Gaussian 09 GINC-KIMIK2033 CBGUSER 000030173 EM64L-G09RevD.01 1-May-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 294.3476999999998 0 1 AuxInfo=1/0/N:14,15,16,17,18,19,6,7,8,9,10,11,20,21,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(18,19)(20,21)/rA:60SiSiOONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19270.inp" -scrdir="/scratch/" chk=000030173.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 000030173 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 28 28 16 16 14 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 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 3 6 7 8 4 9 10 11 12 13 20 21 60 14 22 23 15 24 25 16 26 27 17 28 29 18 30 31 19 32 33 20 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1.6773 1.8809 1.881 1.8843 1.6779 1.8809 1.8811 1.8842 1.4215 1.4202 1.4571 1.4552 1.0196 1.5231 1.096 1.096 1.5231 1.096 1.0959 1.5231 1.096 1.0959 1.5231 1.096 1.096 1.5231 1.096 1.096 1.5231 1.0958 1.096 1.5202 1.0979 1.0979 1.5203 1.0978 1.0979 1.0952 1.0954 1.095 1.0955 1.0952 1.0949 1.0951 1.0951 1.095 1.0951 1.0955 1.095 1.0955 1.0952 1.095 1.0951 1.095 1.0951 1.0974 1.0973 1.0972 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 4 4 4 9 9 10 1 2 20 20 21 1 1 1 14 14 22 1 1 1 15 15 24 1 1 1 16 16 26 2 2 2 17 17 28 2 2 2 18 18 30 2 2 2 19 19 32 3 3 3 20 20 34 4 4 4 21 21 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 47 47 48 10 10 10 50 50 51 11 11 11 53 53 54 5 5 5 12 12 56 5 5 5 13 13 58 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 6 7 8 7 8 8 9 10 11 10 11 11 12 13 21 60 60 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 12 56 57 56 57 57 13 58 59 58 59 59 111.2098 111.2319 109.7494 108.5651 107.9823 107.9889 111.1998 111.2096 109.7897 108.5596 107.9843 107.9848 119.6155 119.6461 111.0061 109.6977 109.9109 115.614 108.6403 108.4202 108.7203 108.7026 106.3563 115.6091 108.428 108.6064 108.716 108.7074 106.3908 115.6063 108.3548 108.4556 108.7462 108.8416 106.4593 115.6094 108.4264 108.6383 108.6979 108.7177 106.3654 115.6114 108.6161 108.4285 108.7046 108.713 106.3831 115.6073 108.4539 108.3584 108.8357 108.7502 106.4581 108.7491 110.0477 110.0547 109.5945 109.6484 108.7361 108.7413 110.1631 109.9779 109.5793 109.6595 108.7095 111.554 111.4328 110.066 108.0068 107.7665 107.8639 111.4367 111.542 110.0663 108.0244 107.8732 107.7475 111.6355 111.6057 109.964 108.0614 107.6925 107.7175 111.553 111.4335 110.0666 108.0096 107.7578 107.8696 111.4415 111.5393 110.0687 108.0208 107.872 107.7479 111.6356 111.6049 109.9654 108.0592 107.6871 107.7245 110.679 110.8756 110.6022 109.2069 108.7852 106.5804 110.6796 110.6469 110.878 108.9696 108.9685 106.5864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 10 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 1 1 1 2 2 2 21 21 21 60 60 60 20 20 20 60 60 60 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 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 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 13 13 13 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 20 34 35 21 36 37 12 56 57 12 56 57 13 58 59 13 58 59 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 5 56 57 5 56 57 5 56 57 5 58 59 5 58 59 5 58 59 -60.5841 60.5576 179.9979 -60.4727 177.0239 61.8357 176.8356 54.3322 -60.856 59.9937 -62.5097 -177.698 60.4825 -61.846 -177.061 -176.8392 60.8323 -54.3827 -60.0016 177.67 62.4549 178.5922 56.283 -58.8951 57.2152 -65.094 179.7279 -59.9997 177.6911 62.513 -60.5545 60.558 -179.9948 -60.5106 61.7932 176.9943 176.8358 -60.8605 54.3407 60.0006 -177.6956 -62.4944 60.5121 -177.0259 -61.8145 -176.8403 -54.3783 60.8332 -60.0054 62.4566 177.668 178.603 -58.8926 56.285 57.2128 179.7172 -65.1051 -59.9945 62.5099 177.6875 -179.9942 -59.9371 59.8785 179.9964 59.893 -59.9139 -178.2287 60.4197 -57.5913 60.1067 -61.2449 -179.2559 -178.2343 60.8664 -57.1819 -56.6945 -177.5939 64.3579 -61.4472 59.3582 178.9775 61.0137 -178.1809 -58.5616 176.3948 -62.7997 56.8196 -59.2516 61.5707 -178.8853 62.9235 -176.2541 -56.7102 178.3456 -60.832 58.712 -60.7048 60.3481 179.8278 61.3959 -177.5512 -58.0716 176.9877 -61.9595 57.5202 -61.4518 59.3569 178.9841 176.3891 -62.8023 56.8249 61.0011 -178.1902 -58.563 -59.2486 61.5705 -178.8853 178.3364 -60.8445 58.6997 62.9265 -176.2545 -56.7103 -60.7076 60.3419 179.8307 176.991 -61.9595 57.5293 61.4016 -177.5489 -58.0601 179.2697 -58.3985 57.5573 58.9319 -178.7363 -62.7805 -60.3515 61.9803 177.9361 179.2559 -58.8548 57.0791 -60.2794 61.6099 177.5438 58.9689 -179.1417 -63.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 360 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 60 60 60 1.00e+00 60 T 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= 22578 NPrTT= 107509 LenC2= 16354 LenP2D= 47176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.95D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00102 0.00221 0.00334 0.00388 0.00449 0.00459 0.00461 0.00465 0.00491 0.00548 0.00721 0.00947 0.00979 0.00989 0.01009 0.01052 0.01305 0.01913 0.02034 0.02524 0.02671 0.03382 0.03679 0.03693 0.03711 0.03713 0.03767 0.03853 0.04491 0.04636 0.04707 0.05001 0.05021 0.05035 0.05038 0.05048 0.05387 0.05409 0.05456 0.05474 0.05490 0.05495 0.05497 0.05502 0.05521 0.05522 0.05548 0.05556 0.05569 0.05631 0.05731 0.05934 0.06040 0.06147 0.06468 0.06684 0.06982 0.07271 0.07536 0.08645 0.08699 0.08708 0.08724 0.08735 0.08998 0.09127 0.10939 0.11106 0.11836 0.11941 0.12088 0.12327 0.12386 0.12405 0.12434 0.12452 0.13158 0.13521 0.14136 0.14553 0.15668 0.15785 0.15973 0.15987 0.15991 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16016 0.16052 0.16087 0.16207 0.16341 0.16432 0.17203 0.18563 0.19858 0.20413 0.20582 0.20639 0.20653 0.20719 0.21098 0.21300 0.21613 0.21827 0.21885 0.21952 0.22234 0.22422 0.22884 0.24092 0.24966 0.25309 0.28200 0.30063 0.30068 0.30087 0.30191 0.30331 0.30446 0.31320 0.33140 0.33487 0.33911 0.33922 0.33954 0.33970 0.33989 0.34002 0.34023 0.34055 0.34118 0.34125 0.34129 0.34130 0.34131 0.34133 0.34134 0.34158 0.34162 0.34166 0.34185 0.34190 0.34192 0.34202 0.34208 0.34220 0.34223 0.34225 0.34228 0.34230 0.34232 0.34238 0.34243 0.34245 0.34247 0.34256 0.34289 0.34441 0.35616 0.37691 0.38448 0.38732 0.41489 0.42423 0.44319 RFO step: Lambda=-1.17892271D-08. 1 2 3 0.00187685 0.00000223 0.00000000 0.00000077 0.00000001 0.00000001 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 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 3.32378 3.63141 3.62973 3.60638 3.32274 3.62953 3.62948 3.60762 2.75989 2.75881 2.79654 2.79616 1.94721 2.93010 2.09654 2.09721 2.92995 2.09661 2.09679 2.93101 2.09258 2.09250 2.93028 2.09688 2.09694 2.93013 2.09689 2.09704 2.93083 2.09261 2.09258 2.90211 2.09893 2.10655 2.90228 2.09864 2.10700 2.09025 2.08982 2.09032 2.08923 2.09043 2.09017 2.09137 2.09104 2.08942 2.09037 2.08935 2.09008 2.08946 2.09003 2.09027 2.09136 2.09144 2.08953 2.10870 2.08924 2.08922 2.10891 1.90254 1.90657 1.80652 1.92149 1.96400 1.95827 1.90737 1.90896 1.79821 1.92376 1.96052 1.96030 2.15254 2.16139 2.01398 1.93989 1.94087 1.98379 1.90159 1.88944 1.92290 1.91641 1.84420 1.98344 1.89643 1.89510 1.91662 1.92275 1.84408 1.98080 1.89189 1.88957 1.92412 1.92473 1.84750 1.98127 1.89769 1.89718 1.91622 1.92257 1.84363 1.98344 1.89740 1.89510 1.92220 1.91633 1.84394 1.98392 1.88957 1.88767 1.92488 1.92476 1.84752 1.88373 1.95142 1.92399 1.90556 1.91913 1.88010 1.88114 1.94859 1.92736 1.90598 1.92003 1.88088 1.94454 1.93909 1.94701 1.87079 1.87621 1.88278 1.93863 1.94452 1.94621 1.87197 1.88221 1.87697 1.94797 1.94747 1.94183 1.87602 1.87333 1.87336 1.94394 1.93844 1.94661 1.87196 1.87711 1.88246 1.93871 1.94350 1.94683 1.87156 1.88301 1.87691 1.94798 1.94881 1.94165 1.87599 1.87271 1.87274 1.91903 1.99253 1.89412 1.89361 1.89591 1.86601 1.92090 1.89418 1.99234 1.89361 1.89385 1.86611 -1.01517 1.08509 -3.10901 -1.02029 3.11140 1.11387 -3.11134 1.02035 -0.97718 0.97330 -1.17818 3.10747 1.00812 -1.13118 -3.12886 3.09672 0.95743 -1.04025 -0.98468 -3.12398 1.16153 -3.11972 1.01966 -0.97682 1.11212 -1.03169 -3.02817 -1.06639 3.07298 1.07650 -1.00748 1.09997 -3.09510 -1.01549 1.12274 3.12165 -3.11389 -0.97566 1.02326 0.96893 3.10716 -1.17711 1.02373 -3.11225 -1.11422 3.12117 -1.01481 0.98322 -0.96152 1.18568 -3.09948 -3.14155 -0.99635 0.99800 1.09114 -3.04684 -1.05250 -1.08928 1.05592 3.05026 -2.99031 -0.89429 1.19658 3.04198 0.94882 -1.14343 -2.95482 1.19569 -0.88335 1.09785 -1.03482 -3.11386 2.97087 0.90106 -1.17804 -1.08229 3.13108 1.05198 -1.11103 0.97367 3.07522 1.02877 3.11347 -1.06816 3.05297 -1.14552 0.95603 -1.00460 1.08127 -3.10458 1.12353 -3.07379 -0.97645 -3.13557 -1.04970 1.04764 -1.04613 1.05323 -3.13820 1.07983 -3.10401 -1.01224 3.11367 -1.07016 1.02160 -1.10140 0.98396 3.08440 3.05383 -1.14400 0.95644 1.03061 3.11597 -1.06678 -0.98716 1.09758 -3.08862 -3.12070 -1.03597 1.06102 1.13905 -3.05941 -0.96242 -1.05072 1.04954 3.14130 3.10677 -1.07616 1.01560 1.07242 -3.11050 -1.01875 -3.08696 -0.89665 1.12585 1.07158 -3.02130 -0.99880 -0.98761 1.20270 -3.05798 3.11197 -1.10105 0.92048 -1.05132 1.01885 3.04038 1.00959 3.07975 -1.18190 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00011 0.00008 0.00007 0.00000 0.00000 0.00005 0.00000 0.00002 0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00002 0.00006 -0.00018 0.00010 0.00012 0.00004 0.00001 -0.00008 -0.00002 -0.00028 0.00023 -0.00002 0.00000 0.00009 -0.00015 -0.00035 -0.00007 -0.00012 -0.00004 -0.00005 0.00014 0.00012 -0.00007 -0.00010 -0.00003 0.00002 0.00020 0.00003 -0.00007 -0.00012 -0.00005 0.00027 -0.00005 -0.00008 0.00003 0.00006 -0.00027 0.00005 0.00012 0.00005 -0.00003 -0.00013 -0.00006 -0.00008 0.00026 -0.00004 -0.00010 -0.00005 0.00001 0.00027 -0.00006 -0.00006 0.00004 0.00007 -0.00031 0.00000 -0.00001 0.00005 0.00006 0.00001 -0.00010 0.00003 0.00006 -0.00003 0.00012 -0.00008 -0.00010 0.00003 -0.00006 -0.00006 -0.00001 0.00004 0.00006 0.00006 -0.00002 -0.00008 0.00002 -0.00002 0.00003 0.00002 0.00007 0.00000 -0.00011 0.00000 0.00000 -0.00002 0.00003 -0.00006 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00004 0.00001 0.00006 0.00004 0.00009 0.00002 -0.00001 -0.00011 -0.00001 0.00001 0.00016 0.00005 -0.00003 -0.00014 0.00000 -0.00004 0.00013 -0.00008 0.00009 0.00011 -0.00023 -0.00002 -0.00066 -0.00067 -0.00065 0.00161 0.00164 0.00154 0.00158 0.00161 0.00151 0.00165 0.00168 0.00158 0.00058 0.00051 0.00046 0.00044 0.00037 0.00032 0.00043 0.00036 0.00030 0.00021 0.00002 0.00041 0.00034 0.00016 0.00055 0.00035 0.00016 0.00055 0.00128 0.00107 0.00117 0.00025 0.00033 0.00035 0.00062 0.00070 0.00072 0.00052 0.00061 0.00062 0.00008 0.00009 0.00022 -0.00013 -0.00012 0.00001 -0.00008 -0.00008 0.00006 0.00065 0.00084 0.00042 0.00054 0.00072 0.00030 0.00050 0.00069 0.00027 0.00095 0.00101 0.00092 -0.00290 -0.00311 -0.00300 0.00035 0.00037 0.00042 0.00057 0.00060 0.00064 0.00127 0.00110 0.00112 0.00100 0.00084 0.00086 -0.00031 -0.00034 -0.00034 -0.00022 -0.00025 -0.00025 -0.00035 -0.00038 -0.00039 0.00033 0.00039 0.00036 0.00055 0.00060 0.00058 0.00037 0.00043 0.00040 0.00021 0.00013 0.00018 0.00035 0.00028 0.00033 0.00007 0.00000 0.00005 -0.00056 -0.00052 -0.00054 -0.00073 -0.00069 -0.00070 -0.00056 -0.00053 -0.00054 0.00047 0.00044 0.00043 0.00026 0.00023 0.00022 0.00033 0.00031 0.00029 0.00007 0.00001 0.00003 -0.00007 -0.00013 -0.00011 0.00024 0.00018 0.00020 0.00129 0.00136 0.00123 0.00127 0.00134 0.00121 0.00135 0.00142 0.00129 -0.00042 -0.00038 -0.00046 -0.00026 -0.00021 -0.00030 -0.00035 -0.00031 -0.00039 3.32375 3.63140 3.62966 3.60629 3.32274 3.62950 3.62946 3.60749 2.76001 2.75895 2.79661 2.79620 1.94728 2.93023 2.09658 2.09723 2.93011 2.09662 2.09683 2.93090 2.09265 2.09256 2.93039 2.09690 2.09697 2.93025 2.09692 2.09707 2.93072 2.09268 2.09265 2.90211 2.09893 2.10660 2.90228 2.09866 2.10705 2.09025 2.08983 2.09032 2.08925 2.09044 2.09018 2.09138 2.09107 2.08942 2.09038 2.08937 2.09009 2.08947 2.09005 2.09028 2.09138 2.09147 2.08953 2.10874 2.08926 2.08925 2.10897 1.90236 1.90666 1.80664 1.92153 1.96401 1.95819 1.90735 1.90868 1.79844 1.92374 1.96052 1.96039 2.15239 2.16104 2.01392 1.93977 1.94084 1.98374 1.90173 1.88956 1.92283 1.91631 1.84417 1.98346 1.89662 1.89513 1.91655 1.92263 1.84402 1.98107 1.89184 1.88949 1.92415 1.92479 1.84722 1.98132 1.89781 1.89723 1.91619 1.92244 1.84358 1.98337 1.89766 1.89506 1.92209 1.91628 1.84396 1.98419 1.88951 1.88761 1.92492 1.92483 1.84721 1.88373 1.95141 1.92404 1.90562 1.91914 1.88001 1.88116 1.94866 1.92733 1.90610 1.91996 1.88078 1.94457 1.93903 1.94695 1.87078 1.87625 1.88284 1.93869 1.94450 1.94614 1.87199 1.88219 1.87700 1.94799 1.94753 1.94183 1.87591 1.87334 1.87336 1.94392 1.93847 1.94655 1.87199 1.87713 1.88247 1.93870 1.94345 1.94679 1.87157 1.88306 1.87695 1.94807 1.94883 1.94164 1.87588 1.87270 1.87275 1.91918 1.99258 1.89409 1.89347 1.89590 1.86597 1.92103 1.89410 1.99243 1.89372 1.89362 1.86609 -1.01583 1.08442 -3.10966 -1.01868 3.11304 1.11541 -3.10976 1.02196 -0.97567 0.97496 -1.17651 3.10904 1.00870 -1.13067 -3.12840 3.09717 0.95780 -1.03993 -0.98425 -3.12362 1.16183 -3.11951 1.01967 -0.97641 1.11247 -1.03153 -3.02762 -1.06604 3.07314 1.07706 -1.00619 1.10104 -3.09393 -1.01525 1.12307 3.12200 -3.11328 -0.97496 1.02397 0.96945 3.10777 -1.17648 1.02382 -3.11216 -1.11400 3.12104 -1.01493 0.98323 -0.96161 1.18560 -3.09942 -3.14089 -0.99551 0.99841 1.09168 -3.04612 -1.05220 -1.08877 1.05661 3.05053 -2.98936 -0.89327 1.19750 3.03908 0.94572 -1.14643 -2.95448 1.19607 -0.88293 1.09842 -1.03422 -3.11322 2.97214 0.90216 -1.17691 -1.08129 3.13192 1.05284 -1.11133 0.97333 3.07488 1.02855 3.11322 -1.06842 3.05262 -1.14591 0.95565 -1.00427 1.08165 -3.10422 1.12408 -3.07318 -0.97587 -3.13520 -1.04927 1.04804 -1.04592 1.05336 -3.13801 1.08018 -3.10372 -1.01191 3.11374 -1.07016 1.02165 -1.10196 0.98343 3.08386 3.05310 -1.14469 0.95573 1.03005 3.11544 -1.06732 -0.98669 1.09802 -3.08819 -3.12044 -1.03574 1.06124 1.13938 -3.05910 -0.96212 -1.05064 1.04955 3.14133 3.10670 -1.07629 1.01549 1.07267 -3.11033 -1.01855 -3.08567 -0.89530 1.12708 1.07285 -3.01996 -0.99758 -0.98626 1.20412 -3.05669 3.11155 -1.10142 0.92002 -1.05158 1.01863 3.04008 1.00923 3.07945 -1.18230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.009737 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244264e-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 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 3 6 7 8 4 9 10 11 12 13 20 21 60 14 22 23 15 24 25 16 26 27 17 28 29 18 30 31 19 32 33 20 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1.7589 1.9217 1.9208 1.9084 1.7583 1.9207 1.9206 1.9091 1.4605 1.4599 1.4799 1.4797 1.0304 1.5505 1.1094 1.1098 1.5505 1.1095 1.1096 1.551 1.1073 1.1073 1.5506 1.1096 1.1097 1.5506 1.1096 1.1097 1.5509 1.1074 1.1073 1.5357 1.1107 1.1147 1.5358 1.1106 1.115 1.1061 1.1059 1.1061 1.1056 1.1062 1.1061 1.1067 1.1065 1.1057 1.1062 1.1056 1.106 1.1057 1.106 1.1061 1.1067 1.1067 1.1057 1.1159 1.1056 1.1056 1.116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 4 4 4 9 9 10 1 2 20 20 21 1 1 1 14 14 22 1 1 1 15 15 24 1 1 1 16 16 26 2 2 2 17 17 28 2 2 2 18 18 30 2 2 2 19 19 32 3 3 3 20 20 34 4 4 4 21 21 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 47 47 48 10 10 10 50 50 51 11 11 11 53 53 54 5 5 5 12 12 56 5 5 5 13 13 58 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 6 7 8 7 8 8 9 10 11 10 11 11 12 13 21 60 60 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 12 56 57 56 57 57 13 58 59 58 59 59 109.0077 109.2382 103.5061 110.0933 112.5289 112.2004 109.2842 109.3753 103.0299 110.2233 112.3297 112.317 123.3314 123.8386 115.3927 111.1475 111.2039 113.6629 108.9533 108.2572 110.1742 109.8021 105.6646 113.643 108.6572 108.5811 109.8141 110.1654 105.6578 113.4912 108.3975 108.2645 110.2438 110.2787 105.8538 113.5185 108.7297 108.7005 109.7911 110.1554 105.6324 113.643 108.7127 108.5812 110.1337 109.7976 105.6502 113.6703 108.2643 108.1554 110.2875 110.2804 105.8551 107.9298 111.8082 110.2367 109.1805 109.9582 107.722 107.7811 111.6462 110.4296 109.2047 110.0097 107.7662 111.414 111.1015 111.5555 107.1881 107.499 107.8753 111.075 111.4131 111.5098 107.2558 107.8426 107.5424 111.6103 111.5815 111.2587 107.488 107.3341 107.3355 111.3795 111.0645 111.5325 107.2556 107.5504 107.8572 111.0797 111.3545 111.5451 107.2324 107.8883 107.5392 111.6113 111.6584 111.2484 107.4865 107.2985 107.2999 109.9521 114.1636 108.5249 108.4956 108.6274 106.9146 110.0596 108.5286 114.1525 108.4957 108.5097 106.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 10 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 1 1 1 2 2 2 21 21 21 60 60 60 20 20 20 60 60 60 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 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 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 13 13 13 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 20 34 35 21 36 37 12 56 57 12 56 57 13 58 59 13 58 59 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 5 56 57 5 56 57 5 56 57 5 58 59 5 58 59 5 58 -58.1652 62.1709 -178.133 -58.4586 178.2703 63.8198 -178.2669 58.462 -55.9885 55.7662 -67.5049 178.0447 57.7608 -64.8119 -179.2704 177.4292 54.8565 -59.602 -56.4183 -178.991 66.5506 -178.7466 58.422 -55.9678 63.72 -59.1114 -173.5012 -61.0997 176.069 61.6792 -57.7241 63.0236 -177.3364 -58.1836 64.3282 178.8575 -178.4128 -55.9011 58.6282 55.5156 178.0274 -67.4433 58.6557 -178.3188 -63.8401 178.83 -58.1444 56.3342 -55.0913 67.9343 -177.587 -179.9973 -57.0864 57.1809 62.5179 -174.5713 -60.3039 -62.4109 60.4999 174.7673 -171.3319 -51.239 68.5592 174.2928 54.3636 -65.5138 -169.2989 68.5082 -50.6122 62.9022 -59.2907 -178.4112 170.2185 51.6269 -67.4965 -62.0108 179.3976 60.2742 -63.6573 55.7871 176.1974 58.9441 178.3884 -61.2012 174.9221 -65.6336 54.7767 -57.5595 61.952 -177.8792 64.3735 -176.115 -55.9462 -179.6549 -60.1434 60.0254 -59.9386 60.3454 -179.8054 61.8695 -177.8465 -57.9973 178.4001 -61.3159 58.5333 -63.1055 56.3766 176.723 174.9713 -65.5466 54.7998 59.0497 178.5317 -61.1218 -56.5598 62.8865 -176.9647 -178.8029 -59.3566 60.7922 65.2626 -175.2911 -55.1423 -60.2016 60.1343 179.9832 178.0047 -61.6595 58.1894 61.4454 -178.2187 -58.3699 -176.8697 -51.3744 64.5067 61.3969 -173.1078 -57.2267 -56.5858 68.9095 -175.2094 178.3028 -63.0853 52.7398 -60.2362 58.3756 174.2007 57.845 176.4568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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-0.48897 -0.00551 -0.37085 0.69151 0.02337 0.47252 0.01995 0.06622 -0.72070 -0.00295 -0.00977 -0.37527 -0.03853 -0.40078 -0.04353 0.04433 0.15039 0.09876 -0.02332 0.02088 0.01939 0.03309 0.01546 -0.01922 -0.00122 0.00487 -0.12861 0.07290 -0.18007 -0.14747 -0.10279 0.04480 0.39524 0.26909 -0.04133 0.05302 0.73461 -0.20061 0.02158 -0.30737 0.20407 0.36456 -0.42127 -0.12249 -0.19657 -0.10901 -0.01957 -0.00174 -0.01549 -0.21938 -0.20923 0.00848 0.01481 -0.05473 -0.00572 -0.05990 0.03578 -0.41721 0.33124 0.01709 -0.04352 0.01004 0.26851 -0.02051 0.03132 -0.30564 0.06456 0.04264 0.00628 0.08180 0.01779 0.00832 -0.02875 -0.26045 -0.14854 0.02089 -0.02124 -0.28080 -0.02453 -0.00032 -0.38686 -0.00909 0.00545 -0.13496 -0.02412 -0.08240 0.00605 0.00363 -0.10888 0.00460 -0.03351 0.42268 -0.14710 -0.08539 -0.01711 -0.22379 0.08342 0.00996 0.00627 -0.06038 -0.00536 -0.15260 -0.02147 0.02342 0.01898 -0.13825 0.00901 0.50898 -1.47386 0.00098 -1.62433 -0.64407 -0.48430 0.02944 -0.05199 0.25346 -0.01992 -0.20988 -0.00146 -0.00376 0.11130 0.22403 0.10297 0.05411 0.81686 -0.00928 0.45822 0.01895 -0.09398 1.17822 0.13854 -0.02626 -0.10979 -0.39526 0.01066 0.03641 0.01899 0.02139 -0.01004 0.12101 -0.26773 -0.00729 -0.11289 -0.02599 0.14354 0.00636 0.22824 0.02100 -0.07027 -0.04066 -0.10393 -0.26007 0.33217 0.00575 0.06349 0.07816 -0.04041 0.17208 0.17602 -0.44061 -0.12075 -0.05178 0.01144 0.11442 0.20879 0.02546 0.00526 -0.09306 -0.02496 -0.18291 -0.02614 0.56290 -0.00419 -0.34082 -0.02499 -0.00128 0.05342 0.00043 -0.01943 0.00009 -0.00054 0.00046 0.00836 0.00025 0.00910 0.00038 -0.00214 -0.00055 0.00195 0.00209 -0.06777 -0.00208 -0.00136 -0.00236 -0.01077 0.00149 0.00128 -0.00006 -0.04590 -0.00785 -0.00584 0.00135 0.00013 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 59 H 1S 2S 60 H 1S 2S 1 -0.0528 0.9576 2.1165 2.3237 -138.4546 -149.4077 -152.2121 -0.1854 -0.0157 1.6805 8.2369 -2.7162 -5.5207 -0.1854 -0.0157 1.6805 -1.3899 -2.1682 -9.5393 -0.1533 -3.1809 17.7624 -0.0640 -0.5399 -3.2488 0.1043 -23112.2355 -2206.3566 -835.7409 -5.1902 0.7034 0.7710 -0.1888 -0.0542 0.9739 -4320.6840 -4105.9716 -486.8623 -0.8480 -0.0665 0.4542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.3476999999998 AuxInfo=1/0/N:14,15,16,17,18,19,6,7,8,9,10,11,20,21,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(18,19)(20,21)/rA:60SiSiOONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5386364 0.0569407 0.0542592 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= 282 282 283 283 283 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 22578 NPrTT= 107509 LenC2= 16271 LenP2D= 46685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.88D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 281 281 281 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1415.05947331864 -1415.29194386082 -0.232470542173 -1415.82845674023 -0.536512879416 -1415.83257790383 -0.004121163595 -1415.84640216720 -0.013824263374 -1415.84666707734 -0.000264910143 -1415.84668364477 -0.000016567430 -1415.84717918395 -0.000495539176 -1415.84718263268 -0.000003448733 -1415.84718244926 0.000000183417 -1415.84718280431 -0.000000355043 -1415.84718281051 -0.000000006205 -1415.84718281089 -0.000000000375 -1415.84718281095 -0.000000000067 -1415.84718281 14 1.411041081049e+03 -7.314265890224e+03 2.493481178676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 939524096 MDV= 939333891 LenX= 939333891 LenY= 939241034 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. -2.07868072e-02 3.76738995e-01 8.32703801e-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 58 59 60 14 14 8 8 7 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 1 1 1 0.045999695 -0.000793261 0.007586399 -0.045787215 -0.000230056 0.007534571 -0.011597799 0.001933533 -0.027170650 0.010730677 0.000630520 -0.027400202 0.001146376 -0.011797693 0.006278591 -0.004062441 0.000377881 0.005536927 -0.004083537 -0.000317764 0.005558163 -0.010054153 0.000389105 -0.009390863 0.004071131 -0.000185869 0.005627117 0.004117058 0.000564851 0.005446251 0.010094531 -0.000288190 -0.009414497 -0.014170295 -0.003356905 0.001306733 0.014663030 -0.003596527 0.001504719 -0.000969523 0.005121625 -0.001735471 -0.001123590 -0.004991019 -0.002042696 0.003625400 -0.000111275 0.003220088 0.001150243 -0.005102974 -0.001913911 0.001008896 0.005015979 -0.001864947 -0.003643298 0.000022143 0.003174674 0.007651847 -0.001512713 0.000657892 -0.008265257 -0.000778008 0.000157479 0.006425166 -0.003371725 0.004636360 -0.004038041 -0.000330327 0.009030363 -0.004053182 0.000017590 0.008937890 0.006586015 0.003150300 0.004854550 -0.002511681 0.005003945 -0.006553953 -0.002404844 -0.005083683 -0.006372822 0.004041996 0.000264666 0.008913287 -0.006495474 0.003382834 0.004663723 -0.006472673 -0.003163412 0.004801507 0.004021939 -0.000088109 0.009060737 0.002379963 0.005147353 -0.006480536 0.002538557 -0.004992521 -0.006492100 -0.003637827 -0.005597225 0.006500459 -0.001665779 0.007588458 0.008458165 0.003305716 -0.005552493 0.006820791 0.002001215 0.007913435 0.008247756 0.003849742 0.001539242 -0.005654048 -0.005369167 0.001722608 -0.003991349 0.000834676 0.007435354 0.002753351 -0.005330867 -0.001556284 -0.003848641 0.003941140 -0.001407781 -0.005718372 0.000668773 -0.007456445 0.002559021 0.002657512 0.005230329 0.004345927 0.002895073 -0.005163291 0.004385421 0.005948650 0.000018415 -0.004064309 -0.003965225 -0.001540053 -0.005719181 0.005270752 -0.001727090 -0.003777384 -0.000762722 -0.007356683 0.002754142 0.005360475 0.001542880 -0.004025863 -0.003840581 0.001409567 -0.005686722 -0.000727902 0.007520103 0.002555808 -0.002633157 -0.005218914 0.004331819 -0.002940187 0.005224967 0.004420254 -0.005895168 -0.000004891 -0.004016358 0.004547937 0.009459113 -0.009495750 -0.001115445 -0.005321676 -0.001250166 0.001027455 -0.005433373 -0.001141459 -0.004666022 0.009123733 -0.009821209 -0.000278584 0.006677701 0.008422525 0.045999695 0.007646552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1415.87334560285 -1415.87358802070 -0.000242417852 -1415.87357617076 0.000011849942 -1415.87359034706 -0.000014176298 -1415.87418214019 -0.000591793125 -1415.87418470680 -0.000002566619 -1415.87418459091 0.000000115890 -1415.87418480473 -0.000000213811 -1415.87418481090 -0.000000006176 -1415.87418481132 -0.000000000416 -1415.87418481134 -0.000000000018 -1415.87418481 11 1.409286004081e+03 -7.242546302935e+03 2.458952695469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 939524096 MDV= 939333891 LenX= 939333891 LenY= 939241034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.451452 -65.451368 -18.732011 -18.731907 -13.975121 -9.933948 -9.933734 -9.907747 -9.907709 -9.886829 -9.886649 -9.883627 -9.883160 -9.882252 -9.881752 -9.878862 -9.878737 -9.878367 -9.877930 -9.875153 -9.874836 -5.070908 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1.054393 1.063220 1.076167 1.078159 1.084764 1.087463 1.094861 1.099125 1.102380 1.110705 1.112919 1.120263 1.120555 1.123888 1.126635 1.136627 1.139630 1.145495 1.146685 1.151840 1.155644 1.159292 1.166231 1.167878 1.171245 1.178321 1.191264 1.214422 1.265310 1.274795 1.276259 1.306577 1.310053 1.343282 1.345340 1.364282 1.550133 1.686382 1.691203 5.020161 5.025369 5.097425 5.099940 5.135217 5.140816 5.663034 5.666403 22.499665 22.544849 22.558647 22.562864 22.574409 22.574564 22.581888 22.582056 22.623545 22.643345 22.643777 22.648067 22.650888 22.653313 22.666024 22.667781 31.509187 41.551985 41.552745 143.026438 143.029495 92.155466 92.155461 29.119029 29.119042 22.049543 15.959751 15.959758 15.958141 15.958441 15.958350 15.958361 15.958302 15.958297 15.958285 15.958288 15.957465 15.957437 15.957449 15.957437 15.957293 15.957314 13.058572 13.058558 12.091667 12.091688 12.095657 12.095589 12.096186 12.096205 2.528643 2.550269 1.806795 1.333888 1.315465 1.337435 1.341263 1.578859 1.358459 1.359018 1.782843 1.389623 1.368847 1.325452 1.313083 1.340979 1.340873 1.324116 1.582637 1.516442 1.374548 1.287047 1.007112 1.082431 0.999767 0.855312 0.850757 1.145033 1.094546 1.051584 0.965412 1.299830 0.987379 0.985439 1.020319 1.002671 1.348551 1.230211 1.306219 1.203883 1.374547 1.189552 1.243747 1.185468 1.186904 1.242122 1.302445 1.402353 1.203546 1.061908 1.048555 1.029273 1.062837 1.056098 1.056284 1.600129 1.440068 1.429039 1.529548 1.879477 1.967617 1.982844 1.993144 1.669421 1.737999 1.593919 1.079514 1.114393 1.085707 1.157697 1.193863 1.145016 1.166662 1.395272 1.314159 1.173216 1.240503 1.076922 1.129390 1.138852 1.305414 1.310550 1.281903 1.628413 1.040944 1.020358 1.191311 1.076019 1.235835 1.113916 1.143648 0.972906 0.923205 1.183627 1.101162 1.005093 1.122920 1.298114 1.020898 0.941987 1.114733 1.165683 1.150941 1.162457 1.169383 1.224405 1.471600 1.178373 1.255140 1.403914 1.342056 1.549113 1.515544 1.510629 1.308915 1.392192 1.335142 1.355826 1.203393 1.326966 1.395590 1.172470 1.295665 1.376419 1.143886 1.412483 1.135934 1.208467 1.653690 1.567473 0.987946 1.091111 1.279245 1.460982 1.554947 1.715866 1.521504 1.483604 1.524661 1.545121 1.581176 1.943851 1.580325 1.628165 1.609711 1.542971 1.609498 1.668922 1.880468 1.968010 1.824785 2.119029 2.286114 2.385097 2.128182 2.017203 2.335274 2.406607 2.544141 2.555047 2.619291 2.182944 2.085466 1.813240 2.227430 1.981789 1.903134 2.100633 2.160802 1.984425 1.852911 1.640481 1.627880 2.201446 2.198798 2.145836 2.011730 2.116203 2.036877 2.315881 2.384045 2.497061 2.564184 2.841117 2.746162 2.754653 2.754574 3.011343 3.018290 2.925707 3.073042 2.985124 3.027882 3.060461 3.093741 3.084792 2.936751 3.006601 3.038093 3.044892 2.851197 2.930459 2.837490 2.737881 2.707474 2.640948 2.659060 2.589431 2.629941 2.582956 2.555667 2.635932 2.613903 2.663073 2.597081 2.540054 2.558084 2.508023 2.675492 2.675906 2.593578 2.642758 2.780342 2.762566 2.637218 2.655679 2.650839 2.633612 2.707275 2.700780 2.702640 2.655991 2.754705 2.878347 2.958015 2.976132 2.597329 2.647905 2.816455 2.733897 2.763470 2.730749 2.835384 3.735563 5.036526 4.874107 9.693056 9.690070 9.704139 9.705013 9.731387 9.737790 22.227770 22.225678 57.405361 57.408307 57.407521 57.408125 57.409982 57.409986 57.407930 57.407932 57.380436 57.381613 57.381413 57.380689 57.378675 57.380017 57.381295 57.381609 80.073308 105.846134 105.846286 369.931088 369.934383 1.409286004081D+03 PT10731S Mon May 1 22:14:34 2017 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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|59 H 1S|2S|60 H 1S|2S 0.74955 1.22053 0.89687 1.08327 0.81149 0.22474 1.97187 1.97726 1.97606 0.01218 0.00891 0.00981 0.38798 0.47183 0.44850 0.02467 0.13798 0.11272 0.74955 1.22053 0.89687 1.08326 0.81151 0.22503 1.97185 1.97727 1.97606 0.01219 0.00891 0.00981 0.38782 0.47183 0.44856 0.02482 0.13782 0.11282 1.13215 0.85972 0.91136 0.95865 1.02679 1.29804 1.16688 0.27488 0.52133 0.43524 1.13215 0.85972 0.91136 0.95832 1.02689 1.29815 1.16706 0.27451 0.52107 0.43486 1.15933 0.83100 0.83540 0.75462 0.90688 1.14062 1.01509 0.08235 0.30931 0.23201 1.17414 0.81431 0.69787 0.77017 0.90784 0.90601 0.92101 0.23192 0.14062 0.22796 1.17414 0.81431 0.69800 0.76929 0.90773 0.90864 0.91851 0.23014 0.14578 0.22336 1.17414 0.81434 0.69851 0.77661 0.88136 0.91670 0.93656 0.12134 0.23586 0.24611 1.17414 0.81431 0.69793 0.77013 0.90799 0.90585 0.92116 0.23054 0.14058 0.22866 1.17414 0.81431 0.69794 0.76937 0.90759 0.90884 0.91827 0.23167 0.14582 0.22244 1.17414 0.81434 0.69852 0.77665 0.88133 0.91679 0.93660 0.12128 0.23592 0.24598 1.17434 0.81413 0.74311 0.60029 0.78276 0.96706 0.86309 0.04229 0.16275 0.13126 1.17434 0.81413 0.74279 0.60177 0.78377 0.96657 0.86366 0.04371 0.16137 0.13209 1.17421 0.81436 0.72357 0.67720 0.92720 0.87535 0.91601 0.23138 0.14025 0.19975 1.17421 0.81436 0.72360 0.67722 0.92815 0.87635 0.91437 0.23077 0.14221 0.19722 1.17421 0.81436 0.72328 0.67662 0.86982 0.92557 0.92326 0.13364 0.22670 0.22279 1.17421 0.81436 0.72355 0.67748 0.92818 0.87483 0.91587 0.23097 0.13965 0.19945 1.17421 0.81436 0.72359 0.67704 0.92717 0.87679 0.91459 0.23112 0.14268 0.19752 1.17421 0.81436 0.72327 0.67666 0.86973 0.92564 0.92330 0.13357 0.22662 0.22281 1.17428 0.81417 0.73489 0.60351 0.82101 0.95821 0.87986 0.02090 0.26922 0.11674 1.17427 0.81418 0.73500 0.60201 0.82095 0.95882 0.87991 0.02073 0.26821 0.11486 0.51159 0.25178 0.51335 0.25898 0.51313 0.25691 0.51168 0.25372 0.51184 0.24785 0.51191 0.24752 0.51315 0.25683 0.51165 0.25319 0.51157 0.25212 0.51334 0.25928 0.51202 0.24822 0.51175 0.24692 0.52048 0.26462 0.52393 0.29789 0.52070 0.26459 0.52389 0.29880 0.51572 0.26255 0.51484 0.26000 0.51620 0.26399 0.51453 0.25684 0.51582 0.26459 0.51615 0.26366 0.51610 0.26368 0.51603 0.26364 0.51565 0.25744 0.51584 0.26427 0.51450 0.25690 0.51614 0.26365 0.51482 0.26003 0.51570 0.26273 0.51620 0.26386 0.51604 0.26289 0.51613 0.26430 0.51560 0.25744 0.52025 0.28029 0.51772 0.25364 0.51799 0.25257 0.52010 0.28283 0.51459 0.25254 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 59 60 Si Si O O N 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 H H H 1.473776 1.473493 -0.585040 -0.584092 -0.266624 -0.791845 -0.789923 -0.801540 -0.791281 -0.790387 -0.801541 -0.281084 -0.284211 -0.679288 -0.678455 -0.690250 -0.678557 -0.679074 -0.690178 -0.392804 -0.388930 0.236632 0.227666 0.229960 0.234607 0.240312 0.240576 0.230021 0.235159 0.236315 0.227387 0.239761 0.241325 0.214898 0.178181 0.214710 0.177313 0.221730 0.225163 0.219813 0.228629 0.219593 0.220190 0.220214 0.220329 0.226905 0.219890 0.228593 0.220213 0.225153 0.221572 0.219949 0.221071 0.219575 0.226961 0.199463 0.228635 0.229440 0.197064 0.232868 0.00000 -9.93395 -9.93373 -9.90775 -9.90771 -9.88683 -9.88665 -9.88363 -9.88316 -9.88225 -9.88175 -9.87886 -9.87874 -9.87837 -9.87793 -9.87515 -9.87484 -5.07091 -5.07083 -3.48373 -3.48365 -3.48014 -3.48008 -3.48005 -3.47997 -0.88566 -0.88499 -0.81229 -0.68659 -0.68487 -0.67004 -0.67002 -0.66930 -0.66767 -0.66763 -0.61614 -0.56255 -0.56018 -0.54832 -0.54657 -0.53718 -0.53706 -0.53485 -0.52895 -0.45044 -0.44548 -0.42840 -0.40723 -0.40290 -0.40061 -0.39525 -0.39522 -0.39107 -0.38750 -0.37763 -0.37647 -0.37435 -0.36410 -0.36393 -0.36072 -0.35993 -0.35362 -0.34761 -0.33858 -0.33602 -0.32924 -0.31911 -0.31579 -0.31303 -0.31299 -0.31082 -0.30775 -0.30672 -0.30387 -0.30139 -0.30072 -0.29971 -0.29872 -0.29344 -0.29329 -0.25303 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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 H 1S 2S 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 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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|59 H 1S|2S|60 H 1S|2S 0.74957 1.22050 0.89733 1.08327 0.81649 0.27455 1.96939 1.97588 1.97576 0.01325 0.00966 0.00980 0.36569 0.45696 0.45080 0.05723 0.14744 0.10201 0.74957 1.22050 0.89732 1.08329 0.81675 0.27337 1.96924 1.97596 1.97582 0.01334 0.00962 0.00976 0.36356 0.45806 0.45168 0.05521 0.14911 0.10105 1.13227 0.85965 0.91737 0.96649 0.99961 1.28715 1.15474 0.30038 0.52303 0.45548 1.13226 0.85965 0.91713 0.96613 0.99900 1.28729 1.15605 0.29950 0.52255 0.45688 1.15934 0.83106 0.83068 0.75832 0.89285 1.08401 1.06911 0.09797 0.25732 0.32653 1.17422 0.81435 0.69680 0.78638 0.90204 0.88025 0.91215 0.23017 0.13951 0.23660 1.17422 0.81434 0.69712 0.78382 0.89695 0.89976 0.89799 0.22294 0.17622 0.20646 1.17420 0.81438 0.69748 0.79172 0.86460 0.91190 0.92688 0.11602 0.23397 0.25687 1.17422 0.81435 0.69697 0.78504 0.89666 0.88882 0.90926 0.22452 0.15418 0.22959 1.17422 0.81434 0.69704 0.78516 0.90233 0.89180 0.90039 0.23022 0.16326 0.21218 1.17420 0.81438 0.69744 0.79173 0.86291 0.91304 0.92717 0.11232 0.23637 0.25868 1.17444 0.81416 0.74311 0.61140 0.75803 0.95031 0.86386 0.03609 0.17392 0.13298 1.17443 0.81416 0.74285 0.61234 0.75782 0.94870 0.86593 0.03695 0.17286 0.13386 1.17426 0.81439 0.72241 0.69048 0.92240 0.86194 0.91009 0.22824 0.14006 0.20452 1.17426 0.81439 0.72244 0.69005 0.91936 0.87627 0.89912 0.22481 0.15849 0.18828 1.17426 0.81439 0.72134 0.68968 0.86068 0.91555 0.91824 0.13774 0.21897 0.23185 1.17426 0.81439 0.72239 0.69061 0.91858 0.86846 0.90778 0.22325 0.14715 0.20103 1.17426 0.81439 0.72245 0.69017 0.92308 0.86994 0.90163 0.22877 0.15198 0.19175 1.17426 0.81439 0.72129 0.68974 0.86000 0.91591 0.91842 0.13607 0.22031 0.23235 1.17434 0.81422 0.73480 0.61128 0.80565 0.94589 0.87621 0.02581 0.26146 0.12028 1.17434 0.81422 0.73486 0.61047 0.80468 0.94598 0.87701 0.02602 0.26080 0.12095 0.50644 0.26510 0.50700 0.26570 0.50697 0.26641 0.50642 0.26571 0.50656 0.25182 0.50636 0.25048 0.50688 0.26542 0.50637 0.26514 0.50635 0.26574 0.50699 0.26665 0.50648 0.25102 0.50647 0.25070 0.51496 0.28044 0.51613 0.30864 0.51486 0.27924 0.51610 0.30990 0.51122 0.27173 0.51020 0.26038 0.51143 0.27159 0.50989 0.25745 0.51134 0.27306 0.51142 0.27164 0.51128 0.27232 0.51130 0.27104 0.51133 0.26216 0.51129 0.27274 0.51007 0.25739 0.51141 0.27130 0.51003 0.25954 0.51135 0.27172 0.51144 0.27200 0.51125 0.27185 0.51126 0.27209 0.51132 0.26227 0.51174 0.28610 0.51499 0.26682 0.51483 0.26589 0.51186 0.28739 0.50777 0.25491 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 59 60 Si Si O O N 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 H H H 1.424441 1.426787 -0.596169 -0.596439 -0.307187 -0.772468 -0.769821 -0.788017 -0.773598 -0.770928 -0.788234 -0.258294 -0.259905 -0.668779 -0.667486 -0.682688 -0.667900 -0.668420 -0.682751 -0.369939 -0.369346 0.228455 0.227298 0.226615 0.227872 0.241616 0.243159 0.227700 0.228487 0.227904 0.226364 0.242505 0.242830 0.204597 0.175228 0.205907 0.174005 0.217047 0.229419 0.216983 0.232662 0.215594 0.216938 0.216396 0.217664 0.226512 0.215970 0.232539 0.217287 0.230430 0.216934 0.216557 0.216904 0.216653 0.226414 0.202154 0.218194 0.219282 0.200751 0.237315 0.00000 -5.13420848e-03 1.86090486e-01 8.01524563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0130 0.4730 2.0373 2.0915 -133.3442 -147.5966 -151.6839 -0.3023 -0.0656 1.7609 10.8640 -3.3884 -7.4757 -0.3023 -0.0656 1.7609 0.9252 -9.9024 -20.0454 -0.3166 -14.2032 17.7527 -0.3604 -4.7149 -5.8496 0.1829 -23213.0342 -2252.9456 -947.4063 37.6231 10.1391 37.6887 -26.2854 15.2629 -26.9239 -4399.4324 -4183.6667 -522.1312 -0.8082 4.6820 12.3970 0 -1415.8741848 9.521E-9 5.355E-6 8.0771537,-2.5191728,-5.5579809,-0.2247411,-0.0487746,1.3092166 C01 [X(C16H39N1O2Si2)] -0.0051342 0.1860905 0.8015246 @ 0.000006630 0.000004065 0.000008091 -0.000011836 -0.000002554 0.000009081 0.000009618 0.000006795 -0.000017509 -0.000000583 0.000014387 -0.000021698 0.000001193 0.000002399 0.000002511 -0.000006812 -0.000002000 0.000004790 -0.000001477 0.000007344 0.000012375 0.000013916 -0.000006128 0.000015758 -0.000000048 0.000006039 0.000004513 -0.000000633 -0.000007000 -0.000005679 -0.000012556 -0.000006776 0.000008640 -0.000016805 -0.000006343 0.000010858 0.000013053 -0.000008367 0.000011476 -0.000003692 0.000007181 -0.000002434 0.000000208 -0.000004569 -0.000005099 -0.000008812 0.000003281 -0.000006242 0.000002827 -0.000005588 -0.000003805 -0.000001467 0.000004014 -0.000005170 0.000011409 -0.000001045 -0.000011502 0.000009774 0.000004567 -0.000003659 -0.000010402 0.000002187 -0.000002424 0.000001177 0.000004967 -0.000002085 0.000003384 0.000003359 0.000001055 0.000000190 -0.000002977 -0.000001486 -0.000001918 0.000001994 0.000000700 -0.000000465 -0.000002796 0.000000040 -0.000002252 0.000002945 0.000001934 -0.000003077 -0.000002667 -0.000000684 0.000000016 -0.000002697 -0.000004841 0.000001391 0.000001738 -0.000001036 0.000002000 0.000003467 -0.000006672 0.000002367 -0.000003144 -0.000006585 0.000005104 -0.000001708 -0.000002104 -0.000001041 0.000000021 -0.000000269 0.000001075 -0.000001494 -0.000002127 -0.000001456 0.000001199 0.000002910 -0.000001812 0.000000037 -0.000006400 -0.000001235 0.000002193 0.000001454 -0.000000333 -0.000003576 0.000000168 0.000000074 -0.000000568 0.000000337 0.000001499 0.000001495 0.000004068 0.000001047 0.000001371 0.000006750 -0.000000171 0.000003497 0.000005378 -0.000000678 0.000001253 0.000003278 0.000000511 0.000000610 0.000003978 0.000001466 -0.000000076 0.000003944 -0.000001086 0.000001224 0.000002441 -0.000000813 0.000002196 0.000000355 0.000001318 0.000002459 0.000001417 -0.000000649 -0.000003305 -0.000003033 0.000000242 -0.000004264 -0.000001670 -0.000000948 -0.000002561 -0.000003721 -0.000000191 -0.000002250 -0.000001068 0.000000008 -0.000001440 -0.000002612 0.000000711 -0.000003102 -0.000001533 -0.000002267 -0.000002790 0.000001445 0.000001903 0.000002512 0.000002849 0.000002419 0.000000159 0.000004644 0.000004166 -0.000004053 -0.000001422 -0.000005182 -0.000005119 -0.000002668 294.3476999999998 AuxInfo=1/0/N:14,15,16,17,18,19,6,7,8,9,10,11,20,21,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(18,19)(20,21)/rA:60SiSiOONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030173 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C16H39NO2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.3476999999998 0 1 AuxInfo=1/0/N:14,15,16,17,18,19,6,7,8,9,10,11,20,21,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(18,19)(20,21)/rA:60SiSiOONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21073.inp" -scrdir="/scratch/" chk=000030173-Freq.chk nprocshared=8 mem=31GB #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 000030173 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 28 28 16 16 14 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 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000252 0.000043 0.108962 0.022357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.4333785492 304 684 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C16H39NO2Si2 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 0 0 294.3476999999998 AuxInfo=1/0/N:14,15,16,17,18,19,6,7,8,9,10,11,20,21,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(18,19)(20,21)/rA:60SiSiOONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s1;s2;s2;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5386364 0.0569407 0.0542592 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= 22578 NPrTT= 107509 LenC2= 16271 LenP2D= 46685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.88D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 281 281 281 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1415.13894870700 -1415.33677351502 -0.197824808015 -1415.83927496675 -0.502501451734 -1415.84923990944 -0.009964942691 -1415.87320632365 -0.023966414215 -1415.87346726612 -0.000260942465 -1415.87349159918 -0.000024333058 -1415.87417023139 -0.000678632208 -1415.87417102600 -0.000000794618 -1415.87417114702 -0.000000121020 -1415.87417127918 -0.000000132154 -1415.87417129315 -0.000000013970 -1415.87417129363 -0.000000000481 -1415.87417129370 -0.000000000071 -1415.87417129374 -0.000000000037 -1415.87417129 15 1.409286033678e+03 -7.242546232048e+03 2.458952648527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134830. IVT= 300690 IEndB= 300690 NGot= 4160749568 MDV= 3085800899 LenX= 3085800899 LenY= 3085708042 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 4160748660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088851636. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.12D+02 2.65D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.34D+01 4.87D-01. 180 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.93D-02 1.24D-02. 180 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 3.99D-06 1.62D-04. 63 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.62D-10 9.30D-07. 3 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 6.57D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 786 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.473 -0.274 230.101 -0.253 1.629 200.392 366.223 -0.243 346.625 0.050 3.869 341.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4086.200S Mon May 1 22:23:13 2017 -65.45145 -65.45137 -18.73201 -18.73191 -13.97512 -9.93395 -9.93373 -9.90775 -9.90771 -9.88683 -9.88665 -9.88362 -9.88316 -9.88225 -9.88175 -9.87886 -9.87874 -9.87837 -9.87793 -9.87516 -9.87483 -5.07091 -5.07084 -3.48373 -3.48365 -3.48014 -3.48008 -3.48005 -3.47997 -0.88566 -0.88499 -0.81229 -0.68659 -0.68487 -0.67005 -0.67002 -0.66930 -0.66767 -0.66763 -0.61614 -0.56255 -0.56018 -0.54832 -0.54657 -0.53718 -0.53706 -0.53485 -0.52895 -0.45044 -0.44548 -0.42840 -0.40723 -0.40290 -0.40061 -0.39526 -0.39522 -0.39107 -0.38750 -0.37763 -0.37647 -0.37435 -0.36410 -0.36393 -0.36072 -0.35993 -0.35362 -0.34761 -0.33858 -0.33602 -0.32924 -0.31911 -0.31579 -0.31303 -0.31299 -0.31082 -0.30775 -0.30672 -0.30387 -0.30139 -0.30073 -0.29971 -0.29872 -0.29344 -0.29329 -0.25303 -0.24917 -0.24872 -0.24709 -0.22470 -0.22175 -0.20165 -0.20116 -0.16259 0.02915 0.03904 0.05021 0.05106 0.06250 0.06574 0.06966 0.07130 0.07143 0.09133 0.09697 0.11208 0.11548 0.12270 0.12516 0.12549 0.12690 0.12866 0.13338 0.13831 0.14268 0.14324 0.14556 0.14629 0.15094 0.15204 0.15232 0.15338 0.15419 0.16557 0.16661 0.16714 0.16785 0.16960 0.17165 0.17209 0.17328 0.17414 0.17507 0.18153 0.18197 0.18353 0.18588 0.18761 0.19051 0.19378 0.20611 0.20921 0.21358 0.21468 0.22395 0.22500 0.22955 0.22988 0.23187 0.23797 0.23921 0.24393 0.25234 0.25338 0.25476 0.25767 0.26495 0.26888 0.27616 0.28369 0.28812 0.28878 0.29305 0.29574 0.30140 0.30458 0.30826 0.30952 0.31072 0.31198 0.32531 0.32765 0.33432 0.33968 0.35440 0.35486 0.36431 0.36703 0.37287 0.37534 0.37799 0.38136 0.39682 0.40489 0.41607 0.43398 0.43510 0.43669 0.45662 0.45747 0.47192 0.49437 0.49573 0.50091 0.50438 0.52606 0.53462 0.53783 0.54436 0.54942 0.55150 0.55798 0.56094 0.59648 0.60145 0.60808 0.61986 0.62242 0.62780 0.72402 0.75295 0.79264 0.81741 0.86052 0.87330 0.87492 0.88353 0.89537 0.90625 0.91079 0.91504 0.91878 0.92263 0.93475 0.93574 0.93588 0.95427 0.95904 0.96638 0.97418 0.98320 0.98561 0.99716 0.99967 1.02447 1.02591 1.04046 1.05439 1.06322 1.07617 1.07816 1.08477 1.08746 1.09486 1.09912 1.10238 1.11071 1.11292 1.12026 1.12056 1.12389 1.12663 1.13663 1.13963 1.14549 1.14669 1.15184 1.15565 1.15929 1.16623 1.16788 1.17125 1.17832 1.19127 1.21443 1.26531 1.27479 1.27626 1.30658 1.31005 1.34328 1.34534 1.36428 1.55013 1.68638 1.69120 5.02016 5.02536 5.09742 5.09994 5.13522 5.14081 5.66303 5.66640 22.49967 22.54485 22.55865 22.56286 22.57441 22.57457 22.58188 22.58206 22.62355 22.64335 22.64378 22.64807 22.65089 22.65331 22.66602 22.66778 31.50919 41.55199 41.55275 143.02644 143.02949 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 59 60 Si Si O O N 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 H H H 1.424487 1.426920 -0.596170 -0.596465 -0.307201 -0.772507 -0.769760 -0.788082 -0.773723 -0.770938 -0.788225 -0.258302 -0.259881 -0.668795 -0.667479 -0.682710 -0.667897 -0.668423 -0.682733 -0.369903 -0.369321 0.228455 0.227295 0.226597 0.227855 0.241635 0.243184 0.227725 0.228507 0.227913 0.226365 0.242477 0.242809 0.204602 0.175225 0.205901 0.173989 0.217045 0.229419 0.216985 0.232652 0.215593 0.216934 0.216399 0.217688 0.226520 0.215975 0.232542 0.217289 0.230435 0.216940 0.216562 0.216885 0.216648 0.226407 0.202144 0.218185 0.219276 0.200741 0.237312 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 Si Si O O N C C C C C C C C C C C C C C C C 1.424487 1.426920 -0.596170 -0.596465 -0.069889 -0.316757 -0.315308 -0.303264 -0.317492 -0.316660 -0.302939 0.121526 0.120009 -0.005346 -0.002299 -0.022104 -0.002092 -0.004486 -0.022793 0.050426 0.050696 0.00000 -6.73393609e-03 -2.20665476e-01 -7.92758977e-01 2.80473406e+02 -2.74288569e-01 2.30100834e+02 -2.53125616e-01 1.62890480e+00 2.00392399e+02 -0.0009 -0.0007 0.0008 5.4210 6.5207 7.4268 9.8472 14.6281 20.5931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4163 14.1759 20.3296 25.7720 34.5880 40.9316 47.1643 50.8498 52.0166 53.7248 58.9316 75.3887 80.5732 84.5431 98.4149 104.2234 109.6131 118.5085 119.9520 133.7349 157.3036 158.6806 161.9733 168.5198 182.2409 185.5672 193.5101 220.7615 224.2286 224.7979 235.8444 241.6282 242.4001 269.1226 287.0297 290.4951 302.2178 349.2348 355.8829 381.7527 382.9255 441.9018 446.5099 563.0333 571.0796 640.1767 640.2248 663.7518 683.9700 685.8932 687.3912 697.8765 738.3228 741.7306 743.6968 743.8933 762.7694 765.2177 808.6012 822.7878 948.0377 948.9505 971.2354 972.1767 979.9123 980.6366 987.1494 987.8602 990.3474 990.9248 999.1327 999.6201 1010.0182 1011.4523 1018.9757 1019.2726 1023.4819 1028.4098 1038.4718 1039.1918 1041.9776 1048.8127 1080.7428 1104.3496 1141.1612 1149.0685 1167.9169 1226.5325 1228.1755 1229.5982 1229.6848 1229.7813 1238.4449 1238.5397 1244.0731 1246.7885 1250.3220 1250.7416 1257.5199 1258.5959 1268.1664 1274.1699 1293.1644 1334.2042 1375.1005 1392.2260 1392.7246 1393.7731 1393.8039 1395.7389 1395.9126 1397.2775 1433.2392 1434.8894 1440.2363 1442.6057 1445.2229 1445.5794 1452.3368 1475.6742 1479.1143 1482.5245 1482.7256 1482.9373 1483.4629 1483.8898 1483.9331 1485.4631 1485.8977 1486.3984 1487.5642 1489.6659 1489.8554 1490.6302 1496.1578 2899.3546 2905.5510 2908.2565 2911.8370 2966.6636 2967.0452 2968.5675 2969.7974 2970.1317 2971.2628 2973.5728 2973.6809 2974.6737 2974.9792 2981.6011 2982.6894 2992.1126 2992.1520 3016.7539 3017.4180 3020.4702 3021.4936 3038.6906 3039.3147 3039.9461 3041.0382 3061.9747 3062.6775 3062.8783 3063.3498 3063.4945 3063.7508 3066.9078 3067.8700 3071.2279 3071.9892 3072.6129 3073.2454 3419.4894 3.2462 3.6181 3.5252 3.7144 2.8341 2.7152 2.6302 3.0826 2.6697 2.8270 1.9576 2.0560 2.6090 2.2584 2.0847 2.9991 2.4033 3.0766 2.4480 1.9160 1.9479 1.6211 2.0805 2.0143 2.1508 1.9794 1.9331 1.6251 1.2905 1.3017 1.6945 1.4682 1.5287 3.8378 3.4879 3.4556 3.3483 3.4462 3.1293 3.1643 3.1254 4.7170 3.2379 3.5722 3.4869 2.2823 2.2866 2.4377 2.0693 1.6065 1.5676 1.3598 4.2926 3.5868 1.4608 1.4397 1.8588 2.1140 1.1053 1.1359 1.1318 1.1379 1.1590 1.1593 1.2974 1.2897 1.3797 1.3781 1.4840 1.5160 1.5686 1.5652 3.3540 5.0075 2.9610 2.9317 2.8161 2.8031 2.4267 2.3966 4.6806 1.9228 2.5653 2.9990 1.5739 3.7283 1.1455 1.3223 1.2838 1.2706 1.2822 1.2777 1.2633 1.2594 1.4065 1.4046 1.4345 1.4417 1.3881 1.3749 1.1240 1.1037 1.2081 1.2619 1.3429 1.1858 1.1838 1.1837 1.1863 1.1870 1.1857 1.4343 1.0768 1.0761 1.0800 1.0780 1.0787 1.0771 1.2275 1.0700 1.0695 1.0473 1.0418 1.0470 1.0425 1.0463 1.0473 1.0438 1.0483 1.0499 1.0529 1.0411 1.0413 1.0841 1.0827 1.0704 1.0704 1.0614 1.0609 1.0568 1.0562 1.0419 1.0474 1.0481 1.0418 1.0378 1.0372 1.0396 1.0406 1.0964 1.0964 1.0596 1.0596 1.0990 1.0990 1.0985 1.0986 1.0940 1.0992 1.0992 1.0920 1.0994 1.1001 1.1001 1.0995 1.0999 1.0999 1.1000 1.0999 1.0997 1.0998 1.0997 1.0997 1.0735 0.0002 0.0004 0.0009 0.0015 0.0020 0.0027 0.0034 0.0047 0.0043 0.0048 0.0040 0.0069 0.0100 0.0095 0.0119 0.0192 0.0170 0.0255 0.0208 0.0202 0.0284 0.0240 0.0322 0.0337 0.0421 0.0402 0.0427 0.0467 0.0382 0.0388 0.0555 0.0505 0.0529 0.1638 0.1693 0.1718 0.1802 0.2476 0.2335 0.2717 0.2700 0.5427 0.3803 0.6672 0.6700 0.5511 0.5522 0.6328 0.5703 0.4453 0.4364 0.3902 1.3787 1.1626 0.4760 0.4694 0.6372 0.7293 0.4258 0.4531 0.5993 0.6037 0.6441 0.6456 0.7340 0.7307 0.7922 0.7924 0.8576 0.8770 0.9226 0.9215 2.0159 3.0183 1.8114 1.7945 1.7380 1.7467 1.5419 1.5249 2.9941 1.2462 1.7654 2.1550 1.2076 2.9004 0.9206 1.1721 1.1410 1.1318 1.1423 1.1385 1.1416 1.1382 1.2826 1.2865 1.3213 1.3288 1.2933 1.2832 1.0651 1.0558 1.1903 1.3234 1.4961 1.3542 1.3529 1.3548 1.3579 1.3624 1.3612 1.6499 1.3033 1.3054 1.3199 1.3218 1.3274 1.3261 1.5254 1.3729 1.3785 1.3562 1.3495 1.3565 1.3517 1.3574 1.3588 1.3571 1.3637 1.3667 1.3728 1.3613 1.3618 1.4193 1.4279 5.3016 5.3244 5.2893 5.2999 5.4800 5.4783 5.4098 5.4428 5.4474 5.4191 5.4063 5.4040 5.4199 5.4264 5.7426 5.7467 5.5893 5.5894 5.8928 5.8956 5.9049 5.9091 5.9517 5.9822 5.9847 5.9498 6.0728 6.0795 6.0808 6.0790 6.0817 6.0831 6.0960 6.0994 6.1115 6.1152 6.1171 6.1197 7.3959 0.0087 0.1052 0.0544 0.0756 0.0621 0.0691 0.0245 0.2240 0.1201 0.1972 1.0089 0.1158 0.1726 1.7167 0.8692 0.3675 0.5365 1.1123 2.5388 0.3283 2.0524 0.3080 1.4493 0.6608 0.1930 16.8190 4.0156 0.8947 0.2182 0.7483 5.5418 4.3761 1.3400 0.1676 0.6237 0.1062 7.9859 1.7918 1.1844 10.1926 22.9681 5.2063 11.4693 0.1091 1.6142 4.3979 11.7446 23.5875 1.9350 21.9800 14.4346 107.5137 127.8347 8.3948 55.8709 47.3866 23.3867 275.1138 1.1827 0.4907 1.8239 2.7614 9.0806 7.4605 0.4920 0.5893 9.7867 11.4069 21.1742 6.0649 2.0806 2.6992 22.1545 392.9812 25.4007 85.7964 13.2251 12.1388 1.9185 3.0040 10.3370 201.9597 83.6052 0.0378 2.3760 106.9225 10.6894 3.8567 0.6300 0.4828 0.3353 0.2146 5.3605 1.9069 11.9478 13.0168 4.0310 3.2241 14.6689 11.6537 0.5988 3.4949 6.0796 0.2107 8.0057 10.1466 9.2449 6.2399 17.5867 5.5547 5.6618 0.2150 3.1541 3.5566 25.1117 20.8633 29.7771 30.3224 35.0983 0.6008 5.2540 7.8044 2.5915 11.6122 3.4247 8.0952 8.2598 7.7976 20.9770 0.8992 4.3320 9.4718 12.2469 3.7962 4.1635 49.0463 110.5353 45.0870 69.6447 14.6036 19.7874 30.7221 26.5966 57.8884 54.9851 34.6177 86.6340 1.6517 6.8603 2.2724 95.1235 11.6616 16.3512 0.3242 1.6765 29.9064 25.0734 0.3797 0.0393 0.1078 78.0791 48.8808 46.2800 73.3715 30.1878 59.9561 72.7318 21.9992 27.9093 51.9570 20.9718 85.5670 46.5353 2.3420 14 14 8 8 7 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 1 1 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.08 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