Gaussian 09 GINC-KIMIK2125 CBGUSER 000077231 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 244.31219999999985 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2217.inp" -scrdir="/scratch/" chk=000077231.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 000077231 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 28 28 16 14 14 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 27.9769284 27.9769284 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 4 4 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 17 17 3 6 10 11 3 7 12 13 16 46 47 17 48 49 8 18 19 9 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 42 43 44 45 1.6733 1.8804 1.8807 1.8825 1.6732 1.8827 1.8807 1.8805 1.4582 1.0191 1.0192 1.4581 1.0192 1.0193 1.5328 1.0964 1.0966 1.5328 1.0966 1.0965 1.5313 1.0975 1.0969 1.5313 1.0973 1.0977 1.094 1.0939 1.0939 1.0938 1.0939 1.0939 1.0939 1.0941 1.0935 1.094 1.0939 1.0939 1.5278 1.0972 1.0974 1.5278 1.0974 1.0973 1.0953 1.0955 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 10 3 3 3 7 7 12 1 16 16 46 17 17 48 1 1 1 8 8 18 2 2 2 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 8 8 8 16 16 38 9 9 9 17 17 40 4 4 4 14 14 42 5 5 5 15 15 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 10 11 10 11 11 7 12 13 12 13 13 2 46 47 47 48 49 49 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 111.0917 111.0173 109.9334 108.4377 108.1548 108.1065 109.9402 111.0163 111.0891 108.1236 108.1384 108.4338 142.4797 109.353 109.6882 106.2772 109.3597 109.6929 106.2769 115.3771 107.9982 108.2207 109.1651 109.2019 106.5142 115.3752 107.713 108.2989 109.0976 109.313 106.6931 111.2897 109.9982 110.231 109.2785 109.2527 106.6747 111.2891 110.0854 109.9155 109.3922 109.2604 106.7886 110.6227 110.601 110.5404 108.3056 108.3246 108.3648 110.4449 110.607 110.6257 108.3912 108.2786 108.415 110.6818 110.4337 110.9351 108.1558 108.3518 108.1878 110.6314 110.5946 110.5338 108.3299 108.354 108.3156 111.1902 109.4081 109.4206 109.8897 109.6999 107.1425 111.19 109.3825 109.4563 109.8689 109.7204 107.1328 110.3159 108.9911 109.3664 110.1195 110.2495 107.7468 110.3157 108.9937 109.366 110.1198 110.2517 107.7421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 7 12 13 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 46 46 46 47 47 47 48 48 48 49 49 49 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 1 1 1 1 1 1 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 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 2 2 2 8 18 19 8 18 19 8 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 1 1 9 20 21 9 20 21 9 20 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 42 43 14 42 43 15 44 45 15 44 45 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 4 42 43 4 42 43 4 42 43 5 44 45 5 44 45 5 44 45 -60.7492 60.0034 179.5733 -55.2463 67.176 -177.8882 -177.5082 -55.0859 59.85 65.4859 -172.0918 -57.156 -61.5927 178.4088 58.39 60.7145 -59.284 -179.3028 177.7515 57.753 -62.2658 -61.5189 178.4874 58.3462 177.0302 57.0365 -63.1046 59.8106 -60.1831 179.6758 160.3412 40.7462 -79.999 -56.0702 66.045 -178.9168 65.2729 -172.6118 -57.5736 -177.5117 -55.3964 59.6417 -62.4073 177.8519 57.9071 176.9181 57.1773 -62.7675 59.8933 -59.8475 -179.7922 -178.8745 61.0952 -58.8537 -58.1461 -178.1763 61.8748 58.8692 -61.1611 178.89 -176.8643 62.1165 -55.4423 -60.6841 178.2967 60.7378 -176.872 62.1069 -55.4477 -60.6858 178.293 60.7384 178.0325 -60.7092 56.6489 56.2353 177.4936 -65.1483 -59.8497 61.4086 178.7667 178.0263 -60.5132 56.8472 56.6558 178.1163 -64.5233 -59.6676 61.7928 179.1532 -178.3386 60.0975 -57.0043 59.9836 -61.5804 -178.6821 -56.3858 -177.9497 64.9485 -178.3411 60.1384 -56.9574 59.7951 -61.7254 -178.8212 -56.7796 -178.3001 64.6041 -179.1546 -58.811 59.9495 -57.8721 62.4716 -178.768 59.6747 -179.9817 -61.2213 -179.1534 -58.8064 59.9499 -57.9174 62.4296 -178.814 59.6174 179.9644 -61.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 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 49 49 49 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= 15225 NPrTT= 72082 LenC2= 13369 LenP2D= 39257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.49D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00073 0.00099 0.00163 0.00196 0.00254 0.00304 0.00343 0.00361 0.00399 0.00403 0.00576 0.00688 0.00919 0.00992 0.01031 0.02207 0.02599 0.03087 0.03445 0.03520 0.03528 0.03573 0.03701 0.04167 0.04346 0.04474 0.04581 0.04663 0.04811 0.04838 0.04857 0.04882 0.04974 0.05021 0.05428 0.05626 0.05652 0.05753 0.05860 0.05926 0.05951 0.05989 0.06012 0.06129 0.06542 0.06800 0.07062 0.08336 0.08425 0.08517 0.08583 0.08611 0.08957 0.09148 0.09469 0.09948 0.10990 0.12171 0.12241 0.12339 0.12484 0.12526 0.12740 0.12786 0.12850 0.14375 0.15261 0.15536 0.15906 0.15911 0.15986 0.15996 0.16001 0.16008 0.16025 0.16048 0.16074 0.16127 0.16269 0.16377 0.16562 0.16622 0.17001 0.20307 0.20545 0.20643 0.20716 0.20906 0.21126 0.21287 0.21555 0.21950 0.21989 0.22007 0.22362 0.22856 0.24903 0.28994 0.29408 0.29476 0.29618 0.30036 0.31075 0.32009 0.33894 0.33971 0.33975 0.33987 0.33999 0.34014 0.34037 0.34060 0.34096 0.34110 0.34168 0.34209 0.34244 0.34273 0.34280 0.34323 0.34346 0.34355 0.34365 0.34368 0.34374 0.34392 0.34399 0.34481 0.34673 0.34974 0.35718 0.36084 0.37600 0.38048 0.40044 0.40615 0.44466 0.44491 0.44552 0.45569 RFO step: Lambda=-4.02271671D-08. 1 2 3 0.00184959 0.00002540 0.00000000 0.00000165 0.00000006 0.00000006 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 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 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 3.23391 3.62212 3.61172 3.60524 3.23292 3.62092 3.61093 3.60925 2.79248 1.93651 1.93805 2.79227 1.93647 1.93795 2.92904 2.09768 2.09802 2.92822 2.09721 2.09813 2.92111 2.09752 2.09564 2.92102 2.09766 2.09536 2.08922 2.09068 2.08942 2.08879 2.09026 2.08788 2.08925 2.09059 2.08861 2.09048 2.08932 2.08877 2.91530 2.09245 2.10037 2.91540 2.09237 2.10029 2.09319 2.11828 2.09331 2.11835 1.87422 1.90716 1.87896 1.92913 1.94230 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0.00030 0.00002 0.00025 0.00026 -0.00001 0.00028 0.00030 0.00002 0.00037 0.00029 0.00033 0.00034 0.00026 0.00030 0.00067 0.00059 0.00063 -0.00022 -0.00025 -0.00023 0.00007 0.00003 0.00006 -0.00012 -0.00012 -0.00010 0.00002 0.00002 0.00004 -0.00048 -0.00040 -0.00034 -0.00011 -0.00003 0.00003 -0.00018 -0.00010 -0.00004 -0.00042 -0.00038 -0.00038 -0.00027 -0.00023 -0.00023 -0.00024 -0.00021 -0.00021 -0.00003 -0.00006 -0.00009 -0.00011 -0.00013 -0.00017 -0.00017 -0.00019 -0.00023 -0.00060 -0.00062 -0.00067 -0.00059 -0.00061 -0.00066 -0.00059 -0.00061 -0.00066 -0.00039 -0.00034 -0.00041 -0.00035 -0.00030 -0.00037 -0.00030 -0.00026 -0.00033 -0.00044 -0.00039 -0.00049 -0.00042 -0.00037 -0.00047 -0.00035 -0.00029 -0.00040 3.23386 3.62206 3.61170 3.60533 3.23286 3.62088 3.61080 3.60932 2.79238 1.93649 1.93802 2.79218 1.93646 1.93794 2.92909 2.09767 2.09797 2.92823 2.09724 2.09811 2.92111 2.09751 2.09561 2.92102 2.09767 2.09534 2.08922 2.09063 2.08945 2.08881 2.09026 2.08788 2.08926 2.09056 2.08858 2.09046 2.08932 2.08879 2.91533 2.09244 2.10036 2.91542 2.09237 2.10027 2.09319 2.11831 2.09331 2.11838 1.87376 1.90701 1.87944 1.92962 1.94234 1.92983 1.86985 1.89187 1.90209 1.93806 1.93042 1.92983 2.82687 1.99990 1.98209 1.95094 2.00014 1.98222 1.95101 1.99271 1.88121 1.90184 1.91035 1.91937 1.85286 1.99317 1.88329 1.89818 1.91159 1.91898 1.85316 1.97744 1.91499 1.90280 1.90299 1.90710 1.85448 1.97747 1.91459 1.90229 1.90320 1.90727 1.85502 1.93509 1.93899 1.93605 1.88320 1.88640 1.88196 1.93007 1.94456 1.93239 1.88537 1.88180 1.88760 1.93278 1.94174 1.93456 1.88326 1.88397 1.88541 1.94062 1.93663 1.93082 1.88314 1.88478 1.88579 1.97153 1.92790 1.90240 1.89284 1.90512 1.86068 1.97078 1.92781 1.90222 1.89306 1.90602 1.86065 1.93409 1.88389 1.98792 1.90209 1.89197 1.86107 1.93433 1.88384 1.98848 1.90131 1.89230 1.86069 -2.29253 -0.19929 1.89753 -1.04017 1.08615 3.08966 -3.11894 -0.99262 1.01089 1.01241 3.13873 -1.14094 -1.02937 -3.12338 1.06672 1.02915 -1.06486 3.12524 -3.09498 1.09420 -0.99888 -1.08283 3.10327 1.00181 -3.13197 1.05413 -1.04732 0.99951 -1.09758 3.08415 -3.04876 1.14176 -0.95957 -1.02952 1.10021 3.10329 1.03334 -3.12012 -1.11704 -3.10046 -0.97073 1.03236 -1.06437 3.12445 1.02617 -3.11385 1.07497 -1.02331 1.01961 -1.07476 3.11015 -3.12811 1.05902 -1.03387 -1.07687 3.11026 1.01737 1.07728 -1.01878 -3.11167 2.98723 0.90568 -1.15725 -1.02448 -3.10603 1.11423 2.98765 0.90695 -1.15581 -1.02361 -3.10431 1.11611 3.05866 -1.09329 0.93099 0.94844 3.07969 -1.17923 -1.08069 1.05055 3.07483 3.08077 -1.07117 0.95325 0.96664 3.09789 -1.16088 -1.06334 1.06790 3.09232 -3.08006 1.07967 -0.95917 1.06520 -1.05825 -3.09708 -0.95480 -3.07825 1.16610 -3.09785 1.06220 -0.97643 1.04776 -1.07539 -3.11401 -0.97310 -3.09625 1.14831 -3.12513 -1.05456 0.96452 -0.98202 1.08854 3.10763 1.03870 3.10926 -1.15484 -3.13264 -1.06248 0.95591 -0.99000 1.08016 3.09855 1.03128 3.10144 -1.16335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007092 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.603332e-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 1 1 1 1 2 2 2 2 4 4 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 17 17 3 6 10 11 3 7 12 13 16 46 47 17 48 49 8 18 19 9 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 42 43 44 45 1.7113 1.9167 1.9112 1.9078 1.7108 1.9161 1.9108 1.9099 1.4777 1.0248 1.0256 1.4776 1.0247 1.0255 1.55 1.11 1.1102 1.5495 1.1098 1.1103 1.5458 1.11 1.109 1.5457 1.11 1.1088 1.1056 1.1063 1.1057 1.1053 1.1061 1.1049 1.1056 1.1063 1.1052 1.1062 1.1056 1.1053 1.5427 1.1073 1.1115 1.5428 1.1072 1.1114 1.1077 1.1209 1.1077 1.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 10 3 3 3 7 7 12 1 16 16 46 17 17 48 1 1 1 8 8 18 2 2 2 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 8 8 8 16 16 38 9 9 9 17 17 40 4 4 4 14 14 42 5 5 5 15 15 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 10 11 10 11 11 7 12 13 12 13 13 2 46 47 47 48 49 49 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 107.3851 109.2724 107.6566 110.5308 111.2854 110.5943 107.1353 108.4135 108.971 111.0187 110.617 110.5755 161.9297 114.5793 113.5592 111.7779 114.5955 113.5678 111.7851 114.1878 107.7913 108.9482 109.4598 109.9689 106.1571 114.1988 107.9127 108.7494 109.5242 109.9516 106.1793 113.2936 109.7204 109.0285 109.0328 109.2746 106.2485 113.2943 109.7021 108.9936 109.0448 109.2832 106.283 110.8719 111.0813 110.9421 107.8958 108.0875 107.8275 110.5834 111.4239 110.7059 108.0272 107.8185 108.1531 110.7558 111.2449 110.8398 107.8999 107.9485 108.0195 111.1848 110.957 110.6303 107.897 107.9931 108.0502 112.965 110.4576 109.0009 108.4497 109.1553 106.6082 112.9244 110.452 108.9907 108.4616 109.2055 106.6055 110.8125 107.9377 113.8986 108.9821 108.4047 106.6335 110.8231 107.9346 113.9303 108.9404 108.4241 106.6115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 7 12 13 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 46 46 46 47 47 47 48 48 48 49 49 49 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 1 1 1 1 1 1 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 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 2 2 2 8 18 19 8 18 19 8 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 1 1 9 20 21 9 20 21 9 20 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 42 43 14 42 43 15 44 45 15 44 45 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 4 42 43 4 42 43 4 42 43 5 44 45 5 44 45 5 44 -130.742 -10.8219 109.3336 -59.5899 62.2593 177.0409 -178.7053 -56.8561 57.9255 57.996 179.8452 -65.3732 -59.0276 -178.991 61.085 58.9382 -61.0252 179.0508 -177.3636 62.673 -57.251 -62.015 177.8219 57.4171 -179.4363 60.4006 -60.0042 57.3013 -62.8618 176.7334 -175.3223 64.7947 -55.6113 -59.0427 62.9848 177.7543 59.1587 -178.8139 -64.0443 -177.6929 -55.6655 59.1041 -61.0 179.0006 58.7939 -178.4246 61.5759 -58.6307 58.4031 -61.5964 178.197 -179.2488 60.6607 -59.2552 -61.7198 178.1897 58.2739 61.6852 -58.4054 -178.3212 171.1683 51.9062 -66.2926 -58.7019 -177.9641 63.8371 171.1865 51.9708 -66.2175 -58.6495 -177.8652 63.9464 175.2756 -62.6177 53.3614 54.3481 176.4548 -67.5661 -61.9086 60.1981 176.1772 176.5391 -61.3516 54.6388 55.3999 177.5091 -66.5005 -60.9111 61.1981 177.1885 -176.4729 61.8636 -54.9507 61.0378 -60.6256 -177.44 -54.6963 -176.3598 66.8259 -177.4591 60.8946 -55.9072 60.0659 -61.5804 -178.3821 -55.7207 -177.367 65.8312 -179.0345 -60.4026 55.2864 -56.2459 62.386 178.075 59.5305 178.1624 -66.1486 -179.4617 -60.8531 54.7981 -56.6989 61.9096 177.5608 59.1078 177.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.31219999999985 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168772 0.000000 1.673338 1.673226 0.000000 6.668181 7.517126 7.063074 0.000000 8.328597 6.670219 7.041461 8.900096 0.000000 1.880401 3.986288 2.932680 4.980511 8.622844 0.000000 4.564611 1.882687 2.914249 8.026916 4.980461 5.340525 0.000000 2.890671 4.340407 3.427355 3.809013 7.652881 1.532811 5.226735 0.000000 4.852381 2.892672 3.410821 7.126974 3.808942 5.288103 1.532841 4.740283 0.000000 1.880697 3.979563 2.931629 8.021714 9.954981 3.051214 5.668539 4.455174 6.325749 0.000000 1.882482 4.587257 2.914045 7.201622 8.484631 3.047221 5.524058 3.580578 5.546935 3.046529 0.000000 3.861921 1.880665 2.931495 6.495867 7.199942 3.790850 3.047000 4.018942 3.578396 4.609851 5.548046 0.000000 4.125107 1.880462 2.932595 9.204405 8.017210 5.244983 3.047121 5.954673 4.452224 4.109036 5.544121 3.051162 0.000000 4.259901 5.516271 4.841913 2.451009 8.418329 2.529598 6.381325 1.531304 5.789785 5.573157 4.972240 4.732708 7.105089 0.000000 6.277140 4.262085 4.820429 8.116961 2.450936 6.762329 2.529621 6.092652 1.531314 7.749979 6.748513 4.971030 5.568807 7.069064 0.000000 5.413185 6.282482 5.728813 1.458197 7.822391 3.886670 6.750595 2.523951 5.843176 6.921634 5.892888 5.498249 8.027443 1.527788 6.887829 0.000000 6.948551 5.415157 5.710068 7.665716 1.458130 7.172162 3.886679 6.211549 2.523939 8.606806 7.199627 5.890600 6.918014 7.011804 1.527768 6.515638 0.000000 2.451964 3.829460 3.197160 5.072428 8.930177 1.096418 5.345777 2.157567 5.447017 3.171669 3.981740 3.212355 4.947960 2.731699 6.962268 4.147365 7.476949 0.000000 2.455158 5.007309 3.841289 5.110505 9.566679 1.096554 6.400237 2.158140 6.334399 3.216043 3.187274 4.815994 6.118800 2.761111 7.784660 4.184397 8.123292 1.757290 0.000000 4.808230 2.450188 3.162002 8.876164 5.074782 5.892425 1.096631 5.867308 2.156885 5.815243 5.509093 3.979548 3.164525 7.146531 2.734053 7.539424 4.148447 6.016511 6.894598 0.000000 5.462311 2.458282 3.828681 8.532982 5.110682 6.119720 1.096504 6.012617 2.159555 6.409269 6.562600 3.192200 3.210323 7.028117 2.761345 7.352333 4.185233 5.966054 7.199414 1.759467 0.000000 3.098639 4.895036 3.735779 4.097547 7.557290 2.169008 5.588943 1.097483 4.964806 4.781479 3.157200 4.896451 6.519894 2.158491 6.191452 2.758317 6.163487 3.068303 2.502240 6.082929 6.482522 0.000000 3.067698 3.640460 3.022295 4.086641 6.685741 2.171551 4.290223 1.096931 3.711685 4.737246 3.923791 3.314718 5.403013 2.157750 5.065765 2.729012 5.233099 2.529489 3.070586 5.010912 5.033587 1.760282 0.000000 5.014208 3.099877 3.728081 6.336050 4.098311 5.064119 2.170026 4.376202 1.097327 6.505973 5.901366 3.154722 4.779920 5.192629 2.159840 5.154515 2.758461 5.092502 6.124114 3.068677 2.507642 4.761098 3.284505 0.000000 4.248014 3.066286 2.999290 6.758648 4.089074 4.739571 2.168180 4.128173 1.097748 5.881548 4.662100 3.920341 4.731105 5.309854 2.158464 5.383114 2.732536 5.106095 5.715738 2.520272 3.069541 4.156403 3.204031 1.762114 0.000000 2.486580 3.801263 3.190816 8.054680 10.164174 3.259971 5.634224 4.695127 6.412539 1.093966 4.004916 4.122724 3.723189 5.655266 7.873016 7.045182 8.807222 2.997509 3.532507 5.905682 6.220694 5.239350 4.886457 6.479423 6.138483 0.000000 2.486215 5.010096 3.859815 8.090172 10.789228 3.247464 6.684746 4.708169 7.229801 1.093864 3.228138 5.478499 5.189185 5.674098 8.663635 7.085025 9.419939 3.451670 3.030106 6.842796 7.451494 4.948984 5.211393 7.362121 6.703592 1.773415 0.000000 2.485423 4.156240 3.165145 8.982213 10.079148 4.007634 5.714460 5.305524 6.520563 1.093904 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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 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 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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 0.74952 1.22059 0.89614 1.08500 0.80709 0.21046 1.97046 1.97718 1.97660 0.01381 0.00917 0.00948 0.35173 0.46573 0.45646 0.05882 0.12269 0.13222 0.74952 1.22059 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4.379021 4.792709 5.581701 6.434536 3.123321 2.506764 4.678081 3.415410 7.266959 7.556767 7.972305 6.974201 6.459458 5.423155 7.487349 7.592351 6.160317 8.587693 8.477750 7.911273 3.084935 2.538522 5.425557 4.429156 1.787256 0.000000 7.076780 5.620534 5.960062 5.743892 2.102007 6.492877 4.270159 5.606479 2.818446 8.498626 8.049603 5.729786 7.301231 5.598555 2.171775 5.143099 1.107732 6.205572 7.478379 4.783459 4.490593 6.247967 4.654221 2.604769 3.128317 8.274331 9.293710 9.030128 8.602977 8.869762 7.528184 6.727103 5.888489 5.029728 7.468774 8.120886 7.589118 6.682722 5.270137 2.498059 3.088772 5.819508 4.079711 0.000000 6.236469 5.505627 5.391030 4.446233 2.187156 5.515586 4.207725 4.341135 2.767300 7.888058 6.930930 6.059848 7.177525 4.328862 2.174828 3.647867 1.120981 5.487323 6.423720 4.393958 4.785702 4.795863 3.447947 3.104325 2.510483 7.859894 8.567301 8.480507 7.591312 7.660539 6.272443 6.974683 6.482297 5.424813 7.567272 7.975517 7.262774 5.395861 4.307636 3.085138 2.542999 4.157953 2.530014 1.787079 0.000000 7.589684 8.759382 7.794965 1.024757 6.073431 5.977985 8.118847 4.674233 6.834269 9.119149 8.016123 9.241221 10.449798 3.408310 6.698563 2.119794 5.644487 6.117616 6.172740 8.143370 8.984306 4.839569 4.858675 7.081520 5.986305 9.197416 9.274559 10.033500 9.037271 8.149179 7.403397 9.799213 10.003126 8.450357 11.162116 10.958748 10.437535 3.613291 3.716288 7.679957 6.738806 2.409926 2.590619 5.938998 4.603352 0.000000 6.964785 8.102366 7.168749 1.025570 6.220545 5.214348 7.694936 4.189359 6.366939 8.285673 7.769109 8.273229 9.895277 2.736377 6.515210 2.108773 5.485368 5.076664 5.436779 7.932630 8.547880 4.716271 4.401915 6.380013 5.517428 8.188463 8.459036 9.262603 8.799499 7.935149 7.349894 8.750933 9.048344 7.384619 10.595340 10.313705 10.051645 3.014313 2.547006 7.467645 6.800343 2.990299 2.562859 5.503449 4.480213 1.697573 0.000000 8.787844 7.590096 7.799488 6.024172 1.024736 8.096711 5.977597 6.885430 4.674179 10.417657 9.399053 8.007816 9.119264 6.668565 3.408511 5.678833 2.119863 8.011279 8.981139 6.129643 6.160649 7.259663 6.030493 4.834644 4.864054 10.339157 11.136585 10.956621 9.986003 10.152478 8.658122 9.023223 8.155257 7.380448 9.280058 10.033006 9.190874 7.663529 6.585905 3.616394 3.714483 6.099138 4.633858 2.410387 2.590755 5.800342 5.976683 0.000000 8.209547 6.969958 7.178386 6.346512 1.025520 7.791667 5.216182 6.538577 4.187065 9.943925 8.534552 7.765716 8.289715 6.638377 2.736232 5.671090 2.108735 7.906911 8.698315 5.090677 5.429141 6.705554 5.623634 4.712041 4.397224 10.023490 10.682038 10.371536 9.020776 9.331052 7.698648 8.794102 7.940670 7.333726 8.467828 9.265666 8.185764 7.639616 6.786346 3.019747 2.543985 5.838692 4.607318 2.990239 2.563972 6.146947 6.533636 1.697587 0.000000 0.3058136 0.2293132 0.1467583 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= 242 242 242 242 242 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 72082 LenC2= 13409 LenP2D= 39347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.07D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1238.28777560965 -1238.50423603188 -0.216460422226 -1239.00792103426 -0.503685002377 -1239.01865637056 -0.010735336303 -1239.03429170080 -0.015635330237 -1239.03478090428 -0.000489203479 -1239.03479983874 -0.000018934461 -1239.03472304641 0.000076792323 -1239.03472319827 -0.000000151854 -1239.03472360175 -0.000000403480 -1239.03472365403 -0.000000052281 -1239.03472367235 -0.000000018324 -1239.03472367291 -0.000000000552 -1239.03472367290 0.000000000008 -1239.03472367291 -0.000000000016 -1239.03472367 15 1.234671116298e+03 -6.055840882136e+03 2.011440658975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327148. IVT= 209648 IEndB= 209648 NGot= 4160749568 MDV= 3668328921 LenX= 3668328921 LenY= 3668265980 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48170493e-02 -1.15334513e-02 -2.55531931e-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 14 14 8 7 7 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 -0.024167330 -0.001326673 -0.017280078 0.020777607 0.003908463 0.019377371 0.006458498 -0.001346935 -0.008896070 -0.007023559 -0.013420281 0.003506357 0.014149534 -0.007165683 -0.000388325 0.004751427 -0.001541632 0.002899808 -0.003798187 -0.001592532 -0.005478866 -0.004533997 0.001755045 0.003530168 0.002694162 0.004901375 -0.001588020 0.003439222 0.002471243 0.002798812 0.006288897 0.000510012 0.000883098 -0.004776554 -0.002001573 -0.000888525 -0.003362580 0.001378947 -0.003260030 0.007766539 -0.002048505 -0.007641342 -0.007713235 -0.007818291 0.001527400 -0.004177677 0.004833291 0.000451796 0.000222759 0.005841485 0.002441358 -0.002286908 0.000351387 0.009005273 -0.007936366 0.000674940 -0.002470617 0.004809603 0.005040584 -0.005237770 0.004137495 0.002525515 0.006859298 0.000779259 -0.001834013 -0.007080319 0.007703776 0.001083159 0.001772014 -0.002539468 -0.005267392 0.005291749 -0.004854934 -0.000612186 -0.005310000 -0.001712558 0.003135702 0.007651460 -0.006921452 -0.000454791 -0.002214796 0.001927331 0.006848710 -0.002553467 0.002843840 0.004854266 -0.004940825 -0.006918089 -0.000698451 -0.001983806 0.003642425 -0.005356546 -0.003745531 -0.007416025 0.000825555 0.003932477 0.004141509 0.001041454 0.005779591 -0.001128600 -0.007751616 -0.000197741 0.004114743 0.001177937 0.005904153 -0.006303659 0.004664938 0.002113725 0.002366012 0.005275001 -0.004685955 -0.005634358 -0.002976923 -0.001530709 -0.000916280 0.001728997 0.008128043 0.005058496 -0.001104353 0.004164942 0.003136343 0.005290688 -0.005515181 -0.000214429 -0.000566122 -0.007179361 0.015262751 0.008946941 -0.000419508 -0.002773187 -0.003608094 0.005794095 -0.015754771 0.001736716 -0.007416247 -0.000119918 -0.013281140 -0.003438551 -0.006448079 0.003550510 0.010350925 0.005802928 -0.012325631 0.000786240 0.007157045 0.009746501 -0.003608512 0.024167330 0.006283022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.05429112515 -1239.05430123196 -0.000010106803 -1239.05430118253 0.000000049427 -1239.05430127854 -0.000000096014 -1239.05430128154 -0.000000003001 -1239.05430128251 -0.000000000965 -1239.05430128251 0.000000000004 -1239.05430128 7 1.233404697313e+03 -6.027671752581e+03 1.998319249106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327148. IVT= 209648 IEndB= 209648 NGot= 4160749568 MDV= 3668328921 LenX= 3668328921 LenY= 3668265980 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.458736 -65.458709 -18.717638 -13.964564 -13.964481 -9.911661 -9.911518 -9.886111 -9.886100 -9.880107 -9.880087 -9.870890 -9.870605 -9.866904 -9.866066 -9.865555 -9.864305 -5.076176 -5.076131 -3.489059 -3.489035 -3.485586 -3.485563 -3.485356 -3.485329 -0.846814 -0.789203 -0.789086 -0.700815 -0.700730 -0.640726 -0.634343 -0.618657 -0.618583 -0.607052 -0.606373 -0.546321 -0.545663 -0.512395 -0.510230 -0.471491 -0.435011 -0.432834 -0.412176 -0.408884 -0.394036 -0.389542 -0.387697 -0.365698 -0.364713 -0.361757 -0.361137 -0.356857 -0.352145 -0.345330 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57.392646 57.404334 57.391708 57.388845 57.372951 57.376873 80.073707 80.073617 105.846417 369.759123 369.946278 1.233404697313D+03 PT16744S Fri Jun 9 22:00:33 2017 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 Si Si O N N 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 1.486839 1.482404 -0.984689 -0.519266 -0.520268 -0.856023 -0.844058 -0.340328 -0.344992 -1.045746 -1.049630 -1.060934 -1.042273 -0.350683 -0.351371 -0.441406 -0.441025 0.229496 0.233684 0.232879 0.226611 0.208742 0.201189 0.196740 0.214287 0.229902 0.239873 0.244525 0.243283 0.230892 0.243111 0.232192 0.243781 0.241996 0.236423 0.235983 0.244128 0.217324 0.183121 0.215407 0.184531 0.215801 0.184535 0.213258 0.186743 0.258844 0.247979 0.258079 0.248112 0.00000 -9.91166 -9.91152 -9.88611 -9.88610 -9.88011 -9.88009 -9.87089 -9.87061 -9.86690 -9.86607 -9.86555 -9.86431 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -65.45874 -65.45871 -18.71764 -13.96456 -13.96448 -9.91166 -9.91152 -9.88611 -9.88610 -9.88011 -9.88009 -9.87089 -9.87061 -9.86690 -9.86607 -9.86555 -9.86431 -5.07618 -5.07613 -3.48906 -3.48904 -3.48559 -3.48556 -3.48536 -3.48533 -0.84681 -0.78920 -0.78909 -0.70082 -0.70073 -0.64073 -0.63434 -0.61866 -0.61858 -0.60705 -0.60637 -0.54632 -0.54566 -0.51239 -0.51023 -0.47149 -0.43501 -0.43283 -0.41218 -0.40888 -0.39404 -0.38954 -0.38770 -0.36570 -0.36471 -0.36176 -0.36114 -0.35686 -0.35215 -0.34533 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74953 1.22059 0.89626 1.08549 0.81114 0.23193 1.96878 1.97645 1.97580 0.01455 0.00958 0.01006 0.33608 0.45809 0.44616 0.04973 0.13224 0.11368 0.74953 1.22059 0.89626 1.08549 0.81125 0.23194 1.97092 1.97517 1.97494 0.01321 0.01032 0.01067 0.36767 0.44105 0.43149 0.08339 0.10159 0.11119 1.13204 0.86006 0.88260 0.99469 1.08505 1.21433 1.20967 0.48476 0.57905 0.57546 1.15931 0.83120 0.83261 0.76605 1.20556 0.91022 0.95804 0.55106 0.17521 0.18030 1.15931 0.83120 0.83259 0.76592 1.10174 0.98786 0.98433 0.43665 0.24886 0.22125 1.17424 0.81431 0.69890 0.79635 0.88660 0.91497 0.89338 0.21921 0.21417 0.22556 1.17423 0.81431 0.69898 0.79587 0.92379 0.86930 0.90249 0.27040 0.13675 0.24822 1.17430 0.81420 0.72031 0.63119 0.90018 0.85125 0.89827 0.14223 0.03782 0.15127 1.17430 0.81420 0.72039 0.63058 0.89343 0.85076 0.90550 0.12995 0.04679 0.15784 1.17417 0.81443 0.70297 0.83359 0.91785 0.91995 0.91502 0.26008 0.26124 0.24971 1.17417 0.81443 0.70400 0.82937 0.90414 0.90837 0.94243 0.23744 0.24333 0.29300 1.17417 0.81442 0.70340 0.83190 0.90329 0.90690 0.94319 0.23884 0.24110 0.29649 1.17417 0.81443 0.70336 0.83176 0.90391 0.93919 0.91031 0.23599 0.29180 0.24118 1.17432 0.81419 0.72629 0.60436 0.89659 0.85948 0.89493 0.16315 0.05581 0.15881 1.17432 0.81419 0.72628 0.60437 0.89325 0.85650 0.90130 0.15404 0.04718 0.17576 1.17436 0.81426 0.73053 0.62198 0.90160 0.79288 0.91752 0.18718 0.04568 0.20501 1.17436 0.81426 0.73054 0.62185 0.84105 0.85646 0.91443 0.11852 0.10963 0.20994 0.50631 0.26767 0.50623 0.27404 0.50628 0.26620 0.50621 0.27494 0.51391 0.29146 0.51441 0.28219 0.51399 0.29390 0.51443 0.27994 0.50274 0.25950 0.50246 0.26339 0.50264 0.26120 0.50297 0.25752 0.50252 0.26954 0.50287 0.25253 0.50298 0.25886 0.50247 0.26653 0.50291 0.25491 0.50251 0.26545 0.50272 0.26154 0.50266 0.25727 0.51160 0.27582 0.51313 0.30962 0.51165 0.27602 0.51309 0.30901 0.51638 0.27912 0.51418 0.31173 0.51640 0.27950 0.51421 0.31134 0.50390 0.22564 0.50309 0.23805 0.50391 0.22568 0.50305 0.23793 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 Si Si O N N 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 1.513871 1.513332 -1.017697 -0.569566 -0.569730 -0.837681 -0.834345 -0.321022 -0.323747 -1.049007 -1.050666 -1.053697 -1.046088 -0.347939 -0.347182 -0.390990 -0.391039 0.226027 0.219725 0.227524 0.218849 0.194624 0.203403 0.192108 0.205635 0.237754 0.234156 0.236161 0.239516 0.227947 0.244594 0.238162 0.231003 0.242175 0.232047 0.235743 0.240068 0.212585 0.177248 0.212339 0.177901 0.204502 0.174094 0.204093 0.174449 0.270465 0.258863 0.270419 0.259014 0.00000 4.04328974e-02 -1.22184888e-01 -1.70378393e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1028 -0.3106 -0.0043 0.3272 -134.9820 -116.7118 -121.4510 -7.3109 -3.2174 0.4858 -10.6004 7.6698 2.9306 -7.3109 -3.2174 0.4858 -23.8983 -131.1714 -19.8498 74.9830 16.3043 -19.8783 20.8642 -39.9090 3.7010 21.5722 -4617.1355 -5035.1567 -1041.4328 322.9137 -362.9250 -58.9448 -314.3965 -320.8270 -283.3465 -1692.0211 -835.4192 -1019.7970 -70.1888 -160.7827 90.0136 0 -1239.0543013 9.182E-9 9.717E-6 -7.8811343,5.7022834,2.1788509,-5.4354592,-2.3920626,0.3611692 C01 [X(C12H32N2O1Si2)] 0.0404329 -0.1221849 -0.0017038 @ 0.000012516 0.000000099 0.000000391 -0.000009829 -0.000031223 -0.000003238 0.000005400 -0.000012398 0.000041333 0.000021891 0.000024981 -0.000000660 -0.000031737 0.000010066 0.000007962 -0.000008748 0.000008958 -0.000020744 0.000001852 0.000013088 0.000014114 0.000008154 0.000004519 -0.000004320 0.000003680 -0.000000981 -0.000013545 -0.000016213 -0.000004482 -0.000016663 -0.000011829 0.000012482 -0.000005173 0.000003014 0.000004033 -0.000000161 0.000022039 0.000003337 0.000014584 -0.000002372 -0.000001056 -0.000000362 -0.000000152 0.000001680 -0.000001844 -0.000021101 -0.000030669 0.000003064 0.000037152 -0.000014213 -0.000003776 0.000001112 0.000000394 0.000003733 0.000005943 -0.000004375 0.000003373 -0.000005389 0.000012843 -0.000005545 -0.000001726 -0.000007848 -0.000002719 -0.000001867 -0.000003654 0.000003786 -0.000016808 -0.000004835 0.000004359 0.000003909 0.000003325 0.000007254 0.000014102 -0.000001691 -0.000003573 0.000006455 0.000004177 -0.000001775 0.000008024 0.000008148 0.000005106 0.000005371 0.000003133 -0.000001825 -0.000005951 -0.000000443 -0.000006721 0.000004646 -0.000008879 0.000001876 0.000006504 0.000001473 0.000000794 -0.000006080 0.000000289 -0.000009137 -0.000002002 0.000000553 -0.000005455 -0.000009280 0.000008739 -0.000002713 -0.000002507 -0.000001960 -0.000009156 -0.000000078 0.000002266 -0.000001676 -0.000006783 0.000000784 -0.000002696 0.000001773 -0.000000927 -0.000000751 0.000001158 0.000003285 -0.000001290 -0.000000596 -0.000003306 0.000001417 -0.000005784 -0.000000499 0.000005985 0.000004328 0.000001321 -0.000000165 0.000005667 0.000005751 0.000000161 -0.000002885 0.000002986 0.000003066 -0.000008593 0.000000072 0.000000880 -0.000009745 0.000000152 0.000004663 -0.000003107 -0.000004491 -0.000006766 0.000003353 0.000001269 -0.000001992 0.000003118 -0.000006273 0.000006541 244.31219999999985 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000077231 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C12H32N2OSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.31219999999985 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3658.inp" -scrdir="/scratch/" chk=000077231-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077231 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 28 28 16 14 14 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 27.9769284 27.9769284 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000057 0.093354 0.024692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.133318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.8935158345 250 560 250 77 77 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.31219999999985 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379640 0.000000 1.711312 1.710789 0.000000 6.764470 8.082289 7.048691 0.000000 8.135345 6.765313 7.053073 6.193660 0.000000 1.916743 4.492881 2.926202 5.072183 7.633976 0.000000 4.560640 1.916110 2.920600 7.625001 5.072060 5.245583 0.000000 2.917341 4.824806 3.422197 3.872799 6.465702 1.549979 4.991725 0.000000 4.818692 2.916619 3.410012 6.376458 3.872465 4.908034 1.549547 4.368047 0.000000 1.911239 4.171945 2.956432 8.211961 9.779948 3.145838 5.814057 4.543641 6.232925 0.000000 1.907814 4.423042 2.923846 7.328016 8.687122 3.157306 5.275141 3.608471 5.717845 3.139702 0.000000 4.275820 1.910823 2.939937 8.484117 7.319846 5.008232 3.154232 5.577310 3.615263 4.506814 5.792032 0.000000 4.258115 1.909933 2.949425 9.793292 8.212517 5.840895 3.145883 6.309518 4.542595 4.620634 4.782815 3.140746 0.000000 4.324741 6.078536 4.815315 2.486682 6.476418 2.585883 6.074879 1.545782 5.130480 5.728400 5.073717 6.544335 7.704177 0.000000 6.134665 4.324832 4.814593 6.464939 2.486800 6.074814 2.585494 5.220166 1.545738 7.681443 6.774233 5.068342 5.728230 5.761676 0.000000 5.485042 6.786154 5.711777 1.477717 5.604171 3.962599 6.345021 2.574929 5.223446 7.075851 5.965052 7.392086 8.428828 1.542708 5.429899 0.000000 6.800211 5.485838 5.713737 5.524959 1.477608 6.297755 3.962294 5.253042 2.574335 8.381466 7.533309 5.961336 7.075987 5.367427 1.542766 4.765590 0.000000 2.491249 4.453599 3.136079 5.156105 7.605964 1.110043 5.281506 2.186551 4.820013 3.288582 4.090064 4.535627 5.959236 2.790199 6.068260 4.219079 6.201906 0.000000 2.507686 5.493432 3.869255 5.248079 8.571620 1.110224 6.327390 2.193260 6.006571 3.316340 3.395115 5.965252 6.696333 2.857105 7.129046 4.302899 7.275998 1.775014 0.000000 4.622109 2.492230 3.137733 7.719878 5.167871 5.420827 1.109798 5.025795 2.186823 6.037940 4.920458 4.089392 3.281156 6.205779 2.798712 6.361489 4.230122 5.674406 6.446186 0.000000 5.552750 2.504363 3.863292 8.532129 5.237078 6.296510 1.110281 6.075302 2.192701 6.639496 6.270832 3.375969 3.323680 7.097852 2.848523 7.308893 4.292028 6.250676 7.383379 1.775123 0.000000 3.132369 5.275002 3.800529 4.174258 6.799649 2.189861 5.364162 1.109962 4.901526 4.854480 3.180446 6.307786 6.541572 2.177272 5.607844 2.823763 5.723687 3.103879 2.530555 5.166813 6.468793 0.000000 3.040006 4.080576 2.944703 4.155716 5.525830 2.180154 3.979047 1.108964 3.275175 4.778980 3.820774 4.914214 5.674051 2.179670 4.125099 2.777381 4.266096 2.561562 3.101326 4.051517 5.046692 1.775005 0.000000 5.166334 3.120112 3.768625 6.564620 4.171099 5.125703 2.189297 4.764689 1.110032 6.351666 6.353513 3.173879 4.851832 5.355983 2.177440 5.563511 2.815406 4.792444 6.221748 3.104169 2.536237 5.484913 3.743542 0.000000 4.069209 3.049669 2.940030 5.461220 4.158126 3.922462 2.179213 3.267762 1.108818 5.633631 4.968037 3.856175 4.777537 4.059041 2.179632 4.232484 2.784524 3.926128 4.999807 2.554056 3.100811 3.822666 2.170264 1.775344 0.000000 2.526016 4.154153 3.193089 8.252283 9.747639 3.352658 5.855231 4.800513 6.166170 1.105570 4.098797 4.004912 4.799492 5.819664 7.672775 7.213353 8.302018 3.115329 3.610641 6.273423 6.604702 5.330459 4.966128 6.089528 5.637916 0.000000 2.529415 5.243853 3.907656 8.350585 10.543620 3.373600 6.814578 4.828982 7.145247 1.106338 3.382940 5.568338 5.661232 5.887167 8.552640 7.298202 9.156880 3.611326 3.166651 6.977402 7.684486 5.038599 5.287276 7.283679 6.448327 1.788289 0.000000 2.527048 4.137873 3.210444 9.158222 10.247109 4.106994 5.891591 5.389010 6.566947 1.105674 3.335568 4.593010 4.112433 6.679412 8.013361 7.953066 8.878627 4.300731 4.334493 6.053910 6.614685 5.601163 5.502812 6.732227 6.100575 1.789926 1.787596 0.000000 2.518790 4.385520 3.173838 8.369890 9.202347 4.112171 5.353061 4.621911 6.073384 3.329344 1.105341 5.857337 4.288589 6.122615 7.140733 6.977348 8.075791 4.938731 4.392757 4.930675 6.237855 4.225657 4.687770 6.728714 5.484761 4.335460 3.664620 3.147794 0.000000 2.530783 5.454938 3.884482 7.449070 9.498444 3.388102 6.343953 3.927106 6.684095 3.389020 1.106118 6.691330 5.800689 5.228464 7.716252 6.183834 8.357291 4.382751 3.255955 5.998146 7.356698 3.381849 4.406390 7.286565 5.853984 4.404779 3.261817 3.674657 1.789416 0.000000 2.520125 4.537346 3.138557 6.817111 7.942020 3.373115 4.975366 3.320544 5.313234 4.097108 1.104860 6.072033 5.033715 4.769246 6.170905 5.403450 6.895527 4.366737 3.730596 4.463434 5.999224 2.682093 3.412712 6.086990 4.538239 4.959628 4.399585 4.338346 1.786032 1.790454 0.000000 4.188765 2.524062 3.187348 8.974015 8.357707 5.043653 4.111474 5.892543 4.622479 3.943310 5.782426 1.105583 3.342575 6.880989 6.115076 7.903081 6.967750 4.529947 5.867946 4.942012 4.381703 6.617017 5.406785 4.208345 4.713115 3.305666 4.972919 3.962141 5.794842 6.582481 6.253846 0.000000 5.329724 2.531227 3.896052 9.295495 7.453588 6.089499 3.391215 6.565929 3.952899 5.520884 6.745412 1.106291 3.377019 7.491683 5.235516 8.231764 6.195859 5.604340 7.063008 4.379713 3.240852 7.285300 5.818675 3.412229 4.456121 5.005807 6.593061 5.491103 6.719090 7.686877 6.977386 1.788307 0.000000 4.364611 2.524969 3.170960 7.683724 6.793982 4.653703 3.360118 5.123009 3.316771 4.752985 6.023018 1.105243 4.099819 5.878745 4.749604 6.704462 5.386703 4.017240 5.627377 4.363343 3.692283 5.985541 4.463917 2.651270 3.454787 4.154789 5.733054 5.078205 6.280893 6.863221 6.230494 1.788012 1.789390 0.000000 5.314793 2.529556 3.902802 10.539207 8.356668 6.811579 3.381417 7.216676 4.839067 5.617527 5.872185 3.376620 1.106233 8.553580 5.894183 9.201445 7.304803 6.842589 7.709291 3.608423 3.182685 7.494109 6.491947 5.052352 5.296285 5.681797 6.674632 5.083444 5.358976 6.899496 6.064258 3.669981 3.240981 4.391235 0.000000 4.173445 2.526021 3.199213 10.233890 9.158138 5.881232 4.106650 6.598561 5.387241 4.076904 4.763159 3.345593 1.105619 8.004291 6.678677 8.891331 7.952537 5.969367 6.619038 4.292260 4.342257 6.844771 6.114268 5.596663 5.501439 4.244043 5.080248 3.390290 4.187328 5.667956 5.243610 3.171396 3.672057 4.352940 1.788257 0.000000 4.336206 2.521355 3.182852 9.838023 8.246015 5.992564 3.343705 6.321864 4.787151 4.923197 4.405368 4.098323 1.105327 7.786585 5.810965 8.415089 7.205495 6.302754 6.802673 3.098215 3.612803 6.367274 5.710059 5.316974 4.946488 5.321714 5.875765 4.380625 3.781631 5.433243 4.537009 4.349241 4.390428 4.960838 1.789112 1.789262 0.000000 4.681715 6.898003 5.492564 2.691940 7.515618 2.861949 7.055398 2.193618 6.195386 5.900688 5.287082 7.347702 8.429635 1.107275 6.852553 2.164996 6.453337 3.155372 2.686740 7.144021 8.102250 2.524933 3.102327 6.417847 5.111037 6.044992 5.850513 6.901231 6.380788 5.207988 5.076340 7.560639 8.344401 6.710871 9.339693 8.627668 8.483430 0.000000 4.569367 6.009459 4.905655 2.730641 6.456783 2.786779 6.076622 2.177972 5.027437 5.764331 5.668583 6.149517 7.750343 1.111467 5.747151 2.177287 5.262237 2.529888 3.154896 6.400970 7.027784 3.091893 2.550330 5.018683 4.045732 5.641930 5.986318 6.754243 6.669335 5.892690 5.490689 6.469798 7.063650 5.352994 8.534814 8.022332 7.985723 1.779031 0.000000 6.942828 4.669436 5.481796 7.477777 2.695848 7.023646 2.853868 6.269516 2.193478 8.372429 7.611775 5.261138 5.891522 6.822481 1.107236 6.502714 2.165171 6.949605 8.101816 3.156568 2.668733 6.676940 5.165816 2.531287 3.102496 8.307608 9.306796 8.614381 7.869835 8.602382 7.050652 6.355114 5.193343 5.030322 5.848430 6.891974 6.030192 7.919726 6.736111 0.000000 6.150443 4.581150 4.919436 6.581950 2.728214 6.203695 2.793669 5.236007 2.177767 7.820106 6.471154 5.674472 5.773000 5.890586 1.111422 5.449845 2.177955 6.391792 7.211449 2.547026 3.153767 5.401921 4.179508 3.092112 2.543299 7.965881 8.650956 8.099430 6.797095 7.404606 5.738197 6.675895 5.903820 5.486261 5.999682 6.762013 5.642046 6.933154 6.081236 1.778931 0.000000 5.626515 7.128892 5.965341 2.102095 5.962958 4.274004 6.649266 2.816175 5.677537 7.306374 5.741622 7.972257 8.623049 2.172219 5.795358 1.107669 5.262239 4.776800 4.506410 6.480853 7.645111 2.610874 3.111133 6.191809 4.675590 7.601678 7.466951 8.126148 6.747187 5.879607 5.058163 8.474994 8.829125 7.396136 9.437991 9.097700 8.468486 2.501680 3.088737 6.888664 5.601104 0.000000 5.498613 6.222116 5.382836 2.186842 4.504189 4.205186 5.537224 2.771553 4.312123 7.173021 6.051856 6.847367 7.906607 2.174497 4.367383 1.120944 3.649512 4.379020 4.792709 5.581701 6.434536 3.123321 2.506765 4.678081 3.415410 7.266959 7.556767 7.972306 6.974201 6.459458 5.423155 7.487349 7.592352 6.160317 8.587693 8.477750 7.911274 3.084935 2.538521 5.425557 4.429156 1.787256 0.000000 7.076780 5.620534 5.960063 5.743892 2.102007 6.492878 4.270159 5.606479 2.818446 8.498627 8.049603 5.729786 7.301230 5.598555 2.171774 5.143099 1.107731 6.205572 7.478379 4.783458 4.490593 6.247967 4.654221 2.604769 3.128317 8.274331 9.293710 9.030128 8.602978 8.869762 7.528183 6.727103 5.888489 5.029728 7.468773 8.120886 7.589118 6.682723 5.270137 2.498059 3.088771 5.819508 4.079712 0.000000 6.236468 5.505627 5.391030 4.446234 2.187156 5.515586 4.207725 4.341135 2.767300 7.888059 6.930930 6.059848 7.177524 4.328862 2.174828 3.647866 1.120980 5.487322 6.423720 4.393957 4.785702 4.795863 3.447947 3.104325 2.510483 7.859894 8.567301 8.480507 7.591312 7.660539 6.272443 6.974684 6.482297 5.424813 7.567272 7.975517 7.262774 5.395862 4.307636 3.085137 2.542998 4.157953 2.530015 1.787079 0.000000 7.589684 8.759382 7.794964 1.024757 6.073432 5.977985 8.118847 4.674232 6.834269 9.119149 8.016123 9.241221 10.449798 3.408310 6.698563 2.119794 5.644487 6.117615 6.172740 8.143369 8.984306 4.839568 4.858675 7.081520 5.986304 9.197415 9.274559 10.033500 9.037271 8.149178 7.403397 9.799213 10.003126 8.450358 11.162116 10.958748 10.437535 3.613291 3.716287 7.679956 6.738806 2.409925 2.590619 5.938999 4.603352 0.000000 6.964784 8.102366 7.168749 1.025570 6.220546 5.214348 7.694936 4.189358 6.366939 8.285673 7.769108 8.273229 9.895277 2.736376 6.515210 2.108772 5.485368 5.076663 5.436779 7.932630 8.547879 4.716270 4.401915 6.380013 5.517427 8.188463 8.459035 9.262603 8.799499 7.935148 7.349894 8.750933 9.048344 7.384619 10.595339 10.313706 10.051645 3.014313 2.547005 7.467644 6.800342 2.990298 2.562858 5.503449 4.480213 1.697573 0.000000 8.787844 7.590097 7.799488 6.024172 1.024737 8.096712 5.977597 6.885431 4.674179 10.417658 9.399054 8.007816 9.119264 6.668565 3.408511 5.678832 2.119864 8.011279 8.981139 6.129643 6.160650 7.259663 6.030493 4.834645 4.864054 10.339157 11.136585 10.956621 9.986004 10.152478 8.658123 9.023224 8.155257 7.380449 9.280058 10.033006 9.190874 7.663529 6.585905 3.616394 3.714483 6.099138 4.633858 2.410387 2.590756 5.800342 5.976683 0.000000 8.209547 6.969958 7.178386 6.346512 1.025520 7.791667 5.216182 6.538577 4.187065 9.943926 8.534553 7.765716 8.289715 6.638377 2.736232 5.671089 2.108736 7.906911 8.698315 5.090677 5.429141 6.705553 5.623634 4.712041 4.397224 10.023490 10.682038 10.371536 9.020777 9.331052 7.698648 8.794102 7.940670 7.333726 8.467828 9.265666 8.185764 7.639616 6.786345 3.019747 2.543984 5.838692 4.607318 2.990239 2.563971 6.146947 6.533636 1.697587 0.000000 C12H32N2OSi2 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 0 244.31219999999985 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,16,17,6,7,4,5,3,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:49SiSiONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1;s2;s6;s7;s1;s1;s2;s2;s8;s9;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058136 0.2293132 0.1467583 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= 15225 NPrTT= 72082 LenC2= 13409 LenP2D= 39347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.07D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1238.34584316785 -1238.53249256003 -0.186649392178 -1239.01383123920 -0.481338679169 -1239.02847294780 -0.014641708599 -1239.05362470421 -0.025151756409 -1239.05417455812 -0.000549853912 -1239.05420387424 -0.000029316118 -1239.05420657108 -0.000002696840 -1239.05432406331 -0.000117492234 -1239.05432555486 -0.000001491544 -1239.05432542148 0.000000133381 -1239.05432561226 -0.000000190783 -1239.05432561605 -0.000000003796 -1239.05432561628 -0.000000000221 -1239.05432561622 0.000000000058 -1239.05432562 15 1.233404591188e+03 -6.027671446646e+03 1.998319014007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209572 IEndB= 209572 NGot= 402653184 MDV= 402523003 LenX= 402523003 LenY= 402460062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.81D+02 3.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 7.00D+00 4.05D-01. 147 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.22D-02 1.08D-02. 147 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.56D-06 1.14D-04. 53 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 8.39D-11 8.15D-07. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.12D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 645 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.243 -0.478 191.985 -0.089 1.866 172.356 300.534 -0.202 286.298 -0.259 1.853 288.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5381.100S Fri Jun 9 22:23:13 2017 -65.45875 -65.45871 -18.71765 -13.96456 -13.96448 -9.91166 -9.91151 -9.88611 -9.88610 -9.88010 -9.88008 -9.87089 -9.87060 -9.86690 -9.86606 -9.86557 -9.86432 -5.07619 -5.07613 -3.48907 -3.48904 -3.48560 -3.48556 -3.48537 -3.48533 -0.84683 -0.78920 -0.78908 -0.70081 -0.70073 -0.64073 -0.63434 -0.61866 -0.61858 -0.60706 -0.60638 -0.54632 -0.54566 -0.51239 -0.51023 -0.47150 -0.43501 -0.43283 -0.41217 -0.40888 -0.39403 -0.38954 -0.38770 -0.36570 -0.36471 -0.36176 -0.36114 -0.35686 -0.35215 -0.34533 -0.34365 -0.34078 -0.34025 -0.33247 -0.32767 -0.32104 -0.31947 -0.31099 -0.30519 -0.30405 -0.28772 -0.28644 -0.27928 -0.27855 -0.27205 -0.26695 -0.25638 -0.24452 -0.21438 -0.21299 -0.16842 -0.16452 0.03322 0.05981 0.06321 0.06434 0.06793 0.06893 0.08336 0.08756 0.08850 0.09218 0.10380 0.11470 0.11914 0.12093 0.12420 0.12861 0.13025 0.13224 0.13393 0.14324 0.14754 0.15250 0.15608 0.16170 0.16299 0.16509 0.17052 0.17402 0.18080 0.18188 0.18741 0.19521 0.19673 0.20221 0.20419 0.20534 0.20887 0.20940 0.21150 0.21736 0.21994 0.22781 0.23074 0.23830 0.24105 0.24214 0.25412 0.25506 0.26127 0.27408 0.27636 0.28032 0.28652 0.29020 0.29698 0.29951 0.30106 0.30745 0.30957 0.31779 0.32330 0.33444 0.33783 0.34937 0.35785 0.36489 0.37425 0.37648 0.37912 0.39340 0.39999 0.40413 0.41799 0.42795 0.43867 0.44878 0.45675 0.47451 0.48465 0.48755 0.49243 0.50008 0.51246 0.51471 0.52018 0.53226 0.54887 0.55442 0.56696 0.58444 0.58593 0.62893 0.64294 0.64512 0.65282 0.67252 0.77938 0.78322 0.84205 0.84596 0.84771 0.86272 0.88423 0.90970 0.91465 0.92317 0.92943 0.93867 0.94492 0.95899 0.96346 0.98586 0.98749 1.00071 1.01079 1.01534 1.01744 1.02490 1.02997 1.04374 1.05139 1.06155 1.06640 1.09515 1.09935 1.10368 1.12116 1.12708 1.13141 1.14035 1.14645 1.16059 1.16349 1.17809 1.18867 1.19259 1.20533 1.21421 1.24293 1.24843 1.26007 1.30125 1.36339 1.36628 1.45628 1.48757 1.52846 1.64438 4.93578 4.95568 4.99934 5.05554 5.11079 5.13555 5.53216 5.70357 22.50833 22.54333 22.59913 22.60408 22.60719 22.61546 22.61660 22.63319 22.65959 22.67044 22.69096 22.70603 31.47386 31.47502 41.55331 142.86326 143.03423 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 Si Si O N N 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 1.513897 1.513157 -1.017549 -0.569555 -0.569738 -0.837517 -0.834405 -0.321155 -0.323776 -1.049140 -1.050721 -1.053914 -1.045978 -0.347897 -0.347173 -0.390968 -0.391054 0.226010 0.219671 0.227497 0.218836 0.194646 0.203433 0.192131 0.205636 0.237766 0.234140 0.236164 0.239560 0.227997 0.244638 0.238244 0.231096 0.242270 0.232028 0.235719 0.240051 0.212565 0.177243 0.212351 0.177900 0.204497 0.174077 0.204107 0.174451 0.270464 0.258864 0.270419 0.259017 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 O N N C C C C C C C C C C C C 1.513897 1.513157 -1.017549 -0.040227 -0.040303 -0.391836 -0.388072 0.076924 0.073991 -0.341070 -0.338527 -0.342304 -0.338179 0.041911 0.043079 -0.012394 -0.012497 0.00000 -1.28287661e-01 1.57504126e-03 8.05113598e-03 2.26243274e+02 -4.78488229e-01 1.91985479e+02 -8.88567004e-02 1.86587288e+00 1.72356149e+02 -11.0491 -7.0162 -0.0013 -0.0011 -0.0007 5.5481 9.5883 21.5285 23.9151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6136 20.3972 23.7466 26.8216 43.5298 51.4188 64.4061 66.1163 70.2138 96.9134 104.6791 118.2895 123.0513 128.3164 131.5984 143.9113 147.2325 155.0340 157.6900 168.8791 172.3303 182.4788 183.0272 214.1474 225.4078 229.7698 241.2085 247.7886 287.7887 304.6794 334.2731 344.8989 355.8495 450.0431 456.3672 461.9883 594.4401 608.6842 612.5360 637.8299 686.5416 690.9781 694.4870 695.5368 714.5363 716.5295 757.0042 759.3641 799.2208 800.1565 814.4824 818.7604 853.5369 858.8484 883.6024 901.0382 904.7263 916.1157 957.6244 957.8568 1004.2513 1005.5443 1022.0651 1028.3485 1033.4268 1063.4884 1064.8835 1089.3342 1091.5634 1114.5498 1115.6875 1181.1889 1183.5976 1220.4116 1221.0518 1247.8311 1249.5997 1280.5400 1284.4153 1289.6206 1290.5769 1292.9320 1293.7614 1295.7803 1299.4256 1300.2335 1302.9176 1340.4839 1343.2153 1384.0475 1384.7573 1428.8918 1429.0451 1441.4034 1443.2989 1444.2706 1445.1243 1449.5489 1450.7555 1456.5095 1457.7636 1461.6940 1465.2597 1474.1998 1477.5940 1491.3301 1492.7498 1636.6620 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