Gaussian 09 GINC-KIMIK2123 CBGUSER 000030445 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12871.inp" -scrdir="/scratch/" chk=000030445.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 000030445 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 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 3 10 34 12 15 16 4 5 8 6 22 23 7 24 25 9 26 27 9 28 29 11 30 31 32 33 12 35 36 13 14 37 38 17 39 18 40 20 41 42 21 43 44 19 45 19 46 47 48 49 50 51 52 53 1.4697 1.4517 1.0197 1.4589 1.4638 1.4637 1.5439 1.5433 1.5355 1.5298 1.0956 1.0934 1.5301 1.0975 1.0923 1.5255 1.0965 1.0963 1.5255 1.0962 1.0967 1.5011 1.0993 1.0943 1.0958 1.097 1.5257 1.0915 1.0843 1.39 1.3902 1.0956 1.0987 1.3949 1.0866 1.3949 1.0866 1.5192 1.0948 1.0973 1.5193 1.0927 1.097 1.3947 1.0861 1.395 1.0861 1.0861 1.0944 1.0955 1.0961 1.0961 1.0954 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 10 12 12 15 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 9 9 26 5 5 5 9 9 28 3 3 3 11 11 30 6 6 6 7 7 32 1 1 1 12 12 35 8 8 13 2 2 2 10 10 37 11 11 17 11 11 18 2 2 2 20 20 41 2 2 2 21 21 43 13 13 19 14 14 19 17 17 18 15 15 15 48 48 49 16 16 16 51 51 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 34 34 15 16 16 4 5 8 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 7 32 33 32 33 33 12 35 36 35 36 36 13 14 14 10 37 38 37 38 38 17 39 39 18 40 40 20 41 42 41 42 42 21 43 44 43 44 44 19 45 45 19 46 46 18 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.448 110.0281 109.9576 110.5862 110.5929 110.3073 110.3988 109.6377 107.1442 110.0797 109.7905 109.7416 113.388 109.3323 115.2607 102.8081 111.062 103.7551 113.4372 110.9043 111.6687 109.4041 104.2235 106.8072 111.6111 109.8345 109.5298 109.7305 109.3055 106.7038 111.6472 109.623 109.7213 109.5586 109.496 106.667 111.3511 111.0335 114.035 109.2915 105.0887 105.6931 111.9468 109.6104 109.3834 109.618 109.3338 106.8122 110.172 114.3128 108.0597 106.4158 107.4001 110.2781 119.6523 119.6592 120.6884 110.1606 111.0607 111.2828 106.3681 110.2781 107.5467 119.6573 121.2463 119.0877 119.6513 121.3141 119.0282 111.1804 110.5969 111.9432 105.6632 109.5893 107.618 111.1877 111.7188 112.2402 103.2917 110.0413 107.9555 120.0027 120.0006 119.9962 119.9954 120.0097 119.9945 120.0048 120.0017 119.9934 112.5449 111.8775 109.4501 109.1364 106.3503 107.1969 109.6216 111.8062 112.4659 107.2743 106.4262 108.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 10 10 10 34 34 34 3 3 3 34 34 34 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 30 30 31 31 1 1 1 35 35 35 36 36 36 8 8 14 14 8 8 13 13 11 11 39 39 11 11 40 40 2 2 2 41 41 41 42 42 42 2 2 2 43 43 43 44 44 44 13 13 45 45 14 14 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 4 5 8 4 5 8 12 35 36 12 35 36 10 37 38 10 37 38 20 41 42 20 41 42 21 43 44 21 43 44 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 30 31 11 30 31 11 30 31 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 13 14 13 14 13 14 2 37 38 2 37 38 2 37 38 17 39 17 39 18 40 18 40 19 45 19 45 19 46 19 46 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 18 47 18 47 17 47 17 47 -58.1268 -179.5672 61.3947 -179.7035 58.856 -60.1821 178.876 -61.3653 61.8186 -59.5055 60.2532 -176.563 -178.4568 -60.8714 58.9115 59.0527 176.6381 -63.5791 57.3414 174.402 -65.5982 179.9986 -62.9408 57.059 -177.3413 -62.518 58.9074 60.0054 174.8287 -63.7459 -69.471 176.4691 60.0992 51.707 -62.3529 -178.7228 172.6209 58.561 -57.8089 70.0149 -53.5716 -172.572 -51.6174 -175.2039 65.7958 -172.5605 63.853 -55.1474 178.9651 56.9353 -62.3259 -61.1235 176.8467 57.5855 59.9941 -62.0358 178.703 -53.7524 68.1797 -174.9389 64.1656 -173.9023 -57.021 174.5824 -63.4855 53.3959 53.5783 175.1715 -68.0031 177.9813 -60.4255 56.3999 -68.0935 53.4996 170.3251 54.1552 176.0145 -67.1874 -67.8369 54.0224 170.8205 175.472 -62.6687 54.1294 -54.0595 -175.9144 67.3117 -175.6899 62.4552 -54.3187 67.6521 -54.2028 -170.9767 -89.9753 90.0011 33.0574 -146.9662 146.0853 -33.9383 179.2453 58.7932 -57.5342 54.8085 -65.6436 178.029 -63.288 176.2599 59.9325 179.9887 -1.0934 0.0126 178.9304 -179.984 0.9456 -0.0079 -179.0783 -0.0118 179.7495 -178.9531 0.8082 0.0024 -179.7859 179.0941 -0.6942 -75.6754 47.6354 166.3001 164.2931 -72.396 46.2687 48.6071 171.9179 -69.4174 166.9669 48.1385 -74.8501 47.0081 -71.8203 165.1911 -68.0387 173.1329 50.1444 0.0064 179.9075 -179.7548 0.1462 -0.0017 -179.9028 179.7866 -0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 318 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 15872 LenP2D= 49175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 110 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00032069 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.80562 2.78102 1.94290 2.80891 2.81281 2.81882 2.94333 2.94205 3.00495 2.91988 2.09095 2.09425 2.92352 2.09999 2.09188 2.92453 2.09242 2.09315 2.92403 2.09323 2.09149 2.86885 2.09569 2.09314 2.09232 2.09897 2.92519 2.10883 2.08887 2.68662 2.68658 2.08954 2.11576 2.67003 2.07373 2.66901 2.07365 2.91303 2.08610 2.11994 2.91125 2.08744 2.12101 2.67250 2.07161 2.67312 2.07159 2.07080 2.08762 2.08608 2.08972 2.08961 2.08648 2.08725 2.11000 1.94706 1.95646 1.96180 1.93807 1.95763 1.92577 1.86926 1.91731 1.89062 1.93550 1.92408 1.95886 1.88151 1.92707 1.90862 1.92967 1.85442 1.96924 1.90572 1.88835 1.92361 1.91156 1.86197 1.93331 1.90527 1.91760 1.90249 1.92465 1.87955 1.94021 1.91407 1.90584 1.92617 1.90001 1.87626 2.05098 1.85047 1.86220 1.91452 1.91066 1.86591 1.93221 1.92601 1.90541 1.92410 1.90874 1.86605 1.90987 2.00561 1.88169 1.87609 1.92312 1.86673 2.11274 2.11527 2.05515 1.97384 1.88814 1.95759 1.87738 1.90346 1.85803 2.11671 2.07935 2.08707 2.11633 2.07967 2.08714 1.98198 1.87423 1.94469 1.88304 1.91507 1.85921 1.99004 1.87236 1.93865 1.88512 1.91573 1.85575 2.09750 2.09151 2.09414 2.09819 2.09126 2.09371 2.08239 2.10051 2.10024 1.96834 1.91731 1.92174 1.88849 1.86965 1.89636 1.92025 1.91964 1.96946 1.89420 1.87018 1.88801 -1.07005 -3.12432 1.06914 2.85604 0.80177 -1.28796 2.91359 -1.25753 0.82189 -1.01627 1.09579 -3.10797 -2.78408 -0.70648 1.33754 1.29003 -2.91555 -0.87153 1.24002 -2.96292 -0.93317 -2.84466 -0.76441 1.26534 -2.86629 -0.77984 1.24143 1.20553 -2.99120 -0.96994 -1.05796 3.12234 1.10360 0.98311 -1.11978 -3.13852 3.09674 0.99386 -1.02488 1.11176 -1.03360 -3.05372 -0.96536 -3.11072 1.15234 -3.08605 1.05178 -0.96834 -3.13763 0.99847 -0.98611 -1.00421 3.13189 1.14731 1.08957 -1.05751 -3.04209 -1.01112 1.08387 3.14133 1.07601 -3.11218 -1.05473 3.11195 -1.07624 0.98122 0.97421 3.10906 -1.12239 3.10956 -1.03877 1.01297 -1.13028 1.00456 3.05630 0.97676 3.11176 -1.12538 -1.11990 1.01510 3.06115 3.10337 -1.04481 1.00123 -0.95740 -3.09352 1.14275 -3.08523 1.06184 -0.98507 1.14265 -0.99347 -3.04038 -1.60407 1.54513 0.51008 -2.62391 2.55237 -0.58162 2.93906 0.85525 -1.15315 0.75018 -1.33363 2.94116 -1.27805 2.92133 0.91293 3.13540 -0.01801 -0.01354 3.11624 -3.13546 0.01601 0.01349 -3.11822 0.00415 3.13787 -3.12557 0.00815 -0.00407 -3.13785 3.12761 -0.00617 -1.19181 0.91629 3.00415 3.01617 -1.15891 0.92894 0.99727 3.10537 -1.08996 2.98978 0.90408 -1.20581 0.91055 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0.00008 0.00009 0.00008 0.00024 0.00025 0.00025 0.00024 0.00025 0.00025 0.00019 0.00019 0.00019 0.00018 0.00017 0.00017 0.00011 0.00012 0.00010 0.00011 0.00012 0.00010 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00009 0.00010 0.00010 0.00010 0.00011 0.00009 0.00008 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00007 0.00005 0.00006 0.00005 0.00003 0.00004 0.00007 0.00005 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.80558 2.78100 1.94289 2.80891 2.81280 2.81882 2.94334 2.94205 3.00497 2.91987 2.09094 2.09425 2.92352 2.09999 2.09188 2.92454 2.09242 2.09315 2.92403 2.09322 2.09149 2.86885 2.09569 2.09314 2.09232 2.09898 2.92520 2.10883 2.08887 2.68665 2.68661 2.08954 2.11576 2.67007 2.07373 2.66906 2.07365 2.91303 2.08610 2.11994 2.91125 2.08744 2.12101 2.67253 2.07161 2.67316 2.07159 2.07080 2.08762 2.08608 2.08972 2.08961 2.08648 2.08726 2.11003 1.94709 1.95649 1.96181 1.93805 1.95764 1.92578 1.86928 1.91731 1.89061 1.93550 1.92408 1.95885 1.88151 1.92707 1.90862 1.92968 1.85442 1.96923 1.90572 1.88834 1.92361 1.91157 1.86197 1.93331 1.90527 1.91761 1.90248 1.92465 1.87955 1.94021 1.91407 1.90583 1.92617 1.90001 1.87626 2.05099 1.85046 1.86219 1.91453 1.91067 1.86591 1.93221 1.92601 1.90541 1.92410 1.90874 1.86605 1.90988 2.00562 1.88168 1.87608 1.92311 1.86672 2.11274 2.11527 2.05515 1.97383 1.88816 1.95757 1.87739 1.90347 1.85803 2.11671 2.07934 2.08707 2.11634 2.07966 2.08714 1.98198 1.87423 1.94469 1.88304 1.91508 1.85921 1.99005 1.87235 1.93865 1.88512 1.91573 1.85575 2.09750 2.09152 2.09414 2.09819 2.09126 2.09371 2.08239 2.10052 2.10024 1.96834 1.91731 1.92175 1.88848 1.86964 1.89637 1.92025 1.91964 1.96946 1.89420 1.87017 1.88800 -1.06991 -3.12418 1.06927 2.85606 0.80179 -1.28794 2.91354 -1.25756 0.82185 -1.01619 1.09588 -3.10789 -2.78384 -0.70623 1.33779 1.29027 -2.91530 -0.87128 1.24021 -2.96273 -0.93298 -2.84448 -0.76424 1.26551 -2.86618 -0.77972 1.24153 1.20564 -2.99109 -0.96984 -1.05795 3.12235 1.10362 0.98313 -1.11975 -3.13849 3.09676 0.99387 -1.02487 1.11175 -1.03361 -3.05372 -0.96538 -3.11074 1.15233 -3.08605 1.05178 -0.96834 -3.13753 0.99856 -0.98600 -1.00411 3.13198 1.14742 1.08966 -1.05743 -3.04200 -1.01114 1.08385 3.14130 1.07598 -3.11222 -1.05476 3.11193 -1.07627 0.98119 0.97421 3.10907 -1.12238 3.10957 -1.03876 1.01298 -1.13027 1.00458 3.05632 0.97677 3.11177 -1.12537 -1.11989 1.01512 3.06116 3.10338 -1.04479 1.00125 -0.95740 -3.09352 1.14275 -3.08524 1.06182 -0.98509 1.14264 -0.99348 -3.04040 -1.60408 1.54510 0.51006 -2.62394 2.55237 -0.58163 2.93913 0.85531 -1.15309 0.75024 -1.33359 2.94119 -1.27797 2.92138 0.91299 3.13539 -0.01802 -0.01354 3.11623 -3.13545 0.01602 0.01350 -3.11822 0.00415 3.13787 -3.12557 0.00815 -0.00407 -3.13785 3.12761 -0.00617 -1.19174 0.91636 3.00422 3.01625 -1.15884 0.92903 0.99735 3.10544 -1.08988 2.98984 0.90414 -1.20574 0.91061 -1.17510 2.99821 -1.10568 3.09180 0.98192 0.00567 3.13736 -3.12803 0.00366 -0.00572 -3.13741 3.12805 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002272 0.000242 0.001778 0.000321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.728922e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 3 10 34 12 15 16 4 5 8 6 22 23 7 24 25 9 26 27 9 28 29 11 30 31 32 33 12 35 36 13 14 37 38 17 39 18 40 20 41 42 21 43 44 19 45 19 46 47 48 49 50 51 52 53 1.4847 1.4717 1.0281 1.4864 1.4885 1.4917 1.5575 1.5569 1.5902 1.5451 1.1065 1.1082 1.5471 1.1113 1.107 1.5476 1.1073 1.1076 1.5473 1.1077 1.1068 1.5181 1.109 1.1076 1.1072 1.1107 1.5479 1.1159 1.1054 1.4217 1.4217 1.1057 1.1196 1.4129 1.0974 1.4124 1.0973 1.5415 1.1039 1.1218 1.5406 1.1046 1.1224 1.4142 1.0963 1.4146 1.0962 1.0958 1.1047 1.1039 1.1058 1.1058 1.1041 1.1045 -DE/DX = 0.0023|-DE/DX = 0.0013|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 10 12 12 15 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 9 9 26 5 5 5 9 9 28 3 3 3 11 11 30 6 6 6 7 7 32 1 1 1 12 12 35 8 8 13 2 2 2 10 10 37 11 11 17 11 11 18 2 2 2 20 20 41 2 2 2 21 21 43 13 13 19 14 14 19 17 17 18 15 15 15 48 48 49 16 16 16 51 51 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 34 34 15 16 16 4 5 8 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 11 30 31 30 31 31 7 32 33 32 33 33 12 35 36 35 36 36 13 14 14 10 37 38 37 38 38 17 39 39 18 40 40 20 41 42 41 42 42 21 43 44 43 44 44 19 45 45 19 46 46 18 47 47 48 49 50 49 50 50 51 52 53 52 53 53 120.8941 111.5582 112.097 112.4026 111.0433 112.1641 110.3386 107.1009 109.854 108.3247 110.8961 110.2418 112.2345 107.8028 110.4132 109.3557 110.562 106.2506 112.8289 109.1898 108.1945 110.2145 109.5242 106.6831 110.7706 109.1639 109.8705 109.0044 110.2743 107.6905 111.1657 109.668 109.1966 110.3613 108.8626 107.5018 117.5127 106.0244 106.6964 109.6939 109.4725 106.9088 110.7076 110.3522 109.172 110.2426 109.3626 106.9169 109.4275 114.9128 107.8128 107.4918 110.1866 106.9556 121.0509 121.1961 117.7516 113.0929 108.1826 112.1614 107.5661 109.0602 106.4575 121.2786 119.1378 119.5802 121.2569 119.1562 119.5845 113.5594 107.3854 111.4225 107.8904 109.7254 106.5249 114.0208 107.2782 111.0767 108.0094 109.763 106.3269 120.1779 119.835 119.9856 120.2174 119.8205 119.9605 119.3121 120.3506 120.3348 112.7774 109.854 110.1078 108.2025 107.123 108.6536 110.0222 109.987 112.8415 108.5295 107.1532 108.1748 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 10 10 10 34 34 34 3 3 3 34 34 34 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 30 30 31 31 1 1 1 35 35 35 36 36 36 8 8 14 14 8 8 13 13 11 11 39 39 11 11 40 40 2 2 2 41 41 41 42 42 42 2 2 2 43 43 43 44 44 44 13 13 45 45 14 14 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 4 5 8 4 5 8 12 35 36 12 35 36 10 37 38 10 37 38 20 41 42 20 41 42 21 43 44 21 43 44 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 30 31 11 30 31 11 30 31 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 13 14 13 14 13 14 2 37 38 2 37 38 2 37 38 17 39 17 39 18 40 18 40 19 45 19 45 19 46 19 46 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 18 47 18 47 17 47 17 -61.3094 -179.0104 61.257 163.6389 45.9379 -73.7947 166.9363 -72.0512 47.0909 -58.2282 62.7843 -178.0736 -159.516 -40.4782 76.6356 73.9135 -167.0487 -49.9349 71.0476 -169.7628 -53.4666 -162.9868 -43.7973 72.4989 -164.2263 -44.6813 71.1287 69.0718 -171.3833 -55.5733 -60.6166 178.8969 63.2316 56.3278 -64.1586 -179.824 177.4302 56.9438 -58.7216 63.6989 -59.221 -174.9654 -55.3112 -178.2312 66.0245 -176.8174 60.2627 -55.4817 -179.773 57.208 -56.4999 -57.5372 179.4438 65.736 62.428 -60.591 -174.2989 -57.933 62.1015 179.9847 61.6506 -178.3149 -60.4317 178.3019 -61.6637 56.2195 55.818 178.1358 -64.3083 178.1649 -59.5173 58.0387 -64.7605 57.5573 175.1133 55.9642 178.2909 -64.4794 -64.1655 58.1612 175.3909 177.8101 -59.8632 57.3665 -54.855 -177.2457 65.475 -176.7704 60.8389 -56.4404 65.4689 -56.9218 -174.201 -91.9064 88.5292 29.2255 -150.3388 146.2401 -33.3242 168.3958 49.0025 -66.0705 42.9823 -76.4111 168.5159 -73.2267 167.38 52.307 179.6453 -1.0317 -0.7758 178.5472 -179.6485 0.9173 0.7732 -178.661 0.238 179.7868 -179.082 0.4667 -0.2331 -179.7853 179.1987 -0.3535 -68.2859 52.4997 172.1249 172.8137 -66.4007 53.2246 57.1392 177.9247 -62.45 171.3017 51.7997 -69.0876 52.1705 -67.3315 171.7812 -63.3547 177.1433 56.256 0.3249 179.7574 -179.2231 0.2094 -0.3274 -179.76 179.2242 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4768933 0.1435485 0.1322972 -9.89887 -9.89814 -9.89492 -9.89468 -9.89466 -9.89329 -9.89141 -9.89076 -9.88017 -9.87476 -9.87405 -9.87349 -9.87328 -9.87230 -9.87155 -9.87023 -0.84990 -0.83506 -0.78246 -0.73978 -0.70647 -0.68923 -0.68059 -0.67500 -0.66453 -0.65220 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-0.50267 -0.13583 -0.43118 -0.13678 0.66299 -0.37413 -0.12105 0.08557 -0.25515 0.26839 -0.91253 -0.73348 1.09511 0.50289 -0.18569 0.98651 0.53293 -0.22456 -0.44947 0.61212 0.86743 -0.16684 0.60202 -0.08729 0.13650 -0.22823 -0.14313 0.01818 0.57472 0.75482 0.18168 0.44926 0.09920 0.21750 0.20528 0.14321 0.22283 0.22958 0.12001 0.04809 0.13312 -0.04276 -0.11422 -0.03077 0.17068 0.00846 0.00700 -0.02579 -0.06589 -0.01820 0.00171 -0.05985 0.03400 0.01018 -0.01203 0.09404 -0.09082 0.04174 -0.00448 0.00316 0.00642 0.00093 -0.00721 0.00469 0.00132 0.00670 0.01232 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.3955 0.0872 -0.0092 0.4051 -124.3651 -137.5097 -124.3779 0.1165 -1.0092 3.9347 4.3858 -8.7588 4.3730 0.1165 -1.0092 3.9347 -56.2900 -3.1835 11.4516 -19.3295 -3.0454 3.6359 -24.5603 -6.5704 -9.1157 -10.0294 -8302.1706 -2116.5589 -1238.9702 148.9097 -13.0131 44.9811 -0.3265 -10.8004 9.0837 -1869.4525 -1646.4610 -551.1911 45.0316 28.7587 35.3887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4580797 0.1294875 0.1192047 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= 262 262 262 262 263 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 15603 LenP2D= 47872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.09D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 261 261 261 261 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -850.978860810102 -851.134931627005 -0.156070816903 -851.467594470831 -0.332662843826 -851.470732046045 -0.003137575214 -851.476824802266 -0.006092756222 -851.477254024690 -0.000429222424 -851.477297401861 -0.000043377171 -851.477300259174 -0.000002857312 -851.477220628922 0.000079630251 -851.477221201472 -0.000000572550 -851.477221166654 0.000000034818 -851.477221242289 -0.000000075635 -851.477221243257 -0.000000000968 -851.477221243498 -0.000000000240 -851.477221243516 -0.000000000018 -851.477221243503 0.000000000012 -851.477221244 16 8.484288422621e+02 -5.487141733758e+03 2.032296588116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55609893e-01 3.43138069e-02 -3.60608083e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 7 7 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 1 1 1 1 0.004313474 0.010419109 -0.007041699 0.000260307 -0.004591210 -0.000483306 -0.004908257 -0.001051171 -0.001183236 -0.016627113 0.012086424 -0.007512600 -0.000492153 0.009664403 -0.005614435 0.011433052 0.001324974 -0.001437790 0.008360626 0.004712863 0.003639333 -0.021845589 -0.017418308 0.000436190 -0.000014824 0.003423649 -0.000919828 0.024803479 0.013877150 0.004172360 0.021400048 -0.000777563 0.013160695 -0.013187883 -0.002354160 0.003946803 -0.013107066 -0.000228174 0.008438713 -0.004715959 -0.008594007 -0.011283268 0.003069382 -0.013254019 0.013341068 0.001094635 -0.021300976 -0.007194678 -0.009215616 0.003109740 0.007992009 -0.001967057 -0.005154963 -0.010970557 -0.013574485 -0.002707489 -0.004085819 0.008572825 0.004617747 0.009699553 0.009603448 -0.001599633 -0.011167169 -0.008380713 -0.006288685 0.004382371 0.007078514 -0.004893053 0.001608549 0.002457536 -0.002711732 0.007810209 -0.005838494 -0.009602006 -0.000858480 0.006898938 0.003578252 0.002160054 -0.000425643 -0.001149681 -0.007847175 -0.005332559 0.004128069 0.004049202 0.006962273 0.002133936 0.000765872 0.001930372 0.004721424 0.006511528 0.009696007 0.001527546 -0.004406070 0.000468035 0.007016441 -0.003008043 -0.008169533 -0.002284156 -0.002594688 -0.000459476 0.003214625 0.011088822 -0.001371702 -0.013219610 -0.001156136 -0.004155962 -0.001581480 -0.007823485 0.004734203 -0.001081436 0.006313725 0.000947669 0.013607478 -0.002988253 0.003538117 0.002294433 0.004969364 0.006414935 -0.000918737 -0.001867594 0.000657271 -0.003971957 -0.007079281 0.005519231 0.013191568 -0.005917345 -0.009148750 0.003315291 0.003628360 0.002603338 0.014150729 -0.005101370 -0.005482361 0.001219484 0.004179779 -0.001537739 -0.003324773 -0.005914379 -0.006464738 -0.001743403 -0.001710971 -0.003305417 0.004024670 0.003908696 -0.004192916 -0.004392003 0.000138226 0.006748249 -0.000140849 0.002385324 -0.001012408 -0.000691522 -0.007000103 -0.001465443 -0.003537070 0.004712440 0.006833891 -0.000796184 0.000728512 0.024803479 0.007330863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.512164082352 -851.512164458319 -0.000000375968 -851.512163191937 0.000001266382 -851.512163515850 -0.000000323913 -851.512163492766 0.000000023084 -851.512163587209 -0.000000094443 -851.512163588486 -0.000000001277 -851.512163588841 -0.000000000355 -851.512163588821 0.000000000020 -851.512163589 9 8.468222978146e+02 -5.380305472715e+03 1.979901105820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367670. IVT= 247720 IEndB= 247720 NGot= 4160749568 MDV= 3450780199 LenX= 3450780199 LenY= 3450704682 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980393 -13.970746 -9.930370 -9.912748 -9.912010 -9.909399 -9.909321 -9.908298 -9.901050 -9.900947 -9.899896 -9.897757 -9.897560 -9.888556 -9.881528 -9.879587 -9.879312 -9.878730 -9.877638 -9.876791 -9.875828 -0.831566 -0.817548 -0.770531 -0.731601 -0.697451 -0.680945 -0.674141 -0.667811 -0.657105 -0.649372 -0.615016 -0.601548 -0.555728 -0.554740 -0.542267 -0.531984 -0.526002 -0.506021 -0.496113 -0.479291 -0.451067 -0.427213 -0.424209 -0.418275 -0.409018 -0.404431 -0.398461 -0.393954 -0.391487 -0.383245 -0.376431 -0.372248 -0.366748 -0.357002 -0.355717 -0.344477 -0.335622 -0.333899 -0.326884 -0.323580 -0.319087 -0.314348 -0.309846 -0.306549 -0.304991 -0.302243 -0.298625 -0.290012 -0.287668 -0.282752 -0.281960 -0.276777 -0.263846 -0.253124 -0.245117 -0.219736 -0.213231 -0.159440 -0.155283 -0.032415 -0.032111 0.065619 0.079133 0.081193 0.090061 0.091458 0.093270 0.102035 0.110188 0.115446 0.118148 0.119705 0.123028 0.126685 0.129414 0.132172 0.136426 0.140729 0.140902 0.143289 0.148636 0.153423 0.155784 0.157470 0.160492 0.163952 0.170516 0.176932 0.177142 0.179340 0.184922 0.187738 0.190095 0.194661 0.198102 0.202275 0.204072 0.209016 0.211084 0.212856 0.216697 0.219347 0.223271 0.227141 0.231602 0.237009 0.241981 0.245959 0.252641 0.255246 0.261220 0.272231 0.275369 0.279936 0.281730 0.288227 0.295442 0.301699 0.304666 0.307038 0.316621 0.318153 0.323973 0.330097 0.335227 0.336860 0.342160 0.354038 0.356607 0.357340 0.372036 0.374049 0.376730 0.379627 0.386606 0.390716 0.394807 0.404305 0.410243 0.414459 0.416712 0.425972 0.429785 0.436196 0.448451 0.452172 0.458428 0.461017 0.469216 0.472626 0.479738 0.490342 0.499030 0.505321 0.512545 0.523593 0.529621 0.534570 0.547496 0.554922 0.583173 0.591642 0.608229 0.621063 0.626730 0.633629 0.655479 0.671699 0.687159 0.691422 0.702734 0.730814 0.760973 0.772838 0.787570 0.802441 0.813005 0.831813 0.853015 0.878344 0.888969 0.895175 0.912560 0.917665 0.929710 0.933280 0.944119 0.947316 0.964776 0.978879 0.985156 0.996321 1.013428 1.022400 1.033897 1.035953 1.041176 1.049503 1.063175 1.067591 1.078960 1.087959 1.095393 1.106094 1.108150 1.114499 1.128392 1.139955 1.154977 1.161687 1.167493 1.176105 1.195717 1.213189 1.219525 1.235504 1.258439 1.271242 1.283316 1.304527 1.318610 1.322982 1.353667 1.374923 1.389865 1.407760 1.430739 1.454658 1.496401 1.514288 1.539998 1.615122 22.340888 22.489231 22.513099 22.551564 22.559485 22.568448 22.575272 22.622136 22.629691 22.644487 22.652510 22.654224 22.670292 22.680271 22.689064 22.700360 22.715290 22.727339 22.787559 31.550171 31.570050 22.049820 22.047799 15.961283 15.958961 15.959039 15.958728 15.956940 15.955571 15.955927 15.955712 15.956327 15.954758 15.954767 15.955568 15.956619 15.957081 15.957126 15.956579 15.958646 15.958041 15.957961 1.682172 1.696104 1.484810 1.402420 1.456552 1.389045 1.478841 1.590603 1.397486 1.524377 1.550608 1.463139 1.367024 1.394403 1.397725 1.446559 1.460173 1.354887 1.347242 1.205617 1.022702 1.127823 1.093163 1.056447 1.132776 1.248084 1.162922 1.007943 1.147944 1.077350 1.043813 1.080141 1.190181 1.182790 1.225870 1.210811 1.141407 1.178690 1.117952 1.123796 1.172327 1.163013 1.154456 1.148672 1.222405 1.290423 1.275193 1.375441 1.297830 1.284601 1.214141 1.319097 1.123957 1.343067 1.337805 1.139461 1.223242 1.663171 1.717202 1.384924 1.411210 1.171233 1.142421 1.093178 1.299136 1.078920 1.154415 1.324651 1.174444 1.307395 1.116115 1.355074 1.122762 1.162427 1.194146 1.133665 1.131927 1.219255 1.291198 0.943455 1.177856 1.015252 1.125120 1.129555 1.041876 1.284591 1.130169 1.303680 1.300997 1.263315 1.278210 1.055550 1.088058 1.266312 1.207863 1.234457 1.311607 1.411787 1.444055 1.307173 1.283062 1.360289 1.436607 1.327948 1.258821 1.317470 1.245588 1.325497 1.384951 1.503662 1.424226 1.317281 1.338147 1.464718 1.546666 1.323729 1.378761 1.525049 1.229197 1.379535 1.420652 1.404039 1.441912 1.510444 1.873160 1.431160 1.617360 1.856205 1.808776 1.874401 1.803036 2.029327 1.761190 1.854809 1.633574 1.836927 1.956925 1.907994 2.017550 2.129584 1.975138 1.907147 2.121066 2.080926 2.014459 2.260232 2.346668 2.277751 2.230055 2.255346 1.867959 2.037622 2.110708 2.109497 2.222782 2.117702 2.257966 2.111937 2.094656 1.895529 2.005497 1.917006 2.041844 2.123713 3.207438 2.051563 1.853287 2.024083 2.136578 2.341917 2.320777 2.251398 1.867737 2.179991 2.261161 2.272823 2.411786 2.425638 2.700946 2.876480 2.816512 2.999326 3.003803 2.966085 2.972904 2.946575 3.022559 2.914845 2.806286 2.915200 3.006101 2.973844 2.898653 2.955083 2.898912 2.971723 2.696132 2.955948 2.841347 2.768817 2.647344 2.675975 2.639605 2.702693 2.656111 2.614130 2.557734 2.748332 2.670795 2.594433 2.631508 2.733927 2.720120 2.698986 2.667164 2.829667 2.712606 2.735136 2.723751 2.778132 2.945368 2.816346 2.795321 2.734064 2.915725 2.901194 2.955618 3.019959 2.972484 3.128670 3.739679 3.719574 57.408350 57.417048 57.405760 57.411321 57.406672 57.410466 57.409214 57.410774 57.411727 57.379925 57.383821 57.396562 57.385184 57.388520 57.376033 57.385025 57.393025 57.393453 57.381695 80.072046 80.071694 8.468222978146D+02 PT51861.300S Mon May 1 20:36:08 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15927 0.83103 0.81705 0.81558 0.91930 1.16458 0.98112 0.10158 0.41614 0.15706 1.15944 0.83085 0.83233 0.76711 0.91742 1.14537 0.93317 0.08614 0.34373 0.09220 1.17447 0.81397 0.73099 0.50290 0.77686 0.86197 0.87966 -0.09142 -0.06803 0.01192 1.17428 0.81414 0.72079 0.65809 0.91864 0.88326 0.86270 0.23708 0.11548 0.10704 1.17429 0.81411 0.72077 0.66009 0.90895 0.86043 0.88981 0.23846 0.06346 0.18075 1.17429 0.81422 0.72159 0.63915 0.90794 0.84840 0.89967 0.17499 0.05340 0.15369 1.17429 0.81423 0.72218 0.62910 0.92206 0.86734 0.86592 0.18546 0.11415 0.09118 1.17428 0.81402 0.71804 0.73321 0.87115 0.88613 0.91373 0.11502 0.15466 0.25971 1.17431 0.81426 0.72368 0.62406 0.89733 0.89344 0.85891 0.17734 0.15002 0.07919 1.17431 0.81422 0.73026 0.63139 0.83468 0.88283 0.91847 0.04942 0.15397 0.19812 1.17442 0.81394 0.75593 0.39831 0.90359 0.78029 0.88929 -0.16659 0.13536 -0.19075 1.17435 0.81410 0.73101 0.64165 0.83022 0.85878 0.93484 0.05141 0.14829 0.17614 1.17440 0.81404 0.75201 0.55158 0.91454 0.79046 0.90568 0.04374 0.24851 0.21185 1.17439 0.81402 0.75158 0.55363 0.92461 0.79085 0.89611 0.11406 0.22167 0.16093 1.17435 0.81424 0.73325 0.61279 0.82745 0.92618 0.86910 0.10846 0.17329 0.06325 1.17435 0.81423 0.73324 0.61538 0.93081 0.90049 0.78997 0.14215 0.12704 0.06864 1.17442 0.81414 0.75467 0.52375 0.92290 0.78044 0.90013 0.08303 0.20682 0.08234 1.17442 0.81414 0.75455 0.52510 0.91309 0.78529 0.90555 -0.00533 0.23238 0.14597 1.17441 0.81418 0.75398 0.53551 0.93062 0.78654 0.88679 0.13367 0.21066 0.01850 1.17426 0.81434 0.72670 0.67905 0.91625 0.92396 0.86461 0.22327 0.23750 0.12983 1.17425 0.81435 0.72593 0.68134 0.90683 0.88472 0.91514 0.20404 0.17129 0.22045 0.51431 0.25332 0.51680 0.29991 0.51494 0.30412 0.51427 0.25369 0.51179 0.27496 0.51518 0.30049 0.51515 0.30037 0.51230 0.27724 0.51272 0.29265 0.51394 0.26294 0.51577 0.28693 0.51360 0.29960 0.50750 0.25861 0.51255 0.27868 0.51992 0.27548 0.51770 0.29933 0.51040 0.29374 0.51686 0.25240 0.51682 0.25241 0.51859 0.27662 0.51172 0.31217 0.51952 0.27510 0.51113 0.31249 0.51651 0.26106 0.51654 0.26086 0.51616 0.25723 0.51332 0.27905 0.50853 0.26232 0.50969 0.27949 0.50968 0.27946 0.50838 0.26223 0.51313 0.27712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N 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 H H H H -0.362726 -0.107790 0.406723 -0.491501 -0.511129 -0.387338 -0.385919 -0.639953 -0.392535 -0.387668 0.506210 -0.360786 -0.406802 -0.401861 -0.302356 -0.296298 -0.242647 -0.245152 -0.244861 -0.689764 -0.698341 0.232372 0.183292 0.180937 0.232039 0.213247 0.184324 0.184481 0.210451 0.194625 0.223118 0.197298 0.186803 0.233889 0.208771 0.204606 0.182971 0.195853 0.230743 0.230769 0.204788 0.176110 0.205388 0.176383 0.222429 0.222593 0.226610 0.207632 0.229149 0.210826 0.210865 0.229388 0.209747 0.00000 2.99789333e-01 1.20749654e-01 3.19798649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7620 0.3069 0.0813 0.8255 -123.5724 -137.3072 -124.9637 1.2421 -0.9648 4.7136 5.0420 -8.6928 3.6507 1.2421 -0.9648 4.7136 -43.6560 4.1571 13.4484 -10.5999 -7.0470 4.5068 -19.6283 -5.5085 -7.5076 -7.7535 -9210.1642 -2258.2606 -1257.3026 37.3743 42.0213 -123.1245 5.9010 47.1080 13.4924 -2067.6565 -1791.1428 -576.3099 60.3269 58.1444 -14.0507 0 -851.5121636 8.263E-9 4.641E-4 3.7486386,-6.4628696,2.714231,0.9235055,-0.7172978,3.5044144 C01 [X(C19H32N2)] 0.2997893 0.1207497 0.0319799 @ 0.001738129 0.002123013 0.000341213 -0.000162629 -0.000085097 -0.001120090 -0.003101054 -0.001195326 -0.000776585 0.000406180 -0.000114661 0.000903327 0.000207956 -0.000506932 -0.000153081 -0.000012293 0.000293604 0.000119365 0.000332353 0.000137721 -0.000360852 0.001310961 0.001306617 -0.000431817 -0.000161022 -0.000449732 0.000115810 0.000655520 -0.001020898 -0.000689912 -0.001181254 -0.000009245 0.000075151 -0.000466616 0.000421766 0.000037867 0.000419790 -0.000010623 -0.000062643 0.000481361 0.000037514 0.000145219 0.000351376 0.000249144 0.000249452 0.000117803 0.000328298 0.000016628 0.000008093 -0.000010196 -0.000049760 -0.000163781 -0.000036819 -0.000036444 0.000124822 0.000010464 -0.000010138 0.000005405 0.000080661 0.000026823 0.000075780 -0.000282903 0.000082654 -0.000167302 0.000079087 -0.000174135 0.000101550 -0.000030539 -0.000117465 0.000024572 0.000120534 0.000166822 0.000021556 0.000248676 0.000100456 -0.000035980 -0.000038537 -0.000192092 -0.000097945 -0.000090087 -0.000157657 -0.000219680 0.000023621 0.000056019 -0.000139847 0.000020647 0.000083554 -0.000181869 -0.000355853 0.000208661 -0.000213562 -0.000312748 -0.000071428 0.000147226 0.000108626 0.000039415 0.000030243 0.000138734 -0.000043850 -0.000190035 -0.000300826 0.000663212 -0.000129455 0.000269549 0.000310062 0.000448034 -0.000378321 0.000172471 0.000364399 -0.000333517 0.000505098 -0.000495080 -0.000101942 0.000239101 -0.000068335 0.000077067 -0.000002127 -0.000060681 -0.000002313 -0.000057808 0.000191145 -0.000055941 -0.000177572 -0.000023241 -0.000068863 0.000045986 -0.000086505 0.000014989 -0.000128812 0.000115685 -0.000253812 0.000021652 0.000037586 0.000006005 0.000000124 0.000028570 0.000017757 0.000006931 -0.000007571 -0.000003069 0.000006049 -0.000410042 0.000008290 -0.000298607 0.000069295 -0.000148425 0.000135348 0.000135922 -0.000061573 -0.000062723 -0.000072436 0.000068257 -0.000085576 -0.000061982 -0.000094543 0.000011405 -0.000041114 0.000162705 0.000375298 256.2166999999999 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030445 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21969.inp" -scrdir="/scratch/" chk=000030445-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 000030445 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 14 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003102 0.000463 0.138345 0.023781 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.292694e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.0699079449 274 632 274 80 80 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 53 53 53 1.00e+00 60 F C19H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,15,16,19,9,17,18,6,7,13,14,4,5,10,12,8,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,7.3,8.3,11.3,12.3,18.3/rA:53NNCCCCCCCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s8;s2s10;s11;s11;s2;s2;s13;s14;s17s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4580797 0.1294875 0.1192047 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= 18145 NPrTT= 89790 LenC2= 15603 LenP2D= 47872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.09D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 261 261 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -851.051934422154 -851.194778602811 -0.142844180657 -851.504781905193 -0.310003302382 -851.506816896620 -0.002034991427 -851.511977688263 -0.005160791643 -851.512092140309 -0.000114452046 -851.512115764073 -0.000023623765 -851.512199793634 -0.000084029561 -851.512199805706 -0.000000012072 -851.512200235432 -0.000000429726 -851.512200351703 -0.000000116271 -851.512200378933 -0.000000027230 -851.512200379555 -0.000000000622 -851.512200379622 -0.000000000067 -851.512200379637 -0.000000000015 -851.512200380 15 8.468221057080e+02 -5.380305350680e+03 1.979901136647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368134. IVT= 248184 IEndB= 248184 NGot= 4160749568 MDV= 3450779735 LenX= 3450779735 LenY= 3450704218 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= 37675 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135272. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.43D+02 7.54D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 7.19D+01 2.46D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.96D-01 5.61D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.85D-05 6.77D-04. 65 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.07D-08 1.19D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.72D-13 7.41D-08. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.09D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 705 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.813 12.590 185.579 -0.567 16.108 198.547 418.693 21.807 293.690 -1.420 46.563 359.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4170.800S Mon May 1 20:45:19 2017 -13.98039 -13.97073 -9.93037 -9.91275 -9.91201 -9.90940 -9.90932 -9.90830 -9.90105 -9.90095 -9.89990 -9.89776 -9.89756 -9.88856 -9.88153 -9.87959 -9.87931 -9.87873 -9.87764 -9.87680 -9.87583 -0.83157 -0.81755 -0.77053 -0.73161 -0.69745 -0.68094 -0.67414 -0.66781 -0.65710 -0.64937 -0.61501 -0.60155 -0.55573 -0.55474 -0.54227 -0.53198 -0.52600 -0.50602 -0.49611 -0.47929 -0.45107 -0.42721 -0.42421 -0.41828 -0.40902 -0.40443 -0.39846 -0.39395 -0.39149 -0.38325 -0.37643 -0.37225 -0.36675 -0.35700 -0.35572 -0.34448 -0.33562 -0.33390 -0.32688 -0.32358 -0.31909 -0.31435 -0.30984 -0.30655 -0.30499 -0.30224 -0.29862 -0.29001 -0.28767 -0.28275 -0.28196 -0.27678 -0.26385 -0.25312 -0.24512 -0.21973 -0.21323 -0.15943 -0.15528 -0.03241 -0.03211 0.06562 0.07913 0.08120 0.09006 0.09146 0.09327 0.10203 0.11019 0.11545 0.11815 0.11971 0.12303 0.12669 0.12942 0.13217 0.13643 0.14073 0.14090 0.14329 0.14864 0.15342 0.15578 0.15747 0.16050 0.16395 0.17052 0.17693 0.17714 0.17934 0.18492 0.18774 0.19009 0.19466 0.19810 0.20228 0.20407 0.20902 0.21108 0.21286 0.21670 0.21935 0.22327 0.22714 0.23160 0.23701 0.24198 0.24596 0.25264 0.25525 0.26122 0.27223 0.27537 0.27994 0.28173 0.28823 0.29544 0.30170 0.30466 0.30704 0.31662 0.31816 0.32398 0.33010 0.33523 0.33686 0.34216 0.35404 0.35660 0.35734 0.37204 0.37405 0.37673 0.37963 0.38661 0.39071 0.39481 0.40431 0.41024 0.41446 0.41670 0.42597 0.42978 0.43619 0.44845 0.45216 0.45842 0.46102 0.46922 0.47261 0.47974 0.49034 0.49903 0.50532 0.51254 0.52359 0.52962 0.53457 0.54749 0.55492 0.58317 0.59164 0.60821 0.62106 0.62672 0.63363 0.65546 0.67170 0.68715 0.69140 0.70273 0.73081 0.76098 0.77284 0.78757 0.80242 0.81302 0.83181 0.85302 0.87834 0.88896 0.89517 0.91256 0.91767 0.92971 0.93328 0.94412 0.94731 0.96478 0.97888 0.98515 0.99632 1.01343 1.02240 1.03390 1.03595 1.04118 1.04951 1.06318 1.06759 1.07896 1.08796 1.09539 1.10609 1.10815 1.11450 1.12839 1.13995 1.15497 1.16169 1.16749 1.17610 1.19572 1.21318 1.21952 1.23550 1.25844 1.27124 1.28332 1.30453 1.31861 1.32299 1.35367 1.37493 1.38986 1.40776 1.43074 1.45466 1.49640 1.51429 1.53999 1.61513 22.34089 22.48923 22.51310 22.55156 22.55949 22.56845 22.57527 22.62213 22.62969 22.64449 22.65251 22.65422 22.67029 22.68027 22.68906 22.70036 22.71529 22.72734 22.78756 31.55017 31.57006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N 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 H H H H -0.362711 -0.107820 0.406640 -0.491505 -0.511228 -0.387470 -0.385937 -0.640033 -0.392413 -0.387584 0.506143 -0.360758 -0.406700 -0.401822 -0.302403 -0.296278 -0.242629 -0.245171 -0.244864 -0.689706 -0.698293 0.232415 0.183280 0.180959 0.232088 0.213289 0.184349 0.184488 0.210467 0.194650 0.223124 0.197281 0.186800 0.233890 0.208761 0.204588 0.182962 0.195857 0.230723 0.230757 0.204787 0.176105 0.205375 0.176379 0.222425 0.222596 0.226608 0.207620 0.229132 0.210817 0.210855 0.229377 0.209738 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 N N C C C C C C C C C C C C C C C C C C C -0.128821 -0.107820 0.406640 -0.075810 -0.098181 0.010167 0.009017 -0.222260 -0.008332 0.025764 0.506143 0.018062 -0.175977 -0.171065 0.078490 0.085476 -0.020204 -0.022575 -0.018256 -0.042136 -0.048323 0.00000 3.01101969e-01 1.17607999e-01 3.18522387e-02 2.73813483e+02 1.25900266e+01 1.85579098e+02 -5.67110547e-01 1.61083310e+01 1.98547243e+02 -22.5541 -8.3121 0.0007 0.0008 0.0010 3.7926 13.5396 15.9467 22.5346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5713 15.6318 22.2601 28.1300 53.3978 64.8087 67.0354 67.8975 77.3155 109.1393 136.8729 159.0075 190.6348 209.8860 225.6543 228.6418 240.3719 257.0345 287.9276 294.5402 309.3691 350.9296 355.6292 403.2895 405.5107 412.6780 433.0590 445.0571 462.7040 489.9456 503.6275 514.2678 567.8162 598.5447 618.3712 622.7238 703.8126 705.0357 750.9483 762.5432 779.0805 796.7113 797.2207 805.4059 825.3656 838.0931 850.7772 855.7760 861.6454 910.2239 917.7131 924.9961 942.7566 948.4646 967.9518 972.8847 989.7301 990.2250 997.0782 1027.4587 1039.9861 1043.6278 1054.6432 1064.0722 1071.7082 1075.2806 1084.1940 1087.1758 1089.2575 1098.3993 1111.5094 1126.0427 1146.4040 1151.1277 1170.7121 1174.2883 1181.6944 1188.8613 1197.9004 1216.6239 1227.0569 1254.7195 1259.7182 1263.2915 1277.3234 1284.4946 1286.3305 1291.7469 1316.4212 1316.6860 1328.4345 1334.2946 1340.2441 1343.3019 1345.4559 1358.3855 1364.8387 1374.6395 1379.9159 1381.9345 1386.5642 1388.6129 1439.7807 1449.9916 1455.0119 1461.1263 1464.7811 1465.6515 1467.6561 1468.8720 1470.4669 1472.1489 1475.4550 1477.4023 1482.1989 1486.0858 1488.5319 1494.9255 1497.5281 1588.1111 1611.9766 2831.5230 2841.3975 2865.3295 2897.6446 2954.1722 2960.6392 2970.8441 2974.7944 2985.2628 2985.5216 2986.2589 2987.1837 3018.2018 3023.5859 3026.6509 3030.2591 3031.7709 3035.2082 3042.2650 3043.7310 3045.0379 3052.7827 3077.1186 3080.1018 3092.3651 3093.0061 3112.9880 3113.7130 3130.3447 3140.1506 3160.1181 3441.9798 2.1552 3.1945 3.5081 3.6856 2.8603 1.9546 3.5558 2.1195 3.3026 2.9169 3.0939 2.0696 2.6128 1.7164 1.8538 2.9960 1.9925 2.1663 2.3672 2.4862 2.1971 2.0691 2.0182 2.5322 2.7591 2.4625 3.0133 2.8052 2.8613 2.4184 2.0712 2.4425 2.3195 2.5065 6.2100 2.7232 3.0293 1.6868 2.6361 2.0004 1.5185 1.1815 1.2173 1.1739 3.2830 2.8522 1.3645 1.7187 1.6487 1.5180 1.8460 1.5739 2.1883 1.7467 2.3327 1.3860 4.9892 1.3846 2.3223 2.1974 2.8725 2.2977 1.7689 2.4186 1.7420 1.9446 2.2649 1.5277 2.0401 1.6175 2.3847 1.7902 1.4347 1.3694 1.0575 2.7155 1.7508 1.1217 2.3255 2.4955 1.5938 1.4141 1.3486 1.3315 1.2321 1.1170 1.2222 1.3406 1.4927 1.3836 1.2968 1.4218 1.4020 1.4018 1.4002 1.4716 1.3141 1.3272 1.6454 3.7022 1.2368 1.2353 2.1672 1.0973 1.1436 1.0762 1.0864 1.1053 1.0636 1.0848 1.0577 1.0668 1.0676 1.1381 2.1778 1.1262 1.0650 1.0746 1.0800 5.9081 6.1069 1.0726 1.0719 1.0702 1.0695 1.0634 1.0626 1.0593 1.0606 1.0589 1.0374 1.0634 1.0359 1.0862 1.0973 1.0959 1.1004 1.1001 1.0870 1.0920 1.0869 1.0994 1.1015 1.0979 1.0971 1.1002 1.1003 1.0858 1.0872 1.0910 1.0959 1.1014 1.0738 0.0006 0.0005 0.0010 0.0017 0.0048 0.0048 0.0094 0.0058 0.0116 0.0205 0.0342 0.0308 0.0559 0.0445 0.0556 0.0923 0.0678 0.0843 0.1156 0.1271 0.1239 0.1501 0.1504 0.2426 0.2673 0.2471 0.3330 0.3274 0.3609 0.3420 0.3095 0.3806 0.4406 0.5291 1.3991 0.6222 0.8841 0.4940 0.8759 0.6853 0.5430 0.4418 0.4558 0.4487 1.3177 1.1803 0.5819 0.7416 0.7212 0.7410 0.9160 0.7934 1.1459 0.9258 1.2877 0.7729 2.8795 0.7999 1.3603 1.3668 1.8305 1.4745 1.1592 1.6134 1.1788 1.3247 1.5686 1.0639 1.4262 1.1498 1.7358 1.3374 1.1110 1.0691 0.8539 2.2062 1.4405 0.9341 1.9661 2.1763 1.4139 1.3116 1.2609 1.2520 1.1844 1.0858 1.1915 1.3180 1.5240 1.4133 1.3484 1.4914 1.4837 1.4903 1.4935 1.5998 1.4423 1.4776 1.8459 4.1657 1.4009 1.4035 2.6470 1.3593 1.4265 1.3537 1.3734 1.3989 1.3498 1.3790 1.3474 1.3622 1.3693 1.4636 2.8190 1.4653 1.3903 1.4150 1.4270 8.7793 9.3495 5.0668 5.0990 5.1769 5.2906 5.4678 5.4879 5.5082 5.5301 5.5599 5.4481 5.5874 5.4460 5.8299 5.9107 5.9148 5.9536 5.9578 5.9000 5.9549 5.9327 6.0063 6.0481 6.1249 6.1324 6.1985 6.2020 6.1992 6.2102 6.2988 6.3667 6.4801 7.4954 0.4467 0.1444 0.0862 0.0571 0.0747 0.6318 0.0342 0.0935 0.1980 0.6211 1.1125 0.1406 0.8900 0.9647 0.4799 1.1670 1.4762 1.7587 1.2534 1.4468 0.5587 0.8979 1.0876 1.6997 1.3019 3.9299 3.2333 7.0503 3.5724 2.7084 3.5517 45.2460 6.5524 58.6438 0.2014 26.8246 1.0463 56.7968 4.1799 31.7209 2.1188 5.7852 6.2474 1.1922 3.1060 1.6982 0.3279 5.2481 3.7980 3.7965 1.0564 5.7799 22.8221 2.7963 1.3284 0.0578 0.0660 0.0143 6.6366 8.6866 0.1033 8.9656 13.5272 35.1590 18.8557 8.6845 11.2200 16.2474 20.6283 5.6055 7.1397 29.5039 9.2446 2.2761 0.5255 68.1844 16.8242 1.0723 44.8319 2.5012 14.9783 5.2544 3.5656 6.3869 4.1245 1.1215 20.9869 4.8821 25.7549 10.1283 0.4848 1.5028 1.1690 16.5571 4.6899 5.1320 3.7994 3.3240 5.8065 1.5839 15.9913 21.3177 6.2415 3.4788 19.4619 1.7163 4.5857 1.1716 17.1243 6.0494 3.9169 5.2156 6.6534 28.1874 19.0255 0.4856 9.5293 7.9017 12.3436 1.5563 19.0267 38.7192 134.6750 93.8063 106.3165 33.8955 37.0402 32.9910 44.9755 68.1230 54.7603 6.5129 31.5648 2.3103 19.5399 62.5687 9.3792 28.5457 23.3119 63.3958 13.6861 3.9915 126.8224 44.3580 81.6944 51.0667 33.4959 11.2790 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