Gaussian 09 GINC-KIMIK2065 CBGUSER 000181917 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.1538999999998 0 1 AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30613.inp" -scrdir="/scratch/" chk=000181917.chk nprocshared=4 mem=3GB #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 000181917 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 17 19 19 21 17 24 13 38 14 44 18 45 20 46 21 47 22 48 26 49 26 50 13 14 17 27 15 23 16 28 16 29 30 31 32 33 20 21 25 22 34 22 35 26 36 24 37 39 40 41 42 43 1.4331 1.4525 1.4001 1.4575 1.4714 1.3826 1.4347 0.9933 1.4443 0.9763 1.4339 0.9844 1.4291 0.9896 1.4028 1.0023 1.4183 0.9911 1.3938 1.0107 1.4136 0.9969 1.5689 1.5333 1.5145 1.1228 1.5404 1.4947 1.5524 1.1066 1.5457 1.1043 1.1024 1.1026 1.1039 1.1049 1.557 1.5566 1.5182 1.5552 1.1119 1.5425 1.119 1.5722 1.1202 1.3411 1.083 1.0885 1.0989 1.0989 1.0995 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 17 13 14 18 20 21 22 26 26 13 13 13 14 14 17 4 4 4 12 12 15 5 5 5 12 12 16 13 13 13 16 16 29 14 14 14 15 15 31 1 1 1 3 3 12 6 6 6 20 20 21 1 1 1 2 2 22 7 7 7 18 18 22 2 2 2 8 8 18 9 9 9 19 19 20 13 13 24 3 3 23 18 18 18 40 40 41 10 10 10 11 11 21 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 21 24 38 44 45 46 47 48 49 50 14 17 27 17 27 27 12 15 23 15 23 23 12 16 28 16 28 28 16 29 30 29 30 30 15 31 32 31 32 32 3 12 33 12 33 33 20 21 25 21 25 25 2 22 34 22 34 34 18 22 35 22 35 35 8 18 26 18 26 26 19 20 36 20 36 36 24 37 37 23 39 39 40 41 42 41 42 42 11 21 43 21 43 43 117.5147 121.7095 120.1799 110.868 110.9553 110.6701 108.7687 109.9252 110.5632 111.938 111.1939 103.4437 108.478 108.9299 119.7107 107.5859 108.2811 110.8213 109.1299 104.3 102.8163 107.9049 121.7961 105.792 110.157 108.4115 104.2581 113.8227 114.0536 105.1838 110.5243 111.3831 111.8494 111.5845 106.4124 107.6558 110.8657 110.3933 110.8839 110.7032 106.3717 100.3253 106.9327 113.5169 110.3737 106.5992 117.7119 102.9339 108.0602 111.174 108.6409 113.8523 111.694 107.8997 102.9142 110.014 117.8275 103.7006 114.3399 108.9771 104.9754 109.5309 110.9543 110.0333 112.2092 101.8791 110.6626 111.1809 107.9168 108.3409 115.8442 107.6543 112.0508 102.7715 112.7967 111.2042 109.9114 118.1175 118.4389 123.3096 124.7609 106.5382 128.6996 111.6478 111.6111 111.0359 105.7355 107.8973 108.6882 111.219 113.6275 106.2994 107.0677 106.6092 111.8482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 D157 D158 D159 19 19 19 17 17 17 21 21 21 19 19 19 24 24 24 17 17 38 38 38 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 14 14 14 17 17 17 27 27 27 13 13 13 17 17 17 27 27 27 13 13 13 14 14 14 27 27 27 4 4 4 12 12 12 23 23 23 4 4 12 12 15 15 5 5 5 12 12 12 28 28 28 13 13 13 29 29 29 30 30 30 6 6 6 21 21 21 25 25 25 6 6 6 20 20 20 25 25 25 6 6 6 20 20 20 21 21 21 1 1 1 2 2 2 34 34 34 7 7 7 18 18 18 35 35 35 2 2 2 8 8 8 18 18 18 13 13 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 17 17 17 19 19 19 19 19 19 21 21 21 17 17 17 24 24 13 13 13 14 14 14 18 18 18 20 20 20 21 21 21 22 22 22 26 26 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 24 24 24 24 3 12 33 2 22 34 1 22 34 8 18 26 1 12 33 23 39 12 15 23 12 16 28 20 21 25 18 22 35 2 18 26 19 20 36 11 21 43 10 21 43 4 15 23 4 15 23 4 15 23 5 16 28 5 16 28 5 16 28 1 3 33 1 3 33 1 3 33 16 29 30 16 29 30 16 29 30 24 37 24 37 24 37 15 31 32 15 31 32 15 31 32 14 31 32 14 31 32 14 31 32 7 22 35 7 22 35 7 22 35 2 8 26 2 8 26 2 8 26 40 41 42 40 41 42 40 41 42 9 20 36 9 20 36 9 20 36 9 19 36 9 19 36 9 19 36 10 11 43 10 11 43 10 11 43 3 39 3 39 -109.2082 135.6174 4.1178 78.4352 -156.3009 -34.0559 84.4328 -31.42 -158.892 158.8155 44.2767 -85.9475 -134.3426 -21.7945 107.1329 -5.9585 174.4307 51.1395 -61.3867 167.012 175.4864 -72.3985 53.0379 165.3908 -79.7848 43.1212 63.0428 -178.0458 -57.3785 67.0676 -176.3826 -50.2366 -63.0585 61.5257 179.468 53.8713 -67.0261 169.5294 -51.6252 73.0516 -167.0921 -75.1874 41.305 171.1985 52.9218 169.4142 -60.6922 170.5832 -72.9244 56.9692 81.6686 -34.5222 -159.406 -39.1017 -155.2925 79.8237 -163.1385 80.6706 -44.2131 162.0822 53.8465 -68.7892 -79.6939 172.0704 49.4347 44.0078 -64.2279 173.1363 86.1893 -34.6991 -152.7716 -31.5049 -152.3933 89.5342 -152.3018 86.8098 -31.2627 -82.692 93.2402 35.2024 -148.8654 153.5337 -30.534 -97.9544 140.6007 22.9856 15.1494 -106.2956 136.0894 139.8857 18.4408 -99.1743 10.5827 132.0163 -110.1628 130.5974 -107.969 9.8519 -110.3243 11.1092 128.9301 -71.0334 173.8605 49.0782 174.5626 59.4566 -65.3257 49.4143 -65.6917 169.526 -167.5952 81.7252 -39.8801 -56.5896 -167.2692 71.1254 69.8162 -40.8634 -162.4688 -171.199 -53.0954 68.3448 73.0975 -168.7989 -47.3587 -50.4084 67.6952 -170.8646 36.7867 -87.3473 148.6448 155.3151 31.1811 -92.8268 -82.4952 153.3708 29.3628 74.6519 -163.668 -38.951 -167.774 -46.0939 78.6231 -44.2304 77.4497 -157.8333 63.2381 -59.9618 -176.4012 174.4018 51.2019 -65.2375 -64.2196 172.5805 56.1412 -2.1643 177.3576 -177.8839 1.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18134 LenP2D= 56272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.01D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00339 0.00456 0.00516 0.00695 0.00842 0.00977 0.01054 0.01168 0.01207 0.01272 0.01315 0.01382 0.01548 0.01647 0.01733 0.01853 0.02006 0.02166 0.02215 0.02306 0.02624 0.02935 0.03463 0.03746 0.03826 0.04021 0.04457 0.04505 0.04652 0.04661 0.04950 0.04981 0.05237 0.05419 0.05493 0.05659 0.05706 0.05792 0.05840 0.05857 0.06064 0.06089 0.06248 0.06390 0.06477 0.06854 0.07022 0.07186 0.07250 0.07331 0.07465 0.07787 0.08035 0.08693 0.08874 0.09526 0.09752 0.09900 0.10085 0.10763 0.11870 0.12416 0.12625 0.13586 0.14591 0.15805 0.15902 0.15958 0.15979 0.15997 0.16006 0.16019 0.16064 0.16123 0.16325 0.16494 0.16683 0.16742 0.16903 0.17716 0.18180 0.18981 0.19678 0.20150 0.20785 0.21585 0.22740 0.23232 0.23757 0.23889 0.26063 0.26304 0.26362 0.26730 0.27848 0.28124 0.28464 0.29382 0.29986 0.30848 0.31147 0.31262 0.31467 0.31636 0.32031 0.32267 0.32372 0.32991 0.33094 0.33190 0.33262 0.33296 0.33416 0.33423 0.33733 0.33791 0.33850 0.34104 0.34559 0.34995 0.35529 0.35740 0.37504 0.39310 0.39831 0.40625 0.41185 0.42910 0.43287 0.45117 0.45652 0.45755 0.46605 0.47482 0.47761 0.49054 0.49361 0.49625 0.50434 0.50656 0.52095 0.55173 0.73730 RFO step: Lambda=-8.02594552D-08. 1 2 3 0.00142062 0.00000108 0.00000000 0.00000092 0.00000008 0.00000008 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 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 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.73013 2.85477 2.70424 2.88744 2.84762 2.67820 2.80915 1.89702 2.81368 1.86772 2.79858 1.87350 2.75969 1.87694 2.69160 1.89324 2.75680 1.87536 2.69892 1.90098 2.78158 1.89748 2.94938 2.90367 2.86422 2.09324 2.93241 2.84690 2.95709 2.08795 2.97266 2.08308 2.08822 2.08780 2.08749 2.08618 2.94698 2.93069 2.91257 2.94233 2.08535 2.91046 2.09446 2.98295 2.08403 2.56411 2.06450 2.06528 2.08498 2.08460 2.08314 2.07689 2.01406 2.08534 2.06791 1.87080 1.92003 1.88429 1.85224 1.84471 1.87496 1.91697 1.87220 1.80720 1.92441 1.88022 2.08758 1.87148 1.88329 1.92545 1.92598 1.85978 1.77025 1.89707 2.08231 1.86446 1.95399 1.90232 1.79143 1.97570 1.97206 1.83324 1.91963 1.92790 1.96791 1.92771 1.88760 1.86158 1.92088 1.92011 1.93575 1.95480 1.87132 1.85588 1.92327 1.93746 1.89769 1.86927 1.97515 1.79986 1.91195 1.92112 1.92612 1.96736 1.93286 1.93764 1.85922 1.85641 2.02651 1.84497 1.93303 1.91821 1.87313 1.92440 1.93279 1.87595 1.93985 1.82738 1.89270 1.91874 1.89265 1.86080 2.05765 1.91924 1.99071 1.81459 1.96105 1.88609 1.88317 2.07418 2.11770 2.08977 2.18269 1.91473 2.18575 1.94636 1.92263 1.90652 1.85914 1.90845 1.92034 1.98550 2.02924 1.85570 1.84378 1.84873 1.89174 -1.65252 2.57700 0.37476 1.31329 -2.74835 -0.68558 1.42538 -0.70126 -2.85179 2.86037 0.84261 -1.42996 -2.57904 -0.50848 1.63152 -0.00299 -3.13982 0.74767 -1.19429 2.80398 3.00474 -1.33034 0.86427 2.95934 -1.27298 0.85631 0.98831 3.09136 -1.07661 1.36651 -2.89887 -0.66675 -1.02027 1.20085 -3.03594 1.19420 -0.95388 -3.06114 -0.89838 1.34804 -2.93030 -1.24380 0.79735 3.00617 1.00941 3.05055 -1.02381 3.06051 -1.18153 1.02730 1.35085 -0.70713 -2.83844 -0.79825 -2.85622 1.29565 -2.94715 1.27806 -0.85325 3.04124 1.01358 -1.06111 -1.15110 3.10443 1.02974 0.99203 -1.03562 -3.11031 1.47950 -0.64265 -2.72498 -0.56125 -2.68340 1.51745 -2.64239 1.51865 -0.56368 -1.56459 1.51733 0.51036 -2.69092 2.52544 -0.67583 -1.64530 2.53670 0.47843 0.34823 -1.75295 2.47197 2.48202 0.38084 -1.67743 0.13864 2.23024 -1.96297 2.22893 -1.96265 0.12733 -1.94020 0.15141 2.24138 -1.12254 3.09405 0.97207 3.11977 1.05317 -1.06881 0.94856 -1.11803 3.04317 -2.95862 1.34965 -0.76514 -0.98855 -2.96345 1.20493 1.20232 -0.77259 -2.88739 -2.97336 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0.00008 0.00001 -0.00002 -0.00004 0.00004 -0.00006 0.00002 0.00000 0.00003 -0.00013 -0.00010 0.00017 0.00019 0.00000 -0.00013 0.00012 -0.00006 -0.00006 0.00008 0.00007 -0.00015 -0.00002 0.00009 0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00013 -0.00015 0.00017 0.00014 -0.00001 0.00083 0.00093 0.00061 0.00029 0.00032 0.00025 0.00021 0.00047 0.00021 -0.00018 -0.00020 -0.00023 -0.00170 -0.00146 -0.00170 0.00112 0.00100 0.00010 0.00017 0.00018 -0.00201 -0.00197 -0.00211 -0.00089 -0.00081 -0.00092 0.00127 0.00130 0.00121 -0.00041 -0.00038 -0.00033 0.00420 0.00426 0.00417 -0.00021 -0.00034 -0.00014 0.00016 0.00012 0.00025 0.00030 0.00022 0.00021 0.00023 0.00015 0.00014 0.00021 0.00012 0.00012 0.00017 0.00018 0.00035 0.00036 0.00037 0.00054 0.00020 0.00021 0.00038 0.00089 0.00088 0.00128 0.00073 0.00073 0.00112 0.00092 0.00092 0.00132 -0.00057 -0.00053 -0.00059 -0.00052 -0.00048 -0.00054 -0.00055 -0.00051 -0.00057 -0.00063 -0.00072 -0.00059 -0.00067 -0.00060 -0.00068 -0.00047 -0.00062 -0.00066 -0.00048 -0.00062 -0.00066 -0.00051 -0.00065 -0.00069 0.00061 0.00076 0.00084 0.00059 0.00074 0.00082 0.00064 0.00079 0.00087 -0.00061 -0.00050 -0.00053 -0.00048 -0.00037 -0.00040 -0.00054 -0.00042 -0.00045 0.00014 0.00016 0.00012 0.00009 0.00011 0.00007 0.00018 0.00020 0.00016 0.00002 0.00000 0.00007 0.00001 -0.00001 0.00006 -0.00015 -0.00017 -0.00010 -0.00058 -0.00049 -0.00045 -0.00074 -0.00065 -0.00061 -0.00045 -0.00036 -0.00032 0.00078 0.00068 0.00071 0.00077 0.00067 0.00070 0.00082 0.00072 0.00075 0.00019 0.00013 -0.00010 0.00011 0.00006 -0.00017 0.00016 0.00011 -0.00013 0.00001 0.00015 0.00009 0.00024 2.72977 2.85492 2.70410 2.88754 2.84803 2.67810 2.80923 1.89702 2.81359 1.86771 2.79853 1.87350 2.75965 1.87692 2.69158 1.89325 2.75678 1.87541 2.69925 1.90095 2.78108 1.89755 2.94933 2.90367 2.86417 2.09325 2.93235 2.84686 2.95715 2.08797 2.97263 2.08309 2.08821 2.08778 2.08748 2.08618 2.94702 2.93063 2.91255 2.94226 2.08534 2.91048 2.09444 2.98290 2.08404 2.56414 2.06451 2.06529 2.08499 2.08462 2.08313 2.07690 2.01420 2.08536 2.06760 1.87087 1.92012 1.88417 1.85232 1.84477 1.87473 1.91681 1.87231 1.80715 1.92428 1.88023 2.08762 1.87158 1.88332 1.92544 1.92592 1.85984 1.77022 1.89712 2.08230 1.86444 1.95397 1.90246 1.79148 1.97573 1.97188 1.83316 1.91965 1.92790 1.96791 1.92772 1.88763 1.86156 1.92097 1.91997 1.93583 1.95472 1.87139 1.85583 1.92359 1.93757 1.89748 1.86906 1.97516 1.79983 1.91180 1.92120 1.92626 1.96737 1.93282 1.93756 1.85895 1.85640 2.02673 1.84504 1.93308 1.91824 1.87298 1.92446 1.93288 1.87595 1.93983 1.82734 1.89273 1.91869 1.89267 1.86080 2.05768 1.91911 1.99061 1.81476 1.96124 1.88610 1.88304 2.07430 2.11763 2.08971 2.18276 1.91481 2.18561 1.94634 1.92273 1.90654 1.85909 1.90841 1.92034 1.98550 2.02910 1.85555 1.84395 1.84887 1.89173 -1.65169 2.57793 0.37538 1.31358 -2.74802 -0.68534 1.42560 -0.70080 -2.85158 2.86019 0.84241 -1.43019 -2.58075 -0.50994 1.62982 -0.00186 -3.13882 0.74776 -1.19413 2.80416 3.00273 -1.33231 0.86216 2.95845 -1.27379 0.85539 0.98958 3.09266 -1.07540 1.36610 -2.89926 -0.66708 -1.01607 1.20512 -3.03177 1.19399 -0.95422 -3.06128 -0.89822 1.34816 -2.93005 -1.24349 0.79757 3.00638 1.00964 3.05070 -1.02367 3.06072 -1.18140 1.02741 1.35102 -0.70695 -2.83809 -0.79789 -2.85585 1.29619 -2.94695 1.27827 -0.85287 3.04213 1.01447 -1.05983 -1.15037 3.10516 1.03086 0.99296 -1.03470 -3.10900 1.47893 -0.64318 -2.72556 -0.56177 -2.68389 1.51691 -2.64293 1.51814 -0.56425 -1.56522 1.51661 0.50977 -2.69159 2.52485 -0.67651 -1.64578 2.53608 0.47777 0.34776 -1.75357 2.47131 2.48151 0.38019 -1.67812 0.13925 2.23100 -1.96213 2.22952 -1.96191 0.12815 -1.93956 0.15219 2.24225 -1.12315 3.09355 0.97154 3.11928 1.05280 -1.06921 0.94803 -1.11846 3.04272 -2.95848 1.34982 -0.76502 -0.98846 -2.96335 1.20500 1.20249 -0.77239 -2.88723 -2.97334 -0.91286 1.19841 1.31098 -2.91173 -0.80045 -0.85667 1.20381 -2.96811 0.76055 -1.47692 2.73062 2.92806 0.69059 -1.38505 -1.25097 2.79474 0.71910 1.12366 -2.96027 -0.88283 -3.06575 -0.86649 1.21094 -0.98177 1.21749 -2.98826 1.16317 -1.05714 -3.03241 3.13447 0.91416 -1.06111 -1.01754 3.04534 1.07006 -0.00685 3.12940 -3.08965 0.04660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007200 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.735225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 17 19 19 21 17 24 13 38 14 44 18 45 20 46 21 47 22 48 26 49 26 50 13 14 17 27 15 23 16 28 16 29 30 31 32 33 20 21 25 22 34 22 35 26 36 24 37 39 40 41 42 43 1.4447 1.5107 1.431 1.528 1.5069 1.4172 1.4865 1.0039 1.4889 0.9884 1.4809 0.9914 1.4604 0.9932 1.4243 1.0019 1.4588 0.9924 1.4282 1.006 1.4719 1.0041 1.5607 1.5366 1.5157 1.1077 1.5518 1.5065 1.5648 1.1049 1.5731 1.1023 1.105 1.1048 1.1047 1.104 1.5595 1.5509 1.5413 1.557 1.1035 1.5401 1.1083 1.5785 1.1028 1.3569 1.0925 1.0929 1.1033 1.1031 1.1023 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 17 19 17 13 14 18 20 21 22 26 26 13 13 13 14 14 17 4 4 4 12 12 15 5 5 5 12 12 16 13 13 13 16 16 29 14 14 14 15 15 31 1 1 1 3 3 12 6 6 6 20 20 21 1 1 1 2 2 22 7 7 7 18 18 22 2 2 2 8 8 18 9 9 9 19 19 20 13 13 24 3 3 23 18 18 18 40 40 41 10 10 10 11 11 21 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 21 24 38 44 45 46 47 48 49 50 14 17 27 17 27 27 12 15 23 15 23 23 12 16 28 16 28 28 16 29 30 29 30 30 15 31 32 31 32 32 3 12 33 12 33 33 20 21 25 21 25 25 2 22 34 22 34 34 18 22 35 22 35 35 8 18 26 18 26 26 19 20 36 20 36 36 24 37 37 23 39 39 40 41 42 41 42 42 11 21 43 21 43 43 115.3973 119.4814 118.4825 107.189 110.0099 107.9617 106.1252 105.6941 107.4274 109.834 107.269 103.5447 110.2604 107.7286 119.6096 107.2278 107.9045 110.3199 110.3506 106.5576 101.428 108.6942 119.3075 106.8257 111.9553 108.995 102.6415 113.1995 112.9906 105.0367 109.9864 110.4604 112.7529 110.4494 108.1517 106.6604 110.0582 110.0142 110.9103 112.0018 107.219 106.334 110.1953 111.0081 108.7296 107.1014 113.168 103.1247 109.5468 110.0723 110.3583 112.7212 110.745 111.0185 106.5253 106.3645 116.1106 105.7088 110.7544 109.9053 107.3226 110.2603 110.7409 107.484 111.145 104.7011 108.4435 109.9357 108.4408 106.6157 117.8944 109.9646 114.0595 103.9682 112.3601 108.0652 107.8977 118.8419 121.3352 119.735 125.0588 109.7062 125.2344 111.5181 110.1588 109.2355 106.5209 109.3463 110.0274 113.7607 116.2667 106.3239 105.6407 105.9243 108.3888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 19 19 19 17 17 17 21 21 21 19 19 19 24 24 24 17 17 38 38 38 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 14 14 14 17 17 17 27 27 27 13 13 13 17 17 17 27 27 27 13 13 13 14 14 14 27 27 27 4 4 4 12 12 12 23 23 23 4 4 12 12 15 15 5 5 5 12 12 12 28 28 28 13 13 13 29 29 29 30 30 30 6 6 6 21 21 21 25 25 25 6 6 6 20 20 20 25 25 25 6 6 6 20 20 20 21 21 21 1 1 1 2 2 2 34 34 34 7 7 7 18 18 18 35 35 35 2 2 2 8 8 8 18 18 18 13 13 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 17 17 17 19 19 19 19 19 19 21 21 21 17 17 17 24 24 13 13 13 14 14 14 18 18 18 20 20 20 21 21 21 22 22 22 26 26 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 24 24 24 3 12 33 2 22 34 1 22 34 8 18 26 1 12 33 23 39 12 15 23 12 16 28 20 21 25 18 22 35 2 18 26 19 20 36 11 21 43 10 21 43 4 15 23 4 15 23 4 15 23 5 16 28 5 16 28 5 16 28 1 3 33 1 3 33 1 3 33 16 29 30 16 29 30 16 29 30 24 37 24 37 24 37 15 31 32 15 31 32 15 31 32 14 31 32 14 31 32 14 31 32 7 22 35 7 22 35 7 22 35 2 8 26 2 8 26 2 8 26 40 41 42 40 41 42 40 41 42 9 20 36 9 20 36 9 20 36 9 19 36 9 19 36 9 19 36 10 11 43 10 11 43 10 11 43 3 39 3 -94.6823 147.6512 21.4724 75.2458 -157.4686 -39.2811 81.6685 -40.1794 -163.3954 163.8873 48.2777 -81.9309 -147.7684 -29.1338 93.4792 -0.1711 -179.8986 42.8383 -68.428 160.6565 172.1588 -76.2229 49.5193 169.5575 -72.9361 49.0632 56.6259 177.1219 -61.6853 78.2953 -166.0932 -38.2022 -58.4574 68.8039 -173.9465 68.4226 -54.6533 -175.3903 -51.4733 77.2369 -167.894 -71.2643 45.6847 172.2409 57.8349 174.7839 -58.6599 175.3545 -67.6965 58.8597 77.3979 -40.5154 -162.6308 -45.7363 -163.6496 74.235 -168.8593 73.2274 -48.8879 174.2502 58.0741 -60.797 -65.9532 177.8707 58.9997 56.8393 -59.3367 -178.2078 84.7691 -36.8209 -156.1297 -32.1575 -153.7475 86.9437 -151.3977 87.0123 -32.2965 -89.6442 86.9364 29.2414 -154.1781 144.6973 -38.7222 -94.269 145.342 27.4121 19.9524 -100.4366 141.6335 142.2093 21.8203 -96.1096 7.9432 127.7834 -112.4699 127.7083 -112.4515 7.2952 -111.1653 8.6749 128.4216 -64.3168 177.2758 55.6954 178.7495 60.3421 -61.2383 54.3487 -64.0587 174.361 -169.5166 77.3295 -43.8396 -56.6396 -169.7934 69.0375 68.8878 -44.2661 -165.4352 -170.3611 -52.3035 68.6596 75.1131 -166.8293 -45.8662 -49.0751 68.9825 -170.0544 43.6097 -84.5934 156.4786 167.808 39.6049 -79.3231 -71.6495 160.1474 41.2194 64.3362 -169.6496 -50.6235 -175.6989 -49.6847 69.3414 -56.2982 69.716 -171.2578 66.6339 -60.5775 -173.7388 179.5853 52.3739 -60.7874 -58.31 174.4787 61.3173 -0.3928 179.293 -177.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.1538999999998 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AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425020 0.000000 2.362730 3.209561 0.000000 4.303198 5.671111 3.451635 0.000000 3.510746 5.271695 4.305688 2.714296 0.000000 4.914661 3.798231 6.085737 9.047923 8.248368 0.000000 4.503306 4.256387 6.543848 8.681684 7.081883 2.824044 0.000000 4.497220 2.338379 4.710717 7.662051 7.585561 3.029960 4.879168 0.000000 2.697441 3.766218 5.056488 6.225455 4.240595 4.895536 2.951768 5.626881 0.000000 2.703133 3.115391 3.242597 6.372337 6.109218 3.464241 4.379398 3.721860 4.268041 0.000000 3.707200 2.881619 2.861349 6.260298 6.800471 4.299116 5.947996 2.680819 5.848382 2.429088 0.000000 2.428251 4.549243 2.456583 2.501419 2.429484 7.233586 6.743339 6.576128 4.390880 4.358458 5.073518 0.000000 3.802684 5.568871 2.902091 1.486538 2.972054 8.528668 8.242828 7.479482 5.887502 5.520551 5.737626 1.560747 0.000000 3.136861 5.356646 3.904122 2.962296 1.488933 7.917469 6.867027 7.561560 4.125215 5.384089 6.401348 1.536555 2.433158 0.000000 4.835555 6.886807 4.311565 2.494430 3.332532 9.582066 9.029235 8.852002 6.505095 6.496431 7.062937 2.409076 1.551765 2.516874 0.000000 4.548636 6.793454 4.822127 3.162147 2.531369 9.294966 8.298669 8.927262 5.585259 6.495683 7.470265 2.421176 2.479736 1.564824 1.573062 0.000000 1.444724 3.096476 1.506896 2.936692 2.919756 6.140596 5.929014 5.149150 3.907106 3.571772 3.910608 1.515681 2.524198 2.638120 3.790720 3.851632 0.000000 3.850441 2.497840 5.188375 7.895770 7.024412 1.480944 2.472928 2.414820 3.872574 3.208650 3.879486 6.259552 7.543000 6.878715 8.660872 8.337499 5.056229 0.000000 1.510678 1.431022 3.257009 5.125382 4.145870 4.289637 3.815450 3.670805 2.470545 3.256871 3.852728 3.742818 4.981002 4.233717 6.114980 5.752675 2.498299 2.948031 0.000000 3.218062 2.923642 5.118572 7.465113 6.176567 2.382013 1.460362 3.784637 2.516396 3.088402 4.556031 5.564462 7.009335 5.921494 7.921015 7.371375 4.623271 1.559473 2.573111 0.000000 3.261734 1.527968 3.953684 6.911042 6.547110 2.476935 3.838202 1.424334 4.335044 2.554774 2.431288 5.492091 6.579942 6.391033 7.841798 7.778259 4.155362 1.550854 2.556305 2.553401 0.000000 2.458560 2.536401 4.619354 6.372252 4.851635 3.776776 2.417460 4.231043 1.458833 3.640860 4.851079 4.700053 6.120524 4.849785 7.030416 6.381555 3.761855 2.550528 1.557013 1.540150 3.018132 0.000000 4.205973 5.591783 2.461480 2.399125 4.349051 8.438318 8.648788 7.138736 6.671521 5.272106 5.042284 2.492545 1.506516 3.777443 2.639359 3.848850 2.923106 7.583401 5.364601 7.299550 6.408182 6.641572 0.000000 3.619261 4.596333 1.417242 3.178459 4.784075 7.344998 7.884551 5.901577 6.279509 4.267139 3.714988 2.759422 2.466344 4.262425 3.794592 4.738688 2.513212 6.548477 4.644041 6.469915 5.264762 5.985106 1.356868 0.000000 4.829750 3.054633 6.173728 8.573299 7.591470 2.476983 2.943471 2.757323 4.468280 4.686508 4.941684 7.229720 8.456885 7.719911 9.631999 9.247936 5.933080 1.541264 3.563895 2.581509 2.544397 3.097632 8.578646 7.564359 0.000000 3.282028 2.543843 3.434034 6.764790 6.727304 2.973324 4.593675 2.409615 4.893028 1.428207 1.471948 5.137526 6.145759 6.254273 7.335133 7.452307 4.016242 2.680940 3.303073 3.262514 1.578510 3.876838 5.737703 4.533079 3.994369 0.000000 2.632845 4.862247 2.662582 3.437616 3.373310 7.028708 6.659375 6.684157 4.555132 3.904847 4.944936 1.107695 2.171591 2.143869 2.659485 2.718385 2.134613 6.249830 4.120658 5.499708 5.527061 4.902322 2.694651 2.854974 7.399748 4.903895 0.000000 3.051076 5.355696 4.390110 4.036834 2.123356 7.469589 6.147531 7.528722 3.392129 5.165119 6.554036 2.217969 3.426104 1.104896 3.423153 2.240551 3.072912 6.503894 4.093979 5.359923 6.250625 4.355836 4.640401 4.948821 7.373961 6.156318 2.455029 0.000000 5.765951 7.686189 5.076961 2.585450 3.813199 10.570468 10.012262 9.661054 7.412717 7.510345 7.883282 3.356146 2.189156 3.337331 1.102320 2.242972 4.611941 9.595781 6.951514 8.899629 8.725728 7.930251 3.124815 4.414382 10.494251 8.267652 3.734152 4.302702 0.000000 5.202087 7.307160 4.553074 3.417690 4.271319 9.695803 9.287477 9.120041 6.940678 6.440107 7.111799 2.879858 2.197249 3.199640 1.105037 2.215915 4.272418 8.917546 6.602532 8.175498 8.087370 7.462124 2.767036 3.881019 10.017962 7.378156 2.692128 3.904402 1.787507 0.000000 4.942985 7.312473 5.385617 4.197539 3.404987 9.423498 8.349372 9.372777 5.747108 6.593985 7.849447 3.014495 3.289830 2.203449 2.221645 1.104815 4.477425 8.594321 6.231788 7.516078 8.142940 6.670791 4.473607 5.305933 9.604266 7.702772 2.919083 2.407015 2.937626 2.358646 0.000000 5.325606 7.470556 5.673629 3.439011 2.586008 10.112264 8.932910 9.687086 6.089350 7.469440 8.380556 3.310608 3.190271 2.202761 2.235347 1.104652 4.609872 9.075776 6.372799 8.081250 8.564968 6.962018 4.629948 5.593994 9.866912 8.371852 3.775137 2.823931 2.416736 3.011662 1.778604 0.000000 2.109387 3.095499 2.113728 2.627612 2.659981 6.573689 6.274043 5.247325 4.167314 4.418126 4.390151 2.198324 2.815368 2.959368 4.152099 4.193377 1.103961 5.332656 2.549322 5.015289 4.427911 3.934542 3.331077 3.018559 5.946060 4.607596 3.086464 3.518775 4.779985 4.840388 4.997834 4.734211 0.000000 2.106962 2.029949 3.546606 4.679203 3.607085 5.258665 4.574918 4.310711 2.835088 4.286561 4.585836 3.778367 4.843374 4.074620 5.990902 5.596040 2.577730 3.839298 1.103520 3.504215 3.430021 2.204489 5.390786 4.832269 4.119785 4.271444 4.420414 4.086643 6.702876 6.642436 6.224869 6.054755 2.168641 0.000000 3.028071 3.287834 4.801674 7.320837 6.174371 2.538968 2.117089 4.109744 2.782025 2.318371 4.255791 5.197501 6.656730 5.657520 7.480974 6.992768 4.428767 2.167707 2.919326 1.108343 2.768935 2.198187 6.865632 6.050279 3.509826 2.890503 4.925714 5.070479 8.513625 7.598364 7.022402 7.803837 5.047626 3.962677 0.000000 3.377006 2.940416 5.418688 6.920676 5.282263 4.134263 2.557861 4.465869 2.030050 4.632498 5.567362 5.521268 6.867445 5.542840 7.802314 7.097916 4.526210 2.838978 2.169206 2.152266 3.500903 1.102823 7.445410 6.799649 2.795090 4.652641 5.855222 5.077034 8.632782 8.329674 7.456620 7.557275 4.463122 2.404327 3.083455 0.000000 5.287390 6.603412 3.435578 3.000066 5.219505 9.387654 9.703071 8.015140 7.744650 6.156894 5.785727 3.488578 2.274850 4.643533 2.960478 4.409305 4.014690 8.589937 6.444897 8.347339 7.364261 7.728672 1.092487 2.122519 9.600716 6.599569 3.584767 5.539444 3.161352 2.886870 4.974834 5.112016 4.367666 6.458575 7.872041 8.535674 0.000000 4.180815 5.639135 3.894452 1.003860 1.852438 9.003793 8.339400 7.788684 5.715909 6.536865 6.654488 2.531778 2.024731 2.486215 2.721414 2.861456 2.995281 7.784150 4.892558 7.226437 6.960539 6.001820 3.242479 3.918050 8.374790 6.979678 3.578382 3.522058 2.853033 3.767625 3.949853 2.939711 2.553426 4.324103 7.166566 6.466950 3.928008 0.000000 4.368358 4.949846 2.060966 4.143310 5.861235 7.446033 8.355480 5.835141 7.060909 4.440302 3.435637 3.818464 3.501520 5.337157 4.744750 5.777293 3.436634 6.787692 5.269121 6.913024 5.394685 6.613638 2.178667 1.092901 7.822847 4.503768 3.775499 5.975455 5.301019 4.692869 6.285326 6.647158 3.909221 5.548548 6.461195 7.425856 2.530228 4.940168 0.000000 4.562408 2.660707 5.862225 7.947088 6.976484 3.439014 3.496335 2.897254 4.295744 4.978974 5.015319 6.858811 8.002878 7.293408 9.218987 8.839850 5.513151 2.200068 3.128561 2.976219 2.726366 2.919901 8.201633 7.253788 1.103323 4.290277 7.188929 7.044513 10.008771 9.710886 9.303733 9.376282 5.337894 3.418126 3.957332 2.410355 9.231401 7.703980 7.584662 0.000000 5.635209 3.599983 6.671868 9.238130 8.485355 2.673767 3.875301 2.524754 5.543467 5.181461 5.043127 8.002962 9.144100 8.617732 10.395629 10.126311 6.637195 2.182710 4.406145 3.523022 2.864099 4.144596 9.119455 8.011534 1.103120 4.243472 8.157858 8.337076 11.240680 10.755276 10.508175 10.772667 6.630057 4.941099 4.318901 3.870244 10.096471 9.118867 8.135129 1.768162 0.000000 5.400806 3.953187 7.010073 9.256604 7.991743 2.790265 2.484882 3.830724 4.466154 5.323191 5.911581 7.803015 9.119781 8.121631 10.194257 9.659196 6.612751 2.170289 4.161129 2.711330 3.490161 3.296419 9.362464 8.416808 1.102349 4.830208 7.947247 7.648972 11.077679 10.584962 9.947405 10.235782 6.644808 4.680582 3.713871 2.820591 10.409545 8.967736 8.741587 1.799535 1.806917 0.000000 4.313006 3.480387 4.436187 7.819453 7.789907 2.671915 4.835347 2.646072 5.660872 2.032246 2.064516 6.141657 7.139102 7.253647 8.280976 8.411733 5.091138 2.936122 4.287387 3.702181 2.189554 4.631093 6.641988 5.413040 4.234084 1.099041 5.802009 7.092942 9.231165 8.235501 8.584340 9.362329 5.705958 5.283167 3.274716 5.353723 7.435773 8.060375 5.238768 4.753622 4.290621 5.004751 0.000000 4.204448 5.934653 5.255901 3.565056 0.988355 8.740383 7.279478 8.270454 4.351868 6.812029 7.658702 3.300521 3.857036 2.049604 3.946201 2.854040 3.825815 7.509783 4.705139 6.542996 7.199881 5.162603 5.285110 5.762044 7.989353 7.473377 4.132759 2.340109 4.335222 4.874302 3.589442 2.602543 3.554422 4.120081 6.601179 5.479008 6.114396 2.626304 6.842044 7.362274 8.938022 8.273359 8.516841 0.000000 5.615384 4.151017 6.545315 9.594379 8.956423 0.991415 3.652102 2.798556 5.753226 4.103403 4.438634 7.927826 9.141426 8.693467 10.278416 10.078636 6.741030 2.020310 4.889337 3.255173 2.744456 4.530057 8.946322 7.776144 2.560903 3.313550 7.762672 8.315045 11.237943 10.401696 10.259668 10.895108 7.100130 5.790366 3.494424 4.761041 9.863701 9.597387 7.769603 3.553909 2.326049 2.977612 2.841250 9.482905 0.000000 5.137428 4.752846 7.012399 9.402991 7.937911 2.373464 0.993232 4.946082 3.857303 4.483354 6.055840 7.390586 8.880135 7.623943 9.677053 9.014506 6.565614 2.580938 4.527424 1.981129 4.021276 3.269797 9.166426 8.323988 3.138325 4.631128 7.200255 6.904364 10.690390 9.850677 9.009015 9.710269 6.987568 5.377311 2.354760 3.465814 10.191583 9.128105 8.694305 3.934356 3.863261 2.653008 4.642212 8.179382 3.169137 0.000000 4.603583 2.622124 4.302674 7.350019 7.625722 3.786137 5.703062 1.001858 6.160423 3.737484 2.058025 6.421456 7.155731 7.557442 8.576625 8.826910 5.009744 3.260029 4.013970 4.492695 1.950500 4.839743 6.636941 5.343548 3.742951 2.352380 6.517363 7.647804 9.343334 8.803320 9.305990 9.616858 5.126599 4.604142 4.649138 5.184081 7.432879 7.600431 5.134577 3.782147 3.504806 4.820804 2.623013 8.393645 3.559789 5.776704 0.000000 2.264695 3.890081 4.572209 5.827020 3.992014 5.019825 3.395761 5.763961 0.992397 3.751131 5.538192 3.735326 5.281984 3.547113 5.813694 4.931313 3.461300 4.129164 2.611876 2.755837 4.387441 1.995053 6.036545 5.697165 5.002416 4.617639 3.729800 2.754044 6.783687 6.143279 4.994003 5.557487 3.955428 3.124195 2.619001 2.854248 7.083563 5.400590 6.490212 4.910937 6.026727 5.108640 5.398092 4.206374 5.922124 4.167041 6.178799 0.000000 1.738199 2.757744 2.572053 5.466350 5.103633 4.029362 4.400222 3.996353 3.631961 1.005953 2.711930 3.412108 4.652831 4.407206 5.639447 5.575962 2.625102 3.424457 2.575273 3.043718 2.727780 3.155319 4.584807 3.700058 4.784335 2.006653 3.066195 4.232376 6.648446 5.686982 5.746607 6.519688 3.508988 3.526445 2.397054 4.191614 5.548467 5.572225 4.099720 4.875151 5.415951 5.412092 2.884002 5.815978 4.720489 4.717350 4.014977 3.058133 0.000000 3.085669 2.616236 1.894777 5.260263 5.918121 4.865032 6.085597 3.166983 5.491702 2.562789 1.004102 4.205196 4.790459 5.567639 6.166512 6.613546 3.020808 4.189532 3.398866 4.635294 2.721510 4.616812 4.138543 2.828211 5.201691 2.013046 4.198078 5.830543 6.951630 6.291893 7.072218 7.492176 3.471601 3.993735 4.362290 5.354137 4.937777 5.670694 2.716819 5.090487 5.448839 6.160577 2.882598 6.809569 5.119343 6.344627 2.595793 5.147242 2.460348 0.000000 0.3953938 0.1352299 0.1142224 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18022 LenP2D= 55741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.13D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1411.14661445223 -1411.19828403316 -0.051669580930 -1411.64240608697 -0.444122053810 -1411.66550034233 -0.023094255360 -1411.68189061570 -0.016390273378 -1411.68570861086 -0.003817995157 -1411.68581255195 -0.000103941090 -1411.68582386986 -0.000011317907 -1411.68578680189 0.000037067965 -1411.68579389266 -0.000007090773 -1411.68579343752 0.000000455148 -1411.68579410323 -0.000000665711 -1411.68579411194 -0.000000008714 -1411.68579411236 -0.000000000422 -1411.68579411256 -0.000000000198 -1411.68579411264 -0.000000000081 -1411.68579411 16 1.406742517179e+03 -9.068792663406e+03 3.372549435001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78124695e+00 9.65662011e-01 -2.91448801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 8 8 8 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 0.013496931 0.009932823 0.001957226 0.002305860 -0.004693029 -0.018830113 -0.007687081 -0.004492077 -0.009073842 0.003537549 -0.006543432 -0.032374085 -0.004718313 -0.007576492 -0.025740543 -0.018292521 -0.003461355 0.020953000 -0.011416797 0.020748155 0.008528739 -0.020537004 -0.016506750 -0.016112786 0.015701191 0.025378282 0.018164909 0.021261741 0.013030191 0.029739271 0.008331201 -0.032591628 -0.020804878 0.011260433 -0.005166243 0.006882812 -0.004970570 0.009351482 0.014942837 -0.004147393 0.003006825 0.008266521 0.006080445 -0.009468561 0.007723141 0.004133684 0.009885661 0.008522210 -0.005526618 0.005230506 0.007966040 0.018789170 -0.007723200 0.000258976 0.003799576 0.008243347 -0.002857845 0.002531648 -0.003451564 -0.008363313 -0.012938006 -0.001457657 0.003841927 -0.007460506 0.001911730 -0.009909934 0.015806379 0.000872134 0.008274494 -0.004566309 -0.018281625 0.005524158 -0.002187457 0.007964548 -0.009212641 -0.015029574 0.004462915 0.000969495 0.002234251 -0.002290765 -0.009991548 0.000595013 -0.002010559 0.003982182 -0.001598833 -0.001902201 -0.000624750 -0.001900361 0.000878426 0.002609250 -0.000254321 0.000866234 0.001581727 -0.001363606 0.002059885 -0.001571450 0.002418667 0.005648674 0.002894088 0.000170291 0.004449677 0.007398702 0.000288113 -0.002037189 -0.010832092 -0.002078137 -0.012622084 0.003807549 0.000186265 -0.008058237 0.003097269 -0.002009358 0.004697771 0.000731280 0.006159242 -0.005793758 0.004100838 0.002727518 0.000315312 -0.002404188 -0.000961177 -0.004199491 0.000344910 0.000498635 0.001480792 0.003301868 0.003939329 0.006729829 -0.008638987 0.003015163 0.009642442 -0.003188164 -0.002362607 -0.002418417 -0.003568515 -0.000313577 -0.001624067 0.000495960 -0.002813944 0.004686593 0.008352690 -0.001766192 -0.001235578 -0.004073237 -0.012605651 0.000696998 0.000982468 0.000237617 0.003434728 0.001976372 0.032591628 0.009622562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.72157293918 -1411.72158951861 -0.000016579425 -1411.72158860937 0.000000909242 -1411.72158986160 -0.000001252231 -1411.72158987447 -0.000000012877 -1411.72158988712 -0.000000012648 -1411.72158988778 -0.000000000659 -1411.72158988773 0.000000000056 -1411.72158988777 -0.000000000044 -1411.72158989 9 1.405451809218e+03 -8.977697268882e+03 3.327428767782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823211 -18.819511 -18.802471 -18.797110 -18.778109 -18.775602 -18.770045 -18.761287 -18.758725 -18.756790 -18.749507 -10.036373 -10.029520 -10.019456 -10.001910 -9.989389 -9.977816 -9.977343 -9.972969 -9.972515 -9.957733 -9.937041 -9.925065 -9.913726 -9.909835 -9.887247 -1.022398 -0.994999 -0.971477 -0.968098 -0.956680 -0.950980 -0.939878 -0.931333 -0.921943 -0.920635 -0.901141 -0.787070 -0.733769 -0.728565 -0.713517 -0.693272 -0.660395 -0.652105 -0.628566 -0.610955 -0.588300 -0.578810 -0.570744 -0.554107 -0.527949 -0.518767 -0.509525 -0.500367 -0.493449 -0.488458 -0.481065 -0.469883 -0.468479 -0.457402 -0.448336 -0.443303 -0.433947 -0.420623 -0.418853 -0.415820 -0.408037 -0.395359 -0.394019 -0.380897 -0.377125 -0.371240 -0.364932 -0.361318 -0.354610 -0.346198 -0.345288 -0.333908 -0.331059 -0.328843 -0.324171 -0.319372 -0.317347 -0.314213 -0.309253 -0.300769 -0.294269 -0.290050 -0.284377 -0.280026 -0.271428 -0.270988 -0.256482 -0.253277 -0.242051 -0.234264 -0.232121 -0.224789 -0.221423 -0.215686 -0.209378 -0.035505 -0.001576 0.008459 0.014400 0.024858 0.039092 0.044738 0.057261 0.061166 0.065984 0.068672 0.078299 0.082655 0.086560 0.088217 0.094682 0.100591 0.103345 0.107892 0.111855 0.117125 0.118631 0.124763 0.129168 0.133661 0.138905 0.141556 0.149132 0.158302 0.160952 0.162480 0.166376 0.168545 0.178596 0.179244 0.184157 0.189225 0.192460 0.195839 0.201032 0.203365 0.212083 0.217135 0.222801 0.225716 0.235060 0.237935 0.242013 0.244873 0.251386 0.262067 0.269413 0.279078 0.281924 0.286470 0.296856 0.300373 0.313009 0.320576 0.331155 0.334832 0.338453 0.342975 0.349116 0.355964 0.360141 0.363126 0.373069 0.379639 0.382468 0.390899 0.399240 0.405230 0.408931 0.419410 0.427704 0.431554 0.439673 0.447126 0.450029 0.457194 0.463084 0.474787 0.480662 0.484862 0.495573 0.499115 0.516639 0.523306 0.538642 0.547919 0.553443 0.557500 0.578576 0.583622 0.598956 0.616578 0.621316 0.633409 0.638336 0.650072 0.660950 0.677461 0.688021 0.713232 0.727564 0.740309 0.760000 0.778083 0.781282 0.796528 0.814301 0.821126 0.832462 0.837073 0.849337 0.850230 0.860887 0.873388 0.875897 0.895550 0.897534 0.910233 0.913592 0.916410 0.927709 0.937037 0.941037 0.950853 0.961125 0.962018 0.974493 0.983407 1.005552 1.010280 1.021457 1.027716 1.037429 1.043309 1.058633 1.068767 1.075377 1.085817 1.087154 1.104955 1.112640 1.120774 1.127107 1.132823 1.137767 1.142417 1.151225 1.162870 1.165581 1.181777 1.200913 1.230208 1.236115 1.246091 1.261841 1.280627 1.305616 1.317452 1.332168 1.364959 1.401958 1.440441 1.465853 1.480517 1.503636 1.620389 1.685834 1.689405 1.708621 1.739426 1.773168 1.789641 1.817829 1.833041 1.871187 1.904629 22.353369 22.396034 22.458615 22.492739 22.530945 22.559443 22.573819 22.583106 22.595665 22.645643 22.648773 22.658810 22.668845 22.672914 22.691513 41.476869 41.484411 41.488558 41.514144 41.518971 41.540841 41.546904 41.571272 41.575620 41.593984 41.596763 29.116576 29.116611 29.118446 29.115586 29.116288 29.117590 29.117749 29.117497 29.116471 29.117667 29.117374 15.960222 15.959760 15.959583 15.960853 15.960071 15.959867 15.958979 15.957205 15.957762 15.957403 15.953458 15.957374 15.956594 15.954267 15.954975 2.305056 2.359645 2.486342 2.493851 2.506378 2.446695 2.581019 2.716043 2.490147 2.662225 2.776003 1.648658 1.803148 1.764864 1.671036 1.771311 1.672022 1.627408 1.754040 1.642125 1.699647 1.754143 1.688660 1.482160 1.478858 1.583064 1.688146 1.395294 1.506716 1.730101 1.595072 1.582176 1.596316 1.455613 1.542527 1.444305 1.657636 1.510585 1.440245 1.589561 1.548150 1.630218 1.560255 1.694281 1.616774 1.673029 1.735535 1.707095 1.641526 1.369686 1.808007 1.580710 1.537600 1.862066 1.501491 1.966782 1.935864 1.707593 2.102152 2.198776 2.298566 2.181859 2.313342 2.113767 2.328924 2.296471 2.423449 2.302249 2.350812 2.416573 2.327145 2.056371 2.358171 2.334903 1.990645 1.718307 1.748553 2.163769 2.336546 2.217281 1.843782 1.685318 1.766499 1.901034 1.639434 1.816399 1.652768 1.949989 1.904682 1.416769 1.618782 1.935103 1.855220 1.530184 1.994179 1.692819 1.891136 1.747219 2.193002 1.652693 1.681400 1.738152 1.484468 1.786017 1.899735 1.816813 1.986528 2.164235 2.115389 1.955917 1.772272 1.992762 2.025625 1.999375 1.984428 1.488535 1.869798 2.058805 1.589542 1.893036 2.144564 1.858394 1.840725 1.990349 2.087368 1.921834 2.097992 1.994654 1.438694 1.491189 1.617493 1.661223 1.987979 1.706167 1.751572 1.855842 1.770246 1.773967 2.081772 2.152427 2.069842 1.772423 1.865089 2.121307 2.075663 2.161340 1.951206 2.015625 2.077267 2.322291 2.235037 2.036677 2.079365 2.055998 1.962167 2.067221 2.091736 2.041802 2.194962 2.132847 2.271833 2.161267 1.969137 2.079668 1.926353 2.123871 2.052985 2.009568 2.214206 2.205466 2.303407 2.438179 2.549362 2.458437 2.344059 2.331970 2.486347 2.305371 2.328040 2.331787 2.611039 2.632891 2.683210 2.776595 2.775068 2.717049 2.785964 2.751372 2.841646 2.703896 2.747277 2.911128 2.950580 2.839931 3.017833 3.018987 2.784229 2.924914 3.057979 2.928628 2.977887 2.952255 2.953301 2.834491 2.870831 2.942643 2.837278 2.879471 2.955302 2.934728 2.960997 3.076765 2.761215 2.979079 2.943104 2.748241 2.967132 2.945094 2.804675 2.862872 2.769787 2.779870 2.758505 2.872705 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1.13243 0.85923 0.94909 0.90573 1.10481 1.12449 1.17733 0.26619 0.28950 0.38935 1.13234 0.85940 0.94005 0.91279 1.13706 0.98987 1.29829 0.39086 0.20229 0.46870 1.13237 0.85939 0.94439 0.92715 1.32920 1.10464 0.99852 0.53624 0.31545 0.30785 1.13231 0.85954 0.93654 0.92776 1.33396 1.06652 1.04594 0.54010 0.31148 0.34288 1.13234 0.85943 0.94117 0.93699 1.07042 1.23724 1.13019 0.30962 0.43898 0.40861 1.13235 0.85942 0.94542 0.92598 1.09259 1.09519 1.25131 0.30963 0.38425 0.43296 1.13232 0.85941 0.94349 0.91631 1.18510 1.03643 1.23186 0.42410 0.24974 0.44705 1.13237 0.85941 0.94812 0.92072 1.14395 1.13382 1.15644 0.36892 0.39871 0.35298 1.13230 0.85946 0.94342 0.89788 1.10030 1.22055 1.13885 0.28849 0.43250 0.40357 1.13233 0.85946 0.94164 0.91404 1.08576 1.11395 1.24349 0.30835 0.40286 0.45381 1.17424 0.81395 0.72143 0.59608 0.87313 0.87174 0.91472 0.02977 0.08311 0.21457 1.17449 0.81387 0.74052 0.50068 0.87067 0.90106 0.73426 0.00711 0.02457 -0.03311 1.17450 0.81399 0.74118 0.60673 0.90889 0.90584 0.70665 0.11661 0.17080 -0.00109 1.17430 0.81416 0.72311 0.65603 0.90106 0.84234 0.91833 0.16220 0.10638 0.25788 1.17432 0.81419 0.72415 0.62681 0.85346 0.87479 0.92415 0.09563 0.13110 0.22498 1.17458 0.81386 0.76310 0.54694 0.80440 0.68058 0.98288 -0.02132 0.01620 0.13011 1.17448 0.81384 0.73803 0.51647 0.80637 0.87918 0.81974 0.02122 0.07410 -0.03209 1.17462 0.81382 0.76362 0.56749 0.79748 0.80560 0.86037 0.07817 0.06647 0.18179 1.17440 0.81395 0.73372 0.59806 0.84159 0.78653 0.93361 0.05321 0.06159 0.20844 1.17465 0.81366 0.75820 0.51432 0.75510 0.86533 0.80080 0.05544 0.03790 0.10481 1.17440 0.81397 0.73878 0.58112 0.83907 0.82579 0.89844 0.05177 0.10719 0.15423 1.17430 0.81417 0.74633 0.46595 0.91282 0.90040 0.82275 0.05312 0.08592 0.28479 1.17452 0.81408 0.77465 0.45846 0.86181 0.86292 0.80225 0.06710 0.07769 0.20914 1.17419 0.81426 0.72147 0.70680 0.91139 0.93580 0.88097 0.23796 0.20190 0.15318 1.17457 0.81399 0.75543 0.54265 0.86607 0.77408 0.83605 0.20592 0.11698 0.11370 0.50941 0.20684 0.51796 0.24734 0.51053 0.24417 0.51332 0.24674 0.51266 0.25704 0.51160 0.25991 0.51081 0.22567 0.51601 0.22140 0.50911 0.19560 0.51354 0.21268 0.50981 0.24631 0.46753 0.17414 0.51256 0.24251 0.50881 0.25206 0.50783 0.25655 0.50535 0.24485 0.51539 0.21934 0.48292 0.14921 0.48203 0.16572 0.47981 0.15954 0.46362 0.15325 0.48426 0.17259 0.46352 0.15122 0.46157 0.12807 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 O O O O O O O O O O O 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 -0.353950 -0.198137 -0.331649 -0.455198 -0.497039 -0.464978 -0.429089 -0.425794 -0.415435 -0.417316 -0.455701 -0.292743 0.265871 -0.144101 -0.555792 -0.443575 0.108665 0.188658 -0.109431 -0.205091 0.119789 -0.184755 -0.260548 -0.102610 -0.737910 -0.199442 0.283749 0.234699 0.245298 0.239938 0.230299 0.228493 0.263519 0.262598 0.295293 0.273782 0.243879 0.358334 0.244924 0.239136 0.235617 0.249808 0.265271 0.367872 0.352250 0.360647 0.383126 0.343154 0.385263 0.410354 0.00000 1.68568169e+00 6.74327109e-01 2.04873217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2846 1.7140 0.5207 4.6440 -133.9019 -160.7816 -160.8301 14.4598 11.4365 -3.9606 17.9360 -8.9438 -8.9922 14.4598 11.4365 -3.9606 3.6629 -79.9629 40.2386 84.8632 25.8425 57.7252 14.8177 21.9970 -2.3008 -14.9797 -7937.5631 -2663.4581 -901.9937 474.6920 49.4631 407.1131 -41.1349 -9.4042 -16.9973 -1750.3903 -1677.0262 -545.6958 -105.4921 -2.0149 105.0806 0 -1411.7215899 2.968E-9 1.862E-5 13.3349628,-6.6494712,-6.6854916,10.750525,8.5027584,-2.9446094 C01[X(C15H24O11)] 1.6856817 0.6743271 0.2048732 @ 0.000003526 -0.000010952 -0.000011039 0.000024010 0.000003311 0.000008770 -0.000033432 -0.000007956 0.000015562 -0.000006476 -0.000002278 0.000011364 0.000000180 -0.000026383 -0.000024614 0.000019438 0.000004717 0.000013631 0.000009705 0.000002846 -0.000017521 -0.000017864 -0.000013251 0.000042432 -0.000015132 0.000047528 0.000008747 -0.000015399 0.000019410 0.000080476 -0.000040739 0.000043788 0.000034995 0.000023236 0.000005740 -0.000015367 -0.000015424 0.000005079 -0.000002752 -0.000006021 -0.000004113 -0.000020633 0.000003900 0.000002884 -0.000002797 -0.000001344 0.000008536 0.000004140 0.000066265 0.000020354 0.000013830 0.000020031 -0.000016010 -0.000004933 -0.000041397 -0.000000548 -0.000032919 -0.000019686 0.000023404 -0.000021795 -0.000028056 0.000025745 -0.000001981 -0.000006448 -0.000039782 -0.000000181 0.000006833 0.000012751 0.000016688 0.000004169 0.000007185 0.000006827 -0.000013079 -0.000008564 -0.000006374 0.000010465 -0.000061578 -0.000030667 -0.000007861 0.000003643 0.000005946 0.000004468 0.000007541 -0.000008827 0.000003355 0.000003375 -0.000004219 -0.000003216 0.000015238 -0.000005690 0.000002447 0.000016456 -0.000019914 0.000000322 -0.000002920 -0.000025377 -0.000015680 -0.000017606 0.000001803 0.000001374 -0.000018985 -0.000001379 0.000005685 0.000011099 0.000004159 0.000000176 -0.000009657 -0.000015861 -0.000001595 0.000001768 0.000009122 -0.000003237 -0.000009721 -0.000009151 0.000001383 0.000004807 0.000019825 0.000002101 -0.000016366 0.000000148 -0.000003929 -0.000007288 0.000003000 -0.000002711 -0.000011918 -0.000008751 0.000002167 0.000001845 0.000022347 -0.000001881 0.000001704 -0.000015839 0.000007795 0.000005130 0.000000923 -0.000000909 0.000008995 -0.000002412 0.000011956 -0.000011662 0.000005385 0.000028140 -0.000018693 -0.000029440 0.000024914 0.000014672 -0.000016742 0.000013477 -0.000013321 0.000027053 356.1538999999998 AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000181917 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C15H24O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1538999999998 0 1 AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31705.inp" -scrdir="/scratch/" chk=000181917-Freq.chk nprocshared=4 mem=3GB #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 000181917 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000083 0.077491 0.024452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.208123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2833.0950994651 308 720 308 101 101 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1538999999998 AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425021 0.000000 2.362729 3.209561 0.000000 4.303197 5.671111 3.451635 0.000000 3.510746 5.271696 4.305688 2.714296 0.000000 4.914661 3.798231 6.085736 9.047922 8.248368 0.000000 4.503306 4.256387 6.543848 8.681684 7.081883 2.824043 0.000000 4.497220 2.338379 4.710716 7.662051 7.585561 3.029960 4.879168 0.000000 2.697440 3.766218 5.056487 6.225455 4.240595 4.895535 2.951768 5.626881 0.000000 2.703134 3.115391 3.242596 6.372337 6.109219 3.464241 4.379399 3.721860 4.268041 0.000000 3.707200 2.881619 2.861349 6.260298 6.800472 4.299117 5.947996 2.680819 5.848382 2.429088 0.000000 2.428251 4.549243 2.456582 2.501419 2.429485 7.233586 6.743338 6.576127 4.390879 4.358458 5.073518 0.000000 3.802685 5.568871 2.902091 1.486538 2.972054 8.528668 8.242828 7.479482 5.887502 5.520551 5.737626 1.560748 0.000000 3.136860 5.356647 3.904121 2.962295 1.488933 7.917469 6.867028 7.561560 4.125215 5.384089 6.401347 1.536554 2.433157 0.000000 4.835555 6.886808 4.311565 2.494431 3.332533 9.582066 9.029236 8.852002 6.505095 6.496431 7.062937 2.409076 1.551765 2.516874 0.000000 4.548636 6.793454 4.822128 3.162147 2.531369 9.294966 8.298669 8.927263 5.585259 6.495683 7.470265 2.421177 2.479736 1.564824 1.573063 0.000000 1.444724 3.096476 1.506896 2.936693 2.919756 6.140596 5.929013 5.149150 3.907106 3.571772 3.910608 1.515681 2.524198 2.638119 3.790720 3.851633 0.000000 3.850441 2.497840 5.188375 7.895770 7.024412 1.480944 2.472927 2.414820 3.872573 3.208650 3.879487 6.259551 7.543000 6.878715 8.660872 8.337499 5.056229 0.000000 1.510679 1.431023 3.257009 5.125382 4.145870 4.289637 3.815450 3.670805 2.470544 3.256872 3.852729 3.742818 4.981003 4.233717 6.114981 5.752676 2.498300 2.948031 0.000000 3.218061 2.923641 5.118571 7.465112 6.176567 2.382013 1.460363 3.784636 2.516395 3.088403 4.556031 5.564461 7.009335 5.921493 7.921015 7.371375 4.623270 1.559473 2.573111 0.000000 3.261734 1.527967 3.953684 6.911041 6.547110 2.476934 3.838202 1.424334 4.335043 2.554775 2.431289 5.492090 6.579942 6.391034 7.841798 7.778260 4.155362 1.550854 2.556305 2.553401 0.000000 2.458560 2.536401 4.619353 6.372252 4.851635 3.776775 2.417459 4.231043 1.458833 3.640860 4.851079 4.700053 6.120525 4.849786 7.030416 6.381556 3.761854 2.550527 1.557013 1.540149 3.018131 0.000000 4.205973 5.591783 2.461480 2.399126 4.349051 8.438317 8.648788 7.138735 6.671521 5.272105 5.042283 2.492545 1.506516 3.777442 2.639360 3.848851 2.923106 7.583401 5.364601 7.299550 6.408182 6.641572 0.000000 3.619261 4.596333 1.417242 3.178459 4.784076 7.344997 7.884551 5.901576 6.279508 4.267138 3.714987 2.759422 2.466344 4.262425 3.794592 4.738689 2.513213 6.548477 4.644041 6.469915 5.264762 5.985105 1.356868 0.000000 4.829750 3.054633 6.173728 8.573299 7.591471 2.476983 2.943471 2.757323 4.468281 4.686509 4.941685 7.229720 8.456886 7.719912 9.632000 9.247937 5.933080 1.541265 3.563895 2.581509 2.544398 3.097632 8.578646 7.564359 0.000000 3.282029 2.543844 3.434034 6.764790 6.727305 2.973324 4.593675 2.409615 4.893028 1.428207 1.471948 5.137526 6.145759 6.254273 7.335134 7.452307 4.016242 2.680940 3.303074 3.262514 1.578511 3.876837 5.737703 4.533079 3.994369 0.000000 2.632845 4.862247 2.662582 3.437616 3.373311 7.028707 6.659375 6.684156 4.555132 3.904846 4.944936 1.107695 2.171591 2.143869 2.659485 2.718386 2.134613 6.249830 4.120659 5.499707 5.527060 4.902322 2.694652 2.854974 7.399748 4.903894 0.000000 3.051076 5.355696 4.390109 4.036834 2.123355 7.469588 6.147531 7.528722 3.392128 5.165118 6.554035 2.217968 3.426103 1.104896 3.423153 2.240551 3.072911 6.503894 4.093979 5.359922 6.250625 4.355836 4.640401 4.948820 7.373961 6.156317 2.455029 0.000000 5.765951 7.686188 5.076961 2.585449 3.813198 10.570467 10.012261 9.661053 7.412716 7.510345 7.883281 3.356146 2.189155 3.337331 1.102320 2.242972 4.611941 9.595781 6.951514 8.899628 8.725728 7.930251 3.124816 4.414383 10.494251 8.267652 3.734152 4.302702 0.000000 5.202087 7.307160 4.553074 3.417690 4.271320 9.695803 9.287477 9.120041 6.940677 6.440107 7.111799 2.879858 2.197249 3.199639 1.105036 2.215915 4.272418 8.917546 6.602532 8.175498 8.087370 7.462124 2.767037 3.881020 10.017962 7.378156 2.692129 3.904402 1.787507 0.000000 4.942985 7.312473 5.385618 4.197539 3.404987 9.423498 8.349372 9.372777 5.747108 6.593985 7.849448 3.014495 3.289830 2.203449 2.221645 1.104815 4.477424 8.594321 6.231789 7.516078 8.142941 6.670792 4.473607 5.305933 9.604266 7.702772 2.919084 2.407015 2.937625 2.358646 0.000000 5.325605 7.470556 5.673629 3.439011 2.586007 10.112263 8.932910 9.687086 6.089350 7.469440 8.380555 3.310609 3.190271 2.202761 2.235348 1.104652 4.609872 9.075776 6.372799 8.081249 8.564967 6.962018 4.629949 5.593994 9.866912 8.371852 3.775138 2.823931 2.416736 3.011663 1.778604 0.000000 2.109387 3.095499 2.113728 2.627611 2.659981 6.573689 6.274043 5.247325 4.167313 4.418126 4.390151 2.198324 2.815368 2.959368 4.152099 4.193377 1.103961 5.332656 2.549322 5.015288 4.427911 3.934542 3.331077 3.018559 5.946060 4.607596 3.086464 3.518774 4.779985 4.840388 4.997833 4.734210 0.000000 2.106962 2.029949 3.546606 4.679202 3.607086 5.258664 4.574918 4.310711 2.835088 4.286561 4.585836 3.778367 4.843375 4.074621 5.990903 5.596041 2.577730 3.839298 1.103520 3.504214 3.430021 2.204489 5.390786 4.832269 4.119785 4.271444 4.420415 4.086643 6.702876 6.642436 6.224870 6.054755 2.168642 0.000000 3.028071 3.287834 4.801673 7.320837 6.174371 2.538968 2.117089 4.109744 2.782024 2.318371 4.255792 5.197500 6.656730 5.657520 7.480974 6.992768 4.428766 2.167707 2.919326 1.108343 2.768935 2.198187 6.865631 6.050279 3.509826 2.890503 4.925713 5.070478 8.513624 7.598364 7.022402 7.803837 5.047626 3.962677 0.000000 3.377006 2.940416 5.418687 6.920676 5.282263 4.134262 2.557861 4.465869 2.030050 4.632499 5.567362 5.521268 6.867445 5.542840 7.802314 7.097916 4.526209 2.838977 2.169206 2.152265 3.500903 1.102823 7.445410 6.799649 2.795090 4.652641 5.855222 5.077034 8.632781 8.329675 7.456620 7.557275 4.463121 2.404327 3.083454 0.000000 5.287390 6.603412 3.435578 3.000067 5.219505 9.387654 9.703071 8.015139 7.744650 6.156893 5.785726 3.488578 2.274850 4.643532 2.960478 4.409305 4.014689 8.589936 6.444896 8.347338 7.364260 7.728671 1.092487 2.122519 9.600716 6.599568 3.584767 5.539443 3.161352 2.886870 4.974834 5.112016 4.367665 6.458575 7.872040 8.535673 0.000000 4.180815 5.639135 3.894452 1.003859 1.852439 9.003792 8.339400 7.788684 5.715909 6.536865 6.654487 2.531778 2.024731 2.486216 2.721416 2.861457 2.995282 7.784150 4.892557 7.226437 6.960538 6.001820 3.242479 3.918050 8.374790 6.979678 3.578382 3.522058 2.853033 3.767625 3.949854 2.939711 2.553425 4.324103 7.166566 6.466950 3.928007 0.000000 4.368358 4.949846 2.060966 4.143310 5.861235 7.446032 8.355479 5.835140 7.060908 4.440301 3.435636 3.818464 3.501520 5.337156 4.744750 5.777293 3.436634 6.787691 5.269121 6.913023 5.394684 6.613638 2.178667 1.092901 7.822847 4.503768 3.775499 5.975454 5.301019 4.692869 6.285326 6.647158 3.909220 5.548547 6.461194 7.425856 2.530228 4.940167 0.000000 4.562409 2.660707 5.862225 7.947088 6.976485 3.439013 3.496334 2.897254 4.295744 4.978975 5.015320 6.858810 8.002879 7.293409 9.218988 8.839851 5.513151 2.200068 3.128561 2.976218 2.726366 2.919901 8.201633 7.253788 1.103323 4.290278 7.188929 7.044512 10.008770 9.710887 9.303733 9.376282 5.337894 3.418126 3.957332 2.410354 9.231401 7.703980 7.584662 0.000000 5.635209 3.599983 6.671868 9.238129 8.485355 2.673767 3.875301 2.524755 5.543467 5.181462 5.043128 8.002962 9.144100 8.617732 10.395629 10.126312 6.637195 2.182711 4.406145 3.523022 2.864099 4.144595 9.119455 8.011533 1.103120 4.243472 8.157858 8.337076 11.240680 10.755276 10.508175 10.772666 6.630057 4.941099 4.318901 3.870244 10.096470 9.118867 8.135128 1.768162 0.000000 5.400806 3.953187 7.010073 9.256604 7.991744 2.790265 2.484881 3.830725 4.466154 5.323192 5.911582 7.803015 9.119781 8.121631 10.194257 9.659197 6.612751 2.170289 4.161129 2.711330 3.490161 3.296419 9.362464 8.416807 1.102349 4.830209 7.947247 7.648972 11.077679 10.584962 9.947405 10.235782 6.644808 4.680582 3.713871 2.820590 10.409545 8.967736 8.741587 1.799535 1.806918 0.000000 4.313007 3.480387 4.436187 7.819453 7.789908 2.671915 4.835347 2.646072 5.660872 2.032246 2.064517 6.141658 7.139102 7.253647 8.280977 8.411734 5.091138 2.936122 4.287388 3.702181 2.189555 4.631094 6.641988 5.413040 4.234085 1.099041 5.802008 7.092942 9.231165 8.235502 8.584341 9.362330 5.705958 5.283167 3.274717 5.353723 7.435773 8.060375 5.238768 4.753623 4.290621 5.004752 0.000000 4.204448 5.934654 5.255901 3.565056 0.988355 8.740382 7.279478 8.270454 4.351868 6.812029 7.658702 3.300521 3.857036 2.049604 3.946201 2.854040 3.825815 7.509783 4.705139 6.542996 7.199881 5.162603 5.285110 5.762044 7.989354 7.473378 4.132760 2.340108 4.335221 4.874302 3.589442 2.602542 3.554422 4.120082 6.601179 5.479008 6.114396 2.626304 6.842044 7.362274 8.938022 8.273359 8.516842 0.000000 5.615384 4.151017 6.545314 9.594378 8.956423 0.991415 3.652102 2.798556 5.753226 4.103403 4.438634 7.927826 9.141426 8.693467 10.278416 10.078637 6.741029 2.020310 4.889337 3.255173 2.744456 4.530056 8.946322 7.776143 2.560903 3.313550 7.762672 8.315045 11.237943 10.401696 10.259668 10.895108 7.100129 5.790366 3.494424 4.761041 9.863701 9.597387 7.769602 3.553909 2.326049 2.977612 2.841250 9.482905 0.000000 5.137429 4.752846 7.012399 9.402991 7.937912 2.373464 0.993232 4.946083 3.857303 4.483355 6.055841 7.390586 8.880136 7.623944 9.677053 9.014506 6.565614 2.580939 4.527424 1.981130 4.021277 3.269797 9.166426 8.323988 3.138326 4.631128 7.200255 6.904364 10.690390 9.850678 9.009016 9.710269 6.987569 5.377312 2.354761 3.465814 10.191583 9.128105 8.694306 3.934356 3.863261 2.653008 4.642213 8.179382 3.169137 0.000000 4.603583 2.622124 4.302674 7.350019 7.625722 3.786137 5.703062 1.001858 6.160423 3.737484 2.058025 6.421456 7.155731 7.557443 8.576626 8.826911 5.009744 3.260029 4.013970 4.492695 1.950500 4.839742 6.636941 5.343548 3.742951 2.352380 6.517363 7.647804 9.343334 8.803320 9.305990 9.616858 5.126599 4.604142 4.649138 5.184081 7.432879 7.600431 5.134576 3.782147 3.504806 4.820804 2.623013 8.393645 3.559789 5.776705 0.000000 2.264694 3.890081 4.572209 5.827020 3.992014 5.019824 3.395761 5.763961 0.992396 3.751132 5.538192 3.735325 5.281984 3.547113 5.813694 4.931313 3.461299 4.129164 2.611876 2.755837 4.387441 1.995053 6.036545 5.697165 5.002417 4.617639 3.729800 2.754043 6.783686 6.143279 4.994003 5.557486 3.955427 3.124195 2.619001 2.854248 7.083562 5.400590 6.490211 4.910937 6.026727 5.108640 5.398093 4.206374 5.922124 4.167042 6.178800 0.000000 1.738199 2.757743 2.572052 5.466350 5.103633 4.029361 4.400222 3.996353 3.631960 1.005952 2.711929 3.412108 4.652832 4.407206 5.639447 5.575963 2.625102 3.424457 2.575273 3.043718 2.727780 3.155319 4.584807 3.700058 4.784335 2.006653 3.066195 4.232376 6.648446 5.686983 5.746608 6.519688 3.508988 3.526445 2.397053 4.191614 5.548466 5.572225 4.099719 4.875151 5.415951 5.412092 2.884002 5.815978 4.720488 4.717351 4.014977 3.058133 0.000000 3.085669 2.616235 1.894777 5.260263 5.918122 4.865032 6.085597 3.166983 5.491702 2.562789 1.004102 4.205196 4.790459 5.567638 6.166512 6.613547 3.020808 4.189532 3.398867 4.635294 2.721510 4.616812 4.138542 2.828211 5.201692 2.013047 4.198077 5.830543 6.951629 6.291893 7.072218 7.492176 3.471601 3.993735 4.362290 5.354137 4.937776 5.670693 2.716819 5.090487 5.448839 6.160577 2.882599 6.809569 5.119343 6.344628 2.595793 5.147242 2.460348 0.000000 C15H24O11 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 0 356.1538999999998 AuxInfo=1/0/N:25,16,15,23,24,14,12,22,20,17,19,26,18,13,21,5,9,7,10,11,6,4,8,3,1,2/E:(19,20)/CRV:4.3,5.3/rA:50OOOOOOOOOOOCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s4s12;s5s12;s13;s14s15;s1s3s12;s6;s1s2;s7s18;s2s8s18;s9s19s20;s13;s3s23;s18;s10s11s21;s12;s14;s15;s15;s16;s16;s17;s19;s20;s22;s23;s4;s24;s25;s25;s25;s26;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3953938 0.1352299 0.1142224 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= 20910 NPrTT= 106648 LenC2= 18022 LenP2D= 55741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.13D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1411.20316657454 -1411.21413437553 -0.010967800986 -1411.67365859291 -0.459524217379 -1411.70066263778 -0.027004044870 -1411.71601304221 -0.015350404439 -1411.72108362097 -0.005070578755 -1411.72128067669 -0.000197055720 -1411.72129415770 -0.000013481006 -1411.72166335043 -0.000369192736 -1411.72167064496 -0.000007294527 -1411.72166936490 0.000001280062 -1411.72167108020 -0.000001715306 -1411.72167110567 -0.000000025463 -1411.72167110847 -0.000000002803 -1411.72167110889 -0.000000000422 -1411.72167110892 -0.000000000025 -1411.72167110900 -0.000000000079 -1411.72167111 17 1.405451492438e+03 -8.977696742114e+03 3.327428479102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 2.39D+02 6.37D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 7.99D+01 2.73D+00. 150 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.85D-01 2.93D-02. 150 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 9.34D-05 8.27D-04. 103 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.23D-08 5.12D-06. 4 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.14D-12 5.75D-08. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 8.25D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.938 -5.178 194.539 -6.373 -2.381 151.165 352.545 -18.835 322.114 -4.240 -0.233 279.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11167.800S 2017-09-19T02:12:35.000+02:00 -18.82322 -18.81952 -18.80248 -18.79711 -18.77813 -18.77560 -18.77005 -18.76129 -18.75873 -18.75679 -18.74949 -10.03637 -10.02952 -10.01947 -10.00192 -9.98939 -9.97781 -9.97734 -9.97296 -9.97251 -9.95773 -9.93705 -9.92507 -9.91373 -9.90983 -9.88725 -1.02240 -0.99500 -0.97148 -0.96810 -0.95668 -0.95098 -0.93988 -0.93134 -0.92194 -0.92063 -0.90114 -0.78708 -0.73376 -0.72856 -0.71352 -0.69327 -0.66039 -0.65211 -0.62857 -0.61096 -0.58830 -0.57881 -0.57074 -0.55411 -0.52795 -0.51877 -0.50953 -0.50037 -0.49345 -0.48846 -0.48107 -0.46989 -0.46848 -0.45740 -0.44834 -0.44330 -0.43395 -0.42063 -0.41885 -0.41582 -0.40805 -0.39536 -0.39402 -0.38090 -0.37713 -0.37124 -0.36493 -0.36132 -0.35461 -0.34620 -0.34529 -0.33391 -0.33106 -0.32885 -0.32417 -0.31937 -0.31735 -0.31421 -0.30926 -0.30077 -0.29427 -0.29005 -0.28438 -0.28003 -0.27144 -0.27099 -0.25649 -0.25328 -0.24205 -0.23427 -0.23213 -0.22478 -0.22142 -0.21568 -0.20938 -0.03550 -0.00159 0.00846 0.01440 0.02486 0.03909 0.04473 0.05725 0.06116 0.06598 0.06867 0.07830 0.08265 0.08656 0.08822 0.09468 0.10059 0.10334 0.10789 0.11185 0.11713 0.11863 0.12476 0.12917 0.13366 0.13890 0.14156 0.14913 0.15830 0.16095 0.16247 0.16637 0.16854 0.17860 0.17924 0.18416 0.18922 0.19246 0.19584 0.20101 0.20337 0.21208 0.21714 0.22280 0.22572 0.23505 0.23793 0.24202 0.24486 0.25139 0.26207 0.26941 0.27908 0.28191 0.28646 0.29683 0.30035 0.31300 0.32057 0.33116 0.33484 0.33843 0.34296 0.34911 0.35597 0.36012 0.36310 0.37306 0.37964 0.38248 0.39091 0.39923 0.40523 0.40892 0.41941 0.42770 0.43155 0.43967 0.44710 0.45002 0.45717 0.46312 0.47478 0.48070 0.48485 0.49556 0.49912 0.51664 0.52329 0.53862 0.54791 0.55346 0.55750 0.57856 0.58361 0.59895 0.61656 0.62130 0.63340 0.63833 0.65009 0.66096 0.67745 0.68801 0.71323 0.72755 0.74031 0.76000 0.77807 0.78128 0.79654 0.81430 0.82110 0.83246 0.83709 0.84934 0.85023 0.86088 0.87338 0.87589 0.89555 0.89753 0.91023 0.91357 0.91640 0.92771 0.93703 0.94104 0.95085 0.96112 0.96202 0.97449 0.98341 1.00555 1.01027 1.02145 1.02771 1.03743 1.04331 1.05864 1.06877 1.07537 1.08580 1.08714 1.10496 1.11263 1.12077 1.12711 1.13283 1.13775 1.14241 1.15123 1.16288 1.16558 1.18177 1.20092 1.23020 1.23611 1.24610 1.26184 1.28062 1.30561 1.31744 1.33216 1.36496 1.40195 1.44044 1.46584 1.48052 1.50364 1.62038 1.68583 1.68940 1.70861 1.73942 1.77317 1.78963 1.81782 1.83304 1.87119 1.90461 22.35337 22.39603 22.45862 22.49274 22.53094 22.55944 22.57382 22.58310 22.59566 22.64564 22.64877 22.65881 22.66884 22.67291 22.69152 41.47686 41.48441 41.48855 41.51414 41.51897 41.54084 41.54691 41.57128 41.57562 41.59398 41.59676 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 O O O O O O O O O O O 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 -0.353905 -0.198033 -0.331691 -0.455305 -0.496982 -0.464935 -0.429065 -0.425723 -0.415434 -0.417242 -0.455695 -0.292901 0.266172 -0.144537 -0.555696 -0.443505 0.108800 0.188656 -0.109530 -0.204979 0.119629 -0.184830 -0.260663 -0.102576 -0.737852 -0.199657 0.283775 0.234843 0.245280 0.239924 0.230295 0.228500 0.263464 0.262621 0.295223 0.273805 0.243856 0.358353 0.244937 0.239144 0.235604 0.249798 0.265306 0.367886 0.352246 0.360655 0.383129 0.343167 0.385271 0.410397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O O C C C C C C C C C C C C C C C -0.353905 -0.198033 -0.331691 -0.096952 -0.129096 -0.112689 -0.068410 -0.042594 -0.072267 -0.031971 -0.045298 -0.009126 0.266172 0.090306 -0.070492 0.015290 0.372263 0.188656 0.153091 0.090244 0.119629 0.088975 -0.016807 0.142361 -0.013305 0.065649 0.00000 1.63324027e+00 -7.96287376e-01 -1.90353330e-01 2.38937905e+02 -5.17823591e+00 1.94539329e+02 -6.37319771e+00 -2.38128823e+00 1.51165103e+02 -0.0007 -0.0006 -0.0005 2.4898 7.8277 11.8606 24.1433 38.5512 48.1953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0888 38.3523 48.1707 72.6546 87.8807 105.5674 116.7474 129.5802 144.3482 155.5591 163.7464 171.3176 217.2366 225.1498 230.3434 232.6304 249.4321 266.2499 270.3864 281.6735 289.5016 294.5587 301.2807 308.9020 333.7142 339.1734 351.5560 357.0342 363.1638 380.2950 386.8093 413.4080 434.6220 441.6838 456.9224 464.2934 481.3784 505.4370 514.5317 527.8014 536.1900 546.0458 566.7062 574.9745 589.0932 618.3766 639.1661 652.8205 695.3500 710.8109 711.6015 723.8771 735.0667 749.6150 773.4800 785.4989 796.2661 822.8532 829.5908 833.7862 845.7855 894.1400 909.6720 910.4446 913.5491 926.1427 945.4027 955.1527 964.5001 990.1454 997.5023 999.2707 1018.8516 1021.4485 1027.8972 1045.5767 1058.1242 1077.0240 1083.2756 1097.2083 1111.2659 1123.9177 1130.0587 1132.5334 1159.1875 1168.6974 1189.7492 1190.4112 1210.9147 1224.8603 1225.7443 1234.7001 1243.7162 1249.2685 1262.7052 1270.7855 1285.7230 1287.4766 1295.7892 1299.9374 1302.2839 1307.7162 1314.3414 1329.4328 1338.7396 1347.3707 1363.0433 1375.0383 1387.2145 1388.5537 1394.9664 1396.9443 1413.8714 1423.8540 1452.2982 1453.5171 1457.8770 1465.1326 1487.3871 1636.9376 3002.8934 3005.8849 3007.7589 3010.1236 3019.0150 3035.5762 3053.9252 3055.9158 3068.7765 3072.1252 3094.8820 3097.0228 3114.6272 3116.1697 3165.5957 3195.5144 3267.6697 3332.0226 3343.0511 3397.3403 3537.4041 3543.3243 3561.0176 3592.8438 5.6235 5.3242 6.0410 6.3172 2.7714 5.0420 5.1542 5.1125 6.1802 5.2234 5.2396 7.3926 3.5288 3.4974 1.6940 2.6853 3.3850 2.5013 3.3521 2.7737 2.6452 3.9599 2.5451 3.0372 4.9514 3.2181 3.0334 3.0131 2.5915 3.2207 1.5901 4.1809 3.3968 4.1102 1.5404 4.6188 4.3266 4.4330 5.2736 4.1901 3.4798 5.0983 3.1538 2.4018 1.4899 1.6806 3.3743 4.1784 1.1877 3.3707 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