Gaussian 09 GINC-KIMIK2125 CBGUSER 000028889 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1464.inp" -scrdir="/scratch/" chk=000028889.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 000028889 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 16 14 14 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 4 6 8 7 18 19 5 25 26 7 27 28 9 10 29 30 11 12 14 13 15 16 31 32 17 33 17 34 35 36 37 38 39 40 20 21 41 42 43 44 45 46 47 22 48 23 49 24 50 24 51 52 1.234 1.4373 1.4648 1.4317 1.4579 1.464 1.4641 1.5274 1.0958 1.0966 1.5313 1.0975 1.094 1.3632 1.3632 1.0976 1.0981 1.5253 1.3949 1.4945 1.395 1.4945 1.5097 1.0956 1.0939 1.3949 1.0869 1.3948 1.0868 1.0944 1.0956 1.0946 1.0929 1.0947 1.096 1.3859 1.3857 1.0861 1.0957 1.0957 1.0961 1.0939 1.0969 1.0962 1.3949 1.0863 1.3949 1.0863 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 7 7 18 2 2 2 5 5 25 4 4 4 7 7 27 2 2 9 3 3 3 5 5 29 1 1 2 6 6 12 6 6 13 8 8 8 16 16 31 9 9 17 10 10 17 9 9 9 35 35 36 10 10 10 38 38 39 11 11 20 12 12 13 3 3 3 42 42 43 3 3 3 45 45 46 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 8 18 19 19 5 25 26 25 26 26 7 27 28 27 28 28 9 10 10 5 29 30 29 30 30 2 11 11 12 14 14 13 15 15 16 31 32 31 32 32 17 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 21 21 13 41 41 42 43 44 43 44 44 45 46 47 46 47 47 22 48 48 23 49 49 24 50 50 24 51 51 23 52 52 117.6691 123.3717 118.7842 110.6358 110.6236 110.271 112.5482 106.4841 110.3588 109.7451 109.8848 107.652 114.4029 108.1382 111.9423 107.078 110.3578 104.2719 117.6107 117.6139 124.7754 111.9398 109.5416 111.3076 107.9479 109.1016 106.8159 125.7697 119.5127 114.6863 117.6101 123.6478 118.7421 117.6188 123.6478 118.7334 113.3747 109.7831 110.3397 108.0185 107.852 107.2573 120.0019 120.9875 119.0106 119.9896 120.8525 119.1577 111.1133 111.6589 110.4541 106.7852 109.3961 107.2846 113.2149 109.7352 110.8585 108.7907 106.108 107.9419 119.3505 119.3505 121.299 120.0042 119.9966 119.9992 110.6006 110.5645 112.1725 106.5342 108.3841 108.3854 112.032 110.27 112.38 105.0808 109.034 107.7023 119.3605 121.1894 119.4499 119.3492 121.1881 119.4625 119.9892 120.009 120.0018 120.0031 120.0047 119.9922 119.9989 120.0034 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 4 4 8 8 4 4 6 6 18 18 18 19 19 19 7 7 7 19 19 19 7 7 7 18 18 18 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 10 10 2 2 9 9 1 1 1 2 2 2 6 6 14 14 6 6 6 12 12 12 6 6 15 15 6 6 6 13 13 13 8 8 31 31 32 32 9 9 33 33 10 10 34 34 11 11 21 21 11 11 20 20 16 16 48 48 16 16 49 49 20 20 50 50 21 21 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 25 26 5 25 26 9 10 9 10 1 11 1 11 5 29 30 5 29 30 42 43 44 42 43 44 45 46 47 45 46 47 7 27 28 7 27 28 7 27 28 3 29 30 3 29 30 3 29 30 12 14 12 14 13 15 13 15 16 31 32 16 31 32 17 33 17 33 35 36 37 35 36 37 17 34 17 34 38 39 40 38 39 40 20 21 20 21 20 21 13 41 13 41 12 41 12 41 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 52 124.8765 -114.8359 1.7224 -59.9979 60.2896 176.848 85.3893 -94.6483 -89.9665 89.9958 0.0007 177.9437 175.0749 -6.9821 176.869 57.1671 -60.7336 -60.6317 179.6665 61.7658 -176.9803 -59.222 61.8871 60.3148 178.0731 -60.8178 69.4806 -173.8617 -53.6883 -167.8074 -51.1496 69.0238 178.5764 -62.2166 52.0915 60.1871 179.3942 -66.2977 -58.005 61.202 175.5101 -59.4379 61.1945 176.9155 -179.2395 -58.6072 57.1139 67.8636 -171.504 -55.783 179.9749 -0.0553 0.0154 179.9853 -179.9615 0.0362 -0.0021 179.9957 -1.0067 -121.9093 120.0843 -179.0889 60.0086 -57.9979 -0.0165 179.9369 -179.9879 -0.0345 55.1403 174.2461 -66.4583 -124.8901 -5.7843 113.5112 -0.0101 -179.8543 179.9921 0.1478 -34.7682 86.983 -153.8786 145.2295 -93.0193 26.1192 -90.0133 89.9945 31.8792 -148.113 147.5058 -32.4864 0.0052 179.9581 -179.9492 0.0038 0.0084 -179.9445 179.8553 -0.0977 -179.9757 0.1641 0.0164 -179.8439 179.9811 -0.1713 -0.011 179.8366 -0.0154 -179.9527 179.8473 -0.09 0.0046 179.9508 -179.8457 0.1005 0.0093 -179.9682 179.9466 -0.0309 -0.0038 179.9737 -179.95 0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17386 LenP2D= 53412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.36D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00221 0.00340 0.00423 0.00488 0.00501 0.00708 0.00812 0.00823 0.01194 0.01311 0.01588 0.01706 0.01828 0.01999 0.02120 0.02126 0.02141 0.02153 0.02157 0.02160 0.02162 0.02177 0.02190 0.02213 0.02228 0.02273 0.02380 0.02525 0.02582 0.02935 0.03885 0.04173 0.04388 0.04900 0.05278 0.05491 0.05670 0.05779 0.06584 0.06823 0.07059 0.07089 0.07138 0.07181 0.07234 0.07486 0.07589 0.08075 0.08967 0.09429 0.09816 0.10080 0.12446 0.12985 0.13365 0.13593 0.15476 0.15636 0.15898 0.15929 0.15950 0.15979 0.15996 0.15999 0.16000 0.16001 0.16006 0.16013 0.16024 0.16050 0.16075 0.16092 0.16155 0.16330 0.16471 0.16776 0.18018 0.19002 0.21208 0.21552 0.21993 0.22031 0.22075 0.23206 0.23460 0.23746 0.23992 0.24373 0.25015 0.25499 0.25836 0.26525 0.27884 0.28602 0.29380 0.29756 0.32430 0.32600 0.32999 0.33221 0.33401 0.33566 0.33799 0.33927 0.33981 0.34012 0.34050 0.34100 0.34126 0.34143 0.34162 0.34174 0.34230 0.34263 0.34324 0.34370 0.34413 0.34619 0.34705 0.34889 0.34979 0.35181 0.35206 0.35262 0.35264 0.35271 0.35284 0.35516 0.35835 0.36227 0.36959 0.38168 0.38618 0.42259 0.42676 0.42854 0.43103 0.43421 0.45389 0.46158 0.46398 0.46480 0.46933 0.47850 0.48227 0.50406 0.52121 0.61818 0.86709 RFO step: Lambda=-3.19974679D-08. 1 2 3 0.00165740 0.00000163 0.00000000 0.00000142 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.41046 2.82351 2.74575 2.62945 2.80159 2.78935 2.79793 2.91976 2.08548 2.08722 2.91969 2.09296 2.08674 2.69757 2.69527 2.09573 2.12310 2.90587 2.67644 2.86760 2.67904 2.86951 2.89226 2.08169 2.08856 2.66803 2.07159 2.66609 2.07188 2.08816 2.08441 2.08922 2.08274 2.08502 2.09325 2.67881 2.68304 2.07066 2.08772 2.08897 2.11855 2.08483 2.08785 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-3.13699 -3.13994 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007514 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782037e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 4 6 8 7 18 19 5 25 26 7 27 28 9 10 29 30 11 12 14 13 15 16 31 32 17 33 17 34 35 36 37 38 39 40 20 21 41 42 43 44 45 46 47 22 48 23 49 24 50 24 51 52 1.2756 1.4941 1.453 1.3914 1.4825 1.4761 1.4806 1.5451 1.1036 1.1045 1.545 1.1075 1.1043 1.4275 1.4263 1.109 1.1235 1.5377 1.4163 1.5175 1.4177 1.5185 1.5305 1.1016 1.1052 1.4119 1.0962 1.4108 1.0964 1.105 1.103 1.1056 1.1021 1.1033 1.1077 1.4176 1.4198 1.0957 1.1048 1.1054 1.1211 1.1032 1.1048 1.1205 1.4144 1.097 1.4123 1.096 1.4136 1.0961 1.4154 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 7 7 18 2 2 2 5 5 25 4 4 4 7 7 27 2 2 9 3 3 3 5 5 29 1 1 2 6 6 12 6 6 13 8 8 8 16 16 31 9 9 17 10 10 17 9 9 9 35 35 36 10 10 10 38 38 39 11 11 20 12 12 13 3 3 3 42 42 43 3 3 3 45 45 46 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 8 8 18 19 19 5 25 26 25 26 26 7 27 28 27 28 28 9 10 10 5 29 30 29 30 30 2 11 11 12 14 14 13 15 15 16 31 32 31 32 32 17 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 21 21 13 41 41 42 43 44 43 44 44 45 46 47 46 47 47 22 48 48 23 49 49 24 50 50 24 51 51 23 52 52 118.4544 117.4753 123.975 111.3851 113.4592 112.0729 113.4781 108.833 107.7052 108.3366 109.9688 108.4059 111.8271 110.4275 108.7865 107.8851 110.2572 107.5693 118.6287 119.938 121.4153 113.5108 107.2739 111.5153 109.3646 108.2399 106.7052 121.1416 120.3339 118.4755 118.3895 121.1129 120.488 118.356 121.6877 119.9434 111.7066 111.8489 105.5573 109.5865 109.6126 108.3927 120.9544 119.0447 119.9997 120.976 119.0399 119.9836 111.1033 110.8016 111.9872 108.075 106.8415 107.8415 111.8829 110.8074 111.4188 108.6146 106.6117 107.2935 120.6272 120.4366 118.9347 119.9082 120.0527 120.0391 109.6776 109.8515 113.3288 108.0925 107.853 107.8826 110.5634 108.9839 112.7877 107.6087 108.8041 107.9291 120.6406 119.54 119.8193 120.429 118.983 120.5845 120.1294 119.7754 120.0952 120.3437 119.7069 119.9492 119.5214 120.2273 120.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 4 4 8 8 4 4 6 6 18 18 18 19 19 19 7 7 7 19 19 19 7 7 7 18 18 18 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 10 10 2 2 9 9 1 1 1 2 2 2 6 6 14 14 6 6 6 12 12 12 6 6 15 15 6 6 6 13 13 13 8 8 31 31 32 32 9 9 33 33 10 10 34 34 11 11 21 21 11 11 20 20 16 16 48 48 16 16 49 49 20 20 50 50 21 21 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 25 26 5 25 26 9 10 9 10 1 11 1 11 5 29 30 5 29 30 42 43 44 42 43 44 45 46 47 45 46 47 7 27 28 7 27 28 7 27 28 3 29 30 3 29 30 3 29 30 12 14 12 14 13 15 13 15 16 31 32 16 31 32 17 33 17 33 35 36 37 35 36 37 17 34 17 34 38 39 40 38 39 40 20 21 20 21 20 21 13 41 13 41 12 41 12 41 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 105.5588 -133.7412 -16.4136 -77.8491 42.8509 160.1784 75.5119 -102.9703 -100.8418 80.6761 3.6232 -173.8402 -179.9902 2.5464 172.4387 51.511 -64.9867 -59.9809 179.0914 62.5937 -175.2967 -56.627 64.1192 56.377 175.0467 -64.2071 62.0782 -179.8394 -59.9961 -170.6999 -52.6175 67.2259 171.8493 -68.0053 49.8301 50.8698 171.0152 -71.1494 -67.4465 52.6989 170.5343 -53.0652 66.6796 -177.4314 -174.6874 -54.9426 60.9465 68.1063 -172.1489 -56.2599 -178.2131 2.9127 0.2457 -178.6286 178.3553 -2.9535 -0.0836 178.6076 -81.3769 155.3689 37.6908 96.1078 -27.1464 -144.8246 -0.1832 -179.7656 178.6984 -0.884 55.8651 176.0221 -63.524 -122.9857 -2.8287 117.6253 -0.1464 -179.8608 -178.8611 1.4245 40.5965 161.9702 -78.6453 -140.7328 -19.359 100.0255 -123.0681 57.388 1.4601 -178.0839 120.2973 -59.2466 -0.0395 179.9051 179.539 -0.5164 0.2089 -179.7357 179.9206 -0.024 -179.1536 0.9705 0.3971 -179.4788 179.2958 -1.3824 -0.2558 179.0661 -0.228 179.759 179.6475 -0.3655 -0.0548 -179.9232 -179.3657 0.7659 -0.087 179.876 179.926 -0.1109 0.2276 -179.7355 -179.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2427399 0.1679199 0.1185420 -9.91737 -9.91434 -9.91407 -9.90660 -9.90552 -9.90206 -9.90191 -9.89891 -9.89763 -9.89514 -9.89306 -9.89205 -9.89107 -9.89095 -9.88993 -9.88890 -9.88859 -9.88841 -9.87900 -0.95301 -0.86434 -0.83877 -0.79376 -0.77877 -0.72803 -0.71404 -0.70114 -0.68601 -0.66992 -0.64562 -0.64308 -0.62868 -0.62254 -0.60885 -0.56725 -0.55380 -0.54149 -0.53802 -0.52303 -0.50752 -0.48714 -0.46819 -0.44815 -0.44409 -0.43640 -0.42279 -0.42022 -0.41596 -0.40781 -0.39972 -0.39269 -0.38836 -0.38792 -0.38339 -0.37847 -0.37004 -0.36956 -0.36291 -0.35926 -0.35743 -0.35167 -0.34340 -0.33870 -0.33366 -0.32817 -0.32202 -0.31521 -0.31253 -0.31186 -0.30896 -0.30469 -0.29890 -0.29081 -0.29036 -0.28652 -0.28054 -0.23326 -0.22341 -0.21744 -0.21185 -0.19775 -0.19376 -0.15426 -0.03776 -0.03693 -0.02590 -0.02073 -0.01111 0.06283 0.07624 0.08408 0.08777 0.09697 0.09847 0.10813 0.11059 0.11437 0.11849 0.12330 0.12640 0.13167 0.13395 0.13935 0.14274 0.14352 0.14597 0.15022 0.15216 0.15622 0.15931 0.16098 0.16417 0.16592 0.16901 0.17245 0.17864 0.18087 0.18554 0.18869 0.19019 0.19921 0.20279 0.20884 0.21161 0.21781 0.22343 0.23093 0.23711 0.24302 0.24607 0.24935 0.25254 0.25453 0.25642 0.26344 0.26586 0.27281 0.28128 0.28838 0.28960 0.29075 0.30188 0.30723 0.31069 0.31476 0.32231 0.32798 0.32962 0.33321 0.34166 0.34220 0.35132 0.36141 0.36679 0.36961 0.37032 0.37365 0.37891 0.38393 0.38611 0.38851 0.38963 0.39353 0.39799 0.40445 0.40929 0.41339 0.41909 0.42086 0.42434 0.42611 0.43473 0.44358 0.44725 0.45062 0.45977 0.46539 0.47541 0.48034 0.49368 0.49733 0.50610 0.51394 0.52493 0.53081 0.53450 0.54108 0.56151 0.56850 0.57229 0.58494 0.59946 0.60171 0.61214 0.62898 0.63525 0.64467 0.65547 0.66486 0.67540 0.67919 0.68698 0.69787 0.70957 0.71843 0.75066 0.76774 0.77707 0.79339 0.80521 0.81903 0.83477 0.83797 0.85817 0.86587 0.89009 0.90872 0.91492 0.92155 0.93345 0.93727 0.94865 0.96282 0.96433 0.97257 0.98351 0.99922 1.01429 1.01909 1.02823 1.04373 1.05286 1.06054 1.07178 1.07829 1.09319 1.10447 1.11714 1.12486 1.12752 1.14234 1.15142 1.16362 1.16703 1.17253 1.17920 1.20035 1.21419 1.22053 1.23228 1.24876 1.25916 1.27029 1.27522 1.28983 1.29304 1.31643 1.32542 1.35128 1.38751 1.42686 1.46202 1.47964 1.51565 1.54108 1.59800 1.76183 22.30149 22.38325 22.49311 22.53133 22.55082 22.56521 22.57339 22.57723 22.61021 22.61558 22.63367 22.64576 22.64992 22.66319 22.70007 22.70683 22.71371 22.72607 22.74121 22.82007 22.85598 31.54096 31.59212 41.59176 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 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6PY 6PZ 3 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.5643 2.8269 0.8780 3.3480 -140.3174 -140.5987 -132.9406 -0.8400 2.6933 -2.0771 -2.3652 -2.6465 5.0117 -0.8400 2.6933 -2.0771 -32.8800 64.6022 -4.4908 -4.0247 -47.0865 1.2856 -32.3206 21.0924 -1.0572 1.9362 -7008.3477 -4444.7058 -1291.2900 267.6940 44.4909 50.8064 9.3875 -6.6955 -3.9887 -1904.2911 -1368.9188 -930.9229 2.3079 -31.1847 75.1642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807000 0.1701274 0.1279622 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= 284 284 285 285 285 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17611 LenP2D= 54309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.866781612294 -999.901062598013 -0.034280985719 -1000.15767906057 -0.256616462558 -999.312523065392 0.845155995179 -1000.29695683803 -0.984433772633 -1000.36757158670 -0.070614748673 -1000.37359534187 -0.006023755167 -1000.37392889940 -0.000333557537 -1000.37402246523 -0.000093565830 -1000.37402802018 -0.000005554948 -1000.37413598887 -0.000107968689 -1000.37413646655 -0.000000477678 -1000.37413632302 0.000000143528 -1000.37413673201 -0.000000408993 -1000.37413676804 -0.000000036027 -1000.37413676885 -0.000000000812 -1000.37413676897 -0.000000000115 -1000.37413676904 -0.000000000072 -1000.37413677 18 9.967549098595e+02 -6.457740767727e+03 2.395058284842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15449033e-01 1.11217944e+00 3.45427999e-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 8 7 7 6 6 6 6 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 0.015803333 -0.045424699 -0.006670969 -0.045231394 0.009015671 0.004173031 0.002754851 -0.001635070 -0.008953291 0.010320560 -0.022511929 -0.009689605 0.003729662 -0.000199535 0.015483310 0.005147707 -0.066192294 0.001437660 -0.007555795 0.015770042 -0.004804585 0.014198597 0.046159940 0.006785446 -0.001085856 0.025341389 -0.038637794 -0.004780754 0.019602643 0.036570691 -0.009375395 0.005862887 -0.002012237 -0.000998255 0.014028631 -0.004523456 -0.000999527 0.013995223 0.005195022 -0.000807498 -0.002669394 -0.004917396 -0.003469440 -0.002040945 0.007161340 0.028281143 0.017241885 -0.000295941 -0.000353425 0.011949069 0.001031702 0.003422628 0.005696829 -0.008885624 -0.005528858 -0.001901778 -0.014849899 -0.007387021 -0.003168080 -0.012540527 -0.005910708 -0.005794734 0.012462115 -0.005302268 -0.002304638 -0.011309307 -0.004049188 -0.004754012 0.011121826 -0.010693293 -0.007653555 -0.000131597 0.009069786 -0.006768001 -0.006058798 0.001352447 0.004653788 -0.000272955 0.000489064 0.004635824 0.006638306 -0.005261683 -0.003129941 -0.005277998 0.007400724 0.003693335 -0.001462033 0.001080902 -0.008879684 0.012984237 0.002280854 0.007556574 -0.002862903 0.003614624 0.006621657 0.004481936 -0.000155096 0.001169538 -0.006356271 -0.000657356 0.001274824 0.006447639 -0.001261565 -0.008614584 -0.001343990 -0.000090637 0.004676047 -0.002455836 0.004127027 -0.007015568 -0.002403404 0.001449654 -0.007315206 -0.001918397 0.005908063 -0.003915487 0.004413540 -0.000074743 0.004962518 0.004136101 -0.000801850 0.006657182 0.000126130 -0.000737702 -0.003801132 -0.004865438 0.003370876 0.005482579 0.001995663 0.004928348 -0.010007847 0.010622189 -0.005738277 0.004022054 0.002611633 0.004180302 -0.002729036 -0.004152583 -0.001183998 -0.008976785 0.011818044 0.003926897 0.003362460 -0.004756193 0.004487659 0.002287104 0.004873434 -0.003440904 -0.001547643 -0.005840098 -0.002762219 -0.002805164 0.005763465 -0.005631002 -0.003962954 -0.000085338 0.066192294 0.011856490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.40793430310 -1000.40797110107 -0.000036797973 -1000.40797104807 0.000000053004 -1000.40797116581 -0.000000117741 -1000.40797117600 -0.000000010192 -1000.40797117947 -0.000000003467 -1000.40797117984 -0.000000000372 -1000.40797117983 0.000000000004 -1000.40797118 8 9.951317288133e+02 -6.488312345149e+03 2.411329541237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724799 -14.030509 -13.979377 -9.992502 -9.945250 -9.924060 -9.922102 -9.921098 -9.914755 -9.913872 -9.911201 -9.907875 -9.907007 -9.904934 -9.902584 -9.902177 -9.901583 -9.901053 -9.900760 -9.896707 -9.895416 -9.890005 -9.889294 -9.889204 -0.938817 -0.855660 -0.824711 -0.778706 -0.773405 -0.716106 -0.710621 -0.697670 -0.683424 -0.668298 -0.641128 -0.634404 -0.622555 -0.617486 -0.608587 -0.563574 -0.555883 -0.540926 -0.525649 -0.524769 -0.502552 -0.490137 -0.462258 -0.450690 -0.436242 -0.433787 -0.421612 -0.419090 -0.404100 -0.403854 -0.395970 -0.385772 -0.383321 -0.380253 -0.375900 -0.369274 -0.367799 -0.366355 -0.364289 -0.361369 -0.356674 -0.349870 -0.335968 -0.335664 -0.331528 -0.329604 -0.316166 -0.313102 -0.309852 -0.309359 -0.306528 -0.306195 -0.301885 -0.293493 -0.292209 -0.288629 -0.281928 -0.231407 -0.221824 -0.219616 -0.217560 -0.203808 -0.191953 -0.150604 -0.047151 -0.040351 -0.036778 -0.032858 -0.014479 0.071486 0.074481 0.082523 0.086273 0.091019 0.097949 0.101995 0.107689 0.111969 0.114743 0.120895 0.124560 0.126677 0.130983 0.132564 0.135548 0.138907 0.143402 0.145663 0.147187 0.151563 0.153415 0.158462 0.163264 0.165513 0.168089 0.169287 0.174290 0.177108 0.179884 0.181153 0.187581 0.191736 0.193898 0.198787 0.205127 0.210236 0.213357 0.221878 0.226696 0.231571 0.235623 0.240923 0.244516 0.250351 0.256116 0.260369 0.267583 0.268721 0.275634 0.284656 0.291935 0.298397 0.302968 0.306050 0.309003 0.311694 0.314949 0.321825 0.325912 0.336052 0.339488 0.344509 0.352536 0.359254 0.360619 0.363036 0.363783 0.366085 0.370938 0.372222 0.377778 0.380796 0.382532 0.388484 0.390179 0.394034 0.399985 0.408074 0.411291 0.416387 0.422079 0.423315 0.427705 0.432112 0.440581 0.444661 0.456164 0.461817 0.463784 0.469903 0.477337 0.489255 0.495897 0.507332 0.513538 0.515068 0.528693 0.530673 0.540755 0.560609 0.563955 0.580390 0.590376 0.601827 0.614238 0.621476 0.622232 0.631704 0.645245 0.650871 0.661283 0.673357 0.688317 0.694177 0.699512 0.718257 0.724882 0.745194 0.755170 0.783735 0.787023 0.794883 0.827124 0.834840 0.850955 0.859082 0.874637 0.896320 0.910897 0.918879 0.920104 0.938069 0.941883 0.950868 0.953908 0.980212 0.989109 1.003425 1.011037 1.018190 1.020877 1.030338 1.040110 1.043261 1.060113 1.070480 1.078264 1.087544 1.107105 1.122740 1.128655 1.138735 1.147039 1.153314 1.166178 1.175864 1.191317 1.202631 1.210760 1.228755 1.240250 1.247745 1.261567 1.275887 1.297928 1.305417 1.313625 1.330092 1.342527 1.363260 1.392443 1.415348 1.453536 1.457901 1.495145 1.542335 1.610654 1.742760 22.304396 22.326554 22.494536 22.515755 22.546669 22.559751 22.565158 22.575267 22.600661 22.610703 22.641804 22.643250 22.645175 22.652055 22.677321 22.685988 22.691419 22.695441 22.710584 22.782521 22.803519 31.533329 31.586872 41.586285 29.117306 22.045100 22.050266 15.957283 15.954925 15.955027 15.954982 15.957852 15.955927 15.958808 15.955648 15.954751 15.954737 15.954383 15.955905 15.957768 15.956107 15.956016 15.954943 15.955261 15.954539 15.957361 15.956693 15.955309 2.396233 2.045830 1.741681 1.569129 1.483818 1.491689 1.475396 1.543291 1.587561 1.606039 1.586826 1.483617 1.418528 1.511178 1.546163 1.537001 1.499575 1.433873 1.461551 1.477099 1.449045 1.416670 1.129579 1.112577 1.197328 1.175961 1.339828 1.158968 1.324309 1.124387 1.189856 1.196035 1.338044 1.191370 1.274515 1.017714 1.200206 1.194708 1.251518 1.076368 1.374190 1.200579 1.259331 1.324891 1.165767 1.515475 1.238405 1.068958 1.161129 1.201795 1.403161 1.313514 1.509693 1.399392 1.378492 1.411606 1.316575 1.360863 1.155835 1.186204 1.259223 1.962493 2.193184 1.663148 1.479467 1.430766 1.540361 1.382934 2.000759 1.170809 1.388263 1.308905 1.265844 1.252203 1.536145 1.273775 1.220451 1.429948 1.327977 1.114636 1.372646 1.239530 1.146246 1.199371 1.165276 1.276577 1.179885 1.121097 1.157487 1.214341 1.207778 1.182149 1.087899 1.234162 1.027124 1.240902 1.346665 1.321837 1.161291 1.200183 1.245473 1.445755 1.509267 1.381555 1.192727 1.396262 1.187642 1.316152 1.156477 1.307193 1.231576 1.241768 1.374243 1.333876 1.365342 1.342043 1.430354 1.360836 1.387463 1.533487 1.793513 1.409441 1.722155 1.509889 1.602287 1.443243 1.426362 1.635670 1.696978 1.587481 1.653105 1.590073 1.821366 1.625402 1.817203 1.800253 1.903923 2.023726 1.713616 1.809612 1.858982 2.161447 1.767371 2.090289 1.746821 2.143998 1.847441 1.946995 1.890368 2.122733 1.956271 1.946216 1.902607 2.199790 2.209264 2.218161 2.199459 1.894156 1.718170 1.773274 2.259651 2.003942 1.951298 1.977458 2.010827 2.123569 2.406112 2.517174 2.053722 2.051899 2.033284 2.099843 1.959176 1.973089 2.177429 2.779469 2.915803 2.437256 2.401977 2.103009 2.112389 2.424375 2.225279 2.100084 2.101353 2.461088 2.428518 2.509577 2.342071 2.300887 2.379178 2.346373 2.729468 2.656273 2.589913 2.670828 2.793933 2.743883 2.962681 2.916601 2.884399 2.939271 2.952001 2.846814 2.908148 2.962895 2.947464 2.929487 2.877123 2.901830 2.971747 2.991495 2.676609 3.002643 2.696484 2.984980 2.760014 2.814098 2.696910 2.685098 2.663762 2.620690 2.777163 2.641195 2.747987 2.682441 2.586124 2.696309 2.855228 2.627306 2.643671 2.779154 2.713344 2.736905 2.700743 2.757111 2.862718 2.764680 2.953314 2.786818 2.892800 3.040974 3.071898 3.208278 3.078669 3.521109 4.167344 5.181848 57.408836 57.409689 57.403177 57.400417 57.407352 57.403517 57.403845 57.405372 57.407178 57.397841 57.398796 57.399760 57.398759 57.396553 57.388954 57.395757 57.389207 57.388999 57.394048 57.381615 57.385524 80.073066 80.071637 105.843830 9.951317288133D+02 PT26840.600S Wed May 3 15:28:04 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.96924 0.85248 1.31591 1.05940 1.02792 0.42825 0.20531 0.37316 1.15915 0.83101 0.80471 0.78801 0.95027 0.94087 1.19709 0.07522 0.05015 0.45069 1.15938 0.83091 0.83592 0.72491 0.90621 1.02613 1.09034 0.03407 0.19267 0.25828 1.17425 0.81419 0.73453 0.63508 0.79686 0.92541 0.94599 0.08087 0.13282 0.16218 1.17422 0.81409 0.72196 0.64722 0.89693 0.90859 0.88488 0.10168 0.15039 0.15255 1.17428 0.81362 0.75828 0.37757 0.85119 0.80822 0.96719 0.20797 -0.05159 -0.00493 1.17431 0.81414 0.73198 0.61621 0.90751 0.90268 0.83790 0.12385 0.18012 0.10605 1.17454 0.81403 0.78586 0.26703 0.87735 0.86646 0.74090 0.08733 0.05706 0.17209 1.17431 0.81377 0.75865 0.33748 0.76917 0.93642 0.92343 0.19341 -0.15191 -0.16800 1.17431 0.81376 0.75928 0.33253 0.76970 0.93529 0.92415 0.19801 -0.15035 -0.15272 1.17416 0.81391 0.71825 0.76176 0.87022 0.91383 0.94148 0.11016 0.16475 0.25952 1.17434 0.81399 0.75159 0.55541 0.77335 0.92633 0.93841 0.25036 0.08958 0.18892 1.17434 0.81400 0.75101 0.55271 0.77474 0.92612 0.93912 0.24677 0.06253 0.18673 1.17414 0.81425 0.72265 0.72594 0.93579 0.93631 0.88549 0.23496 0.23088 0.16529 1.17414 0.81426 0.72289 0.72077 0.93211 0.93645 0.88906 0.23786 0.22778 0.17290 1.17435 0.81387 0.75821 0.35177 0.85838 0.81682 0.93300 -0.03213 0.00805 -0.24318 1.17438 0.81409 0.75586 0.51876 0.75451 0.94616 0.92489 0.23707 0.14310 -0.03135 1.17426 0.81428 0.73690 0.66825 0.82191 0.92886 0.94608 0.10272 0.21065 0.22148 1.17423 0.81430 0.73315 0.69389 0.90535 0.85870 0.94113 0.17621 0.15122 0.22191 1.17434 0.81399 0.75307 0.52580 0.87789 0.82868 0.93372 0.12810 0.21123 0.16795 1.17434 0.81399 0.75297 0.52384 0.87884 0.82600 0.93566 0.14191 0.18699 0.17811 1.17438 0.81410 0.75597 0.50660 0.87339 0.81487 0.93633 0.10460 0.15618 0.10465 1.17438 0.81410 0.75586 0.50780 0.87146 0.81729 0.93594 0.08628 0.18030 0.09806 1.17438 0.81414 0.75493 0.51508 0.88440 0.82592 0.91661 0.17819 0.21022 -0.02603 0.51590 0.22598 0.51771 0.26765 0.52028 0.26828 0.51611 0.20353 0.52132 0.26944 0.52076 0.28258 0.51419 0.23485 0.51587 0.23255 0.52094 0.23547 0.52084 0.23535 0.51285 0.24427 0.51509 0.25368 0.51306 0.23435 0.51372 0.24099 0.51254 0.24573 0.51432 0.25593 0.52060 0.24764 0.51709 0.25506 0.51776 0.25810 0.51816 0.29232 0.51550 0.20644 0.51683 0.26525 0.51786 0.28924 0.52158 0.24484 0.52167 0.24499 0.52145 0.25163 0.52149 0.25185 0.52093 0.24956 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 O N N C C C C 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 -0.223335 -0.247172 -0.058816 -0.402176 -0.452503 0.098197 -0.394759 0.157339 0.413291 0.396037 -0.728044 -0.462274 -0.428065 -0.825696 -0.828223 0.560860 -0.237466 -0.625377 -0.670088 -0.414771 -0.412657 -0.241064 -0.241471 -0.247834 0.258120 0.214638 0.211435 0.280358 0.209247 0.196668 0.250968 0.251580 0.243582 0.243809 0.242886 0.231231 0.252592 0.245289 0.241737 0.229746 0.231760 0.227848 0.224143 0.189529 0.278063 0.217926 0.192901 0.233573 0.233344 0.226925 0.226660 0.229509 0.00000 -9.92406 -9.92210 -9.92110 -9.91475 -9.91387 -9.91120 -9.90787 -9.90701 -9.90493 -9.90258 -9.90218 -9.90158 -9.90105 -9.90076 -9.89671 -9.89542 -9.89001 -9.88929 -9.88920 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0.26758 0.26872 0.27563 0.28466 0.29194 0.29840 0.30297 0.30605 0.30900 0.31169 0.31495 0.32182 0.32591 0.33605 0.33949 0.34451 0.35254 0.35925 0.36062 0.36304 0.36378 0.36608 0.37094 0.37222 0.37778 0.38080 0.38253 0.38848 0.39018 0.39403 0.39998 0.40807 0.41129 0.41639 0.42208 0.42331 0.42771 0.43211 0.44058 0.44466 0.45616 0.46182 0.46378 0.46990 0.47734 0.48926 0.49590 0.50733 0.51354 0.51507 0.52869 0.53067 0.54075 0.56061 0.56396 0.58039 0.59038 0.60183 0.61424 0.62148 0.62223 0.63170 0.64525 0.65087 0.66128 0.67336 0.68832 0.69418 0.69951 0.71826 0.72488 0.74519 0.75517 0.78373 0.78702 0.79488 0.82712 0.83484 0.85095 0.85908 0.87464 0.89632 0.91090 0.91888 0.92010 0.93807 0.94188 0.95087 0.95391 0.98021 0.98911 1.00342 1.01104 1.01819 1.02088 1.03034 1.04011 1.04326 1.06011 1.07048 1.07826 1.08754 1.10710 1.12274 1.12866 1.13874 1.14704 1.15331 1.16618 1.17586 1.19132 1.20263 1.21076 1.22876 1.24025 1.24775 1.26157 1.27589 1.29793 1.30542 1.31363 1.33009 1.34253 1.36326 1.39244 1.41535 1.45354 1.45790 1.49515 1.54233 1.61065 1.74276 22.30440 22.32655 22.49454 22.51576 22.54667 22.55975 22.56516 22.57527 22.60066 22.61070 22.64180 22.64325 22.64517 22.65205 22.67732 22.68599 22.69142 22.69544 22.71058 22.78252 22.80352 31.53333 31.58687 41.58628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72480 -14.03051 -13.97938 -9.99250 -9.94525 -9.92406 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85922 0.96632 0.87435 1.26559 1.03340 1.08496 0.42947 0.23912 0.40238 1.15918 0.83097 0.80975 0.79242 0.99023 0.96331 1.12674 0.16664 0.06191 0.34368 1.15940 0.83095 0.83230 0.73163 1.01578 0.90817 1.08373 0.18496 0.08835 0.26039 1.17433 0.81414 0.73365 0.65477 0.78137 0.95069 0.89594 0.05197 0.17254 0.13516 1.17428 0.81415 0.72303 0.64337 0.86925 0.90602 0.88987 0.06976 0.18138 0.16481 1.17436 0.81380 0.75114 0.44716 0.84125 0.80583 0.92497 0.19064 -0.06053 0.00285 1.17437 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0.87965 0.87945 0.19921 0.17212 0.17501 1.17440 0.81403 0.75230 0.55264 0.84241 0.93146 0.83639 0.14662 0.20288 0.17044 1.17439 0.81403 0.75193 0.56656 0.84721 0.92739 0.83853 0.15722 0.14282 0.16816 1.17442 0.81415 0.75513 0.52211 0.84290 0.92500 0.83566 0.16040 0.04103 0.16134 1.17442 0.81414 0.75548 0.52359 0.83577 0.93530 0.83125 0.10028 0.12686 0.12503 1.17442 0.81417 0.75469 0.53495 0.84890 0.91020 0.84339 0.18920 -0.01660 0.19473 0.50717 0.21879 0.51581 0.27822 0.51446 0.28677 0.51257 0.23358 0.51609 0.28092 0.51061 0.30044 0.51312 0.24906 0.50669 0.24777 0.51623 0.24693 0.51626 0.24926 0.50562 0.22684 0.51156 0.26771 0.50976 0.24949 0.51057 0.22850 0.51102 0.26194 0.50873 0.24662 0.51584 0.25700 0.51334 0.26480 0.51399 0.26715 0.50861 0.30675 0.50956 0.19597 0.51337 0.27333 0.50886 0.31050 0.51577 0.24637 0.51157 0.21498 0.51640 0.25852 0.51608 0.25906 0.51609 0.25753 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 O N N C C C C 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 -0.287307 -0.244824 -0.095659 -0.364568 -0.435919 0.108520 -0.356676 0.170686 0.390326 0.365607 -0.672002 -0.439046 -0.416568 -0.820838 -0.836765 0.475876 -0.234222 -0.605568 -0.656404 -0.423579 -0.388221 -0.232129 -0.222117 -0.248049 0.274034 0.205970 0.198770 0.253854 0.202989 0.188947 0.237816 0.245548 0.236832 0.234486 0.267543 0.220725 0.240748 0.260931 0.227040 0.244646 0.227159 0.221863 0.218866 0.184642 0.294473 0.213298 0.180635 0.237859 0.273451 0.225077 0.224860 0.226384 0.00000 3.48106296e-01 1.13721593e+00 -2.35716310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8848 2.8905 -0.5991 3.0817 -139.2837 -138.6567 -139.3904 -2.5732 5.7016 4.1192 -0.1734 0.4535 -0.2801 -2.5732 5.7016 4.1192 -20.6310 50.0800 -9.5468 -25.6384 -12.6719 -29.7890 -25.3450 28.9347 -13.1592 1.4596 -6502.0255 -4071.6823 -1452.3031 515.4140 -285.8681 549.4142 73.8356 -428.8384 18.4364 -1770.5358 -1282.7474 -943.2781 40.2703 -98.6377 201.1484 0 -1000.4079712 9.159E-9 6.95E-6 -0.1289346,0.3371835,-0.2082488,-1.9131193,4.2389919,3.0624879 C01 [X(C21H28N2O1)] 0.3481063 1.1372159 -0.2357163 @ -0.000009065 0.000016257 -0.000002182 -0.000018492 0.000013693 0.000003734 -0.000002679 0.000001138 0.000001057 0.000013843 -0.000013515 -0.000002716 0.000003791 0.000008514 0.000003877 0.000014841 -0.000002741 0.000002267 -0.000002381 -0.000005757 -0.000000798 0.000006475 -0.000019985 -0.000006830 0.000002754 0.000006750 -0.000007146 0.000003717 -0.000002893 0.000002050 0.000009163 0.000019780 0.000012541 -0.000012845 -0.000010939 0.000000124 -0.000001259 0.000004917 -0.000007855 0.000018062 -0.000003302 -0.000006103 0.000023576 0.000020601 -0.000018051 -0.000007007 0.000002022 -0.000012090 -0.000001705 0.000000306 0.000001056 -0.000001628 -0.000001084 0.000006615 -0.000003868 0.000003797 0.000002143 0.000003886 -0.000002474 -0.000001622 -0.000003280 -0.000008174 -0.000000088 -0.000001394 -0.000004329 -0.000008753 0.000005348 0.000002767 0.000000252 0.000000710 0.000001767 -0.000000183 -0.000000201 -0.000003616 0.000002258 -0.000001282 -0.000001247 0.000004791 0.000000425 0.000002150 -0.000001882 0.000000953 -0.000004832 0.000000927 0.000001019 -0.000000623 0.000003920 -0.000000381 0.000003926 0.000009196 0.000000158 -0.000003320 -0.000001944 0.000001576 0.000000604 0.000003676 0.000002584 -0.000000756 -0.000004148 0.000003520 0.000001478 -0.000005040 -0.000015199 0.000004522 -0.000001918 0.000009546 0.000000219 -0.000004956 -0.000008229 -0.000010994 0.000011831 -0.000020050 -0.000002390 0.000000368 -0.000011087 0.000000787 -0.000000850 -0.000010197 -0.000004002 -0.000000205 0.000002448 -0.000000424 -0.000007654 -0.000000979 -0.000002483 0.000007873 0.000000567 -0.000001039 0.000005783 -0.000000107 -0.000001227 0.000007202 0.000002010 0.000004521 0.000003072 -0.000000222 -0.000000743 0.000004291 0.000001696 -0.000001819 0.000007352 -0.000000984 -0.000002364 -0.000003232 0.000000034 0.000002646 0.000001471 0.000001205 -0.000001128 -0.000003483 -0.000001504 -0.000001986 0.000002175 0.000002117 -0.000002980 -0.000002175 296.2374999999998 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000028889 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17730.inp" -scrdir="/scratch/" chk=000028889-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 000028889 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 16 14 14 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000060 0.119863 0.024036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.783523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2081.4431044424 296 688 296 88 88 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 52 52 52 1.00e+00 60 F C21H28N2O 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 0 296.2374999999998 AuxInfo=1/0/N:14,15,18,19,24,22,23,17,5,12,13,20,21,7,4,11,9,10,16,8,6,3,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNCCC3CC3C3C3CC3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s3s5;s1s2;s6;s6;s8;s9;s10;s9;s10;s11;s12s13;s3;s3;s16;s16;s20;s21;s22s23;s4;s4;s5;s5;s7;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807000 0.1701274 0.1279622 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= 20100 NPrTT= 101164 LenC2= 17611 LenP2D= 54309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.70D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.939444233882 -999.916984564628 0.022459669254 -1000.18592894585 -0.268944381219 -999.424814756594 0.761114189253 -1000.35035055673 -0.925535800134 -1000.39964035725 -0.049289800526 -1000.40732044940 -0.007680092143 -1000.40765390977 -0.000333460370 -1000.40773112276 -0.000077212988 -1000.40773930304 -0.000008180285 -1000.40796547172 -0.000226168679 -1000.40797320728 -0.000007735555 -1000.40796967562 0.000003531659 -1000.40797368897 -0.000004013350 -1000.40797384965 -0.000000160680 -1000.40797385155 -0.000000001903 -1000.40797385184 -0.000000000291 -1000.40797385188 -0.000000000036 -1000.40797385194 -0.000000000063 -1000.40797385 19 9.951317000909e+02 -6.488312646604e+03 2.411329868219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.17D+02 5.86D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 9.13D+01 1.82D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.83D-01 3.62D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.73D-05 5.30D-04. 82 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 7.90D-09 7.45D-06. 3 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.44D-12 6.77D-08. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 8.64D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 711 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.227 17.787 261.643 29.114 -12.061 198.946 395.121 62.273 485.722 84.724 -22.083 379.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9849.900S Wed May 3 16:09:27 2017 -18.72480 -14.03051 -13.97937 -9.99250 -9.94525 -9.92406 -9.92210 -9.92109 -9.91475 -9.91387 -9.91120 -9.90787 -9.90700 -9.90493 -9.90259 -9.90217 -9.90158 -9.90105 -9.90077 -9.89670 -9.89542 -9.89000 -9.88928 -9.88920 -0.93882 -0.85566 -0.82471 -0.77871 -0.77341 -0.71610 -0.71062 -0.69767 -0.68342 -0.66830 -0.64112 -0.63440 -0.62255 -0.61748 -0.60859 -0.56357 -0.55588 -0.54093 -0.52565 -0.52477 -0.50255 -0.49014 -0.46226 -0.45069 -0.43624 -0.43379 -0.42161 -0.41909 -0.40410 -0.40385 -0.39597 -0.38577 -0.38332 -0.38025 -0.37590 -0.36927 -0.36780 -0.36635 -0.36428 -0.36136 -0.35667 -0.34987 -0.33597 -0.33566 -0.33152 -0.32960 -0.31616 -0.31310 -0.30985 -0.30936 -0.30653 -0.30619 -0.30188 -0.29349 -0.29221 -0.28863 -0.28193 -0.23141 -0.22183 -0.21961 -0.21756 -0.20381 -0.19195 -0.15060 -0.04715 -0.04035 -0.03678 -0.03286 -0.01447 0.07149 0.07449 0.08253 0.08628 0.09103 0.09795 0.10199 0.10769 0.11197 0.11474 0.12091 0.12456 0.12667 0.13098 0.13256 0.13554 0.13891 0.14340 0.14566 0.14719 0.15156 0.15342 0.15845 0.16327 0.16551 0.16809 0.16929 0.17429 0.17710 0.17988 0.18115 0.18759 0.19174 0.19390 0.19879 0.20513 0.21025 0.21337 0.22189 0.22668 0.23157 0.23563 0.24092 0.24452 0.25037 0.25613 0.26038 0.26760 0.26874 0.27565 0.28466 0.29193 0.29841 0.30296 0.30607 0.30902 0.31170 0.31496 0.32182 0.32590 0.33605 0.33948 0.34450 0.35254 0.35927 0.36062 0.36304 0.36379 0.36608 0.37094 0.37221 0.37777 0.38079 0.38254 0.38848 0.39018 0.39405 0.39997 0.40805 0.41130 0.41638 0.42207 0.42331 0.42768 0.43211 0.44058 0.44466 0.45615 0.46180 0.46377 0.46988 0.47733 0.48926 0.49591 0.50735 0.51355 0.51506 0.52870 0.53067 0.54076 0.56061 0.56396 0.58040 0.59037 0.60183 0.61425 0.62148 0.62221 0.63168 0.64523 0.65089 0.66124 0.67335 0.68831 0.69419 0.69953 0.71825 0.72490 0.74519 0.75516 0.78375 0.78707 0.79488 0.82713 0.83486 0.85099 0.85908 0.87464 0.89632 0.91091 0.91888 0.92012 0.93807 0.94189 0.95088 0.95392 0.98020 0.98912 1.00344 1.01104 1.01821 1.02088 1.03035 1.04013 1.04327 1.06014 1.07047 1.07827 1.08755 1.10710 1.12274 1.12867 1.13874 1.14705 1.15332 1.16620 1.17587 1.19130 1.20262 1.21078 1.22875 1.24024 1.24773 1.26157 1.27589 1.29793 1.30541 1.31362 1.33011 1.34253 1.36324 1.39245 1.41533 1.45355 1.45791 1.49515 1.54235 1.61067 1.74275 22.30440 22.32655 22.49454 22.51576 22.54667 22.55975 22.56516 22.57527 22.60067 22.61071 22.64180 22.64325 22.64518 22.65206 22.67732 22.68599 22.69143 22.69545 22.71058 22.78252 22.80352 31.53333 31.58687 41.58628 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 O N N C C C C 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 -0.287304 -0.244604 -0.095709 -0.364596 -0.435840 0.108061 -0.356513 0.170757 0.390392 0.365710 -0.672122 -0.439120 -0.416555 -0.820728 -0.836642 0.476055 -0.234206 -0.605628 -0.656332 -0.423712 -0.388399 -0.232119 -0.222068 -0.248072 0.274025 0.205995 0.198755 0.253800 0.202956 0.188895 0.237838 0.245554 0.236832 0.234478 0.267534 0.220701 0.240740 0.260902 0.227004 0.244608 0.227146 0.221889 0.218861 0.184662 0.294461 0.213287 0.180598 0.237900 0.273545 0.225075 0.224854 0.226395 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 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.287304 -0.244604 -0.095709 0.115424 0.016715 0.108061 0.035338 0.170757 0.390392 0.365710 -0.188729 -0.202288 -0.182077 -0.091752 -0.104128 0.476055 -0.007060 0.019785 0.032013 -0.185812 -0.114854 -0.007043 0.002786 -0.021677 0.00000 1.68641853e-01 1.14636867e+00 3.56949907e-01 2.50226645e+02 1.77868707e+01 2.61643473e+02 2.91136368e+01 -1.20613846e+01 1.98945946e+02 -9.5327 -0.0003 0.0002 0.0005 0.8712 10.8737 18.4366 29.3492 35.6819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1333 29.2141 35.5043 41.0470 42.6703 61.7614 67.8760 75.2915 84.9737 104.7470 110.2198 112.9854 134.0693 154.2113 197.7153 214.0235 229.5824 237.3272 249.6998 252.7527 282.7077 297.7264 308.3137 321.6252 343.7815 359.6490 380.0163 401.7913 404.9101 417.0613 448.6903 468.7607 484.2464 519.4539 521.4438 538.2191 555.6920 562.9367 583.8130 616.3709 653.9126 702.9566 719.2720 738.1356 745.7608 755.0119 778.6505 782.2252 800.3623 827.6055 857.1751 872.5268 899.1169 914.4054 918.7041 927.5841 940.2646 970.2852 979.2724 979.8077 987.3538 989.4056 995.9996 1027.2931 1031.9111 1037.9484 1043.0008 1047.5329 1048.2444 1058.7130 1079.2318 1085.6352 1085.7589 1100.0457 1102.6266 1142.1270 1148.8350 1170.5020 1174.3802 1178.0386 1189.9157 1203.5535 1222.5728 1242.7755 1256.5295 1261.4909 1270.6691 1274.6910 1282.5054 1300.5151 1315.5045 1334.0205 1351.5010 1360.3651 1365.7417 1377.2143 1383.6363 1404.4999 1405.9218 1421.8165 1438.3420 1442.0084 1443.1482 1451.8273 1452.5085 1455.9778 1461.5442 1464.9971 1468.2240 1469.9859 1474.1463 1478.5165 1482.2486 1482.5581 1484.4858 1487.5830 1503.9968 1564.9406 1592.2810 1595.0607 1600.8055 1611.8771 2817.7874 2841.5764 2858.4394 2978.6822 2984.5270 2990.7884 2995.9503 3013.4780 3016.0957 3016.5972 3028.5896 3059.3389 3061.5911 3063.5147 3073.5643 3085.2194 3088.5211 3089.4229 3090.1730 3101.6991 3117.2443 3120.2595 3125.1299 3129.4038 3137.2281 3147.3884 3155.7333 3162.1131 4.6336 4.1809 4.0915 3.0124 4.1895 1.6205 2.0281 3.0302 2.9144 1.7845 3.1298 2.0224 5.2118 2.9590 3.3455 2.0790 2.6452 1.6673 1.9835 2.1463 1.8552 2.6926 2.0721 2.7116 2.0810 2.6901 3.9578 3.6544 2.9771 2.1793 2.8438 3.0867 3.9954 4.0071 3.7369 3.6267 4.5125 4.8533 3.6763 6.1480 4.2233 2.5539 2.2952 1.7054 2.9770 3.7775 2.7585 1.3430 2.0258 3.9276 1.2459 1.9678 1.3101 1.6909 2.4212 2.9417 1.8450 2.1918 1.3467 1.3862 1.6064 5.4330 1.3486 2.3070 2.7923 1.7577 1.5401 1.6027 1.7098 2.2446 1.7515 1.7663 1.8019 1.6102 1.6538 1.4760 1.4543 1.1630 1.3804 1.1654 1.1490 2.6169 1.8494 2.2132 1.6262 2.1930 2.1214 1.8332 1.7136 1.5786 1.2353 1.2848 1.7638 5.3029 1.4544 2.4429 4.4098 1.2438 1.2368 1.1452 2.2192 2.2155 1.1391 1.1761 1.6276 1.1727 1.0555 1.0826 1.0635 1.0571 1.0903 1.0670 1.4162 1.8002 1.3063 1.0581 1.0544 6.5842 5.9463 7.5892 5.6775 6.0423 1.0704 1.0572 1.0567 1.0424 1.0371 1.0870 1.0622 1.0713 1.0598 1.0613 1.0737 1.0968 1.0913 1.0967 1.1009 1.1017 1.1009 1.1037 1.0998 1.0990 1.0856 1.0858 1.0872 1.0920 1.0923 1.0961 1.0993 1.1015 0.0008 0.0021 0.0030 0.0030 0.0045 0.0036 0.0055 0.0101 0.0124 0.0115 0.0224 0.0152 0.0552 0.0415 0.0771 0.0561 0.0821 0.0553 0.0729 0.0808 0.0874 0.1406 0.1160 0.1653 0.1449 0.2050 0.3367 0.3476 0.2876 0.2233 0.3373 0.3996 0.5520 0.6371 0.5986 0.6190 0.8210 0.9062 0.7383 1.3762 1.0640 0.7435 0.6996 0.5475 0.9755 1.2687 0.9854 0.4842 0.7646 1.5850 0.5394 0.8826 0.6240 0.8330 1.2040 1.4913 0.9610 1.2157 0.7609 0.7841 0.9227 3.1336 0.7882 1.4345 1.7519 1.1157 0.9871 1.0362 1.1069 1.4823 1.2019 1.2265 1.2515 1.1480 1.1846 1.1344 1.1309 0.9388 1.1217 0.9529 0.9586 2.2334 1.6286 2.0140 1.5128 2.0562 2.0181 1.7550 1.6606 1.5731 1.2596 1.3472 1.8982 5.7820 1.5984 2.7300 4.9741 1.4455 1.4404 1.3640 2.7050 2.7143 1.3978 1.4606 2.0232 1.4647 1.3284 1.3690 1.3508 1.3458 1.3959 1.3742 1.8332 2.3313 1.6961 1.3795 1.4052 9.5005 8.8825 11.3762 8.5721 9.2495 5.0072 5.0296 5.0868 5.4493 5.4429 5.7286 5.6170 5.7318 5.6800 5.6901 5.8025 6.0481 6.0269 6.0643 6.1273 6.1785 6.1873 6.2065 6.1880 6.2295 6.2155 6.2287 6.2561 6.3006 6.3343 6.3971 6.4501 6.4894 0.1601 0.4417 0.6393 0.2309 0.5942 0.4865 0.8528 0.3992 0.7139 0.2954 1.3325 1.1263 4.2704 0.0981 1.3612 0.8651 0.1186 0.1472 1.9143 4.6541 1.9813 1.8960 7.9642 10.7936 7.6485 4.5614 3.8944 2.5830 0.4251 1.7239 10.9730 5.9167 1.2085 3.7975 3.0220 4.1530 6.2550 5.7350 15.6012 0.6353 1.5151 22.9622 37.2009 35.6015 10.9023 2.9531 19.3401 34.3477 6.4622 5.2018 0.6582 2.0951 0.1135 2.8139 3.0636 9.5855 5.3834 20.4061 0.0223 0.4317 4.6906 0.0164 0.7596 11.7788 4.5529 1.0786 23.4678 0.2107 11.5132 11.8228 4.4910 12.1260 9.9158 26.0176 12.9138 13.0943 29.2523 3.8105 16.0493 2.0905 2.2259 1.0190 6.1220 27.9423 0.4514 17.3106 4.5834 3.8405 23.8053 73.5382 9.1168 3.4901 47.3849 1.9497 20.9159 37.7681 29.0651 30.2305 1.7447 2.3933 8.4178 23.5931 0.5656 11.1401 0.9086 13.7174 8.2941 26.8043 11.3155 5.6808 19.5427 9.8333 5.0267 35.9727 44.6309 3.0030 15.3084 249.7654 1.3570 5.0302 8.5204 13.8277 75.9391 87.2262 286.4139 26.9785 16.8645 29.4472 33.2497 39.3729 22.8272 13.1584 26.3798 7.6255 24.5382 10.7829 35.0594 13.5594 4.6779 22.4228 24.0891 9.7609 5.5406 0.3486 1.9033 23.1532 23.1463 22.1967 34.2917 26.1120 8 7 7 6 6 6 6 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 0.05 0.03 0.04 0.02 0.04 0.02 0.05 -0.03 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.07 0.00 0.02 -0.03 0.00 0.04 0.04 0.04 -0.03 0.11 0.01 -0.02 0.04 -0.02 0.05 0.04 0.06 -0.06 0.14 -0.01 -0.06 0.07 -0.04 -0.01 0.14 0.04 -0.01 -0.01 -0.03 0.01 -0.04 0.01 -0.07 0.12 -0.03 0.05 -0.05 0.01 0.07 -0.03 0.02 -0.02 -0.10 0.13 0.01 -0.07 -0.14 -0.05 -0.17 0.10 -0.03 -0.14 -0.18 -0.06 -0.19 -0.06 0.03 0.03 0.03 0.00 0.04 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.00 -0.03 -0.01 0.02 -0.05 -0.01 0.07 0.04 0.14 0.05 0.12 0.03 -0.07 0.18 0.00 -0.07 0.06 -0.06 0.00 0.13 0.06 0.00 0.16 0.03 0.00 0.13 0.05 -0.03 0.05 -0.02 0.05 -0.04 -0.10 -0.03 -0.09 0.02 -0.10 0.15 -0.05 0.07 -0.05 0.02 0.03 -0.05 0.00 0.05 -0.07 0.01 0.07 -0.01 0.02 0.09 -0.03 0.03 0.07 -0.06 0.02 -0.01 -0.08 0.25 0.03 -0.02 -0.23 -0.08 -0.21 0.19 -0.03 -0.16 -0.30 -0.09 -0.25 -0.09 -0.04 0.09 -0.07 0.00 0.05 -0.02 0.09 -0.10 -0.01 0.01 0.04 0.01 -0.02 0.02 0.03 0.02 0.03 -0.01 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