.88480 -3.12885 -1.10849 2.93028 -1.08337 0.93699 -1.23639 1.03314 3.05351 -3.13327 -0.97081 1.09633 1.10605 -3.01468 -0.94754 -0.97647 1.18599 -3.03006 0.38631 -1.75634 2.51645 2.42860 0.28594 -1.72445 -1.76889 2.37164 0.36125 3.03947 -1.16913 0.94001 0.93365 3.00825 -1.16581 -1.13833 0.93627 3.04540 1.16462 -0.85660 -2.99718 -1.09331 -3.11454 1.02807 -3.10872 1.15324 -0.98733 0.69283 2.79264 -1.44783 2.98986 -1.19352 0.84920 -1.31136 0.78845 2.83116 -3.10304 1.06047 -0.99112 1.04969 -1.06998 -3.12157 -1.00963 -3.12931 1.10229 -1.22334 2.93179 0.90821 0.88785 -1.24021 3.01940 3.04236 0.91431 -1.10927 -1.05985 1.02100 3.12949 3.05933 -1.14300 0.96549 0.91054 2.99139 -1.18330 0.66446 2.78388 -1.44329 2.81447 -1.34929 0.70672 -1.45654 0.66288 2.71890 2.56943 0.37775 -1.73944 0.45428 -1.73740 2.42860 -1.54923 2.54227 0.42509 -0.99624 1.11554 -3.10425 1.12146 -3.04994 -0.98655 -3.10459 -0.99281 1.07058 3.02355 -1.07748 1.05457 0.89443 3.07659 -1.07455 -1.13555 1.04661 -3.10453 3.09061 -1.11064 1.00217 1.00669 3.08863 -1.08175 -1.08522 0.99672 3.10953 1.08560 -1.02235 -3.11308 -3.11073 1.06451 -1.02623 -1.02065 -3.12860 1.06385 -1.08023 1.04400 3.12395 3.10294 -1.05601 1.02394 1.01579 3.14003 -1.06321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000007 0.009053 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705595e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 17 18 19 7 8 42 14 43 6 7 9 15 8 10 23 11 24 12 16 13 25 26 14 27 28 12 29 30 31 32 14 33 34 35 36 37 38 39 40 41 20 21 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.7541 1.9382 1.9147 1.9118 1.4617 1.4903 0.9912 1.4788 0.9923 1.5721 1.5621 1.5775 1.554 1.571 1.5565 1.1138 1.5405 1.1186 1.5453 1.547 1.554 1.1072 1.1057 1.5569 1.1076 1.1083 1.5414 1.1036 1.1073 1.1092 1.1056 1.5371 1.1056 1.1114 1.1032 1.1038 1.1051 1.1018 1.1044 1.1056 1.1061 1.5535 1.5542 1.554 1.1057 1.1051 1.1063 1.1048 1.1052 1.1061 1.1091 1.1072 1.1052 1.1069 1.105 1.1092 1.1067 1.1076 1.1088 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 18 1 8 14 6 6 6 7 7 9 5 5 5 8 8 10 2 2 2 5 5 11 3 3 3 6 6 12 5 5 5 13 13 25 6 6 6 14 14 27 7 7 7 12 12 29 8 8 8 11 11 31 9 9 9 14 14 33 4 4 4 10 10 13 5 5 5 36 36 37 8 8 8 39 39 40 1 1 1 20 20 21 1 1 1 44 44 45 1 1 1 47 47 48 17 17 17 50 50 51 17 17 17 53 53 54 17 17 17 56 56 57 1 1 1 1 1 1 2 3 4 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 18 19 19 7 42 43 7 9 15 9 15 15 8 10 23 10 23 23 5 11 24 11 24 24 6 12 16 12 16 16 13 25 26 25 26 26 14 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 10 13 35 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 22 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 103.0048 109.7444 110.4365 112.2334 111.3014 109.9354 127.5927 108.4686 108.1582 108.0992 108.2386 112.9929 108.3828 109.6536 109.3614 115.6279 111.2175 105.5546 112.5888 103.8939 107.0548 108.3526 111.6306 109.1503 112.4935 107.1568 107.9188 112.4198 103.9555 108.1724 110.7595 111.3183 109.9401 114.5549 109.6651 108.219 108.8859 109.1811 105.9869 113.5265 109.3091 111.0512 107.7436 108.5563 106.3559 110.3674 109.8217 109.4862 110.0088 109.8182 107.2835 112.7646 108.3193 107.9486 109.9584 110.3189 107.3535 111.1272 110.2997 110.3729 109.3436 108.7714 106.8147 111.3046 112.2659 102.3407 110.6598 110.7132 109.2678 108.6521 111.4288 111.8897 108.0007 108.9152 107.8536 109.4558 111.7669 111.5032 107.6975 108.4288 107.8555 109.4464 109.1673 110.1276 109.1182 109.3961 109.5671 111.6368 111.4091 110.2368 108.1428 107.3946 107.8539 110.6118 111.3546 111.0001 107.825 108.204 107.7077 109.975 111.7807 111.1709 107.4667 108.0771 108.2231 111.8794 111.0388 109.9602 108.0209 107.5438 108.2587 111.9516 112.1155 109.7876 108.1118 107.3472 107.3055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 19 2 2 2 18 18 18 19 19 19 2 2 2 17 17 17 19 19 19 2 2 2 17 17 17 18 18 18 1 1 1 42 42 42 43 43 43 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 9 9 9 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 6 6 6 16 16 16 3 3 3 6 6 6 12 12 12 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 1 21 21 21 22 22 22 1 1 1 20 20 20 22 22 22 1 1 1 20 20 20 21 21 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 2 2 2 3 3 3 4 4 4 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 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 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 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 7 7 7 8 8 8 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 7 7 20 21 22 20 21 22 20 21 22 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 5 11 24 6 12 16 10 13 35 8 10 23 8 10 23 8 10 23 2 11 24 2 11 24 2 11 24 13 25 26 13 25 26 13 25 26 36 37 38 36 37 38 36 37 38 3 12 16 3 12 16 3 12 16 14 27 28 14 27 28 14 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 39 40 41 39 40 41 39 40 41 14 33 34 14 33 34 14 33 34 4 13 35 4 13 35 4 13 35 8 31 32 8 31 32 8 31 32 4 10 35 4 10 35 4 10 35 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 156.2729 36.5705 -84.7841 -63.5573 55.8122 176.145 54.4105 173.7801 -65.8872 178.1035 -62.527 57.8058 -66.5005 54.52 174.2243 179.6076 -59.3719 60.3323 55.1547 176.1752 -64.1205 -50.8383 69.0431 -170.9633 62.9305 -177.1881 -57.1945 -172.0796 -52.1982 67.7954 -155.0429 80.5434 -38.6705 60.8129 -179.3447 -62.5093 -66.3992 58.2729 175.311 50.6943 -179.2716 -63.5094 167.8901 -62.0758 53.6864 -70.8437 59.1904 174.9527 -179.5157 -55.6174 62.8298 63.3816 -172.7202 -54.2729 -55.9359 67.9623 -173.5904 22.1349 -100.6294 144.1857 139.148 16.3838 -98.8011 -101.3508 135.8849 20.7001 174.1784 -66.9491 53.8905 53.5216 172.394 -66.7664 -65.1928 53.6796 174.5192 66.7271 -49.083 -171.728 -62.6429 -178.4531 58.9019 -178.1194 66.0704 -56.5745 39.7066 160.0206 -82.9414 171.3154 -68.3706 48.6674 -75.1271 45.1869 162.2249 -177.8069 60.7409 -56.8104 60.133 -61.3192 -178.8705 -57.8655 -179.3177 63.1309 -70.0929 167.9777 52.0325 50.8693 -71.0601 172.9947 174.3119 52.3825 -63.5627 -60.7265 58.4963 179.3049 175.2872 -65.49 55.3186 52.172 171.3948 -67.7966 38.066 159.5025 -82.6978 161.2503 -77.3132 40.4865 -83.4594 37.9771 155.7768 147.1978 21.6278 -99.6786 26.0022 -99.5678 139.1258 -88.788 145.642 24.3356 -57.072 63.9278 -177.8528 64.2691 -174.7311 -56.5117 -177.8703 -56.8706 61.3488 173.2501 -61.7226 60.434 51.2559 176.2832 -61.5601 -65.0472 59.9801 -177.8632 177.0811 -63.6338 57.4229 57.6813 176.9663 -61.9769 -62.1754 57.1096 178.1664 62.1911 -58.583 -178.3737 -178.2362 60.9898 -58.8009 -58.4851 -179.2591 60.9502 -61.8867 59.8204 178.993 177.7854 -60.5076 58.665 58.2047 179.9118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2762999999998 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4510097 0.1486224 0.1278202 -9.93959 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1.17032 1.17779 1.18289 1.19007 1.19550 1.20098 1.21050 1.22149 1.23414 1.25919 1.26273 1.27373 1.27634 1.28329 1.29568 1.29690 1.30772 1.32252 1.33106 1.37959 1.41613 1.44710 1.46279 1.52042 1.54588 1.64653 1.76088 1.81576 1.86699 5.06360 5.07648 5.23439 5.72875 22.44384 22.55109 22.57160 22.59409 22.61357 22.62543 22.62716 22.64972 22.65595 22.66288 22.67000 22.68753 22.69153 22.69726 22.71265 22.73721 22.75529 22.79382 41.55329 41.57014 41.62320 143.11184 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 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-0.09510 0.25444 0.18365 0.39676 0.26945 -0.14960 0.22560 -0.28312 -0.15112 -0.07385 0.38479 0.25695 0.10423 0.11876 -0.00400 0.48181 -0.34047 1.02196 0.05199 0.26181 -0.05348 0.08131 -0.06328 -0.04091 -0.03403 0.26708 0.19449 0.01898 -0.00370 -0.00835 -0.18356 0.35619 0.38334 0.59175 0.03710 0.35193 0.57699 -0.35521 -0.13293 0.73436 0.13667 -0.06013 0.78455 0.46565 0.06499 0.18138 -0.31592 -0.36901 -0.88949 0.77083 0.13514 0.62243 0.69563 0.05319 0.25856 1.07472 0.59721 0.56837 1.38252 0.39644 0.17636 -0.36315 -0.67695 0.74945 0.15896 -0.01508 0.72288 0.16327 -0.01201 -0.27705 -0.48147 -0.25217 -0.30241 -0.27704 -0.02927 -0.69208 -0.11028 0.22661 0.15733 0.56918 -0.13199 0.18918 0.08719 -0.10443 -0.12956 0.11512 -0.14953 -0.03862 -0.03158 0.03262 -0.04115 0.05932 -0.09001 0.33314 -0.16694 -0.01853 -0.01428 0.00112 -0.00371 -0.00601 0.01836 0.08380 -0.12490 -0.09058 -0.05158 0.02939 0.00481 0.05083 -0.01551 0.00062 -0.01106 -0.01139 -0.00188 -0.00196 -0.00036 -0.00040 -0.03651 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.4783 1.7062 -2.5459 3.1019 -146.4922 -152.8303 -143.6932 8.7541 -4.8909 -0.8777 1.1797 -5.1584 3.9787 8.7541 -4.8909 -0.8777 47.0969 2.2698 14.7826 -2.3751 57.0686 -14.6932 52.3330 -11.6260 -6.0750 11.3432 -8880.0237 -2541.9856 -1038.5122 335.8385 -145.4493 93.5170 -2.7947 -25.1833 16.7454 -2042.9138 -1531.3496 -573.3816 81.3832 -40.9403 -32.4947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2762999999998 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4099503 0.1530116 0.1278450 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= 287 287 287 288 288 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 105680 LenC2= 19330 LenP2D= 58933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1220.55491645663 -1220.75811762932 -0.203201172691 -1221.25081550713 -0.492697877810 -1221.26475236906 -0.013936861927 -1221.27357133971 -0.008818970654 -1221.27398061962 -0.000409279904 -1221.27400696686 -0.000026347242 -1221.27401117937 -0.000004212516 -1221.27384619031 0.000164989061 -1221.27385177295 -0.000005582635 -1221.27385168762 0.000000085331 -1221.27385182753 -0.000000139917 -1221.27385182906 -0.000000001532 -1221.27385182935 -0.000000000282 -1221.27385182946 -0.000000000112 -1221.27385182945 0.000000000012 -1221.27385183 16 1.216836561740e+03 -7.418207315162e+03 2.701233904922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 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. -1.88180859e-01 6.71264792e-01 -1.00164685e+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 14 8 8 8 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 1 1 1 1 1 1 -0.033229873 0.014760353 -0.017446111 0.010664287 -0.026694568 0.018682317 -0.017825375 0.012514075 0.025411325 0.028390018 -0.020495509 0.013721610 -0.005631736 -0.004759867 0.009173484 -0.002872835 -0.002746295 -0.003797354 0.018146532 0.008639999 0.006913760 0.004155595 0.001275298 -0.025407123 -0.004022612 -0.000557265 -0.003213335 -0.007757283 0.011104927 0.004422900 0.019401382 0.007165275 -0.008793030 0.008493019 -0.004611346 0.010464074 -0.006867359 -0.000717594 -0.001347785 -0.012876346 0.004124107 -0.003445359 -0.004847936 0.003894069 0.001560606 0.002206774 -0.000426613 -0.003594810 -0.007233315 -0.011671513 0.011562084 0.004785462 -0.000182890 -0.001926233 -0.015230658 0.007683680 0.003808171 0.001749416 -0.001081846 -0.000119990 0.002079507 0.000256138 0.000898919 0.000007743 -0.000553258 -0.000990747 -0.002029763 0.000455473 -0.007877917 0.002861175 -0.000401140 -0.011087651 -0.006171042 0.002249195 -0.004232780 -0.002811513 0.000272746 0.005235349 0.004390558 -0.000746865 -0.004951594 0.001525545 0.003377866 0.008015655 0.000270425 -0.002151761 0.004923708 -0.016101063 -0.000548330 -0.001322531 0.002987839 -0.001278621 -0.006171721 0.004182527 0.005095488 0.001799801 0.001931138 -0.005727083 0.002451430 0.004694036 0.004875790 -0.007176459 0.001585290 -0.004197969 0.004403014 -0.005030684 -0.003995046 -0.003262945 0.007897673 -0.003059815 0.001357523 0.002042117 0.006993061 0.001191439 -0.003587646 0.005375422 0.000683752 0.007236114 -0.004728230 0.001339226 0.001992824 -0.001074498 -0.006750175 0.013819281 -0.004483021 0.008495395 0.004743836 0.003098216 -0.015329697 0.004895550 0.003653265 -0.005903555 0.000694090 -0.006774006 -0.003255584 -0.006163378 0.002175306 -0.002762568 0.004678550 0.003122095 0.002359581 0.004859560 0.004339199 -0.002560339 -0.010511598 -0.000322209 0.001095581 -0.006478497 -0.002921522 0.003844728 -0.000281814 -0.000474673 -0.006774239 0.005807609 -0.001329701 0.001859379 -0.000416164 0.006625570 0.001595477 0.005542890 -0.001880183 0.001597430 -0.006552703 -0.004187535 0.002315084 -0.000029825 0.007144719 0.001602307 0.000005459 -0.000418982 -0.007054300 -0.004162803 -0.005071574 0.003770820 0.033229873 0.008039605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.31024729588 -1221.31025430549 -0.000007009612 -1221.31025377594 0.000000529546 -1221.31025445809 -0.000000682146 -1221.31025446029 -0.000000002204 -1221.31025446083 -0.000000000535 -1221.31025446098 -0.000000000147 -1221.31025446094 0.000000000034 -1221.31025446 8 1.215343905273e+03 -7.362043815763e+03 2.674111294816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 939524096 MDV= 939338771 LenX= 939338771 LenY= 939248330 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 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 -65.458763 -18.752457 -18.751707 -18.732215 -9.957214 -9.944664 -9.940866 -9.904951 -9.904888 -9.897486 -9.895911 -9.891415 -9.891330 -9.887557 -9.885791 -9.882648 -9.882289 -9.876505 -9.875641 -9.874605 -9.870348 -9.860442 -5.077300 -3.490132 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74955 1.22053 0.89704 1.08273 0.81839 0.20263 1.97278 1.97597 1.97575 0.01161 0.00975 0.00989 0.40157 0.45286 0.44911 0.02141 0.11614 0.11526 1.13213 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-0.06796 -0.00914 -0.01464 0.04810 0.01722 -0.06679 -0.29526 0.25555 -0.12987 -0.03914 -0.00232 0.01710 -0.10373 -0.03094 0.13492 -0.14720 -0.31169 -0.18917 -0.52119 0.00803 -0.22536 0.06936 -0.35578 -0.16685 -0.09181 -0.47667 -0.30201 0.09726 0.17926 0.05792 -0.19570 0.95683 0.15140 -0.31503 0.40167 -0.13080 0.10142 -0.24175 -0.38388 0.03098 -0.21020 -0.12600 0.28977 -0.08664 -0.06114 -0.43993 -0.36296 -0.52325 -0.21439 -0.64092 0.46683 -0.11253 0.23597 0.29102 1.11929 -0.19583 0.15721 0.01770 0.16521 -0.17556 0.46721 -0.01326 -0.02523 -0.02620 -0.32287 -0.14066 0.02479 0.13669 -0.13455 0.06386 0.27340 0.21766 -0.06820 -0.03151 0.15859 0.52649 -0.07327 0.21470 0.29326 -0.07342 -0.28569 -0.13234 -0.06326 0.12142 -0.02368 -0.22500 0.69745 0.48578 -0.26202 0.34496 -0.00136 -0.04436 -0.14088 -0.01725 -0.04293 0.08105 0.08557 -0.01502 -0.15980 0.24375 -0.09893 0.51568 0.34567 -0.25333 -0.28044 -0.30974 0.10089 0.48163 -0.07654 0.23248 -0.70065 -0.40860 -0.29475 -0.19888 -0.56180 0.06004 -0.01433 0.15360 -0.05003 -0.00336 0.27204 0.01807 0.12296 0.06120 -0.02891 -0.33201 0.36318 -0.03369 -0.24999 0.26163 -0.36165 0.04567 -0.29748 -0.16003 0.40904 -1.22742 0.09879 0.04403 -0.02643 -0.25318 -0.11942 0.05659 0.30460 -0.01082 0.53694 -0.62784 0.02976 -0.82329 0.79619 0.58539 0.51511 0.02950 0.87946 1.10400 0.92603 -0.14458 0.76069 -0.37098 0.31097 -0.32257 0.40696 0.31844 0.41315 -0.56374 0.24220 0.21834 -0.22553 0.17808 -0.59922 -0.10813 0.05373 -0.58793 0.11561 0.26902 0.11234 -0.15387 -0.22956 -0.03128 0.02954 -0.10315 -0.08971 -0.03807 -0.03322 -0.01010 -0.06530 -0.01669 -0.08983 0.09996 -0.09096 -0.27545 -0.19445 -0.01136 -0.04043 -0.00219 -0.00740 0.06800 0.05660 0.01411 -0.05593 -0.01123 -0.13219 -0.00567 -0.01255 0.01848 -0.00949 0.00150 0.00442 -0.00449 -0.00153 -0.00019 -0.00064 0.00461 -0.04174 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74957 1.22050 0.89744 1.08292 0.81892 0.26148 1.96950 1.97627 1.97448 0.01326 0.00951 0.01055 0.36591 0.46031 0.43537 0.06724 0.14191 0.10842 1.13222 0.85965 0.91124 0.97503 0.98522 1.25494 1.21240 0.30678 0.51779 0.48546 1.13237 0.85941 0.94344 0.93588 1.17385 1.23995 1.01819 0.38454 0.46890 0.30172 1.13238 0.85941 0.94765 0.91849 1.12137 1.23724 1.07057 0.38722 0.47966 0.28941 1.17439 0.81381 0.71904 0.55700 0.84797 0.85121 0.86203 -0.06538 -0.04012 -0.14568 1.17435 0.81393 0.71474 0.64305 0.85788 0.85415 0.89627 0.01290 -0.00523 0.16236 1.17449 0.81391 0.73794 0.59869 0.73921 0.88805 0.89690 -0.00015 0.07989 0.12115 1.17453 0.81382 0.73809 0.52433 0.89852 0.88182 0.69996 0.00652 0.03295 -0.06350 1.17431 0.81412 0.72056 0.66713 0.87413 0.86149 0.91610 0.12754 0.11191 0.24226 1.17429 0.81408 0.72110 0.64929 0.88764 0.86245 0.91068 0.18929 0.12068 0.20548 1.17426 0.81409 0.72215 0.65188 0.87700 0.86782 0.92906 0.10594 0.10837 0.21429 1.17428 0.81411 0.72273 0.64684 0.85869 0.90562 0.90257 0.07307 0.18966 0.18801 1.17429 0.81414 0.72393 0.62986 0.86365 0.91416 0.88385 0.10690 0.20316 0.14796 1.17447 0.81402 0.74083 0.54211 0.76606 0.82906 0.93489 0.01552 0.07209 0.19055 1.17422 0.81418 0.71880 0.75013 0.93079 0.93292 0.85398 0.25051 0.27170 0.15924 1.17424 0.81422 0.72382 0.71893 0.88578 0.92393 0.90473 0.17869 0.23990 0.22561 1.17436 0.81420 0.69717 0.65790 0.85489 0.87507 0.85154 0.06009 0.11680 0.05057 1.17416 0.81440 0.70037 0.84389 0.90354 0.90788 0.94201 0.24996 0.23650 0.29867 1.17416 0.81439 0.70143 0.84209 0.90887 0.93174 0.91324 0.23736 0.28430 0.24463 1.17428 0.81423 0.72185 0.71543 0.92109 0.86175 0.91026 0.22659 0.14851 0.21444 1.17428 0.81426 0.72278 0.70574 0.92798 0.91345 0.85151 0.23755 0.22248 0.12629 1.17429 0.81426 0.72251 0.70569 0.86327 0.91689 0.91075 0.14107 0.23678 0.21923 0.51530 0.30401 0.51834 0.30642 0.51618 0.26731 0.51479 0.26882 0.51365 0.26595 0.51618 0.29228 0.51112 0.24155 0.51544 0.29371 0.51302 0.29657 0.51183 0.26067 0.51251 0.25921 0.51422 0.31073 0.52137 0.24027 0.50817 0.24184 0.51488 0.28211 0.50968 0.23319 0.50890 0.25575 0.51218 0.26638 0.51032 0.27931 0.49042 0.18529 0.49122 0.19292 0.50285 0.25863 0.50280 0.25285 0.50200 0.25568 0.50206 0.24877 0.50353 0.26332 0.50262 0.26158 0.50950 0.28310 0.51188 0.28074 0.51102 0.24091 0.51172 0.27939 0.50908 0.24794 0.50955 0.28587 0.51149 0.27246 0.51138 0.27844 0.50908 0.27557 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 58 Si O O O 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 H H H H H H 1.436436 -0.640746 -0.458247 -0.443398 0.425716 -0.124404 -0.050081 0.292956 -0.509549 -0.534976 -0.464855 -0.475578 -0.461897 -0.079599 -0.856465 -0.789847 -0.152582 -1.071371 -1.052210 -0.708435 -0.696307 -0.704739 0.180686 0.175233 0.216511 0.216385 0.220396 0.191545 0.247333 0.190852 0.190411 0.227503 0.228288 0.175053 0.238352 0.249990 0.203017 0.257129 0.235348 0.221447 0.210363 0.324291 0.315857 0.238529 0.244353 0.242320 0.249168 0.233148 0.235792 0.207402 0.207383 0.248070 0.208891 0.242976 0.204580 0.216050 0.210181 0.215344 0.00000 -2.42204019e-01 4.03758082e-01 -1.24045881e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6156 1.0263 -3.1529 3.3724 -143.2929 -156.2507 -144.2259 6.1658 -5.1297 -0.4842 4.6303 -8.3275 3.6973 6.1658 -5.1297 -0.4842 85.0109 -10.7742 13.8841 -8.5288 33.7428 -24.8605 49.3311 -17.4079 -16.7418 15.7738 -8432.4728 -2862.8664 -1076.3684 119.5665 -166.5279 44.4058 60.3947 -55.6551 77.6388 -2043.6997 -1514.9625 -627.3055 112.5040 -108.2459 -52.3529 0 -1221.3102545 2.263E-9 1.542E-5 3.4424776,-6.1913224,2.7488448,4.5841334,-3.8137867,-0.3599879 C01 [X(C18H36O3Si1)] -0.242204 0.4037581 -1.2404588 @ 0.000006342 -0.000040588 0.000030571 0.000045572 0.000042494 -0.000042368 -0.000012619 0.000011522 0.000037950 0.000011175 -0.000000659 -0.000007148 0.000044678 -0.000004445 -0.000024810 -0.000019969 0.000026768 0.000014063 -0.000118178 -0.000031660 0.000036246 -0.000001714 -0.000025688 -0.000048370 -0.000002320 0.000016022 0.000003451 0.000013253 -0.000000420 0.000001174 0.000022632 0.000015739 -0.000006998 -0.000013847 0.000003164 0.000010680 0.000016257 -0.000002470 -0.000008706 -0.000010309 0.000011818 -0.000007090 0.000004571 0.000013143 0.000017789 -0.000008761 0.000010891 0.000000592 0.000005035 0.000008177 -0.000000597 -0.000012597 -0.000013111 -0.000002767 0.000000174 -0.000005317 -0.000000178 0.000009737 -0.000002243 0.000002949 0.000000087 -0.000000784 0.000014549 0.000003240 -0.000010268 -0.000001694 -0.000000372 0.000002017 -0.000006674 0.000003627 0.000001586 -0.000007941 -0.000001489 -0.000003300 0.000001802 0.000007027 -0.000004622 0.000001379 -0.000001113 0.000008745 -0.000004902 -0.000002948 0.000009024 -0.000003885 -0.000006775 -0.000001328 0.000001178 -0.000005719 0.000001869 0.000000965 -0.000003772 0.000001697 -0.000003086 -0.000005474 0.000004052 -0.000001772 0.000002891 0.000004082 -0.000004259 0.000000977 0.000003692 -0.000002812 0.000006910 0.000006879 -0.000001303 0.000002538 -0.000003094 -0.000002563 0.000005488 -0.000000976 -0.000001799 0.000004310 0.000002143 -0.000000542 -0.000006264 0.000009786 -0.000003570 -0.000000159 0.000009634 -0.000005517 -0.000003722 0.000008270 -0.000004191 0.000003909 0.000011897 -0.000008572 0.000006779 0.000012962 -0.000001247 -0.000013152 0.000009388 0.000007310 0.000010293 0.000004225 -0.000006653 -0.000001059 -0.000018815 0.000002936 0.000001754 -0.000006069 0.000008916 -0.000004434 -0.000007917 -0.000005734 -0.000003211 0.000001985 0.000010434 0.000005313 -0.000008633 0.000002712 0.000004059 -0.000008523 0.000000067 0.000003138 -0.000004587 0.000000669 -0.000005697 -0.000009685 -0.000004300 0.000004225 -0.000011850 0.000000880 0.000007192 -0.000010717 0.000005313 0.000001320 -0.000011826 0.000008107 -0.000001696 -0.000012363 0.000004613 0.000002866 -0.000011715 0.000004754 292.2762999999998 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000178311 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H36O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2762999999998 0 1 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20187.inp" -scrdir="/scratch/" chk=000178311-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178311 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 28 16 16 16 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 1 1 1 1 1 1 27.9769284 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 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 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 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 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 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| 0.000237 0.000063 0.127482 0.022697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.961258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2251.2783841832 300 684 300 91 91 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 58 58 58 1.00e+00 60 F C18H36O3Si 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 0 292.2762999999998 AuxInfo=1/0/N:20,21,22,15,16,18,19,13,11,9,12,10,14,6,7,17,5,8,4,3,2,1/E:(1,2,3)(6,7)/rA:58SiOOOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s2s5;s3s6;s5;s6;s7;s8s11;s9;s4s10s13;s5;s8;s1;s1;s1;s17;s17;s17;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4099503 0.1530116 0.1278450 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 105680 LenC2= 19330 LenP2D= 58933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1220.62324520525 -1220.80072932848 -0.177484123230 -1221.27579354845 -0.475064219971 -1221.29818628792 -0.022392739471 -1221.30953971546 -0.011353427532 -1221.31012932862 -0.000589613168 -1221.31015517510 -0.000025846477 -1221.31016168370 -0.000006508596 -1221.31010657625 0.000055107443 -1221.31011131253 -0.000004736276 -1221.31011114756 0.000000164969 -1221.31011138195 -0.000000234391 -1221.31011138743 -0.000000005476 -1221.31011138777 -0.000000000337 -1221.31011138777 -0.000000000003 -1221.31011138779 -0.000000000023 -1221.31011139 16 1.215344513578e+03 -7.362044474769e+03 2.674111465620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292774 IEndB= 292774 NGot= 402653184 MDV= 402467351 LenX= 402467351 LenY= 402376910 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652300 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= 800000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.05D+02 1.83D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.84D+01 3.08D-01. 174 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.58D-02 8.90D-03. 174 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 6.18D-06 1.17D-04. 69 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 4.32D-10 1.48D-06. 3 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.20D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 768 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.745 -0.621 220.506 4.300 1.488 193.570 358.911 -5.110 349.219 3.549 2.751 350.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13166S 2017-09-14T01:20:22.000+02:00 -65.45876 -18.75245 -18.75171 -18.73220 -9.95722 -9.94466 -9.94087 -9.90495 -9.90488 -9.89748 -9.89590 -9.89142 -9.89134 -9.88756 -9.88579 -9.88265 -9.88230 -9.87651 -9.87562 -9.87460 -9.87033 -9.86043 -5.07730 -3.49013 -3.48675 -3.48635 -0.92094 -0.91846 -0.88780 -0.76476 -0.72130 -0.71768 -0.69299 -0.66776 -0.65514 -0.63513 -0.61543 -0.60965 -0.60611 -0.60305 -0.60007 -0.56172 -0.54990 -0.51686 -0.50670 -0.49000 -0.47709 -0.44498 -0.44127 -0.43329 -0.41859 -0.40886 -0.40231 -0.39369 -0.38345 -0.38030 -0.37866 -0.37445 -0.37064 -0.36675 -0.36064 -0.35574 -0.35099 -0.34965 -0.34931 -0.34449 -0.34152 -0.33717 -0.33084 -0.32759 -0.32641 -0.32206 -0.31405 -0.31014 -0.30679 -0.30445 -0.29667 -0.29177 -0.28532 -0.28123 -0.27892 -0.27521 -0.27027 -0.25962 -0.25686 -0.25324 -0.23246 -0.22346 -0.21494 -0.20751 -0.20094 0.03264 0.03969 0.04498 0.05063 0.06535 0.07272 0.07367 0.08500 0.08961 0.09524 0.09625 0.10503 0.11015 0.11091 0.11420 0.11933 0.12058 0.12306 0.12549 0.13535 0.13708 0.13797 0.14208 0.14213 0.14644 0.14891 0.15349 0.16018 0.16227 0.16517 0.16806 0.16930 0.17287 0.17604 0.17777 0.18064 0.18293 0.18676 0.19124 0.19704 0.19739 0.19855 0.20635 0.21246 0.22032 0.22244 0.22414 0.22649 0.23132 0.23327 0.23902 0.24379 0.24551 0.25350 0.25438 0.25826 0.26208 0.26693 0.27774 0.27943 0.28691 0.29123 0.29843 0.30424 0.30743 0.31285 0.31726 0.32347 0.33149 0.33416 0.34140 0.34787 0.35574 0.36467 0.36714 0.37310 0.37369 0.37616 0.38608 0.38984 0.40053 0.40472 0.41106 0.41969 0.42389 0.42748 0.43331 0.44099 0.44641 0.45873 0.46215 0.46778 0.47647 0.48824 0.50205 0.50667 0.51473 0.51907 0.52754 0.53583 0.54280 0.55367 0.55397 0.56535 0.58693 0.58943 0.60114 0.60282 0.61239 0.61842 0.62901 0.66620 0.67390 0.69091 0.71433 0.71978 0.76050 0.81635 0.82191 0.84066 0.84656 0.86531 0.87027 0.87774 0.89131 0.90787 0.91729 0.91836 0.92257 0.93359 0.94293 0.95721 0.96762 0.97099 0.98407 1.00050 1.00328 1.01638 1.03412 1.04165 1.04645 1.05558 1.06031 1.07048 1.07995 1.08328 1.08952 1.09787 1.11456 1.12495 1.12605 1.13211 1.13877 1.14025 1.15292 1.17123 1.17631 1.18023 1.18948 1.19699 1.21096 1.21913 1.23143 1.23395 1.24961 1.27163 1.27661 1.28287 1.28595 1.29063 1.29639 1.31728 1.32131 1.36410 1.37247 1.38620 1.44628 1.49542 1.52123 1.63072 1.73279 1.81591 1.84923 5.04006 5.07092 5.15564 5.68954 22.43238 22.53452 22.56587 22.58404 22.60567 22.60849 22.61449 22.63425 22.64729 22.65396 22.66417 22.67559 22.67876 22.69198 22.70545 22.71736 22.74924 22.78603 41.54030 41.55291 41.61141 143.05291 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 58 Si O O O 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 H H H H H H 1.437937 -0.640981 -0.458235 -0.443383 0.426336 -0.124694 -0.050101 0.292916 -0.509755 -0.534964 -0.465076 -0.475577 -0.461970 -0.079490 -0.856411 -0.789797 -0.153090 -1.071738 -1.052432 -0.708439 -0.696224 -0.704628 0.180740 0.175229 0.216506 0.216391 0.220371 0.191556 0.247389 0.190852 0.190430 0.227509 0.228291 0.175061 0.238282 0.249931 0.202959 0.257081 0.235346 0.221446 0.210352 0.324289 0.315857 0.238481 0.244317 0.242292 0.249134 0.233108 0.235786 0.207395 0.207361 0.248089 0.208904 0.242966 0.204575 0.216038 0.210161 0.215322 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 Si O O O C C C C C C C C C C C C C C C C C C 1.437937 -0.640981 -0.133946 -0.127526 0.426336 0.056046 0.125129 0.292916 -0.076859 -0.123037 -0.026835 -0.057639 -0.058619 0.158791 -0.146440 -0.122653 -0.153090 -0.346648 -0.334404 -0.045595 -0.039779 -0.063106 0.00000 2.55279763e-01 -4.92204484e-01 -1.20536843e+00 2.56744681e+02 -6.21127803e-01 2.20505938e+02 4.30005546e+00 1.48787348e+00 1.93569877e+02 -14.8419 -7.8301 0.0005 0.0009 0.0011 7.9835 12.3070 27.6983 38.5135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6249 27.5270 38.1307 48.3520 75.4553 84.9873 102.6268 111.0180 113.0603 115.1879 142.5498 147.4142 165.0313 184.3892 196.1033 201.3853 205.0570 208.2821 212.0419 223.9318 247.3847 249.3544 265.2404 271.4574 274.7429 284.8509 291.8023 297.5310 298.4018 309.1255 312.2704 321.3378 353.8047 364.6762 375.7927 386.4603 393.9101 413.3011 441.0208 454.6183 475.3116 499.5272 505.6750 538.5772 554.7954 570.7328 595.6437 651.4681 691.6389 700.0803 741.6399 760.4074 785.1811 799.0540 810.1225 817.3986 822.5736 857.3019 873.3344 884.3114 897.6328 899.8492 907.3524 930.9483 939.6655 943.2255 945.3472 949.1430 961.7037 994.3737 1001.4252 1006.5231 1014.4612 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