Gaussian 09 GINC-KIMIK2131 CBGUSER 000070597 EM64L-G09RevD.01 9-Jun-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 268.48109999999986 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19116.inp" -scrdir="/scratch/" chk=000070597.chk nprocshared=8 mem=31GB #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 000070597 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 28 28 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 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 5 6 7 8 5 9 10 11 5 12 13 14 5 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 1.941 1.9063 1.9063 1.9062 1.941 1.9061 1.9062 1.9062 1.941 1.9063 1.906 1.9062 1.9411 1.9063 1.9063 1.9062 1.0932 1.0955 1.0842 1.0841 1.0933 1.0952 1.084 1.0953 1.0932 1.084 1.0935 1.0955 1.0933 1.0954 1.084 1.0954 1.0841 1.0934 1.0933 1.0952 1.0841 1.0931 1.0955 1.0842 1.0841 1.0953 1.0932 1.0952 1.0841 1.0934 1.0931 1.0841 1.0953 1.0955 1.0843 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 2 2 3 1 1 1 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 4 4 4 45 45 46 4 4 4 48 48 49 4 4 4 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 3 4 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 114.3437 114.3478 114.3544 104.1846 104.1809 104.185 114.3467 114.3518 114.3514 104.1771 104.1913 104.1773 114.3493 114.3472 114.3556 104.1864 104.1716 104.1853 114.3523 114.3477 114.3537 104.1789 104.184 104.1786 109.4644 109.4755 109.4716 109.4712 109.4708 109.4737 110.193 108.4399 114.6008 106.5278 109.4247 107.3028 114.6048 109.9662 108.7667 109.4008 107.3072 106.4475 114.5969 108.7353 110.0849 107.3047 109.3398 106.4272 114.6774 110.0017 108.5255 109.3578 107.3495 106.586 110.0056 108.5195 114.6766 106.597 109.356 107.3437 108.5194 114.6787 109.9997 107.3479 106.5952 109.3577 109.9673 108.7714 114.6037 106.4463 109.3995 107.3049 110.199 108.4445 114.6035 106.5325 109.4162 107.2933 114.5977 108.7354 110.0864 107.2937 109.3518 106.4229 108.7643 114.6092 109.9598 107.3026 106.4566 109.4013 110.0844 114.5907 108.7363 109.3514 106.4304 107.296 108.4401 114.5962 110.1936 107.2981 106.5372 109.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 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 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 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 2 3 4 2 3 4 2 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 4 1 3 4 1 3 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 4 1 2 4 1 2 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 2 3 1 2 3 1 2 3 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 59.9973 -60.0011 179.993 -59.9996 -179.998 59.996 179.9945 59.9961 -60.0099 87.0361 -156.7229 -36.8895 -147.4365 -31.1955 88.6379 -38.4969 77.7441 -162.4225 -36.9102 86.806 -156.988 -162.435 -38.7188 77.4873 88.6284 -147.6553 -31.4493 36.8551 156.9016 -86.8686 162.3813 -77.5722 38.6576 -88.6795 31.3671 147.5969 179.995 -60.004 59.9988 60.0026 -179.9964 -59.9936 -59.9938 60.0072 -179.9899 -36.1562 87.5852 -156.1607 89.3727 -146.8859 -30.6318 -161.695 -37.9537 78.3004 87.5905 -156.1434 -36.151 -37.9352 78.3309 -161.6767 -146.8777 -30.6116 89.3807 -156.1203 -36.1214 87.6192 -30.5844 89.4145 -146.8449 78.3477 -161.6534 -37.9128 60.0002 -59.9941 -179.9951 -179.9965 60.0093 -59.9918 -59.9897 -179.9839 60.015 86.755 -157.0371 -36.9596 -38.7766 77.4314 -162.4912 -147.7138 -31.5059 88.5716 87.0395 -156.7079 -36.8816 -147.4276 -31.175 88.6513 -38.5005 77.7521 -162.4216 36.8895 156.9225 -86.852 -88.6377 31.3953 147.6209 162.4242 -77.5428 38.6828 179.9984 -60.0099 59.9913 60.0025 179.9942 -60.0046 -59.9941 59.9976 179.9989 -157.0028 -36.9299 86.7852 -31.4744 88.5986 -147.6864 77.4573 -162.4698 -38.7547 -86.8444 36.8896 156.9216 147.6242 -88.6418 31.3902 38.6885 162.4226 -77.5455 -156.7338 -36.9093 87.0134 -31.1948 88.6297 -147.4476 77.7371 -162.4385 -38.5158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 83082 LenC2= 16927 LenP2D= 49220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.07D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00161 0.00500 0.00657 0.00678 0.00683 0.00684 0.00685 0.00686 0.00687 0.00689 0.00689 0.02039 0.02181 0.02404 0.03794 0.04307 0.04346 0.04424 0.04552 0.04764 0.04850 0.04870 0.05138 0.05277 0.05390 0.05418 0.05444 0.05446 0.05453 0.05460 0.05464 0.05471 0.05507 0.05517 0.05539 0.05590 0.05721 0.05987 0.06001 0.06006 0.06008 0.06011 0.06017 0.06025 0.06051 0.06082 0.06101 0.06235 0.06387 0.06531 0.06734 0.08341 0.08995 0.09669 0.11070 0.13648 0.14341 0.14455 0.14518 0.14724 0.14848 0.15548 0.15656 0.15756 0.15880 0.15929 0.15950 0.15963 0.15982 0.15993 0.15993 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16028 0.16050 0.16074 0.16107 0.16140 0.16160 0.16221 0.16357 0.16436 0.16818 0.17773 0.19083 0.19145 0.19206 0.19215 0.19237 0.19259 0.19261 0.19279 0.19286 0.19302 0.19344 0.19414 0.21659 0.23641 0.24823 0.26799 0.27892 0.34159 0.34173 0.34181 0.34183 0.34191 0.34193 0.34202 0.34206 0.34208 0.34212 0.34216 0.34249 0.34361 0.34399 0.34428 0.34435 0.34443 0.34452 0.34516 0.34610 0.34657 0.34726 0.34756 0.34959 0.35270 0.35490 0.35499 0.35517 0.35557 0.35580 0.35608 0.35911 0.36124 0.36306 0.36611 0.38325 RFO step: Lambda=-9.65153221D-07. 1 2 3 0.00248885 0.00000276 0.00000000 0.00000221 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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-0.00193 -0.00186 -0.00287 -0.00247 -0.00241 0.00145 0.00160 0.00146 0.00082 0.00097 0.00082 0.00033 0.00049 0.00034 -0.00248 -0.00271 -0.00259 -0.00133 -0.00156 -0.00144 -0.00085 -0.00107 -0.00095 -0.00018 -0.00121 0.00029 0.00012 -0.00091 0.00059 -0.00102 -0.00205 -0.00055 -0.00180 -0.00176 -0.00174 -0.00263 -0.00259 -0.00256 -0.00131 -0.00128 -0.00125 0.00273 0.00231 0.00219 0.00285 0.00243 0.00231 0.00307 0.00265 0.00253 0.00201 0.00205 0.00155 0.00177 0.00181 0.00131 0.00214 0.00218 0.00169 3.72188 3.63921 3.63809 3.63838 3.71725 3.63759 3.63697 3.63826 3.71336 3.63945 3.63970 3.63826 3.71955 3.64020 3.63890 3.63899 2.08598 2.09274 2.08436 2.08386 2.08655 2.09251 2.08630 2.09243 2.08404 2.08427 2.08642 2.09255 2.08622 2.09260 2.08382 2.09252 2.08445 2.08602 2.08704 2.09275 2.08405 2.08618 2.09270 2.08427 2.08609 2.09257 2.08439 2.09260 2.08402 2.08624 2.08424 2.08639 2.09272 2.09253 2.08416 2.08617 1.97912 1.98252 1.97430 1.83661 1.83634 1.84099 1.98134 1.97545 1.97473 1.83949 1.83738 1.84207 1.98040 1.97939 1.97967 1.83305 1.84062 1.83629 1.98188 1.98156 1.97768 1.83456 1.83635 1.83717 1.90960 1.91173 1.90895 1.91273 1.90885 1.91193 1.96707 1.88263 1.96049 1.87574 1.89290 1.88128 1.95900 1.96670 1.88217 1.89246 1.88271 1.87731 1.96596 1.88582 1.95567 1.87824 1.89211 1.88277 1.96033 1.96468 1.88328 1.89332 1.88169 1.87698 1.96386 1.88646 1.95847 1.87755 1.89224 1.88189 1.88630 1.95688 1.96614 1.88261 1.87735 1.89121 1.96498 1.88356 1.96292 1.87511 1.89161 1.88194 1.96684 1.88328 1.96110 1.87595 1.89205 1.88087 1.96602 1.88511 1.95966 1.87730 1.89107 1.88114 1.88130 1.96069 1.96789 1.88133 1.87582 1.89304 1.96218 1.96534 1.88217 1.89216 1.88174 1.87661 1.88393 1.95903 1.96640 1.88201 1.87665 1.89228 1.35987 -0.73713 -2.83275 -0.73597 -2.83297 1.35459 -2.83397 1.35221 -0.74341 1.14522 -3.07012 -0.99935 -2.96102 -0.89318 1.17759 -1.02118 1.04666 3.11743 -0.98195 1.16062 -3.05332 3.12643 -1.01418 1.05507 1.18991 -2.95071 -0.88146 1.15505 -3.05578 -0.98398 -2.95868 -0.88632 1.18548 -1.02196 1.05039 3.12220 -2.83791 -0.74152 1.35465 1.34927 -2.83753 -0.74136 -0.74523 1.35116 -2.83586 -0.99346 1.14973 -3.06507 1.17803 -2.96196 -0.89358 3.12064 -1.01935 1.04903 1.15637 -3.05617 -0.98337 -1.01882 1.05183 3.12463 -2.95810 -0.88745 1.18535 -3.08050 -1.00787 1.13102 -0.90726 1.16537 -2.97893 1.03351 3.10614 -1.03815 1.35433 -0.74076 -2.83505 -2.83911 1.34899 -0.74531 -0.74563 -2.84072 1.34817 1.14462 -3.07214 -0.99851 -1.02664 1.03978 3.11341 -2.96154 -0.89512 1.17851 1.13940 -3.07540 -1.00435 -2.97188 -0.90349 1.16756 -1.03388 1.03451 3.10556 1.12589 -3.08654 -1.01484 -1.05159 1.01916 3.09086 -2.98419 -0.91343 1.15827 -2.83241 -0.74139 1.35528 1.35630 -2.83586 -0.73920 -0.73848 1.35255 -2.83397 -3.04729 -0.97720 1.16834 -0.87130 1.19879 -2.93886 1.06350 3.13359 -1.00406 -0.99118 1.15238 -3.06323 3.11581 -1.02381 1.04377 1.18159 -2.95803 -0.89045 -3.07801 -1.00636 1.13578 -0.90297 1.16868 -2.97238 1.02996 3.10161 -1.03944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000031 0.009980 0.002489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515139e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 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 5 6 7 8 5 9 10 11 5 12 13 14 5 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 1.9698 1.9257 1.925 1.9255 1.9675 1.9248 1.9245 1.9252 1.9649 1.9258 1.9259 1.9253 1.9683 1.9261 1.9257 1.9256 1.1038 1.1074 1.103 1.1026 1.1041 1.1073 1.104 1.1073 1.1028 1.1028 1.1041 1.1074 1.104 1.1074 1.1026 1.1073 1.103 1.1039 1.1044 1.1075 1.1028 1.104 1.1074 1.103 1.1039 1.1073 1.103 1.1073 1.1028 1.104 1.1029 1.1042 1.1074 1.1074 1.1029 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 2 2 3 1 1 1 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 4 4 4 45 45 46 4 4 4 48 48 49 4 4 4 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 3 4 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 113.3546 113.6325 113.149 105.272 105.1446 105.4722 113.4988 113.1956 113.1496 105.3892 105.2811 105.5503 113.5022 113.3642 113.4277 105.0584 105.4909 105.1608 113.5373 113.5835 113.3189 105.1069 105.2572 105.1815 109.4344 109.5383 109.4434 109.5462 109.3531 109.5117 112.6543 107.8549 112.3821 107.4876 108.4494 107.7883 112.2483 112.682 107.8469 108.4513 107.8437 107.5549 112.6792 108.0295 112.0551 107.6131 108.3928 107.8707 112.3376 112.566 107.9 108.4817 107.797 107.5424 112.5086 108.0822 112.2443 107.5775 108.4259 107.7952 108.0862 112.1386 112.6319 107.8444 107.5632 108.3715 112.5483 107.9227 112.5027 107.4338 108.4019 107.8054 112.6424 107.9028 112.4136 107.5015 108.4061 107.7489 112.6713 108.0118 112.2583 107.557 108.3431 107.7848 107.8155 112.3399 112.726 107.777 107.4787 108.4766 112.4167 112.6679 107.8117 108.3994 107.8096 107.5122 107.9333 112.2983 112.6247 107.8075 107.527 108.4339 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 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 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 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 2 3 4 2 3 4 2 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 4 1 3 4 1 3 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 4 1 2 4 1 2 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 2 3 1 2 3 1 2 3 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 77.9251 -42.1853 -162.2589 -42.2147 -162.3251 77.6013 -162.4643 77.4253 -42.6483 65.4439 -176.0962 -57.4265 -169.7692 -51.3093 67.3605 -58.6452 59.8147 178.4844 -56.1693 66.6226 -174.8231 179.2182 -57.9899 60.5645 68.3278 -168.8803 -50.326 66.2791 -174.977 -56.2872 -169.5016 -50.7576 67.9321 -58.5206 60.2233 178.913 -162.654 -42.5484 77.4746 77.2712 -162.6233 -42.6003 -42.7563 77.3493 -162.6277 -56.8318 65.9805 -175.515 67.5798 -169.608 -51.1035 178.8917 -58.296 60.2085 66.4106 -174.9573 -56.2142 -58.1913 60.4407 179.1839 -169.3121 -50.68 68.0632 -176.4152 -57.6718 64.894 -51.9186 66.8247 -170.6095 59.2786 178.022 -59.4122 77.5688 -42.4733 -162.3993 -162.6646 77.2933 -42.6327 -42.8184 -162.8605 77.2135 65.7009 -175.9245 -57.1179 -58.689 59.6856 178.4922 -169.5194 -51.1448 67.6618 65.1998 -176.299 -57.6282 -170.3231 -51.8219 66.8489 -59.2564 59.2448 177.9157 64.6511 -176.6907 -57.9976 -60.1752 58.483 177.1761 -170.9328 -52.2746 66.4185 -162.2749 -42.409 77.6352 77.703 -162.4311 -42.3869 -42.2531 77.6128 -162.343 -174.494 -55.8885 67.0402 -49.7716 68.8339 -168.2374 61.0092 179.6147 -57.4566 -56.9469 65.8941 -175.6356 178.3597 -58.7993 59.6711 67.5247 -169.6343 -51.164 -176.472 -57.7776 64.9861 -51.8379 66.8565 -170.3798 58.8897 177.5841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 268.48109999999986 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118578 0.3118539 0.3118348 -9.85772 -9.85770 -9.85768 -9.85745 -9.85744 -9.85741 -9.85705 -9.85704 -9.85704 -9.85696 -9.85693 -9.85693 -5.05474 -5.05459 -5.05457 -5.05455 -3.46543 -3.46527 -3.46524 -3.46523 -3.46493 -3.46493 -3.46483 -3.46480 -3.46480 -3.46473 -3.46471 -3.46470 -0.66671 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0.16148 0.13666 -0.24020 -0.47452 -0.02328 -0.43840 0.11046 -0.07509 0.12575 0.19444 0.17083 -0.17772 0.25081 0.27992 -0.14001 -0.55575 -0.49392 0.08399 -0.21842 -0.53269 0.45895 -0.63527 0.05076 -0.16472 -0.11861 0.05163 0.04393 -0.11748 -0.21860 -0.21065 0.31853 -0.44712 0.22137 -0.18571 -0.06756 0.19543 0.07109 0.28258 0.23829 -0.09035 -0.29908 -0.12421 0.15832 -0.05121 -0.06131 0.01699 0.08842 0.30836 0.22627 -0.23547 0.30329 0.13802 -0.00768 0.39827 0.44023 0.56811 -0.59366 -0.27393 -0.09432 -0.21890 0.33545 0.28279 0.24543 0.28588 -0.91309 0.18688 -0.68101 0.70680 -0.81988 0.20838 0.43554 -0.07979 -0.44345 -0.02497 0.06641 -0.00088 -0.08192 -0.45190 0.36712 0.14064 0.20366 -0.92544 -0.59165 0.74528 -0.12113 0.57543 0.89022 0.50013 0.09011 -0.18252 -0.14515 -0.47113 -0.23071 0.64987 0.35707 0.49118 -0.29827 -0.64252 -0.46595 0.33403 0.17199 -0.24342 0.01503 0.05537 -0.11076 0.05964 -0.03398 0.14910 -0.05872 -0.06163 -0.02166 0.11359 0.05982 0.16741 0.09965 -0.04837 -0.10278 0.07231 0.05906 0.04561 -0.10740 0.02000 -0.01395 -0.02508 0.02412 -0.00174 -0.04632 0.01056 -0.08189 0.06838 -0.02195 0.00666 -0.01338 -0.02528 0.00883 0.01224 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 -0.0011 -0.0291 0.0277 0.0401 -143.7746 -143.7668 -143.7661 0.0011 -0.0022 -0.0076 -0.0055 0.0024 0.0031 0.0011 -0.0022 -0.0076 10.6216 -0.4276 -7.7372 -5.4347 12.2724 0.7896 -5.2098 -12.2033 7.2854 -3.9119 -2646.6172 -2635.6095 -2632.1871 -11.0937 10.5983 16.6176 2.6596 -18.1251 2.0926 -873.7228 -876.8066 -887.8352 -4.6410 7.4866 -5.5446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.48109999999986 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3074444 0.3073055 0.3070756 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= 272 273 273 273 273 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 83082 LenC2= 16899 LenP2D= 49008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 272 272 273 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1672.65004928636 -1672.98402999452 -0.333980708159 -1673.60451437670 -0.620484382183 -1673.59784120124 0.006673175460 -1673.61188555001 -0.014044348767 -1673.61209231597 -0.000206765956 -1673.61209839592 -0.000006079955 -1673.61301554803 -0.000917152111 -1673.61301912706 -0.000003579029 -1673.61301907095 0.000000056114 -1673.61301926184 -0.000000190891 -1673.61301927996 -0.000000018121 -1673.61301928195 -0.000000001990 -1673.61301928199 -0.000000000045 -1673.61301928196 0.000000000035 -1673.61301928 15 1.667725938145e+03 -8.131316158551e+03 2.700029369269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28967801e-04 -1.14321116e-02 1.08863512e-02 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 14 14 14 14 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001397012 -0.002290266 -0.005483271 0.000266509 -0.003216197 0.003346178 -0.005472358 0.002895571 -0.000278548 0.004160232 0.004036303 0.001177505 -0.000319017 0.000454376 0.000112203 0.000981080 0.002215769 -0.005338171 -0.003999445 -0.002013868 0.000095319 -0.004881091 -0.002027725 -0.000739992 -0.004146579 -0.002762074 0.000374302 0.000616313 0.001050274 0.004631332 0.003084321 -0.003704314 -0.000217210 0.000777237 0.001346954 0.004231594 -0.002128049 0.004291039 -0.003262458 0.000758347 0.002503342 0.004414316 0.002943434 -0.003339010 -0.000766796 0.003910741 -0.003228891 -0.001078147 0.001629359 0.005086164 -0.002211596 -0.006200587 0.004768865 0.000103511 0.000668331 -0.004803979 -0.006353957 -0.003253977 -0.003729620 0.008642228 0.009778935 -0.000651271 0.002674286 -0.000381437 -0.007543687 0.003292128 -0.002168011 0.001230670 -0.007477595 0.006882649 0.007434373 0.000551142 0.000432773 -0.005236572 -0.005761826 -0.005471031 0.006024126 -0.000450419 0.006857578 0.007366101 0.000795412 -0.004536264 0.004201248 0.004637568 0.001842525 -0.007442244 0.002528340 0.007914228 0.000156520 0.000955897 -0.004191121 -0.005218132 0.004656114 0.001732159 -0.002024331 -0.009673931 0.001447542 -0.002891151 0.007446530 -0.007878277 0.006114561 -0.001661074 -0.003262567 -0.005044448 -0.005127322 -0.002726941 -0.004596800 0.006266985 -0.002523180 0.007461537 -0.000936108 -0.003586781 -0.007659662 -0.005697434 0.006265012 0.004655882 0.000724816 -0.007205862 0.003161766 0.001668788 0.004338280 -0.006055745 0.006564206 0.001654403 -0.001838706 -0.009729939 -0.006922915 0.002746486 0.002299079 0.006278045 0.005158633 -0.000736878 0.005455083 0.004262620 -0.003715750 -0.006516428 0.004061209 0.006663720 0.002245034 -0.004580464 0.006311172 -0.000269124 -0.001387658 -0.008065797 -0.007787472 0.006077878 -0.001817434 0.006567250 0.002801165 0.003133778 0.006636555 0.003560837 0.002910983 -0.002144697 -0.009226814 0.002762984 0.000452242 -0.002610638 -0.007390762 0.009778935 0.004482577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1673.64399314552 -1673.64401897236 -0.000025826841 -1673.64401856839 0.000000403971 -1673.64401921185 -0.000000643456 -1673.64401921274 -0.000000000889 -1673.64401921370 -0.000000000962 -1673.64401921368 0.000000000015 -1673.64401921 7 1.666575652504e+03 -8.094944065390e+03 2.682474610799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.438920 -65.438835 -65.438636 -65.438627 -9.877002 -9.865065 -9.864810 -9.864806 -9.864793 -9.864773 -9.864769 -9.864731 -9.864713 -9.864712 -9.864690 -9.864662 -9.864544 -5.057540 -5.057446 -5.057315 -5.057283 -3.468298 -3.468194 -3.468069 -3.468024 -3.467870 -3.467861 -3.467777 -3.467776 -3.467639 -3.467635 -3.467619 -3.467607 -0.659547 -0.637244 -0.637149 -0.637108 -0.607977 -0.607850 -0.607734 -0.603452 -0.603411 -0.599579 -0.599515 -0.599497 -0.574017 -0.416689 -0.416623 -0.416530 -0.391533 -0.376685 -0.376653 -0.376577 -0.370395 -0.370332 -0.364560 -0.364194 -0.364141 -0.348504 -0.341974 -0.341912 -0.341867 -0.337631 -0.337588 -0.337487 -0.336415 -0.329814 -0.329706 -0.329582 -0.328580 -0.328514 -0.322106 -0.322038 -0.321977 -0.281531 -0.281493 -0.281449 -0.260923 -0.260862 -0.249358 -0.249267 -0.249173 -0.227940 -0.227651 -0.227619 0.038835 0.040837 0.044143 0.044323 0.053468 0.053575 0.053748 0.077231 0.077332 0.077634 0.083691 0.083814 0.083898 0.105773 0.106236 0.106634 0.109590 0.130997 0.131107 0.133201 0.136628 0.136768 0.137166 0.149205 0.149364 0.149449 0.151191 0.151393 0.151968 0.157019 0.157446 0.158349 0.164732 0.164905 0.178245 0.178503 0.178849 0.192019 0.192607 0.193380 0.211514 0.211899 0.212091 0.213354 0.220247 0.220443 0.220774 0.221529 0.221906 0.253014 0.253161 0.253468 0.274982 0.275149 0.275297 0.278452 0.278540 0.286769 0.295700 0.296067 0.296153 0.300574 0.300768 0.301004 0.303044 0.303168 0.338774 0.339319 0.339597 0.357623 0.368402 0.368718 0.368894 0.413961 0.414525 0.415264 0.427032 0.427683 0.428558 0.440575 0.445208 0.445382 0.445782 0.494432 0.495002 0.496058 0.502519 0.514238 0.514626 0.540935 0.541296 0.541784 0.556385 0.557115 0.557539 0.590209 0.590678 0.592936 0.673779 0.674352 0.675265 0.717746 0.719348 0.719996 0.762668 0.762961 0.763866 0.889593 0.890044 0.891194 0.896372 0.938306 0.952244 0.952500 0.966978 0.967467 0.967919 1.008157 1.008448 1.009147 1.052695 1.052969 1.053501 1.059724 1.086452 1.086725 1.119627 1.120293 1.120633 1.129259 1.129485 1.129721 1.150602 1.165505 1.166084 1.166127 1.176011 1.177119 1.177347 1.183345 1.183636 1.223980 1.225134 1.226728 1.254759 1.255083 1.256796 1.273255 1.274829 1.297865 1.310492 1.311864 1.313347 1.351932 1.353586 1.354619 5.024979 5.025484 5.026426 5.099423 5.099601 5.117817 5.118287 5.118761 5.152510 5.153771 5.154490 5.231151 5.616672 5.718995 5.719470 5.720491 22.593316 22.616698 22.616861 22.617345 22.631361 22.631388 22.637338 22.637627 22.637988 22.652363 22.652472 22.652722 22.700011 142.944017 143.090951 143.091552 143.092729 92.155758 92.155761 92.155739 92.155763 15.960725 15.955562 15.955413 15.955754 15.955583 15.955554 15.955583 15.955603 15.955559 15.955595 15.955620 15.955599 15.955624 13.059984 13.059993 13.059893 13.059917 12.095106 12.095285 12.095187 12.095511 12.095535 12.095531 12.095568 12.095561 12.095425 12.095411 12.095612 12.095574 1.203475 1.269682 1.269576 1.269290 1.285748 1.285879 1.285855 1.311059 1.311146 1.342071 1.341872 1.341740 1.383234 1.432791 1.432305 1.432759 1.036574 0.860938 0.861006 0.861430 0.854561 0.854764 0.862962 0.863998 0.864036 1.245023 0.983248 0.982245 0.982971 0.992549 0.993047 0.992784 0.967641 1.019323 1.020043 1.020492 1.017093 1.017469 1.056190 1.056448 1.056740 1.205285 1.205350 1.204898 1.280897 1.280957 1.336839 1.336638 1.336352 1.381411 1.380653 1.380603 1.482104 1.228089 1.160899 1.160984 1.451595 1.451249 1.447724 0.964295 0.969087 0.968076 1.391541 1.386205 1.379875 1.004077 1.004508 1.004867 1.390808 0.977884 0.977254 1.097513 1.096951 1.094336 1.090651 1.194647 1.205084 1.194214 1.196582 1.190953 1.180371 1.138478 1.120489 1.096303 1.108404 1.107808 0.989408 0.985986 0.976127 1.206372 1.197974 1.196660 1.030479 1.014577 1.019896 1.610797 1.342579 1.346105 1.331664 1.316927 1.320468 1.434760 1.436623 1.434001 1.654952 1.660137 1.659083 1.226031 1.227741 1.959696 1.844600 1.850114 1.857330 1.613904 1.625980 1.625257 1.184445 1.196765 1.397109 1.394751 1.396414 1.209729 1.607595 1.613402 1.612007 1.732833 1.719269 1.737856 1.454714 1.456855 1.439061 1.341631 1.754335 1.769027 1.755960 1.964552 1.974334 1.983645 2.199945 2.070327 2.075002 2.242950 2.241696 2.241277 2.465900 2.459146 2.446386 2.424866 2.421369 2.686561 2.128025 2.128595 2.131077 2.135018 2.137061 2.138460 2.354262 2.354688 2.357049 2.832553 2.832148 2.835053 2.748781 3.147001 3.129200 3.129116 3.131702 3.132670 3.138857 3.140745 3.139415 3.140282 2.668440 2.670362 2.668167 2.774747 2.611301 2.611048 2.627096 2.626772 2.627185 2.682932 2.684311 2.681224 2.874337 2.719829 2.720862 2.720110 2.651368 2.649895 2.651376 2.668161 2.667752 2.637753 2.637363 2.636504 2.642410 2.642590 2.643885 2.689051 2.689490 2.772266 2.762916 2.763153 2.764748 2.696674 2.697353 2.698307 9.740680 9.740079 9.741681 9.710702 9.710807 9.746719 9.749245 9.749733 9.786920 9.785489 9.786178 10.197733 21.764581 22.142595 22.143066 22.142711 57.392516 57.397688 57.397663 57.397599 57.390100 57.390080 57.392618 57.392622 57.392664 57.391139 57.391157 57.391165 57.402771 369.825231 369.988303 369.988817 369.990031 1.666575652504D+03 PT14291.700S Fri Jun 9 03:38:20 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74953 1.22056 0.89673 1.08388 0.78818 0.28744 1.97474 1.97464 1.97336 0.01032 0.01046 0.01134 0.44004 0.43655 0.41594 0.09557 0.11150 0.09597 0.74953 1.22056 0.89676 1.08384 0.78714 0.28987 1.97495 1.97384 1.97397 0.01022 0.01100 0.01091 0.44220 0.42411 0.42625 0.09923 0.08662 0.08818 0.74953 1.22056 0.89673 1.08388 0.78807 0.28773 1.97424 1.97373 1.97478 0.01075 0.01106 0.01030 0.42935 0.42269 0.44049 0.11341 0.09926 0.09084 0.74953 1.22056 0.89673 1.08388 0.78817 0.28758 1.97310 1.97476 1.97487 0.01151 0.01033 0.01029 0.41227 0.43962 0.44053 0.08678 0.09716 0.11951 1.17435 0.81421 0.62385 1.16309 0.87567 0.87585 0.87582 0.44543 0.44312 0.44358 1.17413 0.81431 0.70160 0.86203 0.93784 0.91436 0.92004 0.27629 0.24665 0.24169 1.17413 0.81430 0.70230 0.85689 0.93438 0.92781 0.90889 0.25857 0.26626 0.24920 1.17413 0.81430 0.70206 0.85663 0.91670 0.93392 0.92085 0.23769 0.25151 0.27165 1.17413 0.81430 0.70178 0.86303 0.91860 0.92018 0.93326 0.25046 0.24591 0.28310 1.17413 0.81430 0.70180 0.86293 0.92130 0.92497 0.92585 0.25000 0.27768 0.25167 1.17413 0.81430 0.70180 0.86290 0.94542 0.91901 0.90761 0.28015 0.25507 0.24413 1.17413 0.81430 0.70231 0.85685 0.93593 0.92030 0.91482 0.28959 0.24003 0.24432 1.17413 0.81431 0.70160 0.86202 0.91398 0.91937 0.93908 0.23606 0.24940 0.27902 1.17413 0.81430 0.70209 0.85647 0.90840 0.92518 0.93781 0.23290 0.27139 0.25639 1.17413 0.81430 0.70231 0.85682 0.91659 0.91349 0.94093 0.25601 0.24970 0.26824 1.17413 0.81430 0.70207 0.85655 0.91737 0.92955 0.92455 0.23980 0.26777 0.25319 1.17413 0.81431 0.70160 0.86196 0.91987 0.93895 0.91347 0.26753 0.25941 0.23766 0.51033 0.25489 0.50783 0.24360 0.51427 0.20810 0.51444 0.20966 0.51038 0.25002 0.50854 0.24976 0.51425 0.20860 0.50831 0.25017 0.51049 0.25472 0.51451 0.20789 0.51022 0.25032 0.50803 0.24342 0.51029 0.25020 0.50807 0.24337 0.51451 0.20790 0.50805 0.24338 0.51449 0.20794 0.51026 0.25023 0.51037 0.25007 0.50853 0.24976 0.51445 0.20969 0.51039 0.25474 0.50783 0.24355 0.51426 0.20814 0.51423 0.20866 0.50830 0.25020 0.51050 0.25468 0.50854 0.24974 0.51443 0.20972 0.51034 0.25012 0.51053 0.25463 0.51422 0.20869 0.50832 0.25018 0.50785 0.24353 0.51422 0.20824 0.51036 0.25480 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 Si Si Si Si C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.423258 1.450832 1.422608 1.422828 -1.734969 -1.088927 -1.092736 -1.079444 -1.104746 -1.104646 -1.104517 -1.092581 -1.088960 -1.079066 -1.092526 -1.079285 -1.088881 0.234774 0.248567 0.277634 0.275894 0.239597 0.241706 0.277142 0.241521 0.234795 0.277600 0.239461 0.248547 0.239510 0.248563 0.277590 0.248572 0.277567 0.239513 0.239563 0.241706 0.275863 0.234869 0.248625 0.277596 0.277111 0.241505 0.234817 0.241729 0.275852 0.239542 0.234842 0.277088 0.241495 0.248621 0.277538 0.234841 0.00000 -9.86506 -9.86481 -9.86481 -9.86479 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0.19338 0.21151 0.21190 0.21209 0.21335 0.22025 0.22044 0.22077 0.22153 0.22191 0.25301 0.25316 0.25347 0.27498 0.27515 0.27530 0.27845 0.27854 0.28677 0.29570 0.29607 0.29615 0.30057 0.30077 0.30100 0.30304 0.30317 0.33877 0.33932 0.33960 0.35762 0.36840 0.36872 0.36889 0.41396 0.41452 0.41526 0.42703 0.42768 0.42856 0.44057 0.44521 0.44538 0.44578 0.49443 0.49500 0.49606 0.50252 0.51424 0.51463 0.54093 0.54130 0.54178 0.55638 0.55711 0.55754 0.59021 0.59068 0.59294 0.67378 0.67435 0.67527 0.71775 0.71935 0.72000 0.76267 0.76296 0.76387 0.88959 0.89004 0.89119 0.89637 0.93831 0.95224 0.95250 0.96698 0.96747 0.96792 1.00816 1.00845 1.00915 1.05269 1.05297 1.05350 1.05972 1.08645 1.08673 1.11963 1.12029 1.12063 1.12926 1.12949 1.12972 1.15060 1.16551 1.16608 1.16613 1.17601 1.17712 1.17735 1.18335 1.18364 1.22398 1.22513 1.22673 1.25476 1.25508 1.25680 1.27325 1.27483 1.29787 1.31049 1.31186 1.31335 1.35193 1.35359 1.35462 5.02498 5.02548 5.02643 5.09942 5.09960 5.11782 5.11829 5.11876 5.15251 5.15377 5.15449 5.23115 5.61667 5.71900 5.71947 5.72049 22.59332 22.61670 22.61686 22.61734 22.63136 22.63139 22.63734 22.63763 22.63799 22.65236 22.65247 22.65272 22.70001 142.94402 143.09095 143.09155 143.09273 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -65.43892 -65.43883 -65.43864 -65.43863 -9.87700 -9.86506 -9.86481 -9.86481 -9.86479 -9.86477 -9.86477 -9.86473 -9.86471 -9.86471 -9.86469 -9.86466 -9.86454 -5.05754 -5.05745 -5.05732 -5.05728 -3.46830 -3.46819 -3.46807 -3.46802 -3.46787 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0.29570 0.29607 0.29615 0.30057 0.30077 0.30100 0.30304 0.30317 0.33877 0.33932 0.33960 0.35762 0.36840 0.36872 0.36889 0.41396 0.41452 0.41526 0.42703 0.42768 0.42856 0.44057 0.44521 0.44538 0.44578 0.49443 0.49500 0.49606 0.50252 0.51424 0.51463 0.54093 0.54130 0.54178 0.55638 0.55711 0.55754 0.59021 0.59068 0.59294 0.67378 0.67435 0.67527 0.71775 0.71935 0.72000 0.76267 0.76296 0.76387 0.88959 0.89004 0.89119 0.89637 0.93831 0.95224 0.95250 0.96698 0.96747 0.96792 1.00816 1.00845 1.00915 1.05269 1.05297 1.05350 1.05972 1.08645 1.08673 1.11963 1.12029 1.12063 1.12926 1.12949 1.12972 1.15060 1.16551 1.16608 1.16613 1.17601 1.17712 1.17735 1.18335 1.18364 1.22398 1.22513 1.22673 1.25476 1.25508 1.25680 1.27325 1.27483 1.29787 1.31049 1.31186 1.31335 1.35193 1.35359 1.35462 5.02498 5.02548 5.02643 5.09942 5.09960 5.11782 5.11829 5.11876 5.15251 5.15377 5.15449 5.23115 5.61667 5.71900 5.71947 5.72049 22.59332 22.61670 22.61686 22.61734 22.63136 22.63139 22.63734 22.63763 22.63799 22.65236 22.65247 22.65272 22.70001 142.94402 143.09095 143.09155 143.09273 0.40235 0.00246 0.00071 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11246 -0.00511 -0.00204 -0.00238 0.00017 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00749 0.00991 -0.00019 -0.00221 -0.00040 -0.00040 0.00163 0.00000 0.00001 -0.00018 -0.00008 0.00017 0.00471 -0.00622 0.01931 -0.00368 0.00632 -0.00039 -0.00201 0.00023 -0.00003 0.00002 -0.00002 -0.00005 -0.00005 -0.00656 0.00059 0.00061 0.00027 -0.00117 0.00234 0.00141 -0.00048 0.00038 0.00027 0.00006 -0.00006 0.00004 -0.00009 0.00002 0.00002 -0.00028 0.00111 0.00212 0.00000 -0.00001 0.00005 -0.00002 -0.00003 -0.00092 -0.00194 -0.00166 -0.00484 -0.00243 0.00031 -0.00003 -0.00992 -0.00512 -0.00510 -0.00117 0.00281 -0.00046 -0.00132 0.00845 -0.00595 0.00338 -0.00044 0.00033 0.01052 -0.00031 -0.00015 -0.00336 -0.00596 -0.00098 -0.00045 0.00011 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0.05383 -0.23802 0.17551 0.19951 0.01845 -0.21684 -0.15106 -0.53221 -0.02007 -0.00880 -0.56007 0.18851 -0.61164 0.02156 0.27226 0.83607 0.08273 -0.25713 -0.65191 -0.17270 -0.00685 0.38888 0.26451 -0.62707 -0.19091 0.30930 0.45754 0.05261 -0.38090 0.11815 0.04631 -0.10672 0.27333 -0.75176 0.21032 -0.09898 0.55144 0.48859 0.21277 -0.48921 0.60483 -1.10472 -0.68042 -1.07790 0.00858 -0.97990 0.10410 -0.10254 0.15360 -0.28491 0.07133 -1.23242 0.44095 0.74265 -0.38860 -0.02190 -0.13456 -0.15525 0.11125 -0.02832 -0.05742 -0.07785 0.00828 -0.01027 0.16560 0.05817 0.10264 -0.06748 0.03648 -0.06030 0.02323 0.03806 0.04718 -0.09617 0.01921 -0.05467 0.01072 0.04350 0.06554 -0.07154 0.03588 0.04464 0.03053 -0.01766 -0.01736 0.00660 -0.01661 0.00581 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74954 1.22056 0.89686 1.08401 0.79039 0.31043 1.97412 1.97407 1.97281 0.01063 0.01068 0.01160 0.43425 0.43305 0.41138 0.10951 0.11028 0.12257 0.74954 1.22056 0.89685 1.08402 0.79033 0.30890 1.97430 1.97330 1.97345 0.01050 0.01124 0.01113 0.43719 0.41976 0.42230 0.10750 0.11724 0.11518 0.74954 1.22056 0.89684 1.08402 0.79057 0.30863 1.97361 1.97329 1.97415 0.01101 0.01125 0.01061 0.42515 0.41952 0.43474 0.11432 0.11727 0.10877 0.74954 1.22056 0.89686 1.08401 0.79047 0.30966 1.97267 1.97406 1.97425 0.01170 0.01067 0.01053 0.40888 0.43322 0.43672 0.12366 0.10991 0.10694 1.17442 0.81417 0.62140 1.17981 0.86355 0.86416 0.86344 0.44090 0.44104 0.44188 1.17418 0.81435 0.70055 0.85856 0.93428 0.90522 0.90496 0.28403 0.23230 0.22737 1.17418 0.81435 0.70052 0.85904 0.91422 0.92837 0.90238 0.24417 0.27416 0.22549 1.17418 0.81435 0.70045 0.85898 0.90732 0.92021 0.91729 0.22873 0.24848 0.26656 1.17418 0.81435 0.70050 0.85909 0.90735 0.90964 0.92788 0.23612 0.22299 0.28435 1.17418 0.81435 0.70046 0.85949 0.92355 0.91344 0.90826 0.25406 0.25697 0.23303 1.17418 0.81435 0.70046 0.85914 0.92856 0.91304 0.90325 0.27138 0.25257 0.21970 1.17418 0.81435 0.70052 0.85903 0.92556 0.90901 0.90965 0.28034 0.22219 0.24144 1.17418 0.81435 0.70050 0.85882 0.90913 0.91306 0.92208 0.22219 0.25385 0.26771 1.17418 0.81435 0.70051 0.85913 0.90797 0.91275 0.92397 0.23874 0.25639 0.24869 1.17418 0.81435 0.70052 0.85905 0.90790 0.90534 0.93112 0.24314 0.23283 0.26797 1.17418 0.81435 0.70054 0.85872 0.90253 0.92775 0.91393 0.22060 0.27302 0.25065 1.17418 0.81435 0.70050 0.85907 0.91023 0.92063 0.91374 0.25136 0.24920 0.24319 0.50641 0.26001 0.50311 0.26513 0.50659 0.23899 0.50676 0.23851 0.50621 0.26027 0.50309 0.26477 0.50638 0.26022 0.50316 0.26499 0.50670 0.23787 0.50661 0.23840 0.50633 0.26063 0.50310 0.26490 0.50640 0.26026 0.50310 0.26486 0.50677 0.23779 0.50312 0.26502 0.50658 0.23813 0.50653 0.26004 0.50626 0.26069 0.50310 0.26513 0.50665 0.23867 0.50644 0.26024 0.50312 0.26515 0.50660 0.23884 0.50650 0.25998 0.50313 0.26507 0.50656 0.23857 0.50314 0.26493 0.50670 0.23843 0.50634 0.26066 0.50658 0.23878 0.50630 0.26057 0.50314 0.26515 0.50311 0.26504 0.50666 0.23866 0.50649 0.25993 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 Si Si Si Si C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.373264 1.376708 1.376147 1.375700 -1.704765 -1.035800 -1.036884 -1.036540 -1.036440 -1.037781 -1.036629 -1.036275 -1.035872 -1.036675 -1.036415 -1.036267 -1.036457 0.233572 0.231765 0.254416 0.254736 0.233524 0.232147 0.233400 0.231853 0.255428 0.254997 0.233042 0.232001 0.233339 0.232044 0.255444 0.231865 0.255292 0.233434 0.233041 0.231769 0.254679 0.233322 0.231727 0.254561 0.233517 0.231803 0.254877 0.231923 0.254877 0.232999 0.254636 0.233135 0.231712 0.231848 0.254673 0.233584 0.00000 6.12362545e-04 -6.17485511e-03 -2.50378856e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 -0.0157 -0.0064 0.0170 -144.1318 -144.1117 -144.1135 0.0008 0.0148 -0.0048 -0.0128 0.0073 0.0055 0.0008 0.0148 -0.0048 12.0618 0.6709 -7.7971 -5.9100 11.5951 -0.5799 -5.9533 -11.8350 8.1118 -4.5247 -2679.0994 -2690.9663 -2680.3868 6.1286 -5.7096 -10.3884 -8.0759 9.3770 0.9469 -891.0166 -903.8977 -887.5987 3.8168 -4.2264 3.1346 0 -1673.6440192 9.324E-9 4.223E-5 -0.0095089,0.0053954,0.0041135,0.0006251,0.0109947,-0.0035964 C01 [X(C13H36Si4)] 0.0006124 -0.0061749 -0.0025038 @ -0.000031458 0.000148901 0.000043082 0.000044055 0.000115864 -0.000100643 0.000096517 0.000047487 -0.000085532 -0.000035340 -0.000005095 -0.000134036 -0.000012847 -0.000130119 0.000076046 0.000012231 -0.000080185 -0.000030578 0.000014119 -0.000024250 -0.000084055 0.000070500 0.000025904 0.000023707 0.000011197 -0.000060173 0.000059238 -0.000010070 -0.000059784 0.000042293 -0.000000423 -0.000032714 0.000066417 -0.000059165 0.000050880 0.000003198 -0.000056478 0.000031370 0.000046623 -0.000044796 -0.000084671 -0.000058727 0.000033337 0.000046001 0.000011344 -0.000082993 0.000088597 0.000012883 0.000069535 -0.000001708 0.000094305 -0.000037002 -0.000007458 -0.000042400 0.000018873 -0.000030007 0.000018522 0.000039836 -0.000001211 0.000002459 0.000042363 -0.000019496 0.000028774 0.000016626 -0.000024011 0.000067777 0.000002502 -0.000012015 0.000051402 -0.000002019 -0.000024586 0.000019527 0.000018471 -0.000011048 -0.000005247 -0.000041987 -0.000051070 0.000018993 0.000003302 0.000024268 0.000002204 -0.000015742 0.000018077 -0.000012659 -0.000017752 0.000041111 -0.000006266 0.000023700 0.000035379 -0.000002268 0.000041589 0.000058250 0.000023992 0.000006055 0.000034155 0.000005981 0.000021983 0.000003427 -0.000012288 0.000034676 -0.000021259 -0.000014477 0.000004022 -0.000011309 -0.000006613 -0.000016609 -0.000035503 -0.000003241 0.000013379 -0.000033108 0.000008180 0.000019222 -0.000011484 0.000004120 -0.000045911 0.000032845 0.000028501 -0.000010139 0.000006812 -0.000034564 -0.000016138 0.000014966 -0.000066565 0.000000435 -0.000037302 -0.000008722 -0.000006618 -0.000012680 -0.000019679 -0.000019636 0.000010301 0.000012002 -0.000012454 0.000007259 -0.000020931 -0.000006440 0.000019085 0.000015209 -0.000015302 0.000022395 0.000031918 -0.000016322 -0.000016871 -0.000005438 0.000020801 -0.000085460 -0.000010716 -0.000027889 0.000015815 -0.000039575 -0.000028028 0.000018554 0.000011932 -0.000043141 0.000025944 0.000003292 0.000033371 -0.000019070 -0.000028704 268.48109999999986 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000070597 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C13H36Si4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.48109999999986 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32674.inp" -scrdir="/scratch/" chk=000070597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070597 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 28 28 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001144 0.000217 0.079708 0.023771 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.470246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.2498198546 274 600 274 85 85 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 53 53 53 1.00e+00 60 F C13H36Si4 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 0 268.48109999999986 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,5,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)/rA:53SiSiSiSiCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3074444 0.3073055 0.3070756 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= 18145 NPrTT= 83082 LenC2= 16899 LenP2D= 49008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 272 272 272 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1672.73361129249 -1673.03934944207 -0.305738149579 -1673.63817237288 -0.598822930811 -1673.63086539512 0.007306977755 -1673.64323762999 -0.012372234872 -1673.64350760014 -0.000269970146 -1673.64351277478 -0.000005174644 -1673.64389010438 -0.000377329597 -1673.64389232227 -0.000002217887 -1673.64389228828 0.000000033988 -1673.64389238379 -0.000000095513 -1673.64389239189 -0.000000008095 -1673.64389239278 -0.000000000893 -1673.64389239292 -0.000000000141 -1673.64389239289 0.000000000031 -1673.64389239 15 1.666576158472e+03 -8.094944478586e+03 2.682474607867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135118. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.61D+02 3.95D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D+01 3.96D-01. 159 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.11D-02 9.41D-03. 159 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.37D-06 1.22D-04. 54 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 8.36D-11 6.00D-07. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.77D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 693 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.464 -0.004 237.362 -0.030 0.037 237.311 396.844 -0.002 396.634 -0.051 0.084 396.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6725.800S Fri Jun 9 04:06:55 2017 -65.43895 -65.43883 -65.43862 -65.43861 -9.87698 -9.86510 -9.86482 -9.86481 -9.86479 -9.86478 -9.86476 -9.86471 -9.86471 -9.86471 -9.86469 -9.86465 -9.86453 -5.05757 -5.05744 -5.05731 -5.05727 -3.46832 -3.46819 -3.46806 -3.46801 -3.46790 -3.46789 -3.46777 -3.46777 -3.46763 -3.46763 -3.46760 -3.46759 -0.65955 -0.63726 -0.63714 -0.63710 -0.60799 -0.60785 -0.60773 -0.60346 -0.60341 -0.59958 -0.59952 -0.59950 -0.57401 -0.41668 -0.41663 -0.41652 -0.39153 -0.37668 -0.37666 -0.37657 -0.37039 -0.37033 -0.36457 -0.36419 -0.36414 -0.34850 -0.34197 -0.34192 -0.34187 -0.33763 -0.33759 -0.33749 -0.33642 -0.32982 -0.32971 -0.32958 -0.32858 -0.32852 -0.32211 -0.32204 -0.32198 -0.28153 -0.28148 -0.28145 -0.26092 -0.26086 -0.24936 -0.24927 -0.24917 -0.22794 -0.22765 -0.22762 0.03885 0.04085 0.04416 0.04439 0.05348 0.05359 0.05376 0.07724 0.07732 0.07764 0.08370 0.08381 0.08391 0.10579 0.10622 0.10665 0.10959 0.13100 0.13111 0.13320 0.13662 0.13678 0.13718 0.14922 0.14937 0.14944 0.15119 0.15139 0.15197 0.15701 0.15746 0.15836 0.16473 0.16490 0.17824 0.17850 0.17886 0.19202 0.19261 0.19338 0.21151 0.21190 0.21209 0.21336 0.22025 0.22045 0.22077 0.22153 0.22191 0.25301 0.25316 0.25346 0.27497 0.27517 0.27532 0.27846 0.27854 0.28677 0.29570 0.29606 0.29616 0.30058 0.30076 0.30101 0.30305 0.30317 0.33878 0.33932 0.33960 0.35763 0.36840 0.36871 0.36890 0.41397 0.41453 0.41526 0.42703 0.42768 0.42856 0.44057 0.44521 0.44538 0.44578 0.49443 0.49501 0.49605 0.50257 0.51425 0.51462 0.54094 0.54131 0.54178 0.55639 0.55712 0.55756 0.59025 0.59070 0.59294 0.67383 0.67433 0.67525 0.71776 0.71940 0.72000 0.76269 0.76303 0.76383 0.88959 0.89006 0.89120 0.89637 0.93830 0.95223 0.95251 0.96698 0.96746 0.96793 1.00815 1.00845 1.00916 1.05270 1.05298 1.05350 1.05972 1.08645 1.08672 1.11963 1.12029 1.12064 1.12926 1.12947 1.12974 1.15060 1.16551 1.16608 1.16613 1.17601 1.17712 1.17734 1.18334 1.18364 1.22398 1.22513 1.22673 1.25475 1.25509 1.25680 1.27325 1.27483 1.29788 1.31050 1.31186 1.31335 1.35194 1.35358 1.35462 5.02497 5.02549 5.02643 5.09942 5.09959 5.11782 5.11828 5.11876 5.15251 5.15376 5.15448 5.23115 5.61667 5.71898 5.71948 5.72049 22.59332 22.61669 22.61687 22.61735 22.63137 22.63139 22.63734 22.63763 22.63799 22.65237 22.65247 22.65272 22.70002 142.94402 143.09093 143.09156 143.09274 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 Si Si Si Si C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.372663 1.379399 1.376564 1.375578 -1.705679 -1.035913 -1.036732 -1.036496 -1.036710 -1.038348 -1.037238 -1.036378 -1.035844 -1.036752 -1.036354 -1.035943 -1.036696 0.233652 0.231846 0.254466 0.254769 0.233485 0.232214 0.233383 0.231843 0.255422 0.254986 0.232997 0.231971 0.233346 0.232049 0.255471 0.231861 0.255289 0.233412 0.232977 0.231743 0.254661 0.233355 0.231691 0.254513 0.233504 0.231773 0.254865 0.231957 0.254901 0.233000 0.254575 0.233115 0.231655 0.231859 0.254663 0.233610 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 Si Si Si Si C C C C C C C C C C C C C 1.372663 1.379399 1.376564 1.375578 -1.705679 -0.315950 -0.316263 -0.315848 -0.316756 -0.317482 -0.316676 -0.316998 -0.316285 -0.316609 -0.316496 -0.316599 -0.316564 0.00000 -4.45012349e-03 -4.52522191e-03 4.23936030e-03 2.37464186e+02 -3.67651448e-03 2.37361690e+02 -3.01916606e-02 3.68060818e-02 2.37311400e+02 -12.7711 -10.0610 -0.0007 0.0010 0.0023 20.6131 95.5962 99.6875 102.7766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.4337 99.6728 102.7076 113.4859 113.9413 121.0491 126.3062 133.5242 138.6012 145.5631 151.1032 153.8353 158.0539 163.6788 166.3405 167.7575 169.2263 174.0420 179.3089 187.1076 188.8214 191.1937 192.3457 194.1852 197.3963 199.7899 202.0771 206.6453 211.1340 219.9900 222.5207 225.1212 229.5465 248.5201 250.3504 254.7694 275.0290 277.0067 306.8793 307.1334 309.3575 357.0389 587.6745 590.4874 590.6223 629.3955 668.2892 669.0542 669.6705 673.0142 673.6021 674.3338 674.7642 676.1749 707.6893 708.8980 716.0315 734.1186 736.3097 739.4726 745.3038 784.0773 786.9055 788.8152 811.3130 813.3590 839.6390 842.0362 845.5445 886.0829 888.8928 891.4510 898.9931 899.6740 900.7466 906.3551 907.7289 908.7583 912.3974 913.0778 942.2739 1276.2783 1277.6136 1280.4074 1281.9052 1283.8072 1284.5188 1285.8290 1288.3021 1297.6313 1299.2449 1300.3080 1311.7674 1434.4517 1435.7693 1436.1641 1439.8283 1441.4355 1442.6669 1443.9651 1449.4452 1450.8662 1451.7299 1453.1245 1455.6748 1459.0661 1460.1571 1461.8141 1462.4117 1463.1833 1464.6240 1465.6079 1467.0913 1471.9713 1475.7906 1476.1060 1478.0658 2981.2634 2982.6439 2983.4738 2983.6488 2984.0955 2984.4988 2984.7436 2985.1455 2985.4851 2986.3368 2986.8296 2987.5363 3074.6557 3076.3943 3077.4130 3078.1783 3078.3028 3078.9503 3079.5683 3079.7213 3081.2638 3082.1100 3082.4511 3084.5100 3104.9049 3106.4241 3106.5641 3106.8693 3107.9250 3108.0407 3108.7250 3108.9981 3109.3215 3111.3624 3112.7273 3112.9200 2.8561 2.3942 2.6649 2.7575 2.3352 2.3227 1.1920 1.0980 1.1171 1.2536 1.3005 1.1547 1.2391 3.1115 1.6694 2.5884 1.9192 2.3805 2.1821 1.9521 2.4325 2.6095 1.8086 2.1629 1.6845 1.8762 1.6634 1.5616 1.6825 1.6318 1.4711 1.6248 2.7157 2.3331 2.2875 2.2822 2.7575 2.7837 3.1577 3.1643 3.1255 3.2992 4.2979 4.3669 4.3491 4.1486 3.6562 3.5866 3.5326 3.2755 3.3999 3.2750 3.3544 3.2321 3.3819 3.2242 3.0718 1.1711 1.1624 1.1628 1.1544 1.3257 1.3251 1.3159 1.3250 1.3323 1.5234 1.5595 1.5453 1.3752 1.3705 1.3826 1.4809 1.4685 1.4688 1.4945 1.5226 1.5784 1.5986 1.6217 1.5481 1.2066 1.2078 1.2061 1.2027 1.1998 1.1996 1.1992 1.1973 1.1892 1.1880 1.1882 1.1820 1.0555 1.0553 1.0554 1.0525 1.0549 1.0543 1.0543 1.0528 1.0529 1.0524 1.0536 1.0532 1.0537 1.0538 1.0509 1.0533 1.0510 1.0516 1.0503 1.0519 1.0491 1.0480 1.0481 1.0479 1.0357 1.0358 1.0359 1.0359 1.0357 1.0360 1.0358 1.0361 1.0358 1.0357 1.0358 1.0358 1.0971 1.0967 1.0964 1.0964 1.0961 1.0959 1.0956 1.0956 1.0956 1.0953 1.0952 1.0945 1.0982 1.0981 1.0983 1.0977 1.0979 1.0981 1.0977 1.0977 1.0976 1.0974 1.0970 1.0970 0.0153 0.0140 0.0166 0.0209 0.0179 0.0201 0.0112 0.0115 0.0126 0.0156 0.0175 0.0161 0.0182 0.0491 0.0272 0.0429 0.0324 0.0425 0.0413 0.0403 0.0511 0.0562 0.0394 0.0481 0.0387 0.0441 0.0400 0.0393 0.0442 0.0465 0.0429 0.0485 0.0843 0.0849 0.0845 0.0873 0.1229 0.1258 0.1752 0.1759 0.1762 0.2478 0.8745 0.8971 0.8939 0.9683 0.9621 0.9459 0.9334 0.8741 0.9089 0.8774 0.8998 0.8707 0.9979 0.9546 0.9279 0.3719 0.3713 0.3746 0.3778 0.4802 0.4835 0.4824 0.5139 0.5193 0.6328 0.6515 0.6509 0.6362 0.6380 0.6474 0.7052 0.7003 0.7022 0.7234 0.7392 0.7680 0.7841 0.7966 0.8098 1.1580 1.1616 1.1650 1.1644 1.1650 1.1662 1.1682 1.1708 1.1798 1.1815 1.1836 1.1984 1.2796 1.2818 1.2826 1.2856 1.2914 1.2928 1.2951 1.3031 1.3058 1.3068 1.3107 1.3149 1.3217 1.3238 1.3231 1.3272 1.3258 1.3291 1.3293 1.3339 1.3392 1.3448 1.3455 1.3489 5.4234 5.4293 5.4325 5.4332 5.4340 5.4367 5.4370 5.4397 5.4394 5.4418 5.4444 5.4470 6.1105 6.1152 6.1178 6.1205 6.1196 6.1212 6.1216 6.1226 6.1284 6.1304 6.1309 6.1354 6.2375 6.2432 6.2451 6.2429 6.2480 6.2501 6.2501 6.2515 6.2523 6.2591 6.2625 6.2631 0.1249 0.0879 0.1071 0.0027 0.0290 0.0207 0.0078 0.0039 0.0207 0.0463 0.0069 0.1022 0.1213 0.2965 0.0493 0.2308 0.1230 0.1489 0.0171 0.0079 0.0206 0.2421 1.3724 0.7903 0.5728 0.5351 1.1601 1.6417 1.7055 1.8706 2.2896 1.9328 0.3057 0.1194 0.1839 0.1084 0.0193 0.1124 2.6406 2.6801 2.4675 0.0060 0.3136 0.7494 0.6757 0.0261 0.5746 0.3459 0.7422 11.7737 16.3738 4.7604 10.3494 8.8356 38.8499 35.5724 29.2104 1.2777 0.6905 0.5006 0.3592 0.7962 1.4194 0.4089 0.0473 0.3317 16.8498 19.5152 18.8064 16.5105 7.0252 32.0717 159.7501 148.3566 169.3962 50.2589 153.3574 212.7334 339.4037 291.7149 0.1708 2.9601 2.3836 0.9343 17.0408 14.9937 27.6523 10.5604 2.1649 118.7516 125.2647 119.6726 3.4347 0.1606 0.2474 0.2618 0.0944 2.2581 1.7261 0.3067 11.1536 11.2199 12.3043 1.1356 0.5257 4.1828 0.6844 2.7086 1.4633 0.2721 5.2192 6.4994 2.6122 2.1690 11.0937 9.9128 11.2368 12.3049 32.5955 13.9981 18.2316 7.4404 28.5907 3.1584 6.3876 33.8984 39.2938 45.5798 7.7366 21.9132 9.3342 6.0136 46.7824 20.9297 23.6814 29.7793 41.7048 23.6243 36.7579 22.6941 0.9934 11.9066 11.1438 3.2276 8.9303 9.6723 5.5631 24.5164 15.8917 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