Gaussian 09 GINC-KIMIK2125 CBGUSER 000051145 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27099.inp" -scrdir="/scratch/" chk=000051145.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 000051145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 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 16 17 17 18 18 18 19 19 19 3 14 17 55 4 5 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 15 37 38 16 39 40 17 45 46 18 41 42 19 43 44 47 48 49 50 51 52 53 54 1.4285 1.4186 1.4224 0.9724 1.5359 1.5341 1.0992 1.5337 1.0949 1.0967 1.5289 1.0968 1.0983 1.5316 1.0955 1.0962 1.5303 1.0964 1.0954 1.5316 1.097 1.0971 1.5296 1.0969 1.0968 1.5323 1.0973 1.0976 1.5296 1.0967 1.0969 1.5304 1.0973 1.0974 1.5285 1.0969 1.0968 1.5165 1.0965 1.093 1.5207 1.0964 1.0964 1.5203 1.0963 1.0961 1.0946 1.0939 1.0946 1.0944 1.0945 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 3 17 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 15 15 37 11 11 11 16 16 39 1 1 1 17 17 45 12 12 12 18 18 41 13 13 13 19 19 43 2 2 2 14 14 47 15 15 15 49 49 50 16 16 16 52 52 53 1 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 18 18 18 18 18 18 19 19 19 19 19 19 14 55 4 5 20 5 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 45 46 45 46 46 18 41 42 41 42 42 19 43 44 43 44 44 14 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 111.2645 107.0301 109.3682 108.7287 108.7438 115.8856 107.6142 106.273 114.666 110.2771 109.1613 108.1946 108.747 105.3755 113.5262 109.856 108.4513 110.4238 109.2657 104.9415 111.004 110.1674 109.8347 109.0497 109.3001 107.4066 111.2308 109.67 110.1158 109.8119 108.6059 107.3192 113.4112 109.5734 109.1164 108.7553 108.9944 106.7754 111.3241 109.6598 109.4674 109.4716 109.6588 107.1662 115.7413 108.8442 108.5466 108.6972 108.2902 106.3202 111.3344 109.6433 109.4906 109.6274 109.496 107.155 115.6254 108.6156 108.412 108.8747 108.6038 106.317 111.3216 109.6704 109.4878 109.483 109.657 107.1266 109.0506 109.1035 111.6125 109.1337 108.5998 109.3053 113.4899 109.2283 109.2415 109.0159 108.8101 106.8412 111.4949 109.8593 109.8652 109.0751 109.2176 107.2267 109.0375 107.8394 108.8372 110.6551 110.8356 109.5645 110.8922 110.3495 110.8738 108.1606 108.2953 108.1715 110.9916 111.0119 110.2529 108.3143 108.0854 108.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 55 55 55 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 1 1 1 45 45 45 46 46 46 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 3 3 3 14 14 14 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 5 20 17 45 46 14 47 48 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 80.01 -152.5578 -37.2488 179.9988 60.8832 -60.0169 179.9514 59.7496 -59.0325 65.1024 -57.3068 -172.6232 -58.1885 179.4023 64.0859 -176.9297 60.6611 -54.6553 174.9521 -60.8625 53.3094 -61.4229 62.7626 176.9344 58.0522 -177.7623 -63.5905 -176.4581 62.6466 -55.4701 -52.9286 -173.8238 68.0594 61.0432 -59.852 -177.9688 179.0277 -59.303 58.5758 55.1507 176.82 -65.3012 -59.7851 61.8842 179.7631 178.6007 56.8781 -59.7013 -59.8472 178.4302 61.8508 57.2982 -64.4243 178.9962 -178.7501 -57.4546 59.8487 59.6633 -179.0413 -61.7379 -57.4115 63.8839 -178.8127 176.3985 -60.8774 54.4435 -61.423 61.301 176.6219 54.6324 177.3565 -67.3226 -178.67 59.8428 -57.4509 59.9248 -61.5624 -178.8562 -57.3804 -178.8676 63.8386 -177.663 59.642 -55.4825 59.5353 -63.1597 -178.2841 -55.5715 -178.2665 66.609 178.6412 57.3258 -59.9477 -59.8624 178.8222 61.5487 57.4253 -63.8901 178.8364 178.0827 -60.0571 56.4774 -59.3596 62.5005 179.035 56.0045 177.8646 -65.6009 178.6177 57.5744 -60.1554 -59.9576 178.9991 61.2693 57.3053 -63.738 178.5322 -60.88 57.5715 179.3326 58.2169 176.6684 -61.5705 177.2932 -64.2553 57.5058 -60.2407 179.9314 60.1018 177.7809 57.953 -61.8766 61.6052 -58.2227 -178.0523 60.2118 -60.3135 179.9466 -178.2886 61.1862 -58.5537 -61.3915 178.0833 58.3434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 330 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 13566 LenP2D= 40220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.08D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00308 0.00323 0.00332 0.00340 0.00343 0.00360 0.00365 0.00369 0.00375 0.00383 0.00388 0.00410 0.00493 0.00497 0.00605 0.00965 0.01093 0.03365 0.03421 0.03444 0.03464 0.03467 0.03469 0.03473 0.03477 0.03505 0.03538 0.03552 0.03571 0.04101 0.04756 0.04791 0.04794 0.04803 0.04807 0.04812 0.04820 0.04824 0.04827 0.04846 0.04865 0.04878 0.05026 0.05234 0.05541 0.05542 0.05616 0.05629 0.05889 0.06068 0.06198 0.07912 0.08344 0.08385 0.08394 0.08435 0.08439 0.08448 0.08455 0.08457 0.08472 0.08484 0.08587 0.08710 0.11328 0.11497 0.12192 0.12249 0.12268 0.12272 0.12274 0.12291 0.12297 0.12304 0.12312 0.12318 0.12408 0.12503 0.13469 0.14340 0.15994 0.16000 0.16001 0.16002 0.16015 0.16037 0.16455 0.17523 0.20374 0.21607 0.21754 0.21883 0.21904 0.21906 0.21908 0.21909 0.21914 0.21945 0.21963 0.22025 0.22724 0.23862 0.24452 0.27830 0.29025 0.29200 0.29251 0.29301 0.29347 0.29394 0.29429 0.29478 0.29524 0.29569 0.29631 0.29945 0.30307 0.30969 0.32835 0.33668 0.33883 0.33930 0.33954 0.33976 0.33989 0.34015 0.34019 0.34024 0.34028 0.34033 0.34039 0.34043 0.34056 0.34065 0.34074 0.34081 0.34085 0.34098 0.34114 0.34116 0.34151 0.34180 0.34204 0.34225 0.34265 0.34283 0.34288 0.34296 0.34306 0.34309 0.34323 0.34467 0.34865 0.35966 0.41907 0.42191 0.46859 0.52778 RFO step: Lambda=-5.30063329D-07. 1 2 3 0.00185393 0.00000167 0.00000000 0.00000104 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 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.80661 2.78101 2.76675 1.87807 2.92475 2.90961 2.10903 2.91830 2.09653 2.09522 2.92131 2.09124 2.09365 2.92087 2.09553 2.09412 2.92005 2.09871 2.09562 2.92019 2.09863 2.09859 2.92055 2.09793 2.09749 2.92088 2.09778 2.09825 2.91982 2.09826 2.09838 2.92126 2.09818 2.09811 2.92169 2.09805 2.09829 2.89356 2.10060 2.09890 2.91810 2.09617 2.09625 2.91759 2.09633 2.09643 2.09901 2.08475 2.09103 2.08938 2.09101 2.09091 2.09106 2.08933 2.00736 1.84543 1.94247 1.83257 1.88284 2.00836 1.89105 1.90250 2.00069 1.89690 1.89043 1.90671 1.91857 1.84394 1.98813 1.90439 1.87843 1.92159 1.90829 1.85809 1.97113 1.91617 1.90328 1.89937 1.91463 1.85572 1.96486 1.91352 1.91978 1.90455 1.90145 1.85644 1.97168 1.90834 1.91264 1.90738 1.90683 1.85321 1.97746 1.90704 1.90639 1.90723 1.90818 1.85344 1.98141 1.90649 1.90467 1.90717 1.90671 1.85301 1.97700 1.90735 1.90775 1.90721 1.90676 1.85371 1.97602 1.90901 1.90926 1.90554 1.90599 1.85404 1.97829 1.90829 1.90835 1.90586 1.90548 1.85342 1.83722 1.91475 1.94442 1.92768 1.93401 1.90517 1.97234 1.90448 1.90438 1.91242 1.91235 1.85410 1.97183 1.90484 1.90494 1.91243 1.91203 1.85402 1.93359 1.93519 1.85456 1.90737 1.93000 1.90258 1.93683 1.94730 1.93681 1.88145 1.87763 1.88101 1.93675 1.93682 1.94702 1.87760 1.88144 1.88141 1.18904 -2.91043 -0.88328 2.86287 0.78866 -1.32297 0.83350 -1.28750 2.93063 1.06707 -1.07162 -3.06694 -1.01467 3.12983 1.13451 3.13446 0.99578 -0.99955 3.08378 -1.04446 0.96505 -1.05767 1.09728 3.10679 1.07022 -3.05802 -1.04851 -2.97634 1.18374 -0.84296 -0.84297 -2.96608 1.29041 1.17286 -0.95025 -2.97694 -3.01366 -0.89008 1.14546 1.12394 -3.03567 -1.00013 -0.91159 1.21199 -3.03566 -3.09646 1.05862 -0.96596 -0.96391 -3.09202 1.16659 1.05972 -1.06839 -3.09297 -3.11004 -0.97914 1.04148 1.04448 -3.10780 -1.08718 -0.97561 1.15530 -3.10727 -3.11997 -0.98683 1.03200 -0.99132 1.14181 -3.12254 1.02945 -3.12059 -1.10176 -3.12788 1.02451 -0.99737 1.02450 -1.10630 -3.12817 -0.99721 -3.12802 1.13330 -3.12380 1.03019 -0.99385 1.02663 -1.10257 -3.12662 -0.99372 -3.12291 1.13622 -3.13055 1.02201 -1.00037 -0.99967 -3.13029 1.13051 1.02157 -1.10906 -3.13144 -3.13227 -1.00004 1.01884 -1.00114 1.13110 -3.13321 1.01915 -3.13180 -1.11293 -3.13464 1.01638 -1.00291 -1.00266 -3.13483 1.12907 1.01676 -1.11540 -3.13469 -1.03180 1.10549 -3.08330 1.03374 -3.11216 -1.01776 -3.13600 -0.99872 1.09568 -1.03839 -3.13691 1.04833 3.11701 1.01848 -1.07946 1.08921 -1.00931 -3.10726 1.04536 -1.04127 -3.13956 -3.10992 1.08663 -1.01165 -1.08239 3.11417 1.01588 -0.00018 0.00003 0.00026 0.00007 0.00005 -0.00007 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00033 -0.00002 -0.00009 0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00002 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0.00000 0.00000 0.00000 0.00008 -0.00030 0.00018 0.00004 0.00003 0.00035 -0.00029 0.00007 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00006 0.00006 -0.00010 0.00024 -0.00019 0.00005 0.00002 -0.00002 0.00004 -0.00007 0.00008 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00083 0.00079 0.00085 0.00155 0.00159 0.00181 0.00169 0.00153 0.00154 0.00063 0.00114 0.00093 0.00066 0.00117 0.00097 0.00056 0.00107 0.00086 0.00068 0.00056 0.00053 0.00037 0.00025 0.00022 0.00055 0.00043 0.00040 -0.00026 -0.00014 -0.00032 -0.00079 -0.00068 -0.00085 -0.00072 -0.00061 -0.00078 -0.00009 -0.00016 -0.00013 0.00009 0.00002 0.00005 0.00001 -0.00006 -0.00003 -0.00064 -0.00065 -0.00068 -0.00075 -0.00076 -0.00079 -0.00056 -0.00057 -0.00060 0.00027 0.00020 0.00036 0.00030 0.00024 0.00040 0.00038 0.00031 0.00048 -0.00028 -0.00023 -0.00033 -0.00029 -0.00023 -0.00033 -0.00023 -0.00018 -0.00028 -0.00011 -0.00013 -0.00014 -0.00004 -0.00005 -0.00006 -0.00016 -0.00017 -0.00018 -0.00010 -0.00014 -0.00009 -0.00009 -0.00014 -0.00009 -0.00003 -0.00008 -0.00003 -0.00023 -0.00017 -0.00028 -0.00023 -0.00018 -0.00028 -0.00020 -0.00015 -0.00025 -0.00034 -0.00037 -0.00038 -0.00028 -0.00031 -0.00032 -0.00033 -0.00036 -0.00038 -0.00024 -0.00025 -0.00029 -0.00029 -0.00030 -0.00034 -0.00019 -0.00020 -0.00024 -0.00125 -0.00099 -0.00097 -0.00120 -0.00093 -0.00091 -0.00131 -0.00105 -0.00103 -0.00010 -0.00004 -0.00003 -0.00010 -0.00003 -0.00003 -0.00005 0.00002 0.00002 0.00012 0.00005 0.00009 0.00014 0.00007 0.00011 0.00016 0.00010 0.00013 2.80626 2.78099 2.76735 1.87813 2.92496 2.90936 2.10908 2.91841 2.09647 2.09523 2.92127 2.09125 2.09361 2.92088 2.09553 2.09412 2.92009 2.09868 2.09563 2.92017 2.09863 2.09856 2.92066 2.09789 2.09745 2.92083 2.09780 2.09827 2.91987 2.09823 2.09836 2.92122 2.09819 2.09813 2.92177 2.09802 2.09825 2.89340 2.10067 2.09901 2.91809 2.09618 2.09625 2.91765 2.09631 2.09640 2.09902 2.08467 2.09102 2.08938 2.09101 2.09089 2.09105 2.08934 2.00636 1.84550 1.94210 1.83272 1.88290 2.00843 1.89118 1.90247 2.00061 1.89666 1.89078 1.90650 1.91864 1.84406 1.98788 1.90435 1.87853 1.92166 1.90847 1.85804 1.97112 1.91612 1.90323 1.89932 1.91462 1.85591 1.96498 1.91348 1.91984 1.90446 1.90138 1.85645 1.97160 1.90835 1.91263 1.90742 1.90684 1.85324 1.97722 1.90708 1.90649 1.90728 1.90818 1.85352 1.98152 1.90641 1.90468 1.90720 1.90668 1.85296 1.97715 1.90729 1.90769 1.90718 1.90670 1.85378 1.97602 1.90905 1.90924 1.90556 1.90600 1.85399 1.97820 1.90829 1.90836 1.90586 1.90548 1.85350 1.83693 1.91493 1.94445 1.92771 1.93436 1.90488 1.97241 1.90447 1.90439 1.91236 1.91234 1.85409 1.97190 1.90483 1.90491 1.91241 1.91198 1.85408 1.93349 1.93543 1.85437 1.90742 1.93002 1.90256 1.93688 1.94723 1.93689 1.88141 1.87762 1.88100 1.93678 1.93682 1.94700 1.87764 1.88141 1.88139 1.18986 -2.90964 -0.88243 2.86442 0.79025 -1.32116 0.83519 -1.28596 2.93217 1.06770 -1.07047 -3.06600 -1.01401 3.13101 1.13548 3.13502 0.99685 -0.99868 3.08446 -1.04390 0.96558 -1.05730 1.09753 3.10701 1.07077 -3.05758 -1.04810 -2.97660 1.18359 -0.84328 -0.84377 -2.96676 1.28956 1.17213 -0.95086 -2.97772 -3.01375 -0.89023 1.14534 1.12403 -3.03564 -1.00007 -0.91159 1.21193 -3.03569 -3.09710 1.05796 -0.96664 -0.96466 -3.09278 1.16580 1.05916 -1.06896 -3.09357 -3.10978 -0.97894 1.04184 1.04478 -3.10756 -1.08678 -0.97523 1.15561 -3.10679 -3.12025 -0.98706 1.03168 -0.99161 1.14158 -3.12286 1.02922 -3.12077 -1.10204 -3.12799 1.02438 -0.99750 1.02447 -1.10635 -3.12823 -0.99737 -3.12819 1.13312 -3.12390 1.03005 -0.99395 1.02653 -1.10271 -3.12671 -0.99375 -3.12299 1.13620 -3.13078 1.02184 -1.00065 -0.99990 -3.13047 1.13023 1.02137 -1.10920 -3.13169 -3.13261 -1.00041 1.01845 -1.00142 1.13079 -3.13354 1.01881 -3.13217 -1.11331 -3.13488 1.01613 -1.00320 -1.00295 -3.13513 1.12873 1.01658 -1.11560 -3.13493 -1.03305 1.10450 -3.08427 1.03255 -3.11309 -1.01868 -3.13731 -0.99976 1.09465 -1.03849 -3.13695 1.04829 3.11691 1.01845 -1.07949 1.08917 -1.00929 -3.10724 1.04548 -1.04122 -3.13946 -3.10978 1.08670 -1.01154 -1.08223 3.11426 1.01602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000031 0.008776 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.974850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 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 16 17 17 18 18 18 19 19 19 3 14 17 55 4 5 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 15 37 38 16 39 40 17 45 46 18 41 42 19 43 44 47 48 49 50 51 52 53 54 1.4852 1.4716 1.4641 0.9938 1.5477 1.5397 1.116 1.5443 1.1094 1.1087 1.5459 1.1066 1.1079 1.5457 1.1089 1.1082 1.5452 1.1106 1.109 1.5453 1.1105 1.1105 1.5455 1.1102 1.1099 1.5457 1.1101 1.1103 1.5451 1.1103 1.1104 1.5459 1.1103 1.1103 1.5461 1.1102 1.1104 1.5312 1.1116 1.1107 1.5442 1.1092 1.1093 1.5439 1.1093 1.1094 1.1107 1.1032 1.1065 1.1057 1.1065 1.1065 1.1065 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 3 17 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 15 15 37 11 11 11 16 16 39 1 1 1 17 17 45 12 12 12 18 18 41 13 13 13 19 19 43 2 2 2 14 14 47 15 15 15 49 49 50 16 16 16 52 52 53 1 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 18 18 18 18 18 18 19 19 19 19 19 19 14 55 4 5 20 5 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 45 46 45 46 46 18 41 42 41 42 42 19 43 44 43 44 44 14 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 115.0131 105.7356 111.2952 104.9986 107.8787 115.0707 108.3494 109.0051 114.631 108.6845 108.3135 109.2463 109.9259 105.6498 113.9113 109.1138 107.6264 110.0991 109.3368 106.461 112.9376 109.7883 109.0497 108.8262 109.7003 106.325 112.5779 109.6367 109.9953 109.1229 108.9453 106.366 112.9687 109.3396 109.5863 109.285 109.2531 106.1813 113.3 109.2654 109.2282 109.276 109.3306 106.1944 113.5263 109.2339 109.1296 109.2728 109.2465 106.1694 113.2738 109.2831 109.3063 109.2753 109.2491 106.2098 113.2173 109.3785 109.3923 109.1796 109.2052 106.2289 113.3475 109.3367 109.3405 109.1977 109.1759 106.1931 105.2652 109.7071 111.4068 110.4479 110.8104 109.1584 113.0068 109.1189 109.1127 109.5734 109.5697 106.2321 112.9778 109.1392 109.145 109.5742 109.5514 106.2278 110.7866 110.8784 106.2583 109.2841 110.5806 109.01 110.9724 111.5723 110.9708 107.799 107.5803 107.7737 110.9676 110.9718 111.5563 107.5786 107.7985 107.797 -DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 14 14 14 3 3 3 55 55 55 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 1 1 1 45 45 45 46 46 46 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 3 3 3 14 14 14 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 5 20 17 45 46 14 47 48 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 68.1267 -166.7553 -50.6085 164.0304 45.1869 -75.8007 47.756 -73.7683 167.9125 61.1386 -61.399 -175.7225 -58.1362 179.3262 65.0027 179.5914 57.0538 -57.2697 176.6873 -59.8432 55.2932 -60.6 62.8694 178.0059 61.319 -175.2116 -60.0751 -170.5319 67.8231 -48.2979 -48.2987 -169.9438 73.9353 67.1998 -54.4452 -170.5662 -172.6699 -50.9978 65.6301 64.397 -173.9309 -57.303 -52.2304 69.4416 -173.9304 -177.414 60.6542 -55.3453 -55.2278 -177.1596 66.8409 60.7174 -61.2144 -177.2139 -178.1924 -56.1004 59.6725 59.8442 -178.0638 -62.2909 -55.8983 66.1937 -178.0334 -178.7611 -56.5414 59.1294 -56.7987 65.4211 -178.9081 58.9834 -178.7969 -63.1261 -179.2141 58.6998 -57.1449 58.6998 -63.3862 -179.2309 -57.1361 -179.2221 64.9332 -178.9804 59.0257 -56.9437 58.8214 -63.1725 -179.1419 -56.9358 -178.9298 65.1009 -179.3673 58.557 -57.3169 -57.2768 -179.3526 64.7736 58.5315 -63.5442 -179.418 -179.4661 -57.2979 58.375 -57.3611 64.8072 -179.52 58.3927 -179.4391 -63.7662 -179.6015 58.2343 -57.4625 -57.4484 -179.6125 64.6907 58.2563 -63.9079 -179.6046 -59.1177 63.3397 -176.6604 59.2291 -178.3135 -58.3135 -179.6796 -57.2222 62.7778 -59.4953 -179.7319 60.0646 178.5915 58.3549 -61.8486 62.4073 -57.8294 -178.0328 59.8946 -59.6605 -179.8834 -178.1853 62.2596 -57.9634 -62.0163 178.4286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091461 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0.22979 0.34283 -0.07699 -0.39028 -0.13788 -0.04954 -0.14349 0.69804 -0.17483 0.11193 -0.17114 -0.74807 0.20455 0.35747 -0.10870 0.12920 -0.05148 -0.14871 -0.17433 -0.02535 0.08297 0.16966 -0.19112 0.12744 0.03280 -0.58971 0.17248 -0.59803 -0.25836 0.25964 -0.01493 -0.43747 0.03090 -0.41521 -0.20699 -0.20592 -0.57194 0.48884 -0.27495 0.06816 0.01114 -0.20748 -0.13681 -0.62723 -0.14861 -0.17656 -0.82412 0.04702 0.26072 0.24871 0.62016 0.46977 0.32166 -0.07509 -0.06735 -0.10490 0.05648 0.23242 0.11100 -0.04687 -0.09153 0.02294 -0.19297 -0.00353 -0.00051 0.00667 -0.04169 -0.20689 1.92524 0.46557 0.59514 -0.06218 0.22787 -0.01056 -0.03259 -0.45358 -0.36972 -0.29730 -0.71844 0.38231 0.81515 0.64185 -0.96272 -0.38535 0.30951 0.00108 -0.02210 0.22683 -0.02816 -0.07005 0.14983 -0.02617 0.03172 -0.09879 -0.01759 -0.06521 -0.01400 -0.00953 0.01507 -0.04071 -0.02090 0.05164 0.02356 0.02591 0.02179 0.02195 0.03529 0.04158 0.04898 -0.07015 0.03432 -0.04456 -0.01657 -0.00967 0.01510 -0.00740 -0.00017 -0.00019 0.00026 -0.00007 0.00013 0.00013 -0.00008 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.06889 0.12019 0.01601 0.00436 -0.02122 -0.00102 -0.05235 -0.06812 0.00969 -0.03472 0.01581 -0.04696 -0.06230 0.05932 0.00253 0.01692 0.01799 0.00132 -0.02760 -0.17368 -0.05823 0.00813 0.01923 -0.02671 0.06198 0.00795 0.05915 -0.00386 0.01927 -0.01803 -0.00947 0.00615 0.04105 -0.04102 0.02406 -0.01715 0.00794 0.01864 0.00141 0.00441 0.02182 0.01140 -0.00450 -0.00999 -0.01386 -0.03430 0.01327 -0.00182 0.02431 -0.08276 -0.01045 -0.09284 0.01648 -0.02203 -0.04830 -0.00477 0.00050 0.00347 0.13063 0.00170 0.00568 0.00240 0.00906 -0.00241 -0.00729 0.01798 0.01068 0.02014 0.01530 -0.02251 0.02391 0.02058 -0.00875 0.03098 0.02272 0.03304 0.05333 0.01444 -0.04229 -0.03104 -0.01995 0.02404 0.01455 -0.00628 0.00225 0.01376 -0.00249 -0.02470 -0.03692 -0.00814 0.01857 0.02094 -0.00926 0.00080 0.01587 -0.01464 -0.04576 -0.01760 0.01739 -0.00480 -0.01791 0.00698 -0.02692 0.00623 0.01226 -0.01570 -0.00324 0.00103 -0.00843 -0.01122 -0.00425 -0.01920 -0.00677 -0.00017 -0.01719 0.01140 0.01769 -0.01709 0.00160 -0.01763 0.00163 -0.01096 0.00663 0.01231 0.00459 -0.03180 0.02813 -0.03211 0.00062 0.00027 -0.00176 -0.02367 -0.00434 0.00712 -0.02221 -0.01604 -0.01171 -0.01751 0.01235 -0.03054 -0.02190 0.03002 0.04634 -0.02288 -0.02653 0.02908 -0.03014 -0.00400 0.00985 -0.05827 0.01480 0.04332 -0.03737 0.03139 -0.02058 -0.02281 0.05742 0.02950 -0.00692 0.12029 -0.35850 0.04690 -0.02277 -0.05997 -0.08047 0.02591 -0.04104 0.29016 -0.08732 0.30674 -0.24714 0.12192 0.12161 0.40005 0.49223 -0.08036 -0.33735 0.11753 -0.08930 -0.19941 0.12786 -0.00532 0.25812 -0.23821 0.64028 -0.14079 -0.10757 0.22544 -0.36294 -0.12211 -0.18950 0.02802 0.03890 -0.01450 -0.03432 0.16511 0.01140 0.02477 0.06530 0.12952 0.05254 -0.09722 0.09082 0.03411 -0.11125 0.10353 -0.02912 -0.02231 -0.00594 -0.11290 -0.03847 0.00575 0.02486 -0.08684 -0.03241 0.06281 0.03978 -0.02567 0.04905 0.00940 -0.02963 -0.00363 0.62006 0.13266 -0.00168 -0.00492 -0.00392 0.00238 -0.00069 0.00028 -0.00246 0.00108 0.00154 -0.00056 0.00207 0.00203 -0.00138 0.00217 -0.00301 0.00123 0.00118 -0.02451 0.00340 0.00089 -0.00017 0.00047 0.00130 0.00005 0.00001 0.00008 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00006 0.00003 0.00000 0.00021 0.00001 0.00003 -0.00066 0.00741 0.00556 0.00174 -0.00835 -0.00046 -0.02153 -0.02853 0.00440 -0.01464 0.00793 -0.02151 -0.03265 0.03151 0.00303 0.01095 0.01078 0.00097 -0.01885 -0.11110 -0.03634 0.00435 0.01322 -0.01800 0.04312 0.01096 0.04760 0.00276 0.01315 -0.01529 -0.01588 -0.00014 0.03486 -0.04229 0.01151 -0.02653 0.00872 0.01808 0.00360 -0.00224 0.00796 -0.00397 -0.00384 -0.00746 -0.00769 -0.01877 0.00549 -0.00185 0.01479 -0.05427 -0.00581 -0.05806 0.01213 -0.01475 -0.03674 -0.00149 -0.00482 0.01036 1.03366 0.00232 -0.08228 0.05507 0.10855 0.00818 -0.16294 0.19328 0.03698 0.26153 0.14792 -0.21961 0.31177 0.16682 -0.14236 0.38960 0.18325 0.37778 0.59126 0.11846 -0.46293 -0.32536 -0.17347 0.28493 0.13829 -0.14034 -0.04272 0.24707 -0.06645 -0.26739 -0.39902 -0.13596 0.11478 0.20569 -0.08114 -0.00958 0.17224 -0.10912 -0.38631 -0.15962 0.09398 0.03771 -0.22184 0.08762 -0.16101 -0.04951 0.01611 -0.12053 -0.04472 -0.00483 -0.15369 -0.05627 -0.11988 -0.18739 -0.01909 -0.01926 0.09774 -0.09282 0.11206 -0.07461 0.00855 -0.10866 0.01838 -0.04155 0.04432 0.01304 -0.03886 -0.02424 0.04502 0.19845 0.12346 -0.04548 -0.16357 -0.10656 0.13781 -0.09684 0.09615 0.14560 0.13519 -0.22112 0.09952 -0.31892 -0.22857 0.07693 0.15267 -0.16847 0.34528 0.33432 -0.05465 0.05017 0.05899 -0.05185 -0.03841 0.11325 -0.00047 0.12702 0.02448 0.06547 0.13466 0.04059 -0.05006 -0.12519 -0.04670 0.07989 -0.13171 0.12793 -0.32130 0.45051 -0.51276 -0.78018 0.23229 -0.58341 0.59424 -0.55353 -0.35886 -1.09139 -0.86575 0.03766 0.43219 -0.29480 0.27130 0.11580 -0.00796 0.03471 -0.17558 0.14383 -0.12504 0.07397 0.09410 -0.17219 -0.15417 0.18050 -0.07486 0.15671 -0.03544 0.01723 0.04997 -0.04025 0.03078 0.02369 -0.12594 -0.09687 0.03731 0.09550 0.03701 0.04730 0.04756 0.06856 -0.03240 0.00444 0.01690 0.02793 -0.32097 -0.32382 0.03120 -0.15051 0.08085 0.17799 0.13494 -0.04655 0.14258 -0.00944 -0.10247 0.01055 0.00887 0.19001 -0.03026 -0.02959 -0.02699 0.00594 -0.00229 0.01311 -0.02915 0.00543 0.01225 -0.00305 0.00827 0.00460 -0.00517 0.00440 -0.00717 0.00606 0.00031 -0.04366 0.01189 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 54 H 1S 2S 55 H 1S 2S 1 -1.6867 -0.3502 -1.3144 2.1669 -116.5766 -117.1605 -122.4316 12.2160 -2.4069 2.8887 2.1463 1.5624 -3.7087 12.2160 -2.4069 2.8887 -39.4212 -109.3045 7.5180 -72.9010 -78.1931 4.2735 -8.0500 -26.9947 10.7834 9.1149 -11176.7405 -5720.2503 -504.7167 72.9678 -110.3135 537.5791 -157.2584 -32.6712 -46.3546 -2725.1694 -1921.1035 -1028.5445 -51.3439 -126.3569 46.4282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180125 0.1191697 0.0799272 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= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 13435 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.17D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 241 241 242 243 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -818.120155108078 -818.294113216927 -0.173958108849 -818.681910078222 -0.387796861295 -818.690118315694 -0.008208237472 -818.696289291496 -0.006170975802 -818.696367930842 -0.000078639347 -818.696377975827 -0.000010044985 -818.696363054639 0.000014921188 -818.696363413601 -0.000000358963 -818.696363446310 -0.000000032709 -818.696363490109 -0.000000043799 -818.696363491300 -0.000000001191 -818.696363491509 -0.000000000208 -818.696363491493 0.000000000015 -818.696363491 14 8.154840975286e+02 -4.771587200479e+03 1.704089828766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845683. IVT= 228260 IEndB= 228260 NGot= 4160749568 MDV= 3566999478 LenX= 3566999478 LenY= 3566930393 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63607124e-01 -1.37795946e-01 -5.17121506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001899333 -0.000831816 0.026503366 0.027855896 -0.009702015 0.008028446 0.011023251 0.015389313 -0.007214564 0.005202903 0.008434996 0.003702809 -0.006321578 -0.001351232 0.001108012 -0.002987770 -0.000647471 -0.004335298 -0.002981985 -0.001320889 0.008877659 -0.002905155 0.004477007 0.001773566 -0.001647718 0.001031644 -0.010391076 -0.000381539 0.002459139 0.006153730 0.001786770 -0.003896883 0.010356693 0.001679860 -0.002342230 -0.005951090 -0.001681944 0.002890022 -0.010811107 -0.009739428 -0.019581173 0.004308711 0.004112902 -0.005102389 0.002891285 0.001354377 -0.000471826 0.005899738 -0.006313108 0.009538295 -0.003794660 -0.001760472 0.001738235 -0.000477882 0.005464573 0.004099796 -0.001965692 0.004653047 -0.005814524 -0.010462073 -0.005163157 -0.005802618 -0.004714851 0.004175644 0.004258866 -0.005682280 -0.003417880 0.004775895 0.004587218 0.001579007 -0.006460228 0.000270291 0.005272583 0.003651842 0.004716104 -0.001497526 -0.004833232 0.005501602 0.003144753 -0.003245307 -0.007054577 -0.003854068 0.006277517 -0.004072106 -0.005129338 -0.004547357 -0.005539578 0.003515100 0.004515084 -0.006726909 -0.002879509 0.002909540 0.006492888 0.003956819 -0.005782389 0.003511807 -0.003378952 -0.004841220 0.006315622 0.005919090 0.003230527 0.005740185 -0.003838326 0.006171789 -0.003257252 0.002520891 -0.003190958 -0.006785937 -0.006509275 -0.002983186 -0.005627850 0.003597314 0.004881597 -0.006551501 0.003709167 -0.006033542 0.003316773 -0.002181782 0.003595532 0.006794019 -0.003163508 -0.004607320 0.006415118 0.006122221 0.002274184 0.005557705 -0.004947120 0.005027788 -0.004038891 0.001201316 -0.003961651 -0.006987930 0.005082919 -0.006748747 -0.008075314 -0.008159691 0.003596427 -0.009363708 -0.010593258 0.010461788 -0.000613131 -0.008901509 -0.001806757 -0.012584086 0.002811130 0.004742214 -0.005254192 -0.003948953 0.005376497 0.003658388 -0.005923034 -0.001887738 -0.004621110 0.004299064 -0.005024276 0.003474847 -0.001707682 0.003615788 0.006233265 0.006596279 0.004984454 -0.001576145 -0.002822271 -0.011586804 0.012340945 0.027855896 0.006424866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.721375379705 -818.722087629531 -0.000712249826 -818.722051123116 0.000036506415 -818.722106651389 -0.000055528272 -818.722532918877 -0.000426267488 -818.722532774366 0.000000144511 -818.722533409950 -0.000000635584 -818.722533446366 -0.000000036416 -818.722533458681 -0.000000012315 -818.722533458835 -0.000000000154 -818.722533458894 -0.000000000059 -818.722533459 11 8.142178171279e+02 -4.738179072321e+03 1.687803490543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845683. IVT= 228260 IEndB= 228260 NGot= 4160749568 MDV= 3566999478 LenX= 3566999478 LenY= 3566930393 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763089 -18.742705 -9.948672 -9.942746 -9.937585 -9.892968 -9.892366 -9.889369 -9.888185 -9.887480 -9.887056 -9.886747 -9.886507 -9.886463 -9.885343 -9.884951 -9.884697 -9.878362 -9.878340 -0.934465 -0.906508 -0.738540 -0.726508 -0.716547 -0.698726 -0.684543 -0.661179 -0.654552 -0.623387 -0.601588 -0.571137 -0.555488 -0.541166 -0.519921 -0.515814 -0.511038 -0.509952 -0.493572 -0.447392 -0.439317 -0.430021 -0.423156 -0.413078 -0.411589 -0.396076 -0.393056 -0.378947 -0.374729 -0.373950 -0.367331 -0.361918 -0.359004 -0.353841 -0.347659 -0.341455 -0.328581 -0.326189 -0.322416 -0.318282 -0.310018 -0.306290 -0.295340 -0.293333 -0.289198 -0.286668 -0.278807 -0.278569 -0.277669 -0.274805 -0.271989 -0.271472 -0.268430 -0.264711 -0.261332 -0.256431 -0.209949 -0.204562 0.043319 0.070338 0.080706 0.081832 0.087421 0.090130 0.091378 0.095831 0.097561 0.102469 0.110037 0.110682 0.119214 0.130120 0.132224 0.135390 0.136252 0.143361 0.145233 0.148726 0.150063 0.154144 0.154542 0.157349 0.161498 0.165961 0.172170 0.173574 0.176430 0.179490 0.180258 0.180633 0.182898 0.186114 0.189455 0.194148 0.196351 0.197787 0.199948 0.204920 0.207845 0.212871 0.218019 0.220346 0.225960 0.229475 0.231800 0.241192 0.242078 0.243144 0.243796 0.253407 0.258646 0.268905 0.275123 0.278584 0.279015 0.283939 0.298901 0.302264 0.307175 0.308325 0.312316 0.317431 0.318793 0.322551 0.326170 0.328937 0.337462 0.341914 0.350987 0.354718 0.361755 0.363112 0.369185 0.376325 0.383842 0.388942 0.395410 0.405701 0.418431 0.420927 0.435424 0.447287 0.453593 0.456811 0.474584 0.475151 0.483206 0.492752 0.494119 0.499455 0.507614 0.511081 0.523918 0.530115 0.547220 0.549743 0.561077 0.569964 0.584898 0.619471 0.654633 0.689976 0.703692 0.727779 0.759622 0.807697 0.836929 0.847358 0.855504 0.868186 0.875877 0.893661 0.899481 0.903265 0.919261 0.950020 0.953598 0.957675 0.972063 0.977474 0.985868 0.987897 0.994549 1.001209 1.005518 1.009608 1.015177 1.024918 1.046178 1.056892 1.064586 1.071505 1.084692 1.084881 1.091333 1.100156 1.108263 1.111115 1.114144 1.131871 1.136012 1.143075 1.153161 1.166437 1.167959 1.173660 1.186996 1.188194 1.198374 1.202381 1.234018 1.235899 1.245735 1.266200 1.297919 1.323065 1.327091 1.340810 1.420933 1.434724 1.533109 1.538227 1.647052 1.782799 22.457749 22.494320 22.506672 22.546436 22.573731 22.584025 22.596210 22.616656 22.624849 22.650540 22.652007 22.670355 22.675865 22.683567 22.688691 22.692283 22.698857 41.491695 41.551674 29.117981 29.119193 15.960125 15.958666 15.959191 15.956889 15.958125 15.956629 15.958033 15.958151 15.958942 15.958939 15.957784 15.958146 15.958205 15.958268 15.958233 15.957733 15.957720 2.399598 2.597531 1.375969 1.320494 1.367389 1.351292 1.452636 1.574929 1.400390 1.487324 1.421498 1.519478 1.433932 1.536074 1.378462 1.284316 1.162319 1.196871 1.364105 1.266546 1.316182 0.840770 0.937089 1.028397 1.211737 1.014128 1.010611 1.059696 1.126859 1.118141 1.091646 1.128404 1.105190 1.308692 1.173795 1.168342 1.146790 1.153389 1.140334 1.370265 1.219577 1.279702 1.184068 1.149196 1.244483 1.201884 1.203262 1.203748 1.066744 1.118063 1.013912 1.020260 1.832551 1.866546 1.530604 1.700030 2.187492 2.218220 1.880916 1.099449 1.103596 1.122235 1.073914 0.982612 0.966410 1.353475 1.420268 1.254821 1.098308 1.079891 1.156223 1.163782 1.264535 1.158599 1.132174 1.201520 1.180059 0.996957 1.139207 1.091384 1.227984 1.191279 1.287829 1.149872 1.152887 1.278001 1.058538 1.102488 0.972510 1.002681 1.277897 1.162332 1.306453 1.229827 1.202257 1.200664 1.253391 1.288336 1.341968 1.461577 1.333279 1.447747 1.391763 1.378967 1.311558 1.604499 1.466732 1.642582 1.369664 1.421597 1.480796 1.475555 1.489011 1.345464 1.260744 1.617730 1.417124 1.267398 1.047849 1.086050 1.389863 1.383745 1.427326 1.436984 1.817868 1.457532 1.680538 1.869036 1.629972 1.752491 1.886275 1.486590 1.645951 1.848668 1.813897 1.603433 2.013040 1.723963 2.448084 1.855225 2.295581 2.166385 2.265352 2.050848 1.776445 2.086382 1.748807 2.494976 2.577298 2.187211 2.521680 2.077740 2.229755 1.908239 1.557532 2.185804 1.507154 1.923972 1.864607 1.820988 2.419317 1.826740 1.905916 2.476738 2.316745 2.142308 2.966893 3.060779 2.965347 2.915134 2.729382 2.853238 3.076405 2.981401 2.843686 3.046725 2.903379 3.085645 3.070584 3.000315 2.843136 2.508084 2.771140 2.855790 3.004180 3.012267 2.872223 2.968196 2.908855 2.797045 2.636723 2.625634 2.591313 2.583218 2.679583 2.622128 2.700782 2.658133 2.632164 2.683875 2.674967 2.605198 2.588850 2.573715 2.574163 2.609287 2.570864 2.580863 2.671393 2.792355 2.820957 2.638314 2.724907 2.859632 2.775521 2.823118 2.806920 2.765158 2.795918 2.853940 2.884740 2.868388 4.722301 5.109613 57.412700 57.412849 57.417012 57.417526 57.414591 57.404178 57.392705 57.408000 57.403585 57.391633 57.392397 57.377397 57.383064 57.380997 57.375182 57.375980 57.371732 105.852841 105.844877 8.142178171279D+02 PT8216.600S 2017-05-16T05:34:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|54 H 1S|2S|55 H 1S|2S 1.13228 0.85943 0.93731 0.91861 1.20969 1.10677 1.13693 0.33804 0.25892 0.34256 1.13231 0.85952 0.94461 0.90440 1.12960 1.17832 1.15310 0.41201 0.36521 0.34942 1.17440 0.81396 0.73982 0.56069 0.85945 0.84154 0.86562 0.00621 0.03944 0.07390 1.17425 0.81414 0.72471 0.61940 0.90338 0.88917 0.89044 0.15522 0.12212 0.17993 1.17424 0.81413 0.72324 0.63696 0.87885 0.91317 0.89230 0.12749 0.15907 0.16430 1.17424 0.81421 0.72376 0.60638 0.89718 0.89214 0.88959 0.15736 0.11447 0.12565 1.17425 0.81420 0.72427 0.60486 0.88573 0.90427 0.88837 0.10777 0.16512 0.14762 1.17427 0.81418 0.72436 0.60747 0.89564 0.89262 0.88429 0.12776 0.11555 0.14297 1.17426 0.81418 0.72473 0.60632 0.88512 0.90285 0.88616 0.10423 0.15375 0.14205 1.17427 0.81419 0.72511 0.60230 0.89858 0.88927 0.88519 0.13587 0.11122 0.14659 1.17426 0.81419 0.72518 0.60199 0.88528 0.90184 0.88688 0.09563 0.15927 0.14777 1.17427 0.81422 0.72640 0.59531 0.89963 0.88753 0.88434 0.13627 0.09926 0.13984 1.17427 0.81421 0.72646 0.59564 0.88356 0.90330 0.88597 0.08930 0.15112 0.14179 1.17432 0.81413 0.74909 0.56894 0.90940 0.84984 0.87233 0.11525 0.05822 0.11480 1.17426 0.81426 0.72633 0.58769 0.90136 0.88504 0.88810 0.14191 0.10224 0.14633 1.17426 0.81425 0.72613 0.58790 0.88232 0.90329 0.88930 0.09079 0.16056 0.14198 1.17434 0.81421 0.74835 0.59091 0.85398 0.89672 0.87051 0.13063 0.14562 0.12329 1.17422 0.81433 0.72692 0.66918 0.90805 0.90061 0.91394 0.19974 0.18406 0.20733 1.17422 0.81432 0.72679 0.66848 0.89860 0.91828 0.90563 0.17990 0.22299 0.19470 0.52586 0.30048 0.52123 0.27703 0.51891 0.26656 0.51826 0.25461 0.51578 0.26305 0.52055 0.26989 0.51657 0.25862 0.51975 0.27599 0.52140 0.27036 0.51953 0.28948 0.51936 0.29034 0.51924 0.27699 0.51928 0.27690 0.51915 0.28550 0.51882 0.29215 0.51957 0.28113 0.51941 0.28266 0.51906 0.29146 0.51886 0.29441 0.51909 0.28428 0.51915 0.28562 0.51941 0.28130 0.51933 0.28235 0.51973 0.27994 0.51974 0.27894 0.51911 0.28319 0.52308 0.30554 0.52068 0.27897 0.52305 0.29564 0.51554 0.27308 0.51591 0.26664 0.51562 0.27304 0.51579 0.27234 0.51579 0.27243 0.51645 0.26695 0.50184 0.15441 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240549 -0.428504 0.024972 -0.472761 -0.483739 -0.394993 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 54 H 1S 2S 55 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|54 H 1S|2S|55 H 1S|2S 1.13238 0.85940 0.93871 0.93191 1.13985 1.14217 1.12795 0.31154 0.34798 0.37893 1.13236 0.85950 0.94727 0.90582 0.99068 1.12672 1.31773 0.24212 0.40721 0.51789 1.17451 0.81397 0.74192 0.57953 0.84156 0.83152 0.84661 0.01953 0.07740 0.07851 1.17428 0.81418 0.72259 0.64165 0.89863 0.88021 0.88624 0.14090 0.10976 0.17808 1.17427 0.81416 0.72285 0.64246 0.87580 0.90518 0.88613 0.11111 0.15830 0.16004 1.17428 0.81423 0.72210 0.62242 0.88704 0.88905 0.88404 0.14911 0.10746 0.13280 1.17430 0.81422 0.72268 0.62254 0.87261 0.89763 0.88436 0.09430 0.16842 0.14940 1.17431 0.81420 0.72267 0.62525 0.88667 0.88480 0.87921 0.12666 0.12212 0.14428 1.17431 0.81420 0.72305 0.62393 0.87079 0.89760 0.88338 0.08434 0.15899 0.15038 1.17431 0.81422 0.72387 0.61777 0.88745 0.88531 0.87865 0.12786 0.11780 0.14518 1.17431 0.81421 0.72365 0.61883 0.87283 0.89486 0.88361 0.08427 0.15527 0.15289 1.17432 0.81424 0.72495 0.61143 0.88678 0.88392 0.87852 0.12697 0.11458 0.13809 1.17432 0.81424 0.72496 0.61163 0.87146 0.89509 0.88297 0.07985 0.14945 0.14899 1.17442 0.81419 0.74851 0.59055 0.85180 0.84791 0.88680 0.13828 0.08129 0.11817 1.17431 0.81428 0.72451 0.60696 0.88506 0.88246 0.88119 0.12013 0.11848 0.14881 1.17431 0.81428 0.72443 0.60729 0.86771 0.89531 0.88561 0.07879 0.15984 0.14936 1.17440 0.81423 0.74375 0.61031 0.79632 0.87661 0.91521 0.08488 0.14127 0.17040 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H H H H H H H H H H H -0.310816 -0.447294 -0.005056 -0.446523 -0.450293 -0.382524 -0.400462 -0.380169 -0.380970 -0.372418 -0.374743 -0.353799 -0.352941 -0.251918 -0.356185 -0.356924 -0.327397 -0.696361 -0.695947 0.191976 0.203246 0.216995 0.229069 0.204271 0.201910 0.218320 0.194878 0.204178 0.187876 0.190447 0.195793 0.194753 0.191920 0.188962 0.189622 0.189871 0.187804 0.187613 0.189040 0.188564 0.195515 0.195037 0.194781 0.194929 0.203411 0.186621 0.198964 0.206449 0.209516 0.215619 0.209735 0.210162 0.209864 0.215364 0.349668 0.00000 -5.23712645e-02 1.07341663e+00 -6.71853859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1331 2.7284 -1.7077 3.2215 -118.0063 -146.5078 -123.6568 0.6856 1.3912 7.9628 11.3840 -17.1175 5.7335 0.6856 1.3912 7.9628 -23.9066 138.2179 3.4857 10.7917 -49.2797 -2.0760 -0.3509 -10.6792 -39.3560 -12.8448 -12000.8734 -7212.8057 -510.6795 234.7851 -152.6390 105.2862 268.0940 -87.9720 25.3376 -2931.1791 -2082.6801 -1099.2227 17.0188 25.2894 44.4476 0 -818.7225335 7.81E-9 3.91E-5 8.4637284,-12.7264779,4.2627495,0.5097365,1.0343202,5.920124 C01[X(C17H36O2)] -0.0523713 1.0734166 -0.6718539 @ 0.000058793 0.000139586 0.000088040 0.000166042 -0.000203760 -0.000007937 0.000015402 -0.000118211 0.000070108 -0.000022569 0.000015983 -0.000068730 -0.000023067 -0.000059929 -0.000034094 -0.000018367 0.000015938 0.000069479 -0.000042022 0.000003760 -0.000039316 -0.000003235 0.000003782 -0.000012138 -0.000012220 -0.000044521 0.000063110 -0.000012452 0.000010923 -0.000041621 0.000001254 0.000027005 -0.000041513 0.000012865 0.000001175 0.000045631 0.000004391 -0.000026115 0.000047259 0.000033574 0.000004260 -0.000132986 0.000012644 0.000002120 -0.000020515 -0.000008425 0.000016789 -0.000026173 -0.000199699 0.000107982 0.000028693 0.000008757 -0.000011215 0.000001126 0.000009462 -0.000012509 0.000028890 0.000004792 -0.000015858 -0.000008157 -0.000001940 -0.000018156 0.000040631 -0.000013610 0.000018865 -0.000009238 -0.000004753 -0.000007857 0.000006787 -0.000011570 0.000012632 0.000008069 0.000007073 0.000007630 -0.000016882 -0.000009254 -0.000007819 -0.000020665 0.000002920 0.000000053 0.000014993 0.000010705 0.000007278 0.000002797 0.000007682 0.000005228 -0.000003747 -0.000000262 0.000001337 0.000006942 0.000000645 -0.000009610 -0.000010675 -0.000001720 0.000014755 -0.000007936 0.000001785 -0.000008065 0.000003139 0.000003238 0.000004350 0.000007917 0.000001242 -0.000007621 0.000017615 0.000004481 -0.000005710 0.000016734 -0.000000840 0.000005062 -0.000009624 0.000002140 0.000003424 -0.000008348 -0.000006967 0.000007206 -0.000004362 0.000000470 -0.000003838 -0.000007605 -0.000007424 0.000001219 -0.000000622 -0.000002408 -0.000001677 0.000002855 0.000005107 -0.000006934 0.000016007 0.000006628 -0.000005324 0.000022518 -0.000018876 0.000000680 -0.000041554 0.000013890 0.000047524 -0.000062791 -0.000028712 -0.000006905 -0.000022634 0.000009158 0.000024274 0.000007419 -0.000002604 0.000006850 0.000004660 0.000005858 0.000002071 0.000002363 -0.000001783 0.000010884 -0.000004759 0.000001905 0.000002043 0.000005374 0.000000803 -0.000005117 0.000004408 0.000003475 -0.000001724 0.000011229 0.000037600 0.000055807 0.000019829 236.1806999999999 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051145 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29374.inp" -scrdir="/scratch/" chk=000051145-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000058 0.065529 0.023336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.4352292878 262 600 262 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 55 55 55 1.00e+00 60 F C17H36O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,19,15,16,12,13,10,11,8,9,6,7,4,5,17,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s2s14;s15;s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180125 0.1191697 0.0799272 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= 17391 NPrTT= 84762 LenC2= 13435 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.17D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 241 241 241 242 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -818.194950568593 -818.354285275470 -0.159334706877 -818.709271682114 -0.354986406644 -818.715118884597 -0.005847202483 -818.722150189621 -0.007031305025 -818.722223310190 -0.000073120569 -818.722235889922 -0.000012579731 -818.722471989985 -0.000236100063 -818.722472395738 -0.000000405753 -818.722472427564 -0.000000031826 -818.722472476236 -0.000000048672 -818.722472477926 -0.000000001690 -818.722472478119 -0.000000000194 -818.722472478138 -0.000000000019 -818.722472478 14 8.142179856611e+02 -4.738179353333e+03 1.687803665906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846131. IVT= 228708 IEndB= 228708 NGot= 4160749568 MDV= 3566999030 LenX= 3566999030 LenY= 3566929945 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= 34453 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602633324. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.56D+02 1.66D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.93D+01 5.50D-01. 165 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.55D-02 2.57D-02. 160 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.52D-06 2.34D-04. 59 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.31D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 8.28D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 717 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.550 -5.369 203.154 -1.944 -0.728 161.121 292.134 -5.406 291.274 -1.827 -2.013 276.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3022S 2017-05-16T05:41:28.000+02:00 -18.76308 -18.74271 -9.94867 -9.94274 -9.93758 -9.89297 -9.89236 -9.88936 -9.88818 -9.88749 -9.88705 -9.88675 -9.88651 -9.88646 -9.88535 -9.88494 -9.88470 -9.87836 -9.87833 -0.93446 -0.90651 -0.73854 -0.72651 -0.71654 -0.69872 -0.68454 -0.66118 -0.65455 -0.62339 -0.60159 -0.57114 -0.55549 -0.54117 -0.51992 -0.51581 -0.51104 -0.50995 -0.49357 -0.44739 -0.43932 -0.43002 -0.42316 -0.41308 -0.41159 -0.39608 -0.39305 -0.37894 -0.37472 -0.37395 -0.36733 -0.36192 -0.35900 -0.35384 -0.34766 -0.34145 -0.32858 -0.32619 -0.32242 -0.31828 -0.31002 -0.30629 -0.29534 -0.29333 -0.28919 -0.28667 -0.27880 -0.27857 -0.27767 -0.27481 -0.27199 -0.27147 -0.26843 -0.26471 -0.26133 -0.25643 -0.20995 -0.20456 0.04332 0.07034 0.08071 0.08183 0.08742 0.09013 0.09138 0.09583 0.09756 0.10246 0.11004 0.11068 0.11921 0.13012 0.13223 0.13539 0.13625 0.14337 0.14523 0.14872 0.15007 0.15415 0.15454 0.15736 0.16150 0.16596 0.17217 0.17358 0.17643 0.17949 0.18026 0.18063 0.18290 0.18611 0.18945 0.19415 0.19635 0.19779 0.19995 0.20492 0.20785 0.21287 0.21802 0.22035 0.22596 0.22947 0.23180 0.24119 0.24208 0.24314 0.24380 0.25341 0.25865 0.26891 0.27512 0.27858 0.27901 0.28394 0.29890 0.30226 0.30717 0.30832 0.31231 0.31744 0.31878 0.32256 0.32617 0.32895 0.33746 0.34192 0.35099 0.35472 0.36176 0.36311 0.36918 0.37633 0.38384 0.38895 0.39542 0.40570 0.41843 0.42093 0.43543 0.44729 0.45362 0.45682 0.47458 0.47515 0.48321 0.49276 0.49412 0.49946 0.50762 0.51108 0.52392 0.53011 0.54722 0.54975 0.56108 0.56998 0.58491 0.61948 0.65463 0.68999 0.70370 0.72778 0.75964 0.80770 0.83693 0.84737 0.85550 0.86819 0.87587 0.89367 0.89949 0.90326 0.91927 0.95002 0.95359 0.95768 0.97207 0.97748 0.98587 0.98790 0.99455 1.00121 1.00553 1.00961 1.01518 1.02492 1.04617 1.05690 1.06459 1.07151 1.08469 1.08488 1.09134 1.10016 1.10826 1.11111 1.11414 1.13187 1.13601 1.14307 1.15316 1.16643 1.16796 1.17366 1.18699 1.18819 1.19837 1.20238 1.23401 1.23589 1.24573 1.26620 1.29792 1.32306 1.32709 1.34081 1.42093 1.43472 1.53311 1.53823 1.64705 1.78280 22.45775 22.49432 22.50667 22.54644 22.57373 22.58402 22.59621 22.61666 22.62485 22.65054 22.65201 22.67035 22.67587 22.68357 22.68869 22.69228 22.69886 41.49169 41.55168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310874 -0.447290 -0.004846 -0.446448 -0.450367 -0.382692 -0.400290 -0.380205 -0.380970 -0.372445 -0.374698 -0.353797 -0.352935 -0.251879 -0.356232 -0.356921 -0.327409 -0.696336 -0.695924 0.191918 0.203209 0.216974 0.229078 0.204259 0.201944 0.218356 0.194840 0.204133 0.187895 0.190460 0.195784 0.194743 0.191927 0.188982 0.189605 0.189855 0.187812 0.187613 0.189033 0.188554 0.195526 0.195051 0.194775 0.194925 0.203385 0.186614 0.198967 0.206451 0.209515 0.215618 0.209731 0.210158 0.209857 0.215359 0.349652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.310874 -0.097639 0.187072 -0.026265 -0.017030 0.037607 -0.001316 -0.001850 0.009556 0.008464 0.004763 0.021628 0.024651 0.138120 0.034346 0.032779 0.078009 -0.061472 -0.060550 0.00000 -1.10257695e-01 -1.07698146e+00 6.59010649e-01 2.20550485e+02 -5.36883453e+00 2.03153829e+02 -1.94422540e+00 -7.28309736e-01 1.61120808e+02 -13.8224 -5.0929 -0.0006 0.0004 0.0010 8.2182 13.8261 21.5234 25.0223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5936 21.1751 24.6984 30.2439 38.5583 47.6182 52.4601 57.3573 72.4737 87.5005 93.1412 104.0683 114.6792 121.4958 126.8269 140.7411 146.5463 169.6905 185.6295 195.9500 209.7128 230.9972 233.6176 239.7114 283.9236 294.8322 302.1865 374.1369 395.7884 408.4754 452.5908 459.8864 494.5609 500.8182 544.9170 612.3919 721.1281 721.3544 728.2084 730.8018 749.6666 763.6837 790.4282 826.7766 830.5706 860.8816 873.7436 887.2320 888.9959 902.7206 916.9595 950.4162 981.3983 992.3261 998.2432 1004.5080 1011.6233 1022.8903 1026.7558 1042.7769 1049.1170 1054.1304 1073.1152 1076.4241 1080.3649 1082.1632 1088.4455 1100.9025 1107.2423 1124.0511 1135.6606 1166.8184 1188.2496 1189.9333 1194.2371 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