Gaussian 09 GINC-KIMIK2034 CBGUSER 000094696 EM64L-G09RevD.01 21-Jun-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 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,14,15,20,21,16,17,12,13,10,11,18,19,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:55OOOOOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s7;s4s7;s1s8;s2s9;s7;s7;s5s8;s6s9;s5;s6;s3s18;s4s19;s18;s19;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21556.inp" -scrdir="/scratch/" chk=000094696.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094696 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 8 12 9 13 10 20 11 21 16 18 17 19 10 11 14 15 12 16 24 13 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 20 22 44 21 23 45 46 47 48 49 50 51 52 53 54 55 1.4334 1.4335 1.4333 1.4335 1.4226 1.4208 1.4221 1.4209 1.4192 1.4268 1.4191 1.4268 1.5447 1.5435 1.5394 1.5405 1.5012 1.49 1.08 1.501 1.4901 1.0802 1.0974 1.0978 1.0974 1.0978 1.0821 1.082 1.0821 1.0818 1.0958 1.0956 1.096 1.0955 1.0956 1.0959 1.0972 1.094 1.0971 1.0941 1.5234 1.5212 1.0978 1.5233 1.5211 1.0977 1.0971 1.0955 1.0973 1.0955 1.0938 1.0949 1.0953 1.0938 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 17 10 10 10 11 11 14 1 1 12 12 16 2 2 13 13 17 3 3 3 7 7 26 4 4 4 7 7 28 1 1 8 8 30 2 2 9 9 32 7 7 7 34 34 35 7 7 7 37 37 38 5 5 5 8 8 40 6 6 6 9 9 42 5 5 5 20 20 22 6 6 6 21 21 23 3 3 3 18 18 46 4 4 4 19 19 48 18 18 18 50 50 51 19 19 19 53 53 54 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 18 19 11 14 15 14 15 15 16 24 16 24 24 17 25 17 25 25 7 26 27 26 27 27 7 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 9 42 43 42 43 43 20 22 44 22 44 44 21 23 45 23 45 45 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 111.4868 111.5021 111.329 111.3311 109.763 110.0838 109.6603 108.678 109.97 108.6648 113.8038 118.581 120.3207 119.3517 114.5238 113.8047 118.5805 120.3272 119.3576 114.5136 111.0533 109.3676 108.8721 110.1789 109.648 107.6457 111.0663 109.2666 108.9734 109.9747 109.8521 107.6342 117.6758 117.3952 118.8489 118.072 114.9031 117.6516 117.3238 118.857 118.0821 114.9448 111.2896 111.6196 110.9052 107.8413 107.657 107.3369 111.5127 111.1466 111.0087 107.8424 107.4177 107.7322 109.5122 109.5118 110.9833 110.4782 108.0031 108.3358 109.516 109.5147 110.9808 110.4782 108.0053 108.3292 108.2813 108.8787 109.7495 111.4702 108.0558 110.3699 108.2804 108.874 109.751 111.475 108.0563 110.3687 108.9443 109.9114 108.868 109.1901 111.071 108.8455 108.9492 109.902 108.8725 109.1616 111.0836 108.8614 111.8876 110.9492 111.0906 107.365 106.8637 108.493 111.8788 110.9758 111.0466 107.3653 106.8567 108.5274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 10 21 21 21 11 11 11 18 18 18 16 16 16 19 19 19 17 17 17 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 11 11 11 15 15 15 10 10 10 11 11 11 14 14 14 16 16 24 24 1 1 1 12 12 12 24 24 24 17 17 25 25 2 2 2 13 13 13 25 25 25 5 5 5 22 22 22 44 44 44 5 5 5 20 20 20 44 44 44 6 6 6 23 23 23 45 45 45 6 6 6 21 21 21 45 45 45 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 20 20 20 11 11 11 21 21 21 16 16 16 18 18 18 17 17 17 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 7 26 27 18 46 47 7 28 29 19 48 49 8 40 41 20 22 44 9 42 43 21 23 45 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 30 31 30 31 5 40 41 5 40 41 5 40 41 32 33 32 33 6 42 43 6 42 43 6 42 43 3 46 47 3 46 47 3 46 47 50 51 52 50 51 52 50 51 52 4 48 49 4 48 49 4 48 49 53 54 55 53 54 55 53 54 55 -178.0678 60.1218 -57.2478 -159.1491 -39.5485 79.5856 -178.3361 60.1685 -57.1879 -159.1416 -39.5785 79.572 -179.9946 58.7169 -60.8448 -158.6499 79.994 -40.9122 179.9974 58.7046 -60.8492 -158.6446 79.9968 -40.9059 -60.8876 60.4482 178.7509 179.5287 -59.1355 59.1672 60.0253 -178.6389 -60.3361 -59.3097 61.7703 -179.9403 61.1302 -177.7898 -59.5005 179.9645 -58.9555 59.3338 178.2235 57.6834 -61.9539 57.9823 -62.5577 177.8049 -61.6692 177.7908 58.1534 -62.3382 58.0321 177.9237 58.4495 178.8198 -61.2886 177.2919 -62.3378 57.5538 5.572 152.5681 -146.1372 0.859 -146.4414 -25.7383 92.5858 -80.3309 40.3723 158.6963 72.6642 -166.6327 -48.3087 5.5401 152.6597 -146.1711 0.9486 -146.4507 -25.7415 92.5759 -80.3335 40.3757 158.6931 72.6675 -166.6233 -48.3059 61.4847 -58.5628 -178.6043 -178.7726 61.1799 -58.8616 -57.3312 -177.3787 62.5798 -67.0011 173.1168 52.3409 173.6102 53.7281 -67.0478 53.5237 -66.3584 172.8657 61.4935 -58.5285 -178.5791 -178.7673 61.2108 -58.8399 -57.3241 -177.3461 62.6033 -67.1463 172.959 52.1513 173.4662 53.5714 -67.2363 53.3767 -66.518 172.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 330 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= 20503 NPrTT= 102054 LenC2= 18253 LenP2D= 55407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.56D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00231 0.00244 0.00286 0.00368 0.00444 0.00460 0.00493 0.00679 0.00764 0.00984 0.01253 0.01364 0.01739 0.01991 0.02410 0.02427 0.02700 0.03062 0.03258 0.03343 0.04194 0.04355 0.04375 0.04624 0.04640 0.04716 0.04958 0.05040 0.05349 0.05421 0.05435 0.05449 0.05533 0.05548 0.05650 0.05653 0.05728 0.05750 0.05763 0.05780 0.05949 0.05976 0.06157 0.06194 0.06283 0.06464 0.06594 0.07600 0.07765 0.08110 0.08480 0.11058 0.11076 0.11180 0.11221 0.11339 0.11377 0.11610 0.13327 0.13530 0.13800 0.13839 0.14027 0.14260 0.14416 0.14802 0.14951 0.15481 0.15603 0.15893 0.15919 0.15943 0.15989 0.15996 0.15999 0.16001 0.16023 0.16032 0.16037 0.16041 0.16091 0.16120 0.16244 0.16453 0.17609 0.18139 0.18319 0.19260 0.20200 0.20743 0.21500 0.22296 0.22459 0.23450 0.23618 0.24876 0.25152 0.28004 0.28354 0.28477 0.28577 0.28894 0.29888 0.30117 0.30395 0.30591 0.30830 0.32041 0.32826 0.33461 0.33669 0.33827 0.33931 0.33940 0.33954 0.33989 0.34000 0.34017 0.34078 0.34133 0.34144 0.34159 0.34172 0.34177 0.34181 0.34188 0.34206 0.34212 0.34253 0.34262 0.34265 0.34343 0.34370 0.34389 0.34398 0.34679 0.34791 0.35093 0.35740 0.35855 0.35910 0.35983 0.36127 0.36215 0.37420 0.38829 0.39711 0.40706 0.41744 0.41922 0.42310 0.42499 0.42632 0.43226 0.47786 0.72947 1.00175 1.74548 RFO step: Lambda=-3.68281512D-07. 1 2 3 0.00168580 0.00000307 0.00000000 0.00000119 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 R55 R56 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 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2.08753 2.08772 2.08358 2.08743 2.08785 1.97333 1.97239 2.00855 2.00937 1.92237 1.88768 1.91893 1.92104 1.88588 1.92820 1.98797 1.98662 2.11693 2.06684 2.02253 1.99002 1.98574 2.11957 2.06534 2.02108 1.90392 1.91577 1.91562 1.91986 1.91221 1.89646 1.90573 1.91458 1.91546 1.91728 1.91266 1.89812 1.99094 1.99023 2.08960 2.07320 2.03761 1.99002 1.98986 2.08986 2.07267 2.03841 1.92634 1.93384 1.93781 1.88595 1.87956 1.89867 1.93416 1.92606 1.93800 1.88652 1.89736 1.88007 1.87293 1.93303 1.91745 1.92731 1.93003 1.88356 1.87151 1.93194 1.91820 1.92952 1.92933 1.88380 1.96503 1.84323 1.89090 1.94471 1.88789 1.93174 1.96467 1.84239 1.89124 1.94572 1.88768 1.93176 1.89031 1.93825 1.91376 1.92120 1.90846 1.89176 1.89099 1.93759 1.91453 1.91979 1.91003 1.89087 1.91770 1.93340 1.93123 1.89632 1.88964 1.89457 1.91748 1.93350 1.93137 1.89616 1.88951 1.89483 3.12391 1.01919 -1.06404 -3.04568 -0.93411 1.15615 3.08221 0.98027 -1.10416 -3.00415 -0.89429 1.19493 -2.79273 1.38558 -0.69357 -1.26892 2.88843 0.81822 -2.77870 1.39844 -0.68082 -1.25218 2.90468 0.83470 -0.97752 1.12468 -3.07487 -3.07761 -0.97540 1.10823 1.09880 -3.08218 -0.99854 -0.99600 1.10428 -3.09454 1.08385 -3.09905 -1.01468 -3.09241 -0.99213 1.09224 -3.04815 1.14669 -0.96523 1.13412 -0.95423 -3.06615 -0.94716 -3.03551 1.13575 -0.95597 1.13311 -3.06658 1.14260 -3.05151 -0.96801 -3.03814 -0.94906 1.13443 0.01277 2.71497 -2.70073 0.00147 -2.81441 -0.70591 1.37763 -1.60977 0.49873 2.58228 1.11396 -3.06072 -0.97718 0.00999 2.71371 -2.70234 0.00139 -2.80807 -0.70049 1.38433 -1.60156 0.50602 2.59085 1.12098 -3.05463 -0.96980 1.28203 -0.84007 -2.91646 -2.93393 1.22716 -0.84923 -0.80685 -2.92894 1.27785 -0.94827 -3.04367 1.13745 -3.08716 1.10063 -1.00144 1.09454 -1.00086 -3.10293 1.29692 -0.82393 -2.89933 -2.91965 1.24269 -0.83271 -0.79203 -2.91288 1.29491 -0.94422 -3.03934 1.14129 -3.08273 1.10533 -0.99722 1.09853 -0.99659 -3.09914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000028 0.008550 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.795542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 8 12 9 13 10 20 11 21 16 18 17 19 10 11 14 15 12 16 24 13 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 20 22 44 21 23 45 46 47 48 49 50 51 52 53 54 55 1.515 1.5211 1.5149 1.5214 1.4697 1.4685 1.47 1.4687 1.4759 1.4814 1.4758 1.4811 1.5471 1.5469 1.5501 1.5505 1.4973 1.5135 1.0978 1.4974 1.514 1.0978 1.1094 1.1136 1.1095 1.1135 1.098 1.097 1.0977 1.097 1.1061 1.1038 1.1064 1.1041 1.1061 1.1063 1.1044 1.1102 1.1045 1.11 1.5371 1.5342 1.1129 1.537 1.5343 1.1128 1.1118 1.1137 1.1121 1.1135 1.1026 1.1047 1.1048 1.1026 1.1046 1.1049 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 16 17 10 10 10 11 11 14 1 1 12 12 16 2 2 13 13 17 3 3 3 7 7 26 4 4 4 7 7 28 1 1 8 8 30 2 2 9 9 32 7 7 7 34 34 35 7 7 7 37 37 38 5 5 5 8 8 40 6 6 6 9 9 42 5 5 5 20 20 22 6 6 6 21 21 23 3 3 3 18 18 46 4 4 4 19 19 48 18 18 18 50 50 51 19 19 19 53 53 54 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 18 19 11 14 15 14 15 15 16 24 16 24 24 17 25 17 25 25 7 26 27 26 27 27 7 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 9 42 43 42 43 43 20 22 44 22 44 44 21 23 45 23 45 45 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 113.0594 113.011 115.046 115.1133 110.1458 108.1559 109.9455 110.0666 108.0575 110.4728 113.9064 113.8309 121.3008 118.4232 115.8678 114.02 113.782 121.4348 118.3377 115.7971 109.0901 109.7627 109.7535 110.0061 109.5573 108.6597 109.1797 109.6935 109.7495 109.8564 109.5914 108.7584 114.0833 114.0365 119.7319 118.7823 116.7378 114.002 114.0181 119.7383 118.7618 116.7975 110.3712 110.7993 111.0257 108.0564 107.6914 108.7897 110.8191 110.3514 111.0381 108.0871 108.7145 107.7237 107.3316 110.7521 109.8506 110.4225 110.5716 107.9276 107.2448 110.6974 109.8993 110.545 110.5374 107.9323 112.579 105.6197 108.347 111.4225 108.1576 110.6848 112.5704 105.559 108.3658 111.478 108.1557 110.6805 108.3173 111.0513 109.6588 110.0789 109.3308 108.3875 108.3531 111.0111 109.6954 109.996 109.434 108.3379 109.8655 110.7773 110.6591 108.6563 108.2676 108.5479 109.8661 110.7851 110.6574 108.6407 108.2587 108.5651 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 10 10 10 21 21 21 11 11 11 18 18 18 16 16 16 19 19 19 17 17 17 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 11 11 11 15 15 15 10 10 10 11 11 11 14 14 14 16 16 24 24 1 1 1 12 12 12 24 24 24 17 17 25 25 2 2 2 13 13 13 25 25 25 5 5 5 22 22 22 44 44 44 5 5 5 20 20 20 44 44 44 6 6 6 23 23 23 45 45 45 6 6 6 21 21 21 45 45 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 20 20 20 11 11 11 21 21 21 16 16 16 18 18 18 17 17 17 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 7 26 27 18 46 47 7 28 29 19 48 49 8 40 41 20 22 44 9 42 43 21 23 45 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 30 31 30 31 5 40 41 5 40 41 5 40 41 32 33 32 33 6 42 43 6 42 43 6 42 43 3 46 47 3 46 47 3 46 47 50 51 52 50 51 52 50 51 52 4 48 49 4 48 49 4 48 49 53 54 55 53 54 55 53 54 179.0612 58.4618 -60.8951 -174.5155 -53.5234 66.2401 176.5147 56.0859 -63.3471 -172.0243 -51.1363 68.5637 -160.1005 79.2927 -39.835 -72.7943 165.4037 46.7751 -159.1154 80.2148 -38.9155 -71.7083 166.4666 47.8658 -56.0559 64.3941 -176.2205 -176.3823 -55.9322 63.4532 62.9152 -176.6348 -57.2494 -57.0703 63.2585 -177.3057 62.0974 -177.5737 -58.1379 -177.1885 -56.8597 62.5761 -174.6706 65.6775 -55.3289 64.9536 -54.6984 -175.7047 -54.2971 -173.949 65.0446 -54.793 64.8971 -175.7259 65.4508 -174.8591 -55.482 -174.089 -54.3989 64.9782 0.7377 155.5474 -154.7237 0.086 -161.2332 -40.4181 78.9604 -92.2033 28.6118 147.9903 63.8482 -175.3367 -55.9582 0.5363 155.4753 -154.8475 0.0915 -160.8757 -40.1093 79.3315 -91.7376 29.0288 148.4696 64.2331 -175.0005 -55.5597 73.4348 -48.1575 -167.1142 -168.115 70.2926 -48.664 -46.2444 -167.8367 73.2066 -54.2416 -174.2995 65.2587 -176.7865 63.1556 -57.2862 62.8182 -57.2398 -177.6815 74.3399 -47.1749 -166.0839 -167.2552 71.2301 -47.6789 -45.3562 -166.8709 74.2201 -54.117 -174.1609 65.3716 -176.6445 63.3116 -57.1559 62.9285 -57.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1782999999998 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-0.57398 -0.10514 0.07210 -1.03048 -1.22514 -0.51820 -0.60871 0.01481 0.35163 0.19376 0.15440 0.11831 -0.11919 -0.04678 -0.14928 -0.14720 -0.08678 0.13135 0.07630 -0.06873 -0.00611 -0.02305 -0.04306 -0.06432 0.05983 0.01992 0.02075 0.04640 0.04629 -0.03901 -0.02283 -0.10935 -0.07907 0.05175 -0.00594 -0.02230 0.00077 -0.01392 -0.00788 -0.01567 0.01462 0.00512 0.00919 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -2.2236 -0.0018 -0.0088 2.2236 -144.8039 -122.6868 -155.0420 0.3128 -0.2055 -11.7473 -3.9596 18.1574 -14.1978 0.3128 -0.2055 -11.7473 -8.1351 -1.0656 -0.2698 20.8058 0.4579 0.1963 -69.1962 0.4931 -0.1480 -10.4366 -4936.8927 -3705.6666 -2338.1456 0.2017 -3.9313 2.8577 36.7357 -1.4671 -58.1878 -1454.1721 -1396.8970 -1001.8102 -87.7760 1.9749 1.0850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,14,15,20,21,16,17,12,13,10,11,18,19,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:55OOOOOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s7;s4s7;s1s8;s2s9;s7;s7;s5s8;s6s9;s5;s6;s3s18;s4s19;s18;s19;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357792 0.2237151 0.1721878 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= 276 276 277 278 281 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 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= 20503 NPrTT= 102054 LenC2= 18437 LenP2D= 56420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.18D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 286 287 287 287 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1116.30935440466 -1116.43210935017 -0.122754945507 -1116.70062730495 -0.268517954783 -1116.71480292814 -0.014175623186 -1116.72162236934 -0.006819441204 -1116.72169955276 -0.000077183420 -1116.72170872361 -0.000009170847 -1116.72197465635 -0.000265932738 -1116.72197752420 -0.000002867852 -1116.72197698134 0.000000542860 -1116.72197788666 -0.000000905313 -1116.72197789955 -0.000000012892 -1116.72197789986 -0.000000000316 -1116.72197789995 -0.000000000089 -1116.72197789999 -0.000000000040 -1116.72197790 15 1.113250935833e+03 -7.087725895017e+03 2.619462816131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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. -8.74836978e-01 -6.98237135e-04 -3.47367175e-03 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 8 8 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 0.035080010 0.017583145 0.052139651 0.034760872 -0.018104346 -0.052291946 -0.000859436 0.000081829 0.027602760 -0.000764030 -0.000200505 -0.027576707 -0.003199999 -0.024666985 -0.010867679 -0.002541393 0.024599517 0.011287646 0.000429945 -0.001603157 0.000390366 -0.018236086 -0.005615401 -0.021092001 -0.018000848 0.005928457 0.021219760 -0.012525252 -0.013841420 -0.004373424 -0.010192455 0.015511970 0.005849404 -0.015638859 -0.014696568 -0.022554428 -0.015100639 0.014741580 0.022462099 0.002821454 0.001679643 -0.007577886 0.004324579 -0.001010389 0.005641737 0.005440374 0.002249015 0.008953569 0.005439581 -0.002356494 -0.008967543 -0.008657129 0.009963037 -0.013807702 -0.008990228 -0.009847850 0.013599747 0.010225518 0.002081380 0.001090870 0.010235416 -0.002283173 -0.000999727 0.000092227 0.010708746 -0.004897584 -0.000178799 -0.010629690 0.004751033 0.012039852 -0.005372433 -0.003803471 0.012081976 0.004927418 0.003864306 0.004453944 -0.008086824 -0.004250133 -0.010199887 0.003866307 -0.007709437 0.005014231 0.007661433 0.004834792 -0.010312630 -0.003475398 0.007387856 -0.009725997 0.002981701 0.003336007 0.004844574 -0.009177301 0.000672953 -0.009842804 -0.002648516 -0.003380406 0.005033054 0.009118575 -0.000415126 -0.002853341 -0.002737607 0.004791000 0.004130195 -0.004255090 -0.002211423 -0.004939545 0.004244350 -0.003613454 0.004192516 0.004210580 0.002274147 -0.003010007 0.003008366 -0.004680681 -0.004851605 -0.004352921 0.003417875 -0.002609558 0.002234560 0.010023795 0.007491235 0.011185110 -0.000886809 -0.002656231 -0.001998152 -0.010083849 0.007116147 -0.011345694 0.000736202 -0.004205454 0.005526062 0.008047093 -0.004345120 -0.005302848 -0.008189476 0.005078556 -0.004022160 -0.009103323 -0.001778895 0.011141913 -0.006277925 0.005120603 0.003736407 0.009106800 -0.002153318 -0.011171831 0.006126081 0.004007529 0.003380489 0.004171321 -0.002722647 0.006153678 -0.003627157 0.000263357 -0.004657480 -0.004901349 0.003901488 -0.003477715 -0.004174371 -0.002953175 -0.006105707 0.003559772 0.000426138 0.004538385 0.004976379 0.052291946 0.011209553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.77420135012 -1116.77421990554 -0.000018555414 -1116.77421961373 0.000000291810 -1116.77422009555 -0.000000481821 -1116.77422010479 -0.000000009245 -1116.77422010877 -0.000000003976 -1116.77422010912 -0.000000000350 -1116.77422010910 0.000000000015 -1116.77422011 8 1.111383672594e+03 -7.152029438810e+03 2.653054931792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768106 -18.767871 -18.762800 -18.762778 -18.759743 -18.759495 -9.953220 -9.953208 -9.949325 -9.949186 -9.938969 -9.938962 -9.938089 -9.937675 -9.935545 -9.935369 -9.935019 -9.934871 -9.916487 -9.887872 -9.887846 -9.881347 -9.881205 -0.952280 -0.951857 -0.936745 -0.933798 -0.921272 -0.918725 -0.746278 -0.715686 -0.711603 -0.651657 -0.650137 -0.632365 -0.628790 -0.616998 -0.592607 -0.589727 -0.580590 -0.578586 -0.533313 -0.528234 -0.523462 -0.518327 -0.480992 -0.461114 -0.454303 -0.441572 -0.440878 -0.438935 -0.434858 -0.424359 -0.423830 -0.412456 -0.406873 -0.402138 -0.396007 -0.382783 -0.378510 -0.369292 -0.366366 -0.358236 -0.355991 -0.349907 -0.347732 -0.338843 -0.337350 -0.332794 -0.328105 -0.327828 -0.322853 -0.320887 -0.318356 -0.314530 -0.312319 -0.297395 -0.287358 -0.284735 -0.277650 -0.274624 -0.267692 -0.263304 -0.257888 -0.254655 -0.213943 -0.211592 -0.210621 -0.209549 -0.197598 -0.196751 0.010029 0.019893 0.030078 0.043221 0.044852 0.058083 0.076085 0.083057 0.085016 0.091105 0.093910 0.100626 0.102922 0.111092 0.113202 0.117227 0.118926 0.121485 0.124515 0.124778 0.128679 0.131255 0.134228 0.136160 0.144004 0.148181 0.154311 0.154329 0.161160 0.166140 0.167993 0.169537 0.171344 0.177366 0.180079 0.186143 0.186649 0.191876 0.196759 0.200671 0.201967 0.202123 0.203842 0.207871 0.213039 0.215010 0.219685 0.223965 0.229107 0.234212 0.239985 0.243955 0.245947 0.251180 0.270996 0.271266 0.279258 0.280227 0.288239 0.290601 0.293955 0.299087 0.300605 0.306910 0.308754 0.313500 0.316965 0.328431 0.332687 0.341238 0.342886 0.351342 0.356519 0.360149 0.370892 0.373578 0.382548 0.384253 0.386204 0.390995 0.402449 0.404351 0.404578 0.406379 0.419143 0.420240 0.423109 0.425306 0.440386 0.453425 0.455553 0.460580 0.478102 0.489537 0.497878 0.510744 0.516547 0.519987 0.531414 0.541148 0.541981 0.555048 0.564771 0.573507 0.583257 0.608731 0.640612 0.645688 0.693596 0.702655 0.760105 0.777099 0.782223 0.795915 0.806495 0.814244 0.840217 0.854693 0.861979 0.885452 0.898059 0.900059 0.907410 0.909571 0.926342 0.939616 0.954223 0.955054 0.972216 0.975256 0.986981 0.997670 0.999678 1.003347 1.022760 1.030537 1.032966 1.044846 1.053359 1.062097 1.068121 1.078348 1.081948 1.084990 1.093376 1.102304 1.109383 1.120129 1.128876 1.130356 1.144277 1.148338 1.163543 1.164842 1.176380 1.209598 1.225847 1.234649 1.239347 1.247688 1.271045 1.278557 1.294691 1.301211 1.305872 1.324200 1.334992 1.342325 1.367497 1.389551 1.406488 1.408507 1.431553 1.465947 1.607458 1.611135 1.777166 1.790526 1.833859 1.838549 22.419623 22.426530 22.478154 22.504742 22.523544 22.577924 22.579245 22.594546 22.603791 22.621320 22.621659 22.635914 22.637510 22.647668 22.649659 22.650856 22.690929 41.476703 41.481520 41.538913 41.540363 41.557953 41.572355 29.119062 29.119068 29.117985 29.118009 29.117734 29.117748 15.959896 15.959904 15.956884 15.956887 15.957666 15.957709 15.957828 15.957791 15.958136 15.958209 15.956846 15.956858 15.959218 15.955952 15.955946 15.956317 15.956436 2.299759 2.306864 2.392440 2.423056 2.530898 2.570637 1.439337 1.554744 1.547851 1.825784 1.828236 1.562460 1.506681 1.326461 1.786463 1.823756 1.605708 1.600395 1.510406 1.591303 1.364042 1.400900 1.474932 1.214156 1.290807 1.413914 1.128127 1.232592 1.454927 1.155502 1.312620 1.330102 1.421873 1.412741 1.220271 1.149497 1.213195 1.232235 1.153782 1.252906 1.186310 1.353140 1.363341 1.146554 1.251076 1.099938 1.365189 1.363216 1.202466 1.396061 1.324567 1.802467 1.778071 1.353826 1.446963 1.565219 1.898859 1.915816 1.838364 1.901814 1.945298 2.002698 2.160111 2.253914 2.172411 2.270226 2.232757 2.250719 2.115543 2.270069 1.937009 1.581227 1.908306 1.905224 1.126547 1.347141 1.589162 1.433017 1.320412 1.864037 1.587532 1.713543 1.392763 1.224466 1.275323 1.362744 1.394418 1.462022 1.337330 1.364765 1.222857 1.489204 1.280140 1.372776 1.325740 1.562683 1.278295 0.878893 1.380745 1.174406 1.141984 1.241718 1.484198 1.533216 1.360492 1.301460 1.416683 1.675053 1.474201 1.358186 1.322926 1.685627 1.672140 1.477372 1.434167 1.509278 1.542635 1.672018 1.316442 1.547718 1.531119 1.773073 1.565476 1.283592 1.684659 1.471705 1.756651 1.526407 1.726517 1.816528 1.556590 1.403666 1.613171 1.713399 1.368542 1.518033 1.419520 1.557324 1.487181 1.696408 1.963794 1.641010 2.045301 2.323768 1.886928 1.768759 1.624641 1.934647 1.816059 1.808505 2.242700 2.045715 2.420490 2.397751 2.337043 2.090139 2.464861 2.048710 2.007734 2.158144 2.031297 1.731546 2.112139 1.917837 2.046469 2.103157 1.929600 2.115814 1.967376 2.013931 1.978343 1.913924 2.067793 1.926726 2.087908 2.267119 2.257489 2.279014 2.543775 2.671682 2.700464 2.478019 2.629974 2.717433 2.870305 2.706333 2.759910 2.867443 2.948810 3.021681 2.850962 2.864228 2.930956 2.858482 2.933189 2.886654 2.988615 2.781408 2.899858 2.989897 2.897087 2.891029 2.885120 2.887518 2.920818 2.770484 2.814197 2.700832 2.866186 2.717402 2.935963 2.873902 2.764969 2.697890 2.713950 2.754821 2.829889 2.869325 2.734506 2.733503 2.723656 2.726234 2.778037 2.923315 2.741983 2.720204 2.736678 2.890455 2.779104 2.926478 3.111715 2.814698 2.757302 2.880529 2.904992 2.990343 2.845049 2.919260 3.309032 3.321572 3.056918 3.146550 4.991261 5.033806 5.105886 5.014857 5.149303 5.299529 57.413357 57.410969 57.405027 57.410530 57.408558 57.392133 57.389621 57.399573 57.394635 57.384713 57.376513 57.400234 57.395590 57.381675 57.380906 57.398214 57.382391 105.850091 105.849341 105.847956 105.846847 105.842841 105.840195 1.111383672594D+03 PT34566.500S 2017-06-21T06:52:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13258 0.85905 0.96943 0.94405 1.22551 1.14260 1.00238 0.38965 0.33955 0.26683 1.13258 0.85905 0.96935 0.94412 1.23556 1.13155 1.00350 0.39621 0.33253 0.26743 1.13225 0.85949 0.93461 0.90642 1.16391 1.16051 1.13573 0.30547 0.29387 0.36957 1.13225 0.85949 0.93451 0.90634 1.17647 1.14809 1.13598 0.31581 0.28381 0.36976 1.13229 0.85942 0.93793 0.91695 1.16731 1.13196 1.15123 0.30726 0.34459 0.29738 1.13229 0.85942 0.93800 0.91653 1.16026 1.13763 1.15255 0.30193 0.34796 0.29943 1.17435 0.81396 0.72646 0.49556 0.86234 0.86374 0.85630 0.00011 -0.00441 -0.01148 1.17429 0.81401 0.76768 0.48338 0.93132 0.90908 0.77002 0.14686 0.03540 0.02039 1.17429 0.81401 0.76759 0.48377 0.93200 0.90769 0.77069 0.14738 0.03309 0.02267 1.17436 0.81407 0.74526 0.61193 0.87429 0.86959 0.86838 0.10347 0.09322 0.13228 1.17436 0.81407 0.74526 0.60991 0.88057 0.86462 0.86744 0.10986 0.08835 0.13155 1.17430 0.81420 0.76980 0.56911 0.90573 0.88406 0.84293 0.14777 0.12832 0.12005 1.17430 0.81420 0.76996 0.56901 0.91089 0.87954 0.84225 0.15201 0.12328 0.12017 1.17422 0.81425 0.72433 0.70321 0.90410 0.90691 0.91078 0.20720 0.19174 0.21007 1.17422 0.81425 0.72437 0.70384 0.90603 0.90552 0.91008 0.20934 0.18934 0.20909 1.17431 0.81409 0.75234 0.58404 0.88483 0.92618 0.83051 0.12136 0.11664 0.07975 1.17431 0.81409 0.75234 0.58417 0.88454 0.92657 0.83036 0.11932 0.11788 0.08051 1.17437 0.81403 0.74754 0.50775 0.85932 0.79715 0.92386 0.01475 0.03544 0.07599 1.17437 0.81403 0.74754 0.50771 0.85470 0.79987 0.92579 0.01330 0.03525 0.07794 1.17434 0.81404 0.74701 0.60885 0.86773 0.89251 0.86388 0.09000 0.10006 0.11655 1.17434 0.81404 0.74708 0.60790 0.87317 0.88542 0.86540 0.09552 0.09422 0.11707 1.17419 0.81428 0.72700 0.68156 0.91243 0.91671 0.90865 0.19736 0.20644 0.19074 1.17419 0.81429 0.72709 0.68061 0.91353 0.91520 0.90899 0.19942 0.20376 0.19150 0.52560 0.24712 0.52556 0.24731 0.51876 0.25831 0.52355 0.30168 0.51909 0.25924 0.52355 0.30136 0.51980 0.26430 0.52100 0.26278 0.51996 0.26487 0.52124 0.26187 0.51458 0.27386 0.51255 0.24447 0.51525 0.27634 0.51257 0.24468 0.51453 0.27354 0.51512 0.27683 0.51805 0.28005 0.52459 0.28727 0.51809 0.28009 0.52455 0.28732 0.52188 0.28303 0.52190 0.28339 0.52002 0.29492 0.52104 0.29049 0.51978 0.29539 0.52107 0.29050 0.51590 0.25904 0.51283 0.26816 0.51250 0.26085 0.51589 0.25916 0.51285 0.26830 0.51225 0.26141 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.000013394 -0.000009742 -0.000001985 0.000010407 -0.000016900 0.000030415 0.000024586 -0.000010184 0.000004729 0.000000300 0.000010385 0.000007663 0.000012516 -0.000017790 0.000012869 0.000019786 0.000006049 0.000000862 -0.000005998 -0.000005409 -0.000001241 -0.000006414 -0.000001881 -0.000000121 -0.000004915 -0.000000195 0.000003325 0.000009527 0.000003128 0.000000773 0.000012849 0.000001666 -0.000000086 -0.000001395 -0.000028481 -0.000022252 -0.000023750 -0.000001900 -0.000037635 -0.000003310 -0.000026400 0.000002114 0.000008157 0.000005445 0.000027830 0.000007348 0.000042503 -0.000002451 0.000010239 0.000006785 -0.000002760 -0.000015936 0.000007882 0.000006970 -0.000011470 0.000004795 -0.000021709 0.000021402 0.000018943 0.000004780 0.000012476 -0.000008254 0.000008078 -0.000010343 -0.000003400 0.000014978 0.000001121 0.000002356 -0.000000947 0.000022239 -0.000000742 -0.000007829 0.000017439 0.000000154 0.000002706 -0.000006164 -0.000006017 -0.000000160 -0.000017215 -0.000004923 -0.000015848 -0.000004517 300.1782999999998 AuxInfo=1/0/N:22,23,14,15,20,21,16,17,12,13,10,11,18,19,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:55OOOOOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s7;s4s7;s1s8;s2s9;s7;s7;s5s8;s6s9;s5;s6;s3s18;s4s19;s18;s19;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000094696 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H32O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,14,15,20,21,16,17,12,13,10,11,18,19,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:55OOOOOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s7;s4s7;s1s8;s2s9;s7;s7;s5s8;s6s9;s5;s6;s3s18;s4s19;s18;s19;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23656.inp" -scrdir="/scratch/" chk=000094696-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094696 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000300 0.000089 0.074833 0.021965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.8166083342 294 680 294 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C17H32O6 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 0 300.1782999999998 AuxInfo=1/0/N:22,23,14,15,20,21,16,17,12,13,10,11,18,19,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/rA:55OOOOOOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s7;s4s7;s1s8;s2s9;s7;s7;s5s8;s6s9;s5;s6;s3s18;s4s19;s18;s19;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357792 0.2237151 0.1721878 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= 20503 NPrTT= 102054 LenC2= 18437 LenP2D= 56420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.18D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 286 286 286 286 287 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1116.41275125932 -1116.52112027617 -0.108369016850 -1116.74571722964 -0.224596953473 -1116.76204577479 -0.016328545144 -1116.77289546744 -0.010849692655 -1116.77410588183 -0.001210414386 -1116.77413529693 -0.000029415105 -1116.77414109482 -0.000005797887 -1116.77420239048 -0.000061295663 -1116.77420483604 -0.000002445555 -1116.77420459506 0.000000240975 -1116.77420493363 -0.000000338567 -1116.77420494199 -0.000000008366 -1116.77420494267 -0.000000000673 -1116.77420494286 -0.000000000192 -1116.77420494284 0.000000000016 -1116.77420494 16 1.111383683563e+03 -7.152029614573e+03 2.653055117733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 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= 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= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.97D+02 2.68D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.48D+01 1.02D+00. 165 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.23D-01 3.25D-02. 165 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.33D-05 4.80D-04. 72 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.40D-09 2.44D-06. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.30D-13 4.25D-08. 1 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.63D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 736 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.653 -0.196 222.768 0.299 -5.103 178.732 312.602 -0.520 338.501 0.261 -13.054 305.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10956.800S 2017-06-21T07:38:07.000+02:00 -18.76811 -18.76787 -18.76278 -18.76275 -18.75975 -18.75950 -9.95321 -9.95320 -9.94933 -9.94919 -9.93896 -9.93896 -9.93808 -9.93767 -9.93555 -9.93537 -9.93503 -9.93487 -9.91649 -9.88787 -9.88785 -9.88136 -9.88121 -0.95228 -0.95186 -0.93674 -0.93379 -0.92126 -0.91872 -0.74628 -0.71568 -0.71160 -0.65166 -0.65014 -0.63236 -0.62879 -0.61700 -0.59261 -0.58973 -0.58059 -0.57858 -0.53331 -0.52823 -0.52346 -0.51832 -0.48099 -0.46111 -0.45430 -0.44157 -0.44088 -0.43893 -0.43486 -0.42435 -0.42383 -0.41245 -0.40687 -0.40214 -0.39601 -0.38279 -0.37851 -0.36929 -0.36636 -0.35823 -0.35599 -0.34991 -0.34773 -0.33884 -0.33735 -0.33279 -0.32811 -0.32783 -0.32285 -0.32088 -0.31835 -0.31453 -0.31232 -0.29739 -0.28736 -0.28473 -0.27765 -0.27462 -0.26769 -0.26330 -0.25789 -0.25465 -0.21394 -0.21159 -0.21062 -0.20955 -0.19760 -0.19675 0.01004 0.01990 0.03008 0.04321 0.04486 0.05808 0.07607 0.08305 0.08502 0.09110 0.09391 0.10063 0.10292 0.11109 0.11320 0.11723 0.11892 0.12149 0.12451 0.12477 0.12869 0.13125 0.13423 0.13616 0.14400 0.14818 0.15431 0.15433 0.16117 0.16613 0.16799 0.16954 0.17133 0.17736 0.18009 0.18614 0.18664 0.19187 0.19676 0.20067 0.20196 0.20211 0.20384 0.20786 0.21305 0.21501 0.21968 0.22397 0.22911 0.23421 0.23997 0.24395 0.24595 0.25119 0.27100 0.27127 0.27926 0.28023 0.28824 0.29058 0.29396 0.29908 0.30060 0.30689 0.30874 0.31350 0.31698 0.32845 0.33268 0.34124 0.34291 0.35135 0.35651 0.36014 0.37089 0.37357 0.38255 0.38426 0.38619 0.39100 0.40247 0.40436 0.40458 0.40640 0.41915 0.42025 0.42312 0.42531 0.44041 0.45343 0.45556 0.46058 0.47810 0.48953 0.49787 0.51073 0.51655 0.51997 0.53140 0.54114 0.54195 0.55503 0.56475 0.57352 0.58325 0.60869 0.64059 0.64567 0.69361 0.70266 0.76010 0.77709 0.78224 0.79591 0.80650 0.81424 0.84022 0.85470 0.86199 0.88545 0.89807 0.90006 0.90741 0.90957 0.92635 0.93963 0.95422 0.95505 0.97222 0.97525 0.98699 0.99769 0.99968 1.00335 1.02277 1.03055 1.03296 1.04484 1.05336 1.06210 1.06813 1.07835 1.08195 1.08499 1.09338 1.10230 1.10938 1.12013 1.12888 1.13035 1.14428 1.14834 1.16354 1.16484 1.17639 1.20960 1.22584 1.23465 1.23936 1.24769 1.27105 1.27855 1.29470 1.30121 1.30588 1.32420 1.33500 1.34233 1.36750 1.38956 1.40647 1.40850 1.43156 1.46594 1.60745 1.61113 1.77717 1.79053 1.83385 1.83854 22.41962 22.42653 22.47815 22.50474 22.52354 22.57792 22.57924 22.59454 22.60379 22.62132 22.62166 22.63591 22.63750 22.64767 22.64966 22.65085 22.69093 41.47670 41.48152 41.53892 41.54038 41.55796 41.57236 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 O O 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 -0.325706 -0.326427 -0.309218 -0.308019 -0.308510 -0.308526 0.232551 -0.047681 -0.047005 -0.277512 -0.277598 -0.393559 -0.393005 -0.733139 -0.733194 -0.270404 -0.271009 0.011438 0.010200 -0.259117 -0.257729 -0.723961 -0.724698 0.234625 0.234283 0.222110 0.182178 0.221805 0.182336 0.281902 0.219214 0.281954 0.219400 0.210256 0.241869 0.206301 0.240999 0.210204 0.206738 0.229995 0.199927 0.232669 0.200483 0.195853 0.197407 0.234649 0.184607 0.230856 0.186121 0.237552 0.205316 0.233498 0.237613 0.205660 0.233448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.325706 -0.326427 -0.309218 -0.308019 -0.308510 -0.308526 0.232551 0.186944 0.187278 0.126776 0.126544 0.107556 0.108349 -0.074714 -0.075253 0.159518 0.162143 0.207292 0.207608 0.160139 0.159248 -0.047595 -0.047976 0.00000 -5.59739095e-01 -3.12456800e-02 6.46461393e-03 2.10653200e+02 -1.96404718e-01 2.22768184e+02 2.98798148e-01 -5.10344522e+00 1.78732095e+02 -11.1290 -7.0474 -0.0007 -0.0005 -0.0002 6.3904 29.7544 39.9808 42.8992 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 29.5652 39.9436 42.8350 54.6615 66.0360 72.8235 82.9859 90.7207 94.2558 96.1385 99.4638 107.5586 119.1707 139.2041 152.0656 168.3529 174.9655 182.5438 186.8500 194.7466 200.1003 203.0856 212.3573 229.8345 242.4732 248.0056 273.8018 294.9059 315.5611 316.6837 323.7067 360.4135 388.2916 395.2318 399.3752 425.5843 439.4274 474.8670 485.3578 490.8679 491.2228 544.1957 549.1786 723.0739 724.6139 777.4080 789.1782 791.1008 808.8652 813.4322 888.3593 895.5535 899.4691 902.5094 910.1439 911.4763 916.0869 927.4496 931.0821 933.8396 939.5505 950.4626 960.0647 961.6649 996.8447 1005.7741 1008.0515 1036.7423 1038.8558 1042.6276 1046.7671 1054.8989 1084.0972 1085.9125 1100.3121 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