Gaussian 09 GINC-KIMIK2123 CBGUSER 000049821 EM64L-G09RevD.01 15-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 246.19869999999986 0 1 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30195.inp" -scrdir="/scratch/" chk=000049821.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 000049821 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 16 14 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 15 16 17 5 6 8 5 7 9 20 10 14 11 14 12 21 22 13 23 24 12 25 26 13 27 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 19 40 41 42 43 1.2489 1.4627 1.4626 1.4554 1.3865 1.4092 1.4972 1.3865 1.4093 1.4972 1.4537 1.4974 1.3866 1.4972 1.3865 1.5358 1.0931 1.0946 1.5358 1.0948 1.0936 1.5355 1.0948 1.0935 1.5357 1.0935 1.0948 1.0945 1.0991 1.0992 1.0944 1.0833 1.5216 1.0975 1.0944 1.5215 1.0938 1.0973 1.5371 1.0969 1.096 1.5257 1.0946 1.0963 1.0964 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 5 5 6 5 5 7 3 3 4 3 3 10 4 4 11 3 3 3 12 12 21 4 4 4 13 13 23 6 6 6 12 12 25 7 7 7 13 13 27 8 8 8 10 10 29 9 9 9 11 11 31 6 6 7 2 2 2 18 18 34 2 2 2 19 19 36 2 2 2 20 20 38 15 15 15 19 19 40 16 16 16 18 18 42 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 17 17 6 8 8 7 9 9 4 20 20 10 14 14 11 14 14 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 7 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 19 40 41 40 41 41 18 42 43 42 43 43 5 17 17 105.0441 112.4434 112.4462 121.6776 127.6131 110.6582 121.6786 127.6207 110.6495 116.6342 121.6838 121.6795 110.6449 121.6815 127.6204 110.6518 121.6816 127.6144 101.251 112.9067 110.161 110.8706 111.0051 110.3571 101.2547 110.1354 112.8683 111.1278 111.0694 110.1245 101.2479 110.0945 112.5306 111.1897 111.3947 110.1223 101.2511 112.5397 110.0978 111.3914 111.1823 110.1181 106.7766 112.4158 109.0487 112.4248 109.041 107.0735 106.7638 109.0463 112.4243 109.0395 112.4298 107.0763 116.6272 121.68 121.692 102.9637 111.7509 112.1625 109.6887 111.6244 108.5858 102.9284 113.5828 111.7185 110.3796 109.3477 108.7325 110.37 111.7199 110.2708 109.083 106.8835 108.3698 105.1722 111.5026 110.8211 111.735 109.7662 107.8604 105.1474 110.832 111.5432 109.7182 111.7422 107.8726 120.5577 119.7469 119.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 4 4 3 3 3 14 14 14 3 3 10 10 4 4 4 14 14 14 4 4 11 11 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 2 2 38 38 39 39 15 15 15 40 40 40 41 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 20 20 20 20 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 18 34 35 18 34 35 19 36 37 19 36 37 20 38 39 20 38 39 4 20 4 20 10 14 10 14 12 21 22 12 21 22 3 20 3 20 11 14 11 14 13 23 24 13 23 24 1 17 1 17 12 25 26 12 25 26 7 33 7 33 13 27 28 13 27 28 6 33 6 33 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 19 40 41 19 40 41 19 40 41 18 42 43 18 42 43 18 42 43 1 5 1 5 1 5 16 42 43 16 42 43 16 42 43 42.1284 -75.5214 162.267 164.7295 47.0796 -75.1319 -42.2669 -161.6116 74.9478 -164.8661 75.7892 -47.6514 179.9966 -58.4492 62.1317 -61.677 59.8773 -179.5419 -1.1144 178.3205 -178.2624 1.1726 -177.5416 -0.0037 0.0442 177.5821 -164.3585 -45.7778 78.1016 18.2353 136.816 -99.3047 1.1237 -178.3113 178.2692 -1.1658 177.5486 -0.0154 -0.0355 -177.5995 164.3442 -77.9842 45.5447 -18.2516 99.42 -137.0511 90.0211 -89.9974 -90.5724 89.4091 -18.3057 99.4162 -137.3292 164.3397 -77.9384 45.3161 1.1124 -178.5697 178.2032 -1.4789 18.3063 137.332 -99.4101 -164.3108 -45.2851 77.9728 -1.1032 178.5789 -178.2252 1.4569 -29.4534 -153.1883 88.2295 -149.4914 86.7738 -31.8084 87.4706 -36.2642 -154.8465 29.4654 -88.2076 153.203 -87.4826 154.8444 36.255 149.5506 31.8776 -86.7118 29.4765 153.2058 -88.2115 -87.4468 36.2825 154.8652 149.3121 -86.9587 31.624 -29.4842 88.1932 -153.2184 -149.3307 -31.6532 86.9351 87.4414 -154.8811 -36.2928 -24.8735 -146.1536 93.6814 94.2207 -27.0594 -147.2243 -145.3819 93.338 -26.8269 25.229 -93.2602 146.5248 146.7738 28.2846 -91.9303 -93.6525 147.8583 27.6433 -29.8773 150.1411 -152.9813 27.037 90.0506 -89.9311 -0.2173 119.0185 -121.3829 120.9107 -119.8535 -0.2549 -119.4787 -0.243 119.3557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12417 LenP2D= 39661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00387 0.00455 0.00503 0.00529 0.00894 0.00961 0.01052 0.01124 0.01261 0.01450 0.01568 0.01729 0.01761 0.02026 0.02192 0.02299 0.02599 0.03094 0.03212 0.03319 0.03385 0.03435 0.03446 0.04573 0.04713 0.04791 0.04934 0.05085 0.05116 0.05193 0.05280 0.05576 0.05691 0.05948 0.06019 0.06034 0.06122 0.06159 0.06212 0.06469 0.06951 0.07020 0.07132 0.07210 0.07328 0.07344 0.08028 0.08190 0.08213 0.08271 0.08332 0.08368 0.09162 0.09235 0.09423 0.09673 0.10281 0.10954 0.11002 0.11458 0.12717 0.15097 0.16030 0.20324 0.20718 0.21544 0.22072 0.22920 0.23344 0.23883 0.24122 0.24666 0.24935 0.25130 0.26447 0.27734 0.27846 0.27947 0.28203 0.28347 0.28439 0.29536 0.30643 0.30940 0.31216 0.32158 0.32425 0.33062 0.33634 0.33778 0.33792 0.33880 0.34037 0.34081 0.34104 0.34184 0.34256 0.34265 0.34286 0.34296 0.34300 0.34313 0.34330 0.34340 0.34413 0.34419 0.34441 0.34521 0.34674 0.35204 0.35645 0.35748 0.37027 0.37143 0.39911 0.42143 0.43721 0.44449 0.47489 0.49545 0.60324 0.82814 RFO step: Lambda=-4.56715604D-08. 1 2 0.00068515 0.00000034 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.39029 2.81129 2.81360 2.76679 2.70211 2.68609 2.89516 2.70337 2.68334 2.88754 2.85046 2.87755 2.66310 2.87739 2.66330 2.94513 2.08715 2.09650 2.94639 2.09739 2.07762 2.94000 2.09678 2.08790 2.94361 2.08862 2.09687 2.08617 2.08990 2.09022 2.08600 2.07258 2.92983 2.12057 2.08834 2.92922 2.07745 2.12152 2.91558 2.12588 2.09122 2.96331 2.08649 2.08468 2.08441 2.08652 1.83010 1.98344 2.02987 2.10669 2.27333 1.90290 2.11072 2.25638 1.91512 2.04889 2.16182 2.07236 1.93830 2.11720 2.22761 1.93477 2.11376 2.23437 1.81202 1.97874 1.93216 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2.39025 2.81113 2.81348 2.76675 2.70196 2.68613 2.89516 2.70323 2.68327 2.88752 2.85039 2.87753 2.66310 2.87737 2.66335 2.94511 2.08716 2.09647 2.94636 2.09739 2.07763 2.93998 2.09679 2.08791 2.94365 2.08864 2.09686 2.08616 2.08989 2.09020 2.08599 2.07256 2.92984 2.12061 2.08834 2.92925 2.07743 2.12153 2.91568 2.12582 2.09126 2.96328 2.08647 2.08467 2.08440 2.08652 1.83016 1.98346 2.02990 2.10671 2.27324 1.90297 2.11072 2.25628 1.91521 2.04894 2.16185 2.07229 1.93825 2.11715 2.22770 1.93472 2.11378 2.23441 1.81203 1.97880 1.93207 1.95057 1.92695 1.86460 1.80820 1.91823 1.96388 1.94094 1.97717 1.85688 1.79639 1.92592 1.97272 1.93362 1.96914 1.86707 1.79974 1.97299 1.92039 1.97114 1.93448 1.86603 1.83026 1.96433 1.90664 1.97283 1.90752 1.88120 1.83808 1.90436 1.96508 1.90798 1.96872 1.87870 2.06743 2.10676 2.10887 1.80723 1.94844 1.93189 1.91903 1.97469 1.88323 1.80629 1.92115 1.93316 1.98908 1.92388 1.88983 1.99482 1.94986 1.90190 1.87301 1.88646 1.85144 1.82630 1.94305 1.92488 1.96387 1.92448 1.88163 1.83125 1.92473 1.94219 1.92464 1.96117 1.88035 2.11574 2.09760 2.06889 0.73657 -1.32714 2.85786 2.97186 0.90815 -1.19003 -0.73010 -2.86235 1.33143 -2.93695 1.21398 -0.87542 2.90834 -1.24389 0.79613 -1.24695 0.88400 2.92403 -0.03809 3.08760 3.07564 -0.08185 -3.13806 -0.00930 0.02602 -3.12840 -2.83198 -0.71169 1.38339 0.28428 2.40457 -1.78353 0.05979 -3.06674 -3.13462 0.02202 3.08331 -0.03490 -0.01484 -3.13306 2.91393 -1.29385 0.77199 -0.27579 1.79961 -2.41773 2.64442 -0.54397 -0.51327 2.58153 -0.32450 1.73954 -2.45388 2.83093 -1.38821 0.70155 0.03563 -3.12297 -3.12108 0.00350 0.29867 2.43280 -1.76563 -2.86833 -0.73421 1.35055 -0.01372 -3.13828 -3.12758 0.03105 -0.47472 -2.62616 1.56814 -2.61377 1.51798 -0.57091 1.59661 -0.55482 -2.64371 0.45038 -1.59605 2.60245 -1.60931 2.62745 0.54276 2.58350 0.53707 -1.54761 0.48460 2.63056 -1.55765 -1.57402 0.57193 2.66690 2.61640 -1.52083 0.57414 -0.45624 1.58773 -2.60599 -2.59161 -0.54764 1.54183 1.59819 -2.64103 -0.55156 -0.44297 -2.56880 1.62644 1.64103 -0.48480 -2.57274 -2.53527 1.62208 -0.46586 0.42852 -1.64380 2.55371 2.51478 0.44246 -1.64322 -1.63945 2.57141 0.48574 0.33954 -2.75577 -1.83292 1.35496 2.46027 -0.63503 0.00843 2.08082 -2.10431 2.12055 -2.09026 0.00780 -2.06125 0.01113 2.10919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.002967 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.383197e-08 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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 15 16 17 5 6 8 5 7 9 20 10 14 11 14 12 21 22 13 23 24 12 25 26 13 27 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 19 40 41 42 43 1.2649 1.4877 1.4889 1.4641 1.4299 1.4214 1.5321 1.4306 1.42 1.528 1.5084 1.5227 1.4093 1.5227 1.4094 1.5585 1.1045 1.1094 1.5592 1.1099 1.0994 1.5558 1.1096 1.1049 1.5577 1.1053 1.1096 1.104 1.1059 1.1061 1.1039 1.0968 1.5504 1.1222 1.1051 1.5501 1.0993 1.1227 1.5429 1.125 1.1066 1.5681 1.1041 1.1032 1.103 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 5 5 6 5 5 7 3 3 4 3 3 10 4 4 11 3 3 3 12 12 21 4 4 4 13 13 23 6 6 6 12 12 25 7 7 7 13 13 27 8 8 8 10 10 29 9 9 9 11 11 31 6 6 7 2 2 2 18 18 34 2 2 2 19 19 36 2 2 2 20 20 38 15 15 15 19 19 40 16 16 16 18 18 42 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 17 17 6 8 8 7 9 9 4 20 20 10 14 14 11 14 14 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 7 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 19 40 41 40 41 41 18 42 43 42 43 43 5 17 17 104.8572 113.6428 116.303 120.7047 130.2519 109.0279 120.9352 129.2811 109.7283 117.3928 123.8634 118.7377 111.0565 121.3065 127.6324 110.8544 121.1097 128.0202 103.8213 113.3734 110.7047 111.7662 110.398 106.8333 103.6089 109.9172 112.5187 111.2137 113.277 106.379 102.9245 110.3489 113.0264 110.7878 112.8242 106.9761 103.1174 113.046 110.0275 112.9417 110.8326 106.917 104.8619 112.5439 109.2464 113.0347 109.2969 107.7853 105.3144 109.1105 112.5917 109.3194 112.799 107.6412 118.4571 120.7055 120.8302 103.5463 111.6378 110.6869 109.9515 113.14 107.9057 103.4884 110.0777 110.7633 113.9656 110.2315 108.278 114.2967 111.7182 108.974 107.307 108.0916 106.0785 104.6396 111.3258 110.285 112.5217 110.2707 107.8078 104.9243 110.2778 111.2816 110.273 112.3646 107.7362 121.221 120.1743 118.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 3 3 4 4 3 3 3 14 14 14 3 3 10 10 4 4 4 14 14 14 4 4 11 11 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 2 2 38 38 39 39 15 15 15 40 40 40 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 20 20 20 20 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 19 19 19 19 19 19 19 19 18 34 35 18 34 35 19 36 37 19 36 37 20 38 39 20 38 39 4 20 4 20 10 14 10 14 12 21 22 12 21 22 3 20 3 20 11 14 11 14 13 23 24 13 23 24 1 17 1 17 12 25 26 12 25 26 7 33 7 33 13 27 28 13 27 28 6 33 6 33 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 19 40 41 19 40 41 19 40 41 18 42 43 18 42 43 18 42 43 1 5 1 5 1 5 16 42 43 16 42 43 16 42 42.2036 -76.0369 163.7414 170.2707 52.0303 -68.1915 -41.8424 -164.0107 76.274 -168.2802 69.5514 -50.1638 166.6434 -71.2726 45.612 -71.444 50.64 167.5246 -2.174 176.9128 176.2281 -4.6852 -179.8192 -0.543 1.4708 -179.253 -162.2355 -40.746 79.2944 16.3112 137.8007 -102.159 3.4267 -175.7085 -179.5726 1.2923 176.6605 -2.0085 -0.8736 -179.5426 166.9547 -74.1178 44.2356 -15.7781 103.1494 -138.4972 151.5332 -31.1192 -29.3915 147.9561 -18.5841 99.6764 -140.588 162.1968 -79.5427 40.1929 2.0438 -178.9253 -178.8091 0.2217 17.1249 139.4069 -101.1442 -164.3216 -42.0396 77.4093 -0.7788 -179.8084 -179.1999 1.7705 -27.2166 -150.4796 89.8351 -149.7742 86.9628 -32.7225 91.4647 -31.7984 -151.4837 25.79 -91.4618 149.0952 -92.2408 150.5074 31.0644 148.0058 30.7539 -88.689 27.7704 150.7172 -89.2467 -90.1817 32.7651 152.8012 149.9108 -87.1424 32.8937 -26.1371 90.9729 -149.31 -148.489 -31.379 88.3381 91.5676 -151.3224 -31.6053 -25.3709 -147.1716 93.2041 94.0334 -27.7673 -147.3917 -145.247 92.9523 -26.6721 24.57 -94.1649 146.3338 144.1053 25.3704 -94.1309 -93.9156 147.3495 27.8482 19.4545 -157.9217 -105.0123 77.6115 140.973 -36.4032 0.467 119.2051 -120.5866 121.4793 -119.7826 0.4258 -118.1177 0.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750451 0.000000 3.237973 4.414935 0.000000 3.241661 4.761063 2.359716 0.000000 2.349268 3.752780 1.386505 1.386474 0.000000 4.525817 5.769787 1.409218 2.748480 2.441396 0.000000 4.528549 6.038759 2.748513 1.409269 2.441426 2.359718 0.000000 3.619816 4.313883 1.497174 3.797094 2.588012 2.390836 4.229976 0.000000 3.627194 5.055432 3.797203 1.497236 2.588125 4.229987 2.390804 5.160245 0.000000 5.531557 6.538162 2.390820 4.230098 3.709854 1.497385 3.797345 2.465349 5.719099 0.000000 5.536281 7.049384 4.229953 2.390794 3.709765 3.797135 1.497183 5.718900 2.465309 5.160435 0.000000 4.934213 5.844950 2.344657 4.631207 3.694189 2.344578 4.631196 1.535789 6.102445 1.535548 6.102404 0.000000 4.941215 6.577587 4.631261 2.344775 3.694264 4.631162 2.344628 6.102415 1.535800 6.102590 1.535741 6.759560 0.000000 5.084393 6.491735 2.441525 2.441473 2.865562 1.386599 1.386487 3.709941 3.709833 2.588368 2.588018 3.694174 3.694043 0.000000 4.187567 1.462728 5.569786 5.855956 4.956163 6.847365 7.082075 5.403488 6.029169 7.546234 8.006057 6.903318 7.551595 7.538027 0.000000 3.075065 1.462613 4.245321 5.275711 4.018796 5.604925 6.420732 3.659248 5.903026 6.067717 7.633602 5.099355 7.355860 6.586639 2.321515 0.000000 2.413973 1.455366 3.440710 3.435924 2.586479 4.692979 4.689463 3.768940 3.759640 5.658789 5.652446 5.271037 5.262353 5.234673 2.425509 2.425453 0.000000 4.902677 2.335276 6.448990 7.060590 6.006564 7.775657 8.289945 5.974636 7.332666 8.288883 9.315351 7.408078 8.862996 8.628601 1.521622 2.419881 3.663978 0.000000 4.325779 2.334509 5.748997 6.752930 5.527000 7.092419 7.928036 5.031596 7.264060 7.449439 9.107298 6.376828 8.753339 8.101103 2.420388 1.521488 3.663720 1.525699 0.000000 1.248877 2.457248 2.480530 2.480451 1.453727 3.779816 3.779813 3.064340 3.064411 4.860141 4.860045 4.467150 4.467177 4.318989 3.781113 2.924388 1.537090 4.767400 4.352723 0.000000 3.131629 3.999007 2.170384 4.200823 2.888649 3.247231 4.845763 1.093149 5.430017 3.376672 6.300152 2.179410 6.465857 4.495321 5.203793 3.169370 3.755557 5.578765 4.464473 2.941627 0.000000 4.058769 4.017731 2.137585 4.240469 3.032932 2.976085 4.719028 1.094579 5.525336 2.948964 6.166621 2.182176 6.571457 4.232974 4.869033 3.322861 3.550636 5.433851 4.606248 3.313343 1.795984 0.000000 4.064272 4.875917 4.239936 2.137483 3.032069 4.719086 2.976805 5.524372 1.094798 6.166748 2.950614 6.570872 2.183890 4.233494 5.618125 5.886582 3.537747 7.028729 7.171044 3.311675 5.862863 5.682999 0.000000 3.138181 4.830835 4.199946 2.170320 2.887275 4.845713 3.248418 5.428531 1.093599 6.300161 3.378884 6.465171 2.182253 4.496086 5.884924 5.727222 3.741963 7.089926 7.003182 2.938818 5.480661 5.862080 1.793992 0.000000 6.169910 6.777972 2.976295 4.718057 4.232613 2.137072 4.238908 2.951070 6.165700 1.094762 5.523167 2.184416 6.569812 3.031398 7.613348 6.322170 5.881992 8.383552 7.647420 5.342447 3.979360 3.043911 6.445702 6.853124 0.000000 6.260903 7.519846 3.246797 4.841429 4.493578 2.166279 4.194120 3.380439 6.295363 1.093511 5.422196 2.186034 6.459422 2.880872 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4.363171 2.173057 3.096628 4.840322 3.033211 5.719589 1.109890 6.331125 3.012726 6.783880 2.217022 4.316728 6.230130 5.726209 4.517722 7.013376 6.725846 3.305960 6.035320 5.949076 0.000000 2.359788 5.003318 4.311897 2.197813 2.965816 4.933591 3.278484 5.592059 1.099430 6.413209 3.411015 6.635968 2.234847 4.541426 6.426637 5.309906 4.471684 7.127877 6.491063 2.992226 5.639219 6.079350 1.768841 0.000000 6.671661 7.009828 3.026328 4.847543 4.328465 2.173688 4.347492 2.978992 6.334056 1.109571 5.652021 2.208375 6.752981 3.094191 7.444471 8.073864 5.617168 8.978874 9.332075 5.513196 4.024048 3.105339 6.661972 7.008366 0.000000 6.884154 7.752710 3.310140 4.926584 4.579335 2.203549 4.255037 3.412438 6.395925 1.104870 5.484151 2.230417 6.580512 2.910702 8.410091 8.589439 6.291926 9.893091 9.993350 5.881497 4.210413 4.035400 6.990501 6.966766 1.779820 0.000000 6.000072 8.198795 4.946765 3.301568 4.584576 4.272176 2.204010 6.413221 3.415944 5.495928 1.105251 6.582348 2.233866 2.925992 9.388790 8.909108 7.140092 10.490941 10.211468 5.817246 6.998013 7.024929 4.060003 4.211817 5.947180 5.500981 0.000000 5.683873 7.517612 4.826462 3.030112 4.315540 4.327779 2.169551 6.317946 3.001878 5.633087 1.109613 6.730637 2.210666 3.080899 8.584768 8.424115 6.591856 9.662606 9.571354 5.426235 7.007609 6.668521 3.152736 4.045859 5.822051 5.917713 1.779481 0.000000 6.655023 6.556801 3.377065 5.780813 4.758243 3.359497 5.755005 2.228650 7.283876 2.232320 7.237498 1.103954 8.005552 4.709513 6.834772 7.349535 5.216420 8.321671 8.604897 5.490602 2.774744 2.434768 7.703304 7.644189 2.451030 2.793684 7.580639 7.641869 0.000000 5.982876 6.554361 2.921334 5.071681 4.176231 2.892643 5.049641 2.188213 6.522571 2.186482 6.488144 1.105925 7.126330 4.118775 7.175014 7.109723 5.152170 8.572329 8.532822 5.004037 2.404437 3.068274 7.164065 6.751968 3.074263 2.421404 6.706585 7.119717 1.785393 0.000000 4.614424 7.243523 5.131915 2.929031 4.213369 5.098238 2.913826 6.584946 2.187158 6.531393 2.188581 7.163792 1.106098 4.156751 8.622842 7.624986 6.450457 9.464446 8.879687 4.933150 6.832669 7.253010 3.072662 2.418202 7.173793 6.738819 2.419686 3.072259 8.244280 7.150748 0.000000 5.042053 7.362623 5.773866 3.366024 4.744034 5.749694 3.356121 7.283331 2.229766 7.231620 2.231035 7.993626 1.103864 4.709187 8.641897 7.926673 6.746188 9.412884 8.988857 5.353547 7.662693 7.730053 2.447473 2.802999 7.647410 7.569592 2.801742 2.445021 9.008602 8.199813 1.783821 0.000000 6.226092 7.711047 3.462200 3.460131 3.980647 2.183424 2.184843 4.586510 4.594618 2.910958 2.920885 4.294206 4.309933 1.096762 8.621096 8.635499 6.378027 9.990065 9.998992 5.486382 5.435954 5.133568 5.140603 5.433140 3.227633 2.844643 2.866721 3.220114 5.133666 4.601857 4.638898 5.141485 0.000000 4.816974 2.168763 5.448560 6.544313 5.286755 6.757832 7.654108 4.822948 7.171333 7.140089 8.873291 6.210863 8.676984 7.759129 1.122156 2.765453 2.712680 2.202338 3.011120 4.221905 4.432226 4.202345 6.961227 7.031302 7.243384 8.179355 9.797991 9.116348 6.299651 6.737584 9.135839 9.317721 8.762067 0.000000 4.734172 2.143819 5.455899 6.131812 5.106458 6.652303 7.200037 5.211340 6.600856 7.219731 8.258970 6.643176 8.083030 7.437937 1.105104 3.332175 2.813321 2.229714 3.396656 4.143568 5.156226 4.468073 6.139113 6.630549 7.157858 8.311806 9.272104 8.302923 6.815685 7.348570 8.725305 8.570595 8.409426 1.800842 0.000000 2.380301 2.132875 5.418816 5.250156 4.457110 6.784219 6.652655 5.592471 5.207184 7.758035 7.499982 7.074591 6.696403 7.328510 3.322751 1.099340 2.857880 3.396095 2.235090 2.970913 5.000478 5.668239 5.186247 4.542366 8.267360 8.618803 8.380159 7.994833 7.695800 7.223845 6.874130 7.232686 8.423370 3.810105 4.178168 0.000000 3.514988 2.159236 5.417231 6.022629 4.885984 6.834591 7.320639 5.083744 6.382428 7.488338 8.420737 6.503825 7.872240 7.684450 2.756566 1.122660 2.736610 3.018154 2.206056 3.520386 4.307967 5.044486 6.436817 5.858206 7.962628 8.374430 9.258296 8.930900 6.916309 6.642416 8.045434 8.548992 8.763512 2.697297 3.809019 1.800851 0.000000 3.045386 2.151322 3.121226 4.389246 3.008397 4.516768 5.461823 2.657288 5.258729 5.062848 6.782509 4.154677 6.653391 5.530042 2.858407 2.748977 1.124968 4.122240 4.069044 2.163019 2.112238 2.582619 5.401035 5.119725 5.474731 6.012073 7.584355 7.241900 4.603228 4.501527 6.952297 7.477495 6.566764 2.649363 3.372773 3.194548 2.495554 0.000000 3.232848 2.102826 2.948212 3.912720 2.723459 4.186353 4.898581 2.923090 4.754681 4.878334 6.134198 4.417684 6.148255 5.024006 2.610769 3.431182 1.106626 4.069663 4.455409 2.159960 3.057001 2.422770 4.596236 4.918979 4.994415 5.942620 7.060103 6.336871 4.844582 5.098185 6.714680 6.842937 6.027717 2.839973 2.510336 3.871849 3.692747 1.783184 0.000000 5.986554 3.307774 7.577606 8.202319 7.124725 8.921641 9.445416 7.135154 8.468183 9.449718 10.478163 8.569191 10.024064 9.777694 2.206336 3.254579 4.537042 1.104124 2.237061 5.819815 6.687172 6.553611 8.085783 8.171256 9.546243 10.494445 11.473142 10.664662 8.686376 9.050561 10.493495 10.489016 10.814074 2.387896 2.809310 4.246803 3.504678 4.717919 4.811116 0.000000 5.356078 2.921324 7.311958 7.465490 6.620433 8.600545 8.719897 7.218014 7.500788 9.351691 9.566193 8.732510 9.027803 9.238318 2.192406 3.208660 4.292210 1.103167 2.207856 5.325362 6.946977 6.652614 6.941168 7.261495 9.409860 10.413923 10.618319 9.640427 8.998414 9.291896 9.599202 9.344158 10.267042 3.063481 2.414018 3.942779 3.960659 4.880143 4.478554 1.783558 0.000000 4.415739 2.929341 7.310471 7.099434 6.369772 8.672556 8.492615 7.385408 6.882363 9.601584 9.231181 8.928947 8.391528 9.206408 3.212649 2.191918 4.321023 2.207776 1.103020 4.884822 6.890857 7.154038 6.515274 6.321857 9.916880 10.564610 10.216159 9.515242 9.393701 9.245631 8.739443 8.711934 10.290569 3.959911 3.953854 2.420850 3.066043 4.820689 5.003505 2.965021 2.332530 0.000000 5.119963 3.303867 7.561568 7.845870 6.870504 8.978762 9.215210 7.295508 7.894836 9.690515 10.149917 8.761185 9.423376 9.732200 3.242902 2.205504 4.551973 2.235111 1.104140 5.392142 6.612212 7.064769 7.700033 7.308128 10.048474 10.633940 11.076015 10.535474 9.094384 8.986443 9.673672 9.899665 10.822750 3.485533 4.238957 2.822046 2.392243 4.640276 5.306575 2.411169 2.969096 1.782639 0.000000 0.5125496 0.2019242 0.1535751 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12227 LenP2D= 38691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.00D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.124600567561 -828.267020718413 -0.142420150851 -828.406237818214 -0.139217099801 -826.848342810618 1.557895007596 -828.340847565211 -1.492504754593 -828.528677912008 -0.187830346797 -828.533530377997 -0.004852465990 -828.534333194697 -0.000802816700 -828.534478084968 -0.000144890270 -828.534485622445 -0.000007537478 -828.534592478531 -0.000106856086 -828.534592602012 -0.000000123481 -828.534592722763 -0.000000120750 -828.534592911419 -0.000000188657 -828.534592932661 -0.000000021242 -828.534592933138 -0.000000000477 -828.534592933218 -0.000000000080 -828.534592933196 0.000000000022 -828.534592933 18 8.257913542310e+02 -5.058255167580e+03 1.838457733989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19277515e-01 3.89478779e-01 1.33967669e+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 8 7 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 -0.003080643 -0.001320187 -0.019307037 0.011188254 -0.008784467 -0.000106931 0.000582650 0.009400740 0.002955680 0.006659019 -0.006221730 0.002723932 0.012522822 0.002145795 0.009830936 -0.001524501 0.003869888 0.001845898 0.001392208 -0.004033691 0.002021010 0.004344245 0.004861302 -0.005235838 0.004677435 -0.001109833 -0.004955751 -0.002608583 0.000789387 -0.006290459 -0.001594312 -0.002649266 -0.006092420 -0.005871419 0.018939569 -0.002634971 0.007883489 -0.018636067 -0.002325085 0.004153865 0.001649033 0.001238507 -0.006696298 -0.008453904 -0.002192763 -0.007936443 0.005307940 -0.011876420 0.003804795 0.001888268 -0.014918560 -0.017416652 -0.005942106 0.005443257 -0.008839705 0.011470710 -0.008969220 -0.022147543 -0.011152263 -0.002543610 -0.007971548 -0.001047912 -0.002001955 -0.008293055 0.001239220 0.005238055 -0.005146276 -0.006092992 0.005577283 -0.006772322 -0.004170922 -0.002234106 0.002089854 0.004677768 0.007846633 0.006736562 0.004631544 0.001791423 0.008145971 0.000777486 0.001810422 0.004511211 -0.002106444 0.007850464 -0.002948309 0.006657436 0.001501001 0.001011576 0.000353698 -0.004507005 0.000875055 0.000280477 -0.004435918 0.001934413 -0.006966504 0.001636860 0.007799351 0.002807010 0.001898353 0.004400533 0.004654377 0.013689227 0.002757000 -0.006949103 0.001411229 0.006883058 -0.002159559 -0.003059696 0.007292622 0.008960573 0.010486563 0.005475836 0.006377411 0.013310175 0.001211550 -0.007949784 0.003746997 -0.004489224 0.000095270 0.005013268 -0.002849346 -0.003768576 -0.000575354 -0.000344169 0.001188305 -0.004507489 -0.001803025 0.006492106 -0.000096585 0.022147543 0.006773242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.560666325214 -828.560684947406 -0.000018622192 -828.560684708272 0.000000239133 -828.560685075192 -0.000000366920 -828.560685126269 -0.000000051077 -828.560685131673 -0.000000005404 -828.560685132758 -0.000000001085 -828.560685132748 0.000000000010 -828.560685132761 -0.000000000013 -828.560685133 9 8.242646600944e+02 -4.972188339428e+03 1.796527520663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745489 -13.982750 -9.982078 -9.924832 -9.913843 -9.913313 -9.912111 -9.908018 -9.906657 -9.904224 -9.904019 -9.902611 -9.900279 -9.900013 -9.899508 -9.894118 -9.888097 -9.887127 -9.883652 -9.883289 -0.941744 -0.840640 -0.798113 -0.761920 -0.713476 -0.703211 -0.693989 -0.643482 -0.642954 -0.632504 -0.628445 -0.603117 -0.564016 -0.535572 -0.512309 -0.510332 -0.507485 -0.488439 -0.477710 -0.446612 -0.433053 -0.431951 -0.421538 -0.418122 -0.409504 -0.406228 -0.396033 -0.372017 -0.364710 -0.357406 -0.355754 -0.348301 -0.342221 -0.337288 -0.332232 -0.322939 -0.322051 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105.843730 8.242646600944D+02 PT9437.700S 2017-05-15T15:56:15.000+02:00 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 O N 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 -0.163241 -0.032606 0.064633 0.073229 0.097869 0.373010 0.369705 -0.526166 -0.548284 -0.567345 -0.566033 -0.476000 -0.464371 -0.732863 -0.386671 -0.332298 -0.492341 -0.450951 -0.487984 0.019342 0.238119 0.228521 0.230731 0.247020 0.230498 0.226989 0.227043 0.230387 0.223499 0.228335 0.228437 0.223564 0.265636 0.178592 0.233232 0.244366 0.178822 0.218790 0.250226 0.211871 0.236923 0.237289 0.210476 0.00000 -9.91331 -9.91211 -9.90802 -9.90666 -9.90422 -9.90402 -9.90261 -9.90028 -9.90001 -9.89951 -9.89412 -9.88810 -9.88713 -9.88365 -9.88329 -0.94174 -0.84064 -0.79811 -0.76192 -0.71348 -0.70321 -0.69399 -0.64348 -0.64295 -0.63250 -0.62845 -0.60312 -0.56402 -0.53557 -0.51231 -0.51033 -0.50749 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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 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0.75393 0.41309 0.91180 0.89742 0.77867 -0.20339 -0.04702 0.16978 1.17440 0.81382 0.75480 0.41708 0.89860 0.90506 0.78232 -0.15529 -0.07414 0.15768 1.17427 0.81415 0.72197 0.65671 0.90378 0.84589 0.92201 0.14870 0.09176 0.23646 1.17426 0.81418 0.72251 0.64925 0.89018 0.85280 0.93389 0.10600 0.12890 0.25400 1.17426 0.81419 0.72137 0.65708 0.90012 0.86030 0.91461 0.18435 0.12274 0.20888 1.17426 0.81419 0.72188 0.65295 0.90771 0.86198 0.90430 0.18588 0.13404 0.19611 1.17432 0.81421 0.72273 0.64538 0.84006 0.89186 0.91695 0.07807 0.15968 0.22751 1.17432 0.81424 0.72373 0.63575 0.84154 0.90548 0.90137 0.06985 0.19920 0.18806 1.17434 0.81395 0.74456 0.60693 0.93110 0.91427 0.78432 0.25108 0.20915 0.24467 1.17438 0.81418 0.73369 0.62195 0.83174 0.90236 0.88287 0.08290 0.16585 0.16193 1.17436 0.81416 0.73329 0.63340 0.85874 0.93014 0.83449 0.06668 0.19145 0.11593 1.17429 0.81408 0.73004 0.66704 0.83498 0.88881 0.93116 0.05112 0.13407 0.19684 1.17431 0.81424 0.72605 0.61880 0.88202 0.90646 0.86288 0.14137 0.18809 0.12310 1.17431 0.81424 0.72558 0.62233 0.87702 0.92146 0.85385 0.13105 0.21895 0.11137 1.17465 0.81357 0.78851 0.39779 0.92780 0.76110 0.75816 0.07777 0.10274 0.10247 0.51446 0.25910 0.51269 0.26540 0.50988 0.26446 0.50921 0.21632 0.51086 0.26517 0.51333 0.26196 0.51340 0.26432 0.51076 0.26539 0.51512 0.26517 0.51462 0.25995 0.51472 0.26375 0.51533 0.26746 0.51621 0.22924 0.51267 0.31675 0.51744 0.25718 0.51252 0.21923 0.51255 0.32456 0.50525 0.29590 0.51124 0.25352 0.51515 0.28078 0.51611 0.25491 0.51579 0.25564 0.51517 0.28175 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 O N 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 -0.224006 -0.096847 0.116908 0.123435 0.000230 0.337498 0.325672 -0.515702 -0.525963 -0.557896 -0.553295 -0.470774 -0.453536 -0.674363 -0.371840 -0.352637 -0.422428 -0.437326 -0.450163 0.095435 0.226442 0.221909 0.225662 0.274474 0.223966 0.224713 0.222279 0.223850 0.219713 0.225431 0.221535 0.217208 0.254541 0.170576 0.225378 0.268251 0.162887 0.198850 0.235242 0.204068 0.228979 0.228571 0.203076 0.00000 3.59887797e-01 1.03406534e+00 7.00793544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9147 2.6283 1.7812 3.3042 -108.1493 -114.8695 -120.9862 -4.3562 -0.2500 -0.0812 6.5190 -0.2012 -6.3179 -4.3562 -0.2500 -0.0812 17.6531 5.9799 -23.9617 23.7037 2.4972 -4.7017 2.6597 3.8152 -3.9680 5.3683 -6384.1107 -2402.4542 -577.7813 -133.4583 23.7490 -128.7792 -283.0970 -17.1951 -283.0831 -1493.7716 -1209.9665 -497.8635 -85.0815 5.6354 -45.0740 0 -828.5606851 4.703E-9 1.486E-5 4.8467532,-0.149563,-4.6971902,-3.238695,-0.1858802,-0.0603916 C01 [X(C18H23N1O1)] 0.3598878 1.0340653 0.7007935 @ 0.000028075 0.000012321 0.000031454 -0.000030524 -0.000009473 -0.000005996 -0.000022111 -0.000026779 -0.000012247 0.000000238 0.000030398 -0.000006111 0.000043116 -0.000017195 0.000035389 0.000029072 0.000011336 0.000000739 -0.000017877 -0.000003795 -0.000006260 -0.000000508 0.000000831 0.000000036 -0.000021544 0.000000147 -0.000009513 -0.000019859 -0.000003554 -0.000007794 -0.000018575 0.000003207 0.000016289 -0.000006839 -0.000005495 0.000000565 -0.000001210 0.000003985 -0.000002908 0.000002169 0.000008051 0.000015702 0.000019047 -0.000030108 -0.000025049 0.000002260 -0.000004915 0.000017257 0.000020546 0.000062685 0.000015824 0.000003299 0.000009409 0.000006895 -0.000009552 -0.000006960 0.000013286 -0.000004842 -0.000044177 -0.000069008 0.000001553 0.000009689 -0.000003890 0.000002085 -0.000003980 -0.000011350 0.000009294 0.000008186 0.000016757 -0.000007111 0.000000720 -0.000002207 0.000001579 0.000001684 -0.000000389 0.000001295 0.000004447 0.000000261 0.000003863 0.000001555 -0.000001691 0.000008867 0.000005560 0.000001407 0.000002428 -0.000002041 -0.000005086 -0.000000751 -0.000003898 -0.000001260 0.000002530 0.000000525 0.000007081 -0.000002954 0.000004577 0.000003343 -0.000002262 -0.000001798 -0.000006753 0.000001771 0.000012497 0.000001116 0.000000214 0.000007488 0.000000725 0.000000314 -0.000002702 0.000011039 0.000002463 -0.000000102 -0.000002667 -0.000010438 -0.000014667 0.000007192 -0.000014632 -0.000005818 -0.000002384 0.000001953 -0.000006486 -0.000004249 0.000001809 -0.000004384 -0.000010416 -0.000001510 -0.000001201 -0.000001822 0.000003257 0.000000231 -0.000003309 246.19869999999986 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000049821 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32630.inp" -scrdir="/scratch/" chk=000049821-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049821 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 16 14 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000054 0.065581 0.011732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.732221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.8354941649 246 572 246 73 73 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821166 0.000000 3.688396 4.563720 0.000000 2.917563 4.912969 2.444050 0.000000 2.419325 3.876638 1.429893 1.430564 0.000000 4.874155 5.930835 1.421418 2.814679 2.478031 0.000000 4.328541 6.195460 2.819852 1.419965 2.480185 2.421794 0.000000 4.436377 4.550553 1.532054 3.926653 2.687525 2.405743 4.330516 0.000000 2.905478 5.245276 3.918182 1.528019 2.673816 4.324759 2.411633 5.337690 0.000000 6.104065 6.747561 2.427850 4.325957 3.782558 1.522733 3.878267 2.468438 5.843355 0.000000 5.129553 7.230043 4.329835 2.423667 3.780541 3.880565 1.522650 5.848893 2.477961 5.257138 0.000000 5.809002 6.105258 2.432471 4.782171 3.824410 2.408095 4.757988 1.558497 6.286270 1.555781 6.245793 0.000000 4.389048 6.794682 4.794657 2.426305 3.825623 4.767789 2.412763 6.303165 1.559160 6.253320 1.557692 6.968370 0.000000 5.150038 6.639491 2.467417 2.463856 2.883943 1.409253 1.409359 3.751579 3.753998 2.631591 2.635967 3.771860 3.782646 0.000000 4.299714 1.487669 5.443919 6.133821 5.025281 6.759064 7.312671 5.126956 6.568418 7.351080 8.404310 6.611531 8.100663 7.595382 0.000000 3.013575 1.488892 5.430409 5.660222 4.671128 6.839746 7.020659 5.355974 5.824676 7.661173 7.998787 6.866198 7.357896 7.541981 2.359206 0.000000 2.437655 1.464121 3.122252 3.859801 2.623026 4.505538 5.035914 3.126880 4.552643 5.297498 6.236424 4.685305 6.023944 5.312591 2.470590 2.508459 0.000000 5.007774 2.386924 6.836892 7.241316 6.246646 8.183116 8.512883 6.583605 7.423361 8.849005 9.481489 8.083394 8.978099 8.941058 1.550401 2.472599 3.741598 0.000000 4.340247 2.386664 6.828871 6.981953 6.061559 8.227026 8.349488 6.701117 7.001672 9.020577 9.248044 8.220446 8.545762 8.911565 2.468127 1.550078 3.757019 1.568116 0.000000 1.264886 2.526459 2.592972 2.529184 1.508397 3.885449 3.843584 3.262892 3.126488 5.014812 4.936560 4.691827 4.582207 4.390074 3.850936 3.189794 1.542858 4.907523 4.581753 0.000000 4.178069 4.221447 2.215771 4.325554 2.986379 3.282476 4.949418 1.104471 5.599841 3.403227 6.432633 2.219316 6.668795 4.549384 4.842685 4.756731 2.903518 6.189967 6.141946 3.145472 0.000000 4.751099 4.248436 2.186290 4.420435 3.155868 3.028408 4.874049 1.109421 5.766846 2.986269 6.360719 2.205674 6.831195 4.324470 4.541403 5.250062 2.942743 6.064690 6.431147 3.506400 1.777738 0.000000 3.100284 5.008399 4.363172 2.173057 3.096628 4.840322 3.033211 5.719589 1.109890 6.331126 3.012726 6.783880 2.217022 4.316727 6.230130 5.726209 4.517722 7.013377 6.725846 3.305960 6.035321 5.949077 0.000000 2.359788 5.003319 4.311898 2.197812 2.965816 4.933591 3.278483 5.592058 1.099431 6.413209 3.411015 6.635967 2.234847 4.541425 6.426638 5.309906 4.471685 7.127877 6.491063 2.992225 5.639219 6.079351 1.768841 0.000000 6.671661 7.009828 3.026328 4.847543 4.328465 2.173688 4.347492 2.978993 6.334056 1.109571 5.652021 2.208376 6.752980 3.094191 7.444472 8.073864 5.617168 8.978875 9.332075 5.513196 4.024049 3.105339 6.661972 7.008365 0.000000 6.884153 7.752709 3.310139 4.926584 4.579334 2.203549 4.255037 3.412438 6.395924 1.104869 5.484151 2.230417 6.580511 2.910702 8.410090 8.589438 6.291926 9.893091 9.993350 5.881496 4.210413 4.035400 6.990501 6.966765 1.779820 0.000000 6.000072 8.198796 4.946765 3.301568 4.584575 4.272176 2.204009 6.413221 3.415944 5.495928 1.105251 6.582347 2.233866 2.925991 9.388790 8.909107 7.140092 10.490941 10.211467 5.817245 6.998013 7.024929 4.060003 4.211817 5.947179 5.500980 0.000000 5.683873 7.517613 4.826462 3.030112 4.315539 4.327779 2.169550 6.317946 3.001877 5.633087 1.109613 6.730636 2.210666 3.080899 8.584768 8.424114 6.591856 9.662606 9.571354 5.426235 7.007609 6.668521 3.152736 4.045859 5.822051 5.917713 1.779480 0.000000 6.655023 6.556801 3.377065 5.780813 4.758243 3.359497 5.755005 2.228651 7.283875 2.232320 7.237499 1.103954 8.005552 4.709513 6.834772 7.349535 5.216421 8.321672 8.604898 5.490602 2.774744 2.434767 7.703304 7.644189 2.451030 2.793684 7.580639 7.641869 0.000000 5.982876 6.554362 2.921334 5.071681 4.176232 2.892643 5.049642 2.188214 6.522571 2.186482 6.488144 1.105925 7.126330 4.118775 7.175015 7.109723 5.152171 8.572329 8.532822 5.004036 2.404438 3.068274 7.164066 6.751968 3.074263 2.421404 6.706585 7.119717 1.785393 0.000000 4.614425 7.243524 5.131916 2.929031 4.213369 5.098239 2.913826 6.584946 2.187158 6.531393 2.188580 7.163792 1.106098 4.156751 8.622843 7.624987 6.450458 9.464447 8.879687 4.933150 6.832669 7.253011 3.072662 2.418202 7.173793 6.738818 2.419686 3.072259 8.244281 7.150749 0.000000 5.042053 7.362623 5.773867 3.366025 4.744034 5.749694 3.356121 7.283331 2.229766 7.231621 2.231034 7.993626 1.103864 4.709187 8.641898 7.926673 6.746189 9.412885 8.988857 5.353547 7.662693 7.730054 2.447473 2.802999 7.647410 7.569592 2.801742 2.445021 9.008603 8.199813 1.783820 0.000000 6.226092 7.711047 3.462200 3.460130 3.980646 2.183423 2.184842 4.586510 4.594617 2.910959 2.920885 4.294206 4.309932 1.096761 8.621095 8.635498 6.378027 9.990065 9.998991 5.486381 5.435954 5.133568 5.140603 5.433138 3.227634 2.844643 2.866720 3.220114 5.133666 4.601857 4.638898 5.141484 0.000000 4.816973 2.168762 5.448560 6.544312 5.286755 6.757832 7.654108 4.822947 7.171333 7.140089 8.873291 6.210862 8.676984 7.759128 1.122156 2.765452 2.712679 2.202339 3.011120 4.221904 4.432226 4.202344 6.961226 7.031302 7.243384 8.179354 9.797991 9.116347 6.299651 6.737584 9.135839 9.317721 8.762066 0.000000 4.734172 2.143819 5.455899 6.131812 5.106458 6.652303 7.200038 5.211339 6.600856 7.219731 8.258970 6.643176 8.083030 7.437937 1.105104 3.332175 2.813321 2.229714 3.396656 4.143568 5.156226 4.468073 6.139113 6.630550 7.157859 8.311805 9.272104 8.302922 6.815685 7.348570 8.725306 8.570596 8.409425 1.800842 0.000000 2.380301 2.132876 5.418817 5.250156 4.457110 6.784219 6.652656 5.592471 5.207185 7.758036 7.499983 7.074591 6.696403 7.328510 3.322751 1.099341 2.857881 3.396096 2.235090 2.970913 5.000478 5.668240 5.186247 4.542367 8.267361 8.618803 8.380160 7.994834 7.695801 7.223846 6.874130 7.232686 8.423370 3.810105 4.178168 0.000000 3.514988 2.159236 5.417231 6.022629 4.885985 6.834592 7.320640 5.083743 6.382429 7.488338 8.420737 6.503824 7.872240 7.684449 2.756566 1.122660 2.736610 3.018154 2.206056 3.520387 4.307967 5.044486 6.436818 5.858206 7.962629 8.374430 9.258296 8.930900 6.916309 6.642417 8.045435 8.548993 8.763512 2.697297 3.809019 1.800851 0.000000 3.045386 2.151323 3.121225 4.389246 3.008397 4.516768 5.461823 2.657287 5.258729 5.062848 6.782509 4.154676 6.653390 5.530041 2.858408 2.748977 1.124967 4.122240 4.069045 2.163019 2.112237 2.582619 5.401035 5.119725 5.474731 6.012072 7.584355 7.241899 4.603228 4.501527 6.952298 7.477495 6.566763 2.649363 3.372773 3.194548 2.495555 0.000000 3.232848 2.102826 2.948212 3.912720 2.723460 4.186353 4.898581 2.923090 4.754681 4.878334 6.134199 4.417683 6.148255 5.024005 2.610770 3.431181 1.106626 4.069664 4.455409 2.159960 3.057001 2.422770 4.596237 4.918979 4.994415 5.942619 7.060103 6.336871 4.844582 5.098185 6.714680 6.842937 6.027716 2.839972 2.510336 3.871849 3.692747 1.783183 0.000000 5.986553 3.307773 7.577606 8.202319 7.124725 8.921641 9.445417 7.135154 8.468183 9.449718 10.478163 8.569191 10.024064 9.777694 2.206336 3.254579 4.537042 1.104124 2.237061 5.819816 6.687173 6.553612 8.085783 8.171256 9.546243 10.494445 11.473142 10.664662 8.686377 9.050562 10.493495 10.489016 10.814074 2.387897 2.809311 4.246803 3.504678 4.717919 4.811116 0.000000 5.356077 2.921324 7.311958 7.465490 6.620433 8.600544 8.719897 7.218013 7.500788 9.351691 9.566193 8.732509 9.027802 9.238317 2.192405 3.208660 4.292210 1.103166 2.207855 5.325362 6.946977 6.652614 6.941168 7.261495 9.409860 10.413922 10.618319 9.640427 8.998414 9.291896 9.599202 9.344158 10.267041 3.063481 2.414018 3.942779 3.960658 4.880143 4.478554 1.783557 0.000000 4.415740 2.929341 7.310471 7.099434 6.369772 8.672557 8.492616 7.385408 6.882363 9.601585 9.231182 8.928947 8.391529 9.206408 3.212650 2.191919 4.321024 2.207776 1.103019 4.884823 6.890858 7.154039 6.515274 6.321858 9.916880 10.564610 10.216160 9.515242 9.393701 9.245632 8.739444 8.711935 10.290569 3.959911 3.953855 2.420850 3.066043 4.820690 5.003506 2.965021 2.332530 0.000000 5.119963 3.303867 7.561568 7.845870 6.870505 8.978762 9.215210 7.295508 7.894837 9.690515 10.149917 8.761185 9.423376 9.732200 3.242902 2.205505 4.551973 2.235111 1.104141 5.392143 6.612212 7.064770 7.700033 7.308128 10.048475 10.633940 11.076015 10.535475 9.094385 8.986443 9.673673 9.899665 10.822750 3.485533 4.238957 2.822046 2.392242 4.640276 5.306575 2.411169 2.969096 1.782639 0.000000 C18H23NO 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 0 246.19869999999986 AuxInfo=1/0/N:18,19,12,13,10,11,8,9,15,16,14,17,6,7,3,4,20,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43O1NC3C3C3C3C3CCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;s6;s7;s8s10;s9s11;s6s7;s2;s2;s2;s15;s16s18;s1s5s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5125496 0.2019242 0.1535751 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= 13861 NPrTT= 69867 LenC2= 12227 LenP2D= 38691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.00D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.186577623154 -828.312882672017 -0.126305048863 -828.424658238370 -0.111775566352 -826.954787578374 1.469870659996 -828.381912808572 -1.427125230199 -828.552171569340 -0.170258760767 -828.559035579543 -0.006864010204 -828.560322117697 -0.001286538154 -828.560547648296 -0.000225530599 -828.560552411502 -0.000004763206 -828.560624848272 -0.000072436771 -828.560624972346 -0.000000124074 -828.560625086431 -0.000000114086 -828.560625208728 -0.000000122297 -828.560625236725 -0.000000027997 -828.560625238056 -0.000000001331 -828.560625238152 -0.000000000096 -828.560625238189 -0.000000000037 -828.560625238 18 8.242649743476e+02 -4.972188875678e+03 1.796527781927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064839. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.12D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D+02 3.25D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.03D-01 5.97D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.52D-05 5.84D-04. 65 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.16D-09 8.90D-06. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 8.75D-13 7.67D-08. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 9.97D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 590 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.188 0.578 222.611 10.691 2.849 134.704 408.615 15.464 400.523 36.435 15.847 239.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2844.900S 2017-05-15T16:02:25.000+02:00 -18.74549 -13.98276 -9.98208 -9.92483 -9.91384 -9.91331 -9.91211 -9.90800 -9.90664 -9.90422 -9.90401 -9.90260 -9.90027 -9.90000 -9.89951 -9.89411 -9.88810 -9.88713 -9.88365 -9.88328 -0.94175 -0.84064 -0.79811 -0.76192 -0.71348 -0.70321 -0.69399 -0.64348 -0.64295 -0.63250 -0.62844 -0.60312 -0.56401 -0.53557 -0.51231 -0.51033 -0.50748 -0.48844 -0.47771 -0.44661 -0.43305 -0.43195 -0.42154 -0.41812 -0.40950 -0.40623 -0.39603 -0.37202 -0.36471 -0.35740 -0.35575 -0.34830 -0.34222 -0.33729 -0.33223 -0.32294 -0.32205 -0.31592 -0.30741 -0.30624 -0.30119 -0.29612 -0.29321 -0.29169 -0.28909 -0.28796 -0.28686 -0.26806 -0.26759 -0.21977 -0.19720 -0.19247 -0.15668 -0.08182 -0.02551 -0.00912 0.06799 0.08093 0.08392 0.09125 0.09379 0.10166 0.10253 0.10696 0.10872 0.11900 0.12093 0.12973 0.13188 0.13431 0.13998 0.14786 0.15008 0.15181 0.15695 0.16611 0.16909 0.16997 0.17546 0.17993 0.18403 0.19011 0.19357 0.20139 0.20476 0.21142 0.22139 0.22460 0.22556 0.23201 0.23672 0.24190 0.24655 0.25891 0.26201 0.26569 0.26711 0.27118 0.27455 0.27606 0.27938 0.28687 0.28840 0.29684 0.30016 0.30702 0.31268 0.31455 0.32259 0.32590 0.32880 0.33905 0.33998 0.34351 0.35023 0.36445 0.36880 0.37829 0.38665 0.38725 0.39410 0.40209 0.40804 0.41400 0.42447 0.43210 0.43359 0.44617 0.45095 0.45460 0.45648 0.46151 0.47013 0.47080 0.47770 0.48679 0.49881 0.50661 0.51161 0.52125 0.52860 0.53845 0.54605 0.56530 0.58471 0.58625 0.59112 0.61119 0.63784 0.65041 0.65879 0.67172 0.67777 0.73782 0.75653 0.76534 0.78942 0.80520 0.82429 0.84709 0.85077 0.87649 0.90114 0.90597 0.91122 0.92543 0.94626 0.95468 0.95962 0.96860 0.97900 0.99387 1.00044 1.00901 1.02551 1.03045 1.03895 1.05216 1.06691 1.08464 1.09502 1.09726 1.11607 1.12560 1.13108 1.13711 1.16290 1.16977 1.17493 1.18944 1.19882 1.20938 1.23797 1.24450 1.25265 1.26219 1.27567 1.34002 1.34423 1.38687 1.41351 1.44832 1.47065 1.52247 1.59506 1.70763 22.32791 22.51795 22.55529 22.56899 22.57438 22.59855 22.60866 22.62801 22.63808 22.64720 22.65538 22.67249 22.68753 22.69146 22.69999 22.73992 22.76269 22.85416 31.57266 41.56223 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 O N 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 -0.224078 -0.097070 0.117078 0.123974 -0.000218 0.337692 0.325568 -0.515658 -0.525943 -0.557970 -0.553252 -0.470799 -0.453633 -0.674473 -0.371694 -0.352388 -0.422376 -0.437460 -0.450044 0.095595 0.226406 0.221890 0.225586 0.274449 0.223958 0.224721 0.222283 0.223837 0.219715 0.225444 0.221541 0.217219 0.254538 0.170552 0.225346 0.268195 0.162816 0.198792 0.235204 0.204084 0.229000 0.228526 0.203045 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 O N C C C C C C C C C C C C C C C C C C -0.224078 -0.097070 0.117078 0.123974 -0.000218 0.337692 0.325568 -0.067362 -0.025908 -0.109291 -0.107132 -0.025640 -0.014873 -0.419935 0.024205 0.078622 0.011620 -0.004376 -0.018473 0.095595 0.00000 4.32886807e-01 1.16040242e+00 3.95047002e-01 2.54187660e+02 5.78015140e-01 2.22611380e+02 1.06912183e+01 2.84901696e+00 1.34704142e+02 -8.3731 -5.0773 0.0002 0.0004 0.0006 5.0292 24.1170 33.8387 46.6485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0633 33.2036 46.6008 62.4736 81.9990 95.8938 109.0211 128.1438 155.0068 163.0833 184.8503 208.6663 230.5836 258.5321 299.8786 316.6109 325.6686 337.3227 376.0638 414.3447 434.5711 469.5559 559.5675 566.7941 593.8712 609.3533 632.7818 634.9732 671.7038 693.0432 726.4084 748.8639 773.1372 806.2835 844.0657 848.7509 854.4532 866.6728 875.5615 883.7560 894.8471 898.8721 905.5746 926.3338 929.4724 945.7205 971.2342 990.8899 1000.7031 1026.6039 1041.1318 1045.9641 1056.1745 1058.0289 1071.6951 1091.3120 1113.8615 1129.8245 1131.2833 1155.5810 1163.4933 1172.4748 1186.4440 1190.5869 1205.1116 1211.5107 1214.4792 1223.0750 1226.7467 1238.2617 1256.6316 1269.7069 1274.1338 1277.3731 1285.6468 1286.2341 1289.5827 1304.9817 1311.6961 1315.6987 1323.8921 1342.1038 1361.2667 1369.4565 1425.0525 1426.3622 1435.4418 1458.1094 1460.5669 1462.6336 1464.7341 1467.6181 1478.0428 1479.0473 1479.6854 1482.0620 1496.4525 1573.1207 1585.1893 1606.3343 2796.4207 2821.3054 2836.9368 2966.2566 2968.5838 2969.1514 2971.9090 3003.1070 3003.8081 3010.5591 3021.8570 3022.7649 3033.9588 3040.0158 3040.4506 3044.2077 3065.0339 3072.9176 3075.4950 3089.2276 3102.0241 3102.9512 3122.5321 5.2069 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