Gaussian 09 GINC-KIMIK2026 CBGUSER 000246952 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24605.inp" -scrdir="/scratch/" chk=000246952.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246952 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 39 12 40 4 5 6 9 11 24 7 25 26 8 27 28 10 29 30 10 31 32 12 33 34 35 14 15 13 36 18 19 16 37 17 38 20 41 20 42 21 43 22 44 45 23 46 23 47 48 1.4373 0.982 1.4375 0.9955 1.509 1.5058 1.5057 1.5588 1.5208 1.1284 1.5374 1.1114 1.1114 1.5373 1.1109 1.1154 1.5332 1.1084 1.1053 1.5331 1.1054 1.1088 1.5542 1.1182 1.1064 1.1057 1.4041 1.4031 1.5123 1.115 1.4029 1.4012 1.397 1.0907 1.3974 1.0912 1.3984 1.0886 1.3983 1.0887 1.3972 1.09 1.3975 1.0925 1.0878 1.3991 1.0887 1.3986 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 4 4 5 3 3 3 9 9 11 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 10 10 29 6 6 6 10 10 31 1 1 1 4 4 12 7 7 7 8 8 34 4 4 14 2 2 2 9 9 13 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 40 5 6 6 9 11 24 11 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 4 12 33 12 33 33 8 34 35 34 35 35 14 15 15 9 13 36 13 36 36 18 19 19 16 37 37 17 38 38 20 41 41 20 42 42 21 43 43 22 44 44 17 45 45 23 46 46 23 47 47 22 48 48 110.5267 109.8339 110.8053 111.7882 109.0783 110.2463 111.2497 111.1246 110.1339 105.6964 108.2275 109.4765 109.1373 112.1795 109.293 110.0852 106.5955 109.5057 112.5191 108.5007 110.1028 109.0541 107.0664 111.1338 109.4362 109.5409 109.6855 110.5505 106.3749 111.1951 109.5251 109.4347 110.5573 109.7012 106.3025 102.4705 111.5519 108.0201 115.0112 110.7678 108.7318 109.8565 110.1902 110.2239 110.2049 110.199 106.1079 118.1245 122.4754 119.382 108.0594 105.8379 108.4356 111.6041 111.6914 110.947 119.5409 120.4894 119.9697 120.2442 119.7664 119.9714 120.185 119.9908 119.8235 120.1801 119.8103 120.0092 120.2484 119.7672 119.9841 119.8414 120.1941 119.9627 119.9408 119.2121 120.8344 119.7528 120.1225 120.1241 120.1776 119.8436 119.9777 120.1186 119.8545 120.0265 119.9475 120.0061 120.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 40 40 40 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 24 24 24 3 3 9 9 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 4 4 4 33 33 33 4 4 15 15 4 4 14 14 2 2 9 9 36 36 12 12 19 19 12 12 18 18 11 11 37 37 11 11 38 38 14 14 41 41 15 15 42 42 13 13 43 43 13 13 44 44 18 18 46 46 19 19 47 47 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 12 33 9 13 36 9 11 24 9 11 24 7 25 26 7 25 26 8 27 28 8 27 28 1 12 33 1 12 33 1 12 33 14 15 14 15 14 15 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 2 13 36 2 13 36 2 13 36 16 37 16 37 17 38 17 38 18 19 18 19 18 19 21 43 21 43 22 44 22 44 20 41 20 41 20 42 20 42 17 45 17 45 16 45 16 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 -179.9797 -56.413 63.031 55.8379 175.5111 -65.3926 177.7031 -59.8117 60.8543 55.8025 178.2876 -61.0464 174.0746 54.4922 -63.4087 -62.4512 177.9664 60.0655 -174.7489 62.4589 -55.8189 62.3629 -60.4294 -178.7072 -165.5045 73.2752 -50.4988 71.3566 -49.8636 -173.6376 -45.3281 -166.5484 69.6776 149.74 -31.8204 -87.71 90.7296 27.384 -154.1764 58.7828 -62.5072 -178.7688 178.2695 56.9794 -59.2821 -64.9739 173.736 57.4745 -58.6265 178.8864 62.7219 65.5898 -56.8973 -173.0618 -177.2136 60.2993 -55.8652 -54.1678 67.4368 -175.7869 66.9761 -171.4193 -54.6431 -176.0302 -54.4256 62.3506 54.1 -67.4958 175.734 175.9889 54.3931 -62.3771 -67.0924 171.3118 54.5416 171.265 55.2967 -69.5472 -72.6019 171.4299 46.586 52.2435 -63.7248 171.4313 179.3519 0.8947 0.8625 -177.5946 -179.3816 0.9245 -0.9608 179.3452 153.368 -26.5839 -89.3142 90.7339 35.9437 -144.0081 179.3024 -1.1824 -0.7456 178.7697 -179.5508 1.7339 0.4975 -178.2177 -0.1818 -179.9761 178.2722 -1.5221 0.38 -179.8164 -179.9256 -0.122 -0.4064 179.8556 179.3874 -0.3506 0.3077 -179.9544 -179.4955 0.2424 0.3995 -179.9796 -179.1169 0.504 0.0979 -179.6747 178.792 -0.9806 0.1951 179.8329 -179.4253 0.2125 -0.4448 179.9175 179.3274 -0.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15749 LenP2D= 49470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.69D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00369 0.00506 0.00554 0.00644 0.00690 0.00746 0.01048 0.01179 0.01471 0.01534 0.01689 0.02037 0.02056 0.02075 0.02083 0.02093 0.02096 0.02105 0.02108 0.02110 0.02111 0.02114 0.02115 0.02117 0.02119 0.02122 0.02135 0.02274 0.03033 0.03106 0.03906 0.04258 0.04440 0.04690 0.04868 0.04923 0.04970 0.05439 0.05491 0.05600 0.05792 0.05918 0.06248 0.06271 0.06771 0.06949 0.07527 0.07837 0.08052 0.08076 0.08330 0.08560 0.09015 0.09118 0.09177 0.11974 0.12351 0.14817 0.15709 0.15818 0.15984 0.15989 0.15996 0.15997 0.15999 0.16000 0.16000 0.16007 0.16040 0.16292 0.17402 0.17726 0.18169 0.21237 0.21966 0.21996 0.22001 0.22008 0.22618 0.23560 0.23746 0.24696 0.25084 0.25545 0.26257 0.26490 0.27478 0.28026 0.28178 0.28755 0.29072 0.30455 0.30576 0.30850 0.31309 0.31733 0.31808 0.32028 0.32217 0.32427 0.32557 0.32676 0.32733 0.32775 0.33046 0.33077 0.33107 0.33130 0.34313 0.34619 0.34697 0.34842 0.34861 0.34966 0.34970 0.34975 0.35007 0.35027 0.35083 0.36411 0.40603 0.41021 0.41595 0.41645 0.41732 0.41985 0.45259 0.45321 0.45551 0.45697 0.45852 0.45965 0.46181 0.47172 0.50251 0.51057 0.65341 RFO step: Lambda=-2.62407466D-07. 1 2 0.00069509 0.00000026 0.00000015 0.00000004 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 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 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-0.00011 0.00008 -0.00019 -0.00001 0.00002 0.00002 -0.00008 -0.00008 0.00004 0.00004 -0.00014 -0.00014 0.00010 0.00001 0.00061 0.00052 -0.00008 0.00001 0.00017 0.00026 0.00004 0.00000 0.00014 0.00009 -0.00005 -0.00001 -0.00014 -0.00010 2.76799 1.87625 2.75909 1.96091 2.87449 2.83612 2.84214 2.96409 2.88973 2.10578 2.91257 2.07818 2.11143 2.91376 2.11008 2.08101 2.91863 2.09309 2.09150 2.91738 2.09167 2.09296 2.96192 2.09708 2.09690 2.09016 2.67479 2.68518 2.87832 2.09959 2.68319 2.67741 2.67058 2.07102 2.66746 2.07282 2.67060 2.07082 2.67327 2.07099 2.67308 2.07421 2.66934 2.06835 2.07091 2.67201 2.07130 2.67529 2.07170 2.07114 1.88644 1.85737 1.98224 1.95198 1.89265 1.90530 1.97637 1.91218 1.93568 1.84724 1.88242 1.93515 1.90282 1.91405 1.92138 1.91584 1.87354 1.93920 1.91224 1.90871 1.91752 1.90406 1.88113 1.94239 1.89922 1.89997 1.91426 1.93276 1.87364 1.94101 1.89927 1.89679 1.93364 1.91971 1.87168 1.83271 1.97162 1.90894 1.98313 1.90364 1.86297 1.91490 1.90829 1.93195 1.91028 1.93027 1.86744 2.07761 2.13522 2.06976 1.90127 1.92730 1.93991 1.92317 1.87714 1.89449 2.09636 2.10648 2.07962 2.11093 2.08048 2.09159 2.10479 2.09177 2.08654 2.09586 2.09112 2.09621 2.10045 2.08728 2.09545 2.10298 2.08798 2.09139 2.10013 2.06299 2.11952 2.08455 2.09943 2.09921 2.09545 2.09222 2.09543 2.10048 2.09145 2.09124 2.08750 2.09726 2.09831 3.12310 -0.98981 1.08236 0.54304 2.65731 -1.52222 -2.93328 -0.76765 1.33445 1.20069 -2.91686 -0.81476 3.03091 0.91291 -1.13378 -1.07088 3.09431 1.04763 -3.01539 1.14574 -0.91252 1.06863 -1.05342 -3.11168 -3.03059 1.08963 -0.98622 1.06319 -1.09978 3.10756 -0.97385 -3.13682 1.07051 2.38014 -0.79900 -1.75409 1.34996 0.26121 -2.91793 1.01896 -1.09239 -3.12924 3.12601 1.01465 -1.02219 -1.09848 3.07335 1.03650 -1.01054 3.13792 1.10514 1.10842 -1.02630 -3.05909 -3.11616 1.03230 -1.00048 -0.92304 1.17209 -3.05813 1.17948 -3.00857 -0.95561 -3.03897 -0.94384 1.10913 0.91779 -1.17613 3.05388 3.03250 0.93858 -1.11459 -1.18441 3.00486 0.95168 -3.05859 1.10780 -0.95428 -0.97306 -3.08986 1.13125 1.12592 -0.99088 -3.05295 3.10729 -0.01315 0.00182 -3.11862 -3.11185 0.04369 -0.00764 -3.13528 2.70666 -0.47621 -1.47532 1.62499 0.57604 -2.60683 3.08146 -0.10405 -0.01949 3.07818 -3.08648 0.09005 0.01423 -3.09243 0.00436 -3.13642 3.12467 -0.01612 0.00732 -3.13789 3.13501 -0.01020 -0.00474 3.13784 3.13604 -0.00457 -0.00105 3.13956 -3.13901 0.00160 0.00768 3.13564 -3.08990 0.03805 0.00281 -3.13179 3.10832 -0.02628 0.00950 3.13496 -3.11843 0.00703 -0.01476 -3.14021 3.11985 -0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000023 0.003140 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.806086e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 39 12 40 4 5 6 9 11 24 7 25 26 8 27 28 10 29 30 10 31 32 12 33 34 35 14 15 13 36 18 19 16 37 17 38 20 41 20 42 21 43 22 44 45 23 46 23 47 48 1.4648 0.9929 1.46 1.0377 1.5211 1.5008 1.5039 1.5684 1.5293 1.1143 1.5413 1.0997 1.1173 1.5419 1.1166 1.1012 1.5444 1.1076 1.1068 1.5438 1.1069 1.1076 1.5673 1.1097 1.1097 1.1061 1.4154 1.421 1.5232 1.1111 1.4198 1.4168 1.4132 1.0959 1.4115 1.0969 1.4132 1.0958 1.4146 1.0959 1.4145 1.0976 1.4125 1.0945 1.0959 1.414 1.0961 1.4157 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 4 4 5 3 3 3 9 9 11 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 10 10 29 6 6 6 10 10 31 1 1 1 4 4 12 7 7 7 8 8 34 4 4 14 2 2 2 9 9 13 12 12 18 11 11 16 11 11 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 40 5 6 6 9 11 24 11 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 4 12 33 12 33 33 8 34 35 34 35 35 14 15 15 9 13 36 13 36 36 18 19 19 16 37 37 17 38 38 20 41 41 20 42 42 21 43 43 22 44 44 17 45 45 23 46 46 23 47 47 22 48 48 108.0867 106.4455 113.573 111.8441 108.4314 109.1492 113.2476 109.5557 110.9081 105.8476 107.8557 110.8777 109.0304 109.6599 110.0808 109.7728 107.3467 111.1033 109.567 109.3632 109.8645 109.0951 107.7811 111.2897 108.815 108.8674 109.6827 110.7309 107.3521 111.2118 108.8262 108.6782 110.7808 109.9944 107.239 105.0243 112.9508 109.37 113.6275 109.0685 106.741 109.718 109.3381 110.6908 109.4541 110.5915 106.9965 119.0305 122.346 118.5891 108.954 110.4321 111.1467 110.1766 107.5381 108.5497 120.1105 120.6939 119.1533 120.9475 119.2007 119.8407 120.5938 119.8455 119.556 120.0839 119.8107 120.1053 120.3485 119.5914 120.0597 120.4928 119.6301 119.8305 120.33 118.2075 121.4309 119.4352 120.289 120.2758 120.0598 119.8776 120.058 120.3473 119.8325 119.819 119.6052 120.1646 120.2238 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 40 40 40 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 11 11 11 24 24 24 3 3 9 9 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 4 4 4 33 33 33 4 4 15 15 4 4 14 14 2 2 9 9 36 36 12 12 19 19 12 12 18 18 11 11 37 37 11 11 38 38 14 14 41 41 15 15 42 42 13 13 43 43 13 13 44 44 18 18 46 46 19 19 47 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 12 33 9 13 36 9 11 24 9 11 24 7 25 26 7 25 26 8 27 28 8 27 28 1 12 33 1 12 33 1 12 33 14 15 14 15 14 15 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 2 13 36 2 13 36 2 13 36 16 37 16 37 17 38 17 38 18 19 18 19 18 19 21 43 21 43 22 44 22 44 20 41 20 41 20 42 20 42 17 45 17 45 16 45 16 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 178.9377 -56.7081 62.0066 31.1301 152.2688 -87.1941 -168.0214 -43.9431 76.5037 68.8481 -167.0735 -46.6268 173.6492 52.2985 -64.9687 -61.3685 177.2808 60.0135 -172.7582 65.6595 -52.2736 61.2447 -60.3376 -178.2706 -173.6701 62.4054 -56.533 60.8842 -63.0403 178.0213 -55.8368 -179.7613 61.3003 136.3718 -45.7922 -100.5151 77.3209 14.9643 -167.1998 58.3793 -62.5951 -179.3008 179.11 58.1356 -58.5701 -62.9363 176.0892 59.3835 -57.9124 179.7837 63.3109 63.4958 -58.8081 -175.2809 -178.5554 59.1407 -57.3322 -52.8742 67.1741 -175.2 67.5903 -172.3614 -54.7355 -174.1111 -54.0628 63.5631 52.5826 -67.3951 174.9674 173.7484 53.7707 -63.8668 -67.8669 172.1554 54.5179 -175.2607 63.4446 -54.6922 -55.7544 -177.0491 64.8141 64.5079 -56.7868 -174.9236 178.0252 -0.7635 0.1072 -178.6814 -178.2891 2.5048 -0.444 -179.6501 155.1046 -27.2802 -84.4864 93.1288 33.0261 -149.3588 176.5485 -5.9388 -1.1033 176.4094 -176.8351 5.1807 0.8026 -177.1815 0.2504 -179.7087 179.0314 -0.9277 0.4258 -179.7919 179.6341 -0.5835 -0.2725 179.784 179.6864 -0.2571 -0.0626 179.8809 -179.8439 0.0996 0.4344 179.6583 -177.0734 2.1506 0.1658 -179.4391 178.0838 -1.521 0.5419 179.6203 -178.6807 0.3977 -0.8424 -179.9203 178.7625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695483 0.000000 3.679692 3.004361 0.000000 2.337380 3.127127 1.509050 0.000000 4.800816 4.375592 1.505754 2.481674 0.000000 4.100270 3.376029 1.505691 2.496214 2.452859 0.000000 6.122749 4.899159 2.484867 3.831825 1.537393 2.918989 0.000000 5.577813 4.010954 2.485177 3.841751 2.918511 1.537288 2.509599 0.000000 1.437273 2.422277 2.517006 1.558842 3.861053 2.931483 5.000371 4.306833 0.000000 6.442751 5.123874 2.945463 4.375475 2.532606 2.533363 1.533224 1.533121 5.263384 0.000000 2.907222 3.662558 2.500701 1.520776 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AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776908 0.000000 3.754426 2.653558 0.000000 2.407634 2.977943 1.521129 0.000000 4.933192 3.837558 1.500826 2.528299 0.000000 4.297241 3.298243 1.503938 2.505609 2.437537 0.000000 6.229986 4.288653 2.505352 3.882754 1.541290 2.918754 0.000000 5.724551 3.802246 2.511818 3.870866 2.923217 1.541921 2.525349 0.000000 1.464803 2.464701 2.517731 1.568418 3.875886 3.063718 4.998401 4.379842 0.000000 6.626409 4.710163 2.979017 4.431036 2.547445 2.546223 1.544444 1.543768 5.337409 0.000000 2.880098 3.621527 2.547318 1.529267 2.916930 3.866798 4.343922 5.057387 2.551571 5.300377 0.000000 2.528365 1.460029 3.079164 2.624292 4.372119 3.814709 5.221128 4.752520 1.567328 5.703735 3.124600 0.000000 3.038992 2.450410 4.434102 3.951932 5.814995 4.849079 6.569665 5.705572 2.534460 6.861622 4.522925 1.523191 0.000000 3.224290 4.977076 3.731205 2.538288 3.882658 4.881767 5.388086 6.174890 3.470662 6.326975 1.415427 4.272636 5.508026 0.000000 3.811207 3.438320 3.066982 2.585157 3.235380 4.547752 4.357438 5.441756 3.306637 5.555245 1.420955 3.189510 4.607239 2.438733 0.000000 4.318265 5.922257 4.915933 3.849059 4.851101 6.182637 6.262622 7.380542 4.680104 7.384558 2.461266 5.207254 6.396554 1.413192 2.822353 0.000000 4.773883 4.700494 4.427654 3.876971 4.342993 5.918043 5.393537 6.773651 4.558998 6.728278 2.460319 4.361808 5.640290 2.816824 1.411536 2.441982 0.000000 3.192607 3.736987 5.538867 4.755281 6.865225 6.055003 7.768498 7.041146 3.321481 8.158209 5.050353 2.550680 1.419841 5.769059 5.137755 6.474445 5.921434 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2.656820 4.327511 4.147993 2.157827 4.676147 2.150680 3.541760 4.690940 2.581231 3.460146 3.990629 4.605721 5.390221 5.459735 4.823213 6.605044 6.661777 7.163347 0.000000 4.994764 4.008133 2.130289 2.709514 1.099695 3.395801 2.179176 3.932274 4.086985 3.501204 2.478669 4.411353 5.924938 3.394090 2.480663 4.113167 3.389971 6.842914 6.657937 4.114649 8.216128 8.060272 8.754726 3.249272 0.000000 5.158856 4.745655 2.151576 2.825785 1.117337 2.678660 2.188420 3.306324 4.295493 2.819600 3.254521 5.100045 6.505381 3.867966 3.896860 4.880834 4.897090 7.488637 7.069721 5.326838 8.783587 8.428162 9.202100 2.782047 1.786188 0.000000 4.550217 4.319854 2.152558 2.801523 2.680561 1.116618 3.308259 2.189621 3.576504 2.824018 4.122462 4.628193 5.656175 4.864567 5.035269 6.200245 6.330853 6.750358 5.859666 6.835810 7.821102 7.066901 7.960891 2.497192 3.673467 2.433889 0.000000 3.853141 3.056881 2.138400 2.684615 3.399445 1.101226 3.923928 2.168220 2.638521 3.493382 4.174394 3.397245 4.147950 5.183858 4.894601 6.527247 6.296859 5.353886 4.137712 7.005780 6.311176 5.318456 6.297421 2.841379 4.239084 3.679837 1.791803 0.000000 6.348167 3.804656 2.762881 4.141653 2.168772 3.347813 1.107623 2.826587 5.037751 2.182768 4.499292 4.919187 6.216723 5.698748 4.201622 6.485810 5.211405 7.439669 6.473999 6.280300 8.666650 7.850173 8.850052 4.817534 2.490631 3.096268 4.012556 4.177344 0.000000 7.080537 5.297424 3.453248 4.685947 2.168827 3.912050 1.106777 3.494753 5.938305 2.195545 4.913428 6.185816 7.583040 5.793670 4.853914 6.507679 5.678498 8.734409 7.944036 6.458762 10.018408 9.335002 10.289392 5.042300 2.493832 2.503264 4.108323 4.961471 1.784099 0.000000 6.298552 4.613090 3.458701 4.665227 3.913863 2.168918 3.495084 1.106877 5.023374 2.195657 5.971684 5.494869 6.261729 7.013339 6.468726 8.280730 7.819918 7.596179 5.941714 8.639527 8.487219 7.044862 8.247342 4.770355 4.966165 4.101605 2.500509 2.483302 3.853381 4.351637 0.000000 5.822745 3.212188 2.773346 4.132954 3.359451 2.167492 2.833333 1.107552 4.386165 2.186128 5.234915 4.388442 5.234528 6.494536 5.383478 7.636439 6.711662 6.627902 4.978747 7.734494 7.594555 6.205698 7.416761 4.649260 4.197584 4.017353 3.095217 2.469523 2.685544 3.858229 1.782828 0.000000 2.110785 2.710773 2.721631 2.197425 4.184445 2.676176 5.128594 3.951663 1.109728 5.138251 3.502836 2.165643 2.707099 4.384473 4.299102 5.675380 5.608763 3.656717 3.128759 6.197807 4.660830 4.259059 4.911177 2.483094 4.648768 4.524518 3.180143 1.915370 5.226508 6.139528 4.387245 3.997355 0.000000 6.908198 5.537704 3.436255 4.711222 2.846131 2.848125 2.179835 2.180742 5.750222 1.109659 5.595491 6.364474 7.538744 6.427870 6.050735 7.509213 7.182395 8.782053 7.616677 7.847492 9.911416 8.894431 9.963570 4.701521 3.837591 2.664578 2.673146 3.837807 3.093475 2.490487 2.490722 3.096625 5.513110 0.000000 7.612164 5.318339 3.961275 5.455039 3.509824 3.508120 2.194493 2.192633 6.268249 1.106057 6.279328 6.466373 7.550124 7.353315 6.384028 8.355895 7.509895 8.896112 7.445709 8.428618 9.971571 8.700488 9.887740 5.762371 4.347013 3.845129 3.849127 4.335306 2.498097 2.569713 2.570401 2.499438 6.030582 1.781080 0.000000 2.721626 2.129924 3.522090 2.880302 4.569135 4.559139 5.512969 5.509771 2.177266 6.252143 2.791975 1.111063 2.152056 3.850429 2.541940 4.534327 3.491800 2.674190 3.400209 4.392515 4.069160 4.575074 4.847339 3.849681 4.334559 5.319366 5.306924 4.319183 5.163340 6.361659 6.355312 5.162779 3.070971 6.908325 7.024323 0.000000 3.127531 5.483478 4.004965 2.719010 4.240191 4.880010 5.780995 6.283510 3.589531 6.512445 2.172118 4.709110 5.825385 1.095936 3.431592 2.177037 3.912649 6.059324 6.937405 3.440362 7.305798 8.048693 8.212303 2.302657 3.987754 3.980818 4.651029 5.118828 6.240083 6.207039 6.993353 6.738950 4.324882 6.462457 7.589940 4.479386 0.000000 4.160913 2.671448 2.830416 2.806203 3.114732 4.269900 3.927258 4.930420 3.323971 5.097800 2.184858 2.820096 4.238654 3.436020 1.096884 3.919188 2.173258 4.976302 5.189148 3.441661 6.356635 6.520628 7.025463 3.847287 2.502506 4.018262 4.963950 4.593458 3.529616 4.531638 5.986290 4.683566 4.188765 5.766848 5.811885 2.308171 4.342070 0.000000 0.992863 4.026658 4.497706 3.285576 5.779845 4.902088 6.989115 6.259434 2.008593 7.300663 3.787497 2.676344 2.644191 4.147900 4.553788 5.134327 5.469734 2.518589 3.666977 5.727087 3.470013 4.375529 4.295365 3.468067 5.870939 6.062815 5.228867 4.274221 7.025340 7.895052 6.754523 6.253576 2.375618 7.636291 8.238988 2.950864 4.053744 4.791445 0.000000 3.812857 1.037682 1.679810 2.358823 2.813537 2.493470 3.309759 3.039013 2.404747 3.796323 3.106997 2.016506 3.281207 4.494295 3.061882 5.513063 4.419338 4.522834 3.694064 5.487912 5.736815 5.105625 5.980403 3.341932 3.085057 3.731526 3.495413 2.558264 2.959801 4.326759 3.969221 2.637870 2.661214 4.581825 4.498814 2.570160 4.974805 2.355520 4.286118 0.000000 4.946547 6.953620 5.844581 4.714334 5.735190 7.019817 7.167500 8.268911 5.512985 8.246126 3.449627 6.159071 7.264882 2.176628 3.918153 1.095831 3.437707 7.221878 8.564822 2.179814 8.473764 9.642637 9.606079 4.658574 5.039713 5.608769 6.911048 7.353129 7.473023 7.345749 9.120421 8.599821 6.461785 8.266807 9.240632 5.503560 2.503344 5.015005 5.722881 6.543297 0.000000 5.644743 5.026499 5.103262 4.755800 4.957131 6.602047 5.773554 7.286273 5.330949 7.176931 3.449064 4.853081 6.050001 3.912726 2.172850 3.437267 1.095925 6.323397 7.205198 2.180674 7.653371 8.392395 8.596258 5.578814 3.966576 5.633453 7.119169 6.987440 5.413460 5.996669 8.365607 7.095472 6.359039 7.732240 7.841632 3.925707 5.008540 2.493800 6.253716 4.846424 4.347031 0.000000 2.969451 4.088168 5.618337 4.641290 6.818434 6.344662 7.854870 7.437169 3.396334 8.415007 4.623327 2.753222 2.182129 5.164740 4.671158 5.696496 5.256461 1.097616 3.440129 5.744154 2.179534 3.918612 3.442997 5.264342 6.644264 7.403563 6.965561 5.776425 7.561127 8.742717 8.086646 7.100310 4.006344 8.995344 9.213281 2.460551 5.516385 4.698173 2.428556 4.752330 6.387457 5.678855 0.000000 4.531778 2.446397 4.484598 4.667148 5.866618 4.369154 6.171357 4.718573 3.515990 6.061375 5.644294 2.735457 2.161330 6.835024 5.723368 7.892781 6.951330 3.428127 1.094536 7.949327 3.921831 2.192207 3.453689 5.361367 6.276103 6.605581 5.320585 3.562682 5.752390 7.260586 5.045643 4.036665 3.084806 6.833613 6.525975 3.703759 7.091941 5.067512 4.280052 3.213945 8.830357 7.288854 4.330237 0.000000 5.970022 6.787833 6.268675 5.473717 6.025273 7.703681 7.173078 8.681711 6.188669 8.527480 3.945372 6.224107 7.365284 3.443398 3.445176 2.181820 2.182951 7.342318 8.684414 1.095878 8.633757 9.797610 9.781373 5.895367 5.039308 6.287256 7.904592 8.098022 7.151094 7.265207 9.692718 8.752529 7.266024 8.805493 9.354580 5.295757 4.347342 4.345816 6.650647 6.504552 2.515596 2.516079 6.465340 8.920276 0.000000 4.868456 5.854256 7.676829 6.805765 9.019627 8.083952 9.939637 9.072270 5.340449 10.268571 7.041329 4.727782 3.451610 7.541591 7.147346 8.102277 7.740710 2.178777 3.923986 8.201333 1.096085 3.440636 2.180181 7.302456 8.985932 9.591252 8.713857 7.278843 9.603051 10.911727 9.519256 8.644199 5.540075 10.869781 10.989636 4.769816 7.729069 7.060920 3.979700 6.681986 8.688159 8.082768 2.506809 5.017635 8.854662 0.000000 5.973779 4.860333 6.908267 6.844528 8.341603 6.664359 8.685152 7.030795 5.436947 8.461485 7.771064 4.730262 3.445682 8.794028 7.892681 9.795177 8.995454 3.918129 2.176662 9.892295 3.438940 1.096290 2.179359 7.396358 8.735431 9.010320 7.484648 5.700457 8.265574 9.779569 7.130431 6.379901 4.934225 9.177520 8.868899 5.527902 8.947691 7.325726 5.336571 5.703404 10.638710 9.299243 5.014562 2.528864 10.798285 4.346674 0.000000 6.101280 6.148463 8.193195 7.686776 9.645700 8.217972 10.285999 8.914552 6.133622 10.293841 8.319719 5.461184 3.939282 9.074747 8.452880 9.876924 9.311584 3.444294 3.446715 9.992546 2.181254 2.183470 1.096000 8.181958 9.847635 10.263077 8.933027 7.254862 9.895520 11.350138 9.134335 8.363991 5.909167 10.952034 10.852820 5.923431 9.203244 8.109943 5.215499 7.050785 10.575718 9.622190 4.348964 4.362821 10.769165 2.513688 2.512562 0.000000 0.3184734 0.1962190 0.1380159 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15704 LenP2D= 49318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.594321163380 -980.712803819343 -0.118482655963 -980.971412718045 -0.258608898701 -980.982197203857 -0.010784485812 -980.987893392201 -0.005696188344 -980.988578206750 -0.000684814549 -980.988613114229 -0.000034907479 -980.988618560792 -0.000005446564 -980.988496123064 0.000122437728 -980.988496483057 -0.000000359993 -980.988496542167 -0.000000059110 -980.988496804401 -0.000000262234 -980.988496809597 -0.000000005196 -980.988496809938 -0.000000000341 -980.988496809939 -0.000000000001 -980.988496809983 -0.000000000044 -980.988496810 16 9.766210336676e+02 -6.236362237511e+03 2.302611942198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46956732e-01 1.93570451e-01 -4.12573954e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000620257 -0.016388315 -0.016377051 -0.007755750 0.018784243 0.016868555 -0.000987236 -0.001547737 -0.011252968 -0.003310082 0.010045825 0.003385779 0.001810909 -0.004174414 0.012825670 0.010029685 0.001529931 0.011361129 -0.005471314 -0.002462356 0.001588861 0.003462218 0.004850630 -0.000817135 0.001360987 -0.000442433 -0.004701240 -0.003602506 0.005588531 0.003297104 0.000296328 0.007422577 -0.010445301 -0.001969732 0.001062062 0.003501879 -0.011399187 -0.006273756 0.000672548 0.000761598 0.000404580 -0.006438679 0.000782930 0.005399067 0.005445035 0.000475394 -0.008275986 -0.005800666 -0.001293534 -0.000285763 0.009820961 -0.003163726 -0.006026483 -0.002647070 -0.004394396 0.010911151 0.001262039 -0.002147512 -0.009683161 0.004046108 0.006659314 -0.008687896 -0.002677200 0.003654549 0.008028559 0.000596991 0.011006767 -0.000595957 -0.001438398 0.002653864 0.001935516 0.006288974 0.002901657 0.004730368 -0.002590071 0.001816613 0.001700115 -0.004745932 -0.003314466 -0.002604843 -0.003444773 -0.010627639 0.001926792 0.001358094 0.001447864 -0.000642738 -0.000993843 -0.001555538 -0.000563125 -0.000974037 0.000435886 0.000897419 -0.001618002 0.000053862 -0.001756411 -0.000789464 -0.000271929 -0.005800205 0.007071758 0.000042481 -0.001050939 -0.002428379 -0.000324651 0.000799534 0.000648601 0.003331873 -0.000662455 -0.009575950 -0.000066662 0.001605707 -0.002499456 -0.000857550 0.003149775 0.000988340 0.007777499 0.000852118 0.000437119 -0.003511125 -0.000077214 -0.004336363 -0.000178281 -0.004226817 -0.002847610 -0.000846587 -0.000417343 0.004931814 -0.002717971 -0.003591141 0.000731758 -0.000996682 -0.000311125 0.000901022 -0.001298376 -0.004991090 0.002227364 0.002692124 -0.004185473 -0.000928900 0.002625900 0.004206943 0.000515618 0.005361875 -0.000106267 -0.000404633 0.018784243 0.005350062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.002598197180 -981.002611668320 -0.000013471140 -981.002610877515 0.000000790805 -981.002611959107 -0.000001081592 -981.002611968257 -0.000000009150 -981.002611973713 -0.000000005457 -981.002611974079 -0.000000000365 -981.002611974129 -0.000000000050 -981.002611974 8 9.758994447206e+02 -6.214114671435e+03 2.291861978713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758947 -18.720996 -14.018583 -9.953831 -9.944078 -9.939186 -9.927912 -9.922323 -9.914516 -9.906978 -9.905337 -9.904759 -9.904666 -9.903746 -9.902625 -9.902084 -9.902036 -9.901834 -9.901642 -9.898321 -9.897040 -9.896717 -9.895025 -0.931662 -0.896468 -0.853466 -0.776479 -0.770891 -0.733434 -0.698125 -0.689719 -0.686049 -0.672642 -0.668648 -0.653878 -0.610897 -0.575925 -0.568280 -0.551680 -0.544098 -0.540211 -0.518411 -0.506788 -0.503867 -0.477218 -0.462101 -0.452746 -0.440479 -0.430368 -0.418784 -0.412341 -0.406810 -0.403030 -0.396696 -0.392596 -0.384618 -0.378561 -0.371234 -0.370031 -0.366742 -0.361650 -0.356587 -0.350243 -0.339946 -0.338106 -0.318761 -0.313196 -0.311005 -0.310041 -0.300465 -0.298113 -0.294328 -0.289787 -0.288884 -0.282796 -0.275717 -0.262693 -0.225091 -0.223877 -0.221941 -0.220352 -0.215363 -0.194113 -0.188124 -0.042109 -0.037380 -0.034769 -0.032808 0.047814 0.070517 0.079866 0.083156 0.087414 0.092265 0.097978 0.100024 0.104923 0.107974 0.117187 0.119766 0.125201 0.131470 0.133986 0.135682 0.137190 0.141655 0.143551 0.151499 0.153344 0.155464 0.161197 0.163580 0.172581 0.175966 0.177830 0.187045 0.189027 0.191040 0.197643 0.199715 0.200629 0.206343 0.213497 0.217652 0.221256 0.225374 0.230426 0.238585 0.243781 0.249813 0.256780 0.262316 0.273758 0.276495 0.281085 0.286050 0.291833 0.296314 0.301384 0.303366 0.310133 0.317072 0.322695 0.334572 0.339958 0.341723 0.345444 0.348794 0.352665 0.360191 0.365042 0.366632 0.369977 0.371449 0.377637 0.381183 0.389137 0.391526 0.401057 0.405731 0.407465 0.410380 0.414218 0.417026 0.423121 0.425954 0.435379 0.438098 0.440917 0.451611 0.461084 0.461767 0.473244 0.485126 0.493344 0.499740 0.504425 0.506155 0.523575 0.535446 0.543768 0.555471 0.558647 0.577805 0.585921 0.592500 0.609944 0.618679 0.621342 0.630131 0.633662 0.637431 0.660634 0.667664 0.675090 0.688354 0.709202 0.712487 0.725950 0.752698 0.755795 0.786639 0.795920 0.810096 0.826554 0.861503 0.874012 0.885828 0.904932 0.913368 0.917321 0.920351 0.934917 0.946405 0.955104 0.964409 0.970631 0.976947 0.995202 0.996968 1.012297 1.023902 1.035029 1.055897 1.061501 1.068443 1.092006 1.097862 1.102620 1.114397 1.119396 1.140434 1.144542 1.151047 1.162909 1.168077 1.177160 1.185011 1.189831 1.213047 1.235437 1.260988 1.270378 1.287764 1.314824 1.343421 1.344543 1.360033 1.400795 1.426729 1.468100 1.478405 1.509142 1.543080 1.626938 1.788388 1.823044 22.319629 22.372255 22.491558 22.525681 22.555560 22.561977 22.562342 22.583200 22.603564 22.614836 22.646274 22.663372 22.668108 22.673996 22.687777 22.689729 22.701997 22.708505 22.785074 22.792067 31.557912 41.552267 41.605657 29.117696 29.117365 22.049305 15.958469 15.957353 15.957858 15.957531 15.957655 15.954413 15.953928 15.955786 15.955306 15.956135 15.955964 15.954502 15.953865 15.955968 15.954853 15.956152 15.957548 15.957711 15.958138 15.954566 2.458543 2.420742 1.771002 1.490421 1.512295 1.433548 1.647867 1.511989 1.540203 1.603317 1.608487 1.661738 1.616388 1.483504 1.466286 1.491191 1.452866 1.470406 1.475019 1.481647 1.206655 1.230622 1.120835 1.071518 1.264257 1.329541 1.246189 1.392211 1.209886 1.236158 1.297645 1.326804 1.234747 1.207852 1.197030 1.330727 1.225801 1.391708 1.341610 1.286638 1.338499 1.317652 1.083204 1.333439 1.171432 1.496754 1.503362 1.397187 1.414096 1.567741 1.242841 1.448931 1.476828 1.900012 1.329151 1.273781 1.157564 1.690862 1.658494 1.983622 2.010307 1.442161 1.387222 1.395327 1.439072 1.903338 1.335156 1.190373 1.391984 1.182588 1.432933 1.429708 1.394202 1.171223 1.336750 1.223521 1.310481 1.301971 1.369720 1.160760 1.241763 1.274004 1.351468 1.207644 1.438647 1.700106 1.485602 1.511340 1.325784 1.343641 1.458449 1.602855 1.498028 1.438477 1.409105 1.412270 1.458313 1.471672 1.372082 1.470033 1.450642 1.344707 1.266925 1.418661 1.343982 1.476917 1.277177 1.588713 1.423678 1.411039 1.359662 1.330015 1.364768 1.529216 1.399389 1.613139 1.618827 1.534941 1.693035 1.776712 1.483046 1.793880 1.480831 1.617043 1.700139 1.922435 1.723132 2.103926 1.801242 1.636213 1.836269 1.483844 1.733857 1.717264 1.696406 1.775452 1.696639 1.737850 1.976662 1.983143 1.900239 1.944639 2.027363 1.963714 2.185266 2.096392 1.941761 2.199438 2.323005 2.024853 2.104549 1.727321 2.167316 1.933828 2.223171 2.123006 2.119822 2.028138 2.007552 2.246474 2.078466 2.044059 2.015553 2.215542 2.874052 2.012947 2.809019 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13234 0.85944 0.94318 0.92506 1.04510 1.15644 1.23875 0.26448 0.40881 0.47015 1.13232 0.85946 0.93609 0.93622 1.10229 1.13544 1.20477 0.28763 0.40782 0.47615 1.15947 0.83078 0.81971 0.84313 0.97242 0.90178 1.11039 0.17360 0.10841 0.32149 1.17437 0.81388 0.72371 0.67339 0.86448 0.81801 0.90427 0.05908 0.01076 0.16872 1.17433 0.81416 0.73074 0.64648 0.76964 0.93836 0.92217 0.05369 0.13620 0.17614 1.17434 0.81413 0.73078 0.62817 0.94910 0.80534 0.87184 0.20501 0.03985 0.14708 1.17428 0.81422 0.72286 0.62921 0.91872 0.85300 0.89092 0.18607 0.05377 0.16324 1.17428 0.81422 0.72254 0.63151 0.87704 0.88036 0.90590 0.09990 0.12703 0.17852 1.17447 0.81389 0.73802 0.60050 0.86400 0.82375 0.84259 0.11183 0.11946 0.11070 1.17430 0.81428 0.72379 0.61461 0.86846 0.88334 0.90435 0.10237 0.13895 0.17419 1.17437 0.81389 0.75201 0.41307 0.78356 0.88703 0.91722 0.18980 -0.13786 -0.30059 1.17440 0.81390 0.73347 0.64915 0.87079 0.85844 0.83327 0.06864 0.14480 0.08560 1.17441 0.81384 0.75409 0.43038 0.90422 0.91655 0.76072 -0.17863 -0.21349 0.20974 1.17440 0.81400 0.75420 0.55985 0.76886 0.90148 0.93870 0.21524 0.09331 0.21667 1.17436 0.81396 0.74992 0.55408 0.77724 0.92089 0.92290 0.23164 0.13200 0.12672 1.17441 0.81413 0.75456 0.52866 0.77153 0.91094 0.92249 0.23642 0.10691 0.01098 1.17440 0.81411 0.75298 0.54065 0.76983 0.89944 0.93818 0.21837 0.00752 0.15167 1.17438 0.81403 0.74830 0.56017 0.91721 0.92996 0.76926 0.07310 0.21564 0.27356 1.17439 0.81401 0.75263 0.55783 0.92537 0.93096 0.75359 0.07498 0.18551 0.22945 1.17442 0.81416 0.75483 0.54146 0.77154 0.91617 0.91436 0.23164 0.13541 -0.01017 1.17442 0.81415 0.75528 0.52147 0.91846 0.92661 0.75729 0.04669 0.06643 0.24667 1.17442 0.81414 0.75536 0.52440 0.91744 0.92961 0.75415 0.00055 0.10906 0.24416 1.17442 0.81417 0.75491 0.53525 0.93426 0.90697 0.76080 0.14024 -0.02235 0.24183 0.51326 0.24818 0.51680 0.22449 0.51174 0.29762 0.51193 0.29138 0.51915 0.25536 0.51174 0.27642 0.51329 0.28596 0.51335 0.28587 0.51120 0.26776 0.51898 0.25768 0.51318 0.29521 0.51512 0.26530 0.51465 0.25472 0.51624 0.24592 0.51483 0.20015 0.48232 0.15670 0.44648 0.18291 0.51622 0.25928 0.51630 0.25486 0.51490 0.22024 0.51077 0.21315 0.51596 0.25607 0.51625 0.25776 0.51628 0.26068 0.51607 0.25763 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.443748 -0.478188 -0.241174 -0.210676 -0.361905 -0.365638 -0.406291 -0.411302 -0.199216 -0.398642 0.507503 -0.232463 0.428179 -0.436712 -0.403718 -0.231039 -0.267164 -0.475632 -0.398731 -0.243816 -0.227463 -0.223303 -0.240514 0.238559 0.258711 0.190637 0.196685 0.225485 0.211845 0.200741 0.200778 0.221041 0.223337 0.191603 0.219577 0.230637 0.237838 0.285012 0.360980 0.370609 0.224503 0.228837 0.264856 0.276079 0.227973 0.225987 0.223040 0.226303 0.00000 -7.32908126e-01 3.19118947e-01 -6.65675999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8629 0.8111 -1.6920 2.6440 -125.7455 -126.4805 -140.6398 -2.5478 -3.2292 -4.6732 5.2098 4.4748 -9.6845 -2.5478 -3.2292 -4.6732 95.8103 -31.3879 2.5668 -1.9736 0.4348 -10.9506 -15.9264 -18.0863 3.5128 2.4236 -6062.1580 -3554.8483 -819.9310 -90.4937 -83.0292 73.1562 -30.3361 -52.4074 -48.1494 -1571.0370 -1265.9377 -736.0890 24.7102 -10.9177 -2.1282 0 -981.002612 7.967E-9 2.711E-5 3.87334,3.3268807,-7.2002206,-1.8942412,-2.4008093,-3.4743792 C01 [X(C20H25N1O2)] -0.7329081 0.3191189 -0.665676 @ -0.000074314 0.000020618 0.000001396 0.000036388 0.000046253 0.000055149 -0.000106706 -0.000054496 0.000056632 -0.000053133 -0.000014123 0.000044486 -0.000017911 0.000025829 -0.000028342 0.000020309 0.000053029 -0.000024215 0.000009151 -0.000009146 -0.000018506 0.000021211 0.000003165 -0.000034630 0.000107195 0.000004543 -0.000033990 -0.000022329 0.000021840 0.000002890 0.000027631 0.000045946 -0.000034836 0.000008508 -0.000026580 -0.000009602 -0.000073610 0.000030724 0.000020347 -0.000006727 0.000007326 0.000011044 0.000014889 0.000041692 -0.000050825 -0.000015568 -0.000013660 -0.000001222 0.000007328 -0.000017658 0.000040237 0.000024288 -0.000028142 -0.000031655 0.000020296 0.000045001 0.000030771 -0.000005541 0.000001351 0.000002862 -0.000015617 -0.000010826 0.000003925 0.000006722 -0.000025437 -0.000016866 0.000009119 0.000021137 0.000009716 0.000015100 -0.000010227 0.000005069 0.000008304 -0.000020725 0.000001243 -0.000008724 0.000002346 0.000020227 0.000005502 -0.000009964 0.000007154 0.000008160 -0.000013930 -0.000002309 -0.000000811 0.000012111 -0.000007074 0.000004116 -0.000019924 -0.000000981 0.000017663 -0.000019349 -0.000010277 -0.000003728 0.000000498 -0.000003408 -0.000005425 0.000010514 0.000008837 0.000018743 -0.000004489 0.000009468 -0.000010832 0.000008711 -0.000004067 0.000029708 0.000008100 0.000014760 -0.000001502 -0.000009362 0.000000674 -0.000013928 -0.000004302 0.000019725 -0.000000247 0.000001235 0.000006800 0.000036321 -0.000060520 -0.000095916 0.000002042 -0.000007709 0.000008127 -0.000006132 0.000005220 0.000003203 0.000007772 -0.000012448 0.000031454 -0.000017849 -0.000019482 -0.000014513 -0.000001647 -0.000000056 0.000006094 -0.000005785 -0.000006423 -0.000001920 0.000001090 0.000003489 0.000006163 0.000000510 -0.000001700 -0.000003300 286.2194999999998 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246952 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23918.inp" -scrdir="/scratch/" chk=000246952-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246952 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000032 0.029702 0.009874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.565344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.3506384710 280 652 280 84 84 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 48 48 48 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 0 286.2194999999998 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776908 0.000000 3.754425 2.653558 0.000000 2.407634 2.977943 1.521128 0.000000 4.933192 3.837558 1.500826 2.528298 0.000000 4.297241 3.298243 1.503938 2.505609 2.437537 0.000000 6.229986 4.288653 2.505352 3.882753 1.541289 2.918754 0.000000 5.724551 3.802246 2.511818 3.870866 2.923217 1.541921 2.525349 0.000000 1.464803 2.464701 2.517730 1.568418 3.875885 3.063717 4.998400 4.379842 0.000000 6.626409 4.710164 2.979017 4.431035 2.547444 2.546223 1.544444 1.543768 5.337409 0.000000 2.880098 3.621528 2.547318 1.529267 2.916929 3.866798 4.343922 5.057386 2.551571 5.300377 0.000000 2.528365 1.460029 3.079164 2.624292 4.372119 3.814709 5.221127 4.752520 1.567328 5.703735 3.124600 0.000000 3.038991 2.450410 4.434102 3.951932 5.814995 4.849079 6.569664 5.705573 2.534460 6.861622 4.522925 1.523191 0.000000 3.224291 4.977076 3.731205 2.538289 3.882658 4.881767 5.388086 6.174890 3.470662 6.326975 1.415427 4.272636 5.508026 0.000000 3.811207 3.438321 3.066982 2.585157 3.235380 4.547752 4.357438 5.441756 3.306637 5.555245 1.420955 3.189510 4.607239 2.438733 0.000000 4.318265 5.922257 4.915933 3.849059 4.851101 6.182637 6.262622 7.380542 4.680103 7.384558 2.461266 5.207253 6.396553 1.413191 2.822353 0.000000 4.773883 4.700495 4.427654 3.876971 4.342993 5.918044 5.393537 6.773651 4.558998 6.728278 2.460319 4.361808 5.640290 2.816824 1.411536 2.441982 0.000000 3.192607 3.736987 5.538867 4.755281 6.865225 6.055003 7.768498 7.041146 3.321482 8.158210 5.050354 2.550681 1.419841 5.769060 5.137756 6.474445 5.921434 0.000000 4.113927 2.826539 4.936162 4.785444 6.364070 4.986616 6.870388 5.574005 3.407584 6.892132 5.620119 2.555517 1.416814 6.692015 5.719899 7.678700 6.848300 2.446069 0.000000 4.991694 5.813484 5.202268 4.377915 5.046424 6.625385 6.268040 7.643540 5.132638 7.563663 2.849496 5.250232 6.460088 2.448772 2.451815 1.413214 1.414626 6.548923 7.753385 0.000000 4.322456 4.884497 6.795510 6.055500 8.176498 7.135653 9.017176 8.054846 4.547986 9.282182 6.439604 3.853377 2.460725 7.099406 6.549822 7.791247 7.297131 1.414546 2.827981 7.888010 0.000000 5.041145 4.224484 6.312195 6.078008 7.758587 6.254052 8.253713 6.808576 4.610076 8.190187 6.893546 3.852974 2.454365 7.866558 7.012488 8.815708 8.063935 2.821924 1.412547 8.910547 2.445668 0.000000 5.129286 5.083839 7.127719 6.623395 8.569995 7.222825 9.233786 7.956396 5.081212 9.298944 7.247596 4.365277 2.843286 8.046750 7.372872 8.869343 8.265237 2.450289 2.453616 8.975302 1.413952 1.415708 0.000000 2.553591 3.977070 2.165713 1.114334 2.922723 2.656821 4.327511 4.147993 2.157827 4.676147 2.150680 3.541760 4.690940 2.581231 3.460146 3.990628 4.605721 5.390222 5.459735 4.823213 6.605044 6.661777 7.163347 0.000000 4.994764 4.008133 2.130289 2.709513 1.099695 3.395801 2.179176 3.932274 4.086985 3.501204 2.478668 4.411352 5.924938 3.394090 2.480662 4.113166 3.389972 6.842914 6.657937 4.114649 8.216128 8.060272 8.754726 3.249272 0.000000 5.158857 4.745656 2.151576 2.825785 1.117337 2.678661 2.188420 3.306324 4.295493 2.819599 3.254521 5.100046 6.505381 3.867966 3.896860 4.880834 4.897090 7.488638 7.069721 5.326838 8.783588 8.428162 9.202101 2.782047 1.786188 0.000000 4.550217 4.319854 2.152558 2.801523 2.680561 1.116619 3.308259 2.189621 3.576504 2.824018 4.122462 4.628194 5.656175 4.864568 5.035270 6.200245 6.330854 6.750359 5.859667 6.835811 7.821102 7.066901 7.960892 2.497193 3.673467 2.433889 0.000000 3.853141 3.056881 2.138401 2.684615 3.399445 1.101226 3.923928 2.168221 2.638520 3.493382 4.174394 3.397245 4.147950 5.183859 4.894602 6.527247 6.296860 5.353887 4.137713 7.005781 6.311176 5.318456 6.297421 2.841380 4.239085 3.679838 1.791804 0.000000 6.348167 3.804657 2.762882 4.141652 2.168771 3.347813 1.107622 2.826586 5.037750 2.182767 4.499292 4.919187 6.216723 5.698748 4.201622 6.485810 5.211405 7.439670 6.473999 6.280301 8.666651 7.850173 8.850053 4.817534 2.490631 3.096267 4.012556 4.177345 0.000000 7.080537 5.297425 3.453248 4.685946 2.168827 3.912050 1.106776 3.494752 5.938304 2.195544 4.913428 6.185815 7.583040 5.793670 4.853913 6.507678 5.678498 8.734409 7.944036 6.458762 10.018408 9.335001 10.289392 5.042299 2.493832 2.503262 4.108323 4.961471 1.784099 0.000000 6.298552 4.613090 3.458701 4.665227 3.913863 2.168918 3.495085 1.106877 5.023374 2.195658 5.971684 5.494869 6.261729 7.013339 6.468726 8.280730 7.819919 7.596179 5.941714 8.639528 8.487219 7.044862 8.247342 4.770355 4.966166 4.101605 2.500509 2.483302 3.853381 4.351637 0.000000 5.822745 3.212188 2.773347 4.132954 3.359451 2.167492 2.833333 1.107552 4.386165 2.186128 5.234916 4.388442 5.234528 6.494536 5.383478 7.636439 6.711662 6.627903 4.978748 7.734495 7.594556 6.205697 7.416762 4.649261 4.197584 4.017353 3.095217 2.469524 2.685543 3.858229 1.782828 0.000000 2.110785 2.710773 2.721631 2.197426 4.184446 2.676176 5.128594 3.951663 1.109728 5.138252 3.502837 2.165644 2.707099 4.384475 4.299103 5.675380 5.608764 3.656717 3.128758 6.197808 4.660830 4.259058 4.911177 2.483095 4.648769 4.524519 3.180143 1.915370 5.226508 6.139528 4.387245 3.997356 0.000000 6.908199 5.537705 3.436255 4.711222 2.846132 2.848126 2.179836 2.180742 5.750221 1.109659 5.595491 6.364474 7.538745 6.427870 6.050735 7.509213 7.182396 8.782054 7.616678 7.847493 9.911417 8.894431 9.963571 4.701521 3.837591 2.664577 2.673146 3.837808 3.093475 2.490486 2.490723 3.096626 5.513110 0.000000 7.612164 5.318339 3.961275 5.455038 3.509824 3.508119 2.194493 2.192633 6.268248 1.106057 6.279327 6.466372 7.550124 7.353315 6.384029 8.355895 7.509896 8.896112 7.445709 8.428619 9.971571 8.700487 9.887740 5.762371 4.347013 3.845128 3.849126 4.335306 2.498097 2.569713 2.570401 2.499438 6.030582 1.781080 0.000000 2.721626 2.129925 3.522090 2.880302 4.569135 4.559140 5.512969 5.509771 2.177266 6.252144 2.791976 1.111063 2.152056 3.850429 2.541940 4.534327 3.491800 2.674191 3.400209 4.392515 4.069160 4.575074 4.847339 3.849681 4.334559 5.319366 5.306925 4.319184 5.163341 6.361659 6.355313 5.162780 3.070972 6.908326 7.024323 0.000000 3.127532 5.483478 4.004965 2.719011 4.240191 4.880010 5.780995 6.283510 3.589531 6.512445 2.172118 4.709111 5.825385 1.095937 3.431592 2.177037 3.912650 6.059324 6.937405 3.440363 7.305797 8.048693 8.212303 2.302656 3.987754 3.980819 4.651029 5.118829 6.240083 6.207039 6.993353 6.738950 4.324882 6.462457 7.589940 4.479386 0.000000 4.160913 2.671448 2.830416 2.806202 3.114731 4.269900 3.927258 4.930419 3.323971 5.097800 2.184858 2.820095 4.238654 3.436020 1.096884 3.919189 2.173259 4.976303 5.189147 3.441661 6.356635 6.520627 7.025463 3.847286 2.502507 4.018263 4.963950 4.593459 3.529616 4.531637 5.986290 4.683566 4.188765 5.766848 5.811885 2.308171 4.342070 0.000000 0.992863 4.026657 4.497706 3.285576 5.779845 4.902088 6.989114 6.259434 2.008593 7.300663 3.787498 2.676344 2.644190 4.147901 4.553788 5.134327 5.469734 2.518589 3.666976 5.727088 3.470013 4.375528 4.295365 3.468067 5.870939 6.062816 5.228868 4.274221 7.025340 7.895051 6.754522 6.253576 2.375618 7.636291 8.238988 2.950864 4.053744 4.791444 0.000000 3.812857 1.037682 1.679811 2.358823 2.813537 2.493470 3.309759 3.039013 2.404747 3.796323 3.106997 2.016506 3.281207 4.494295 3.061882 5.513063 4.419339 4.522834 3.694064 5.487912 5.736815 5.105625 5.980403 3.341932 3.085057 3.731526 3.495413 2.558265 2.959801 4.326760 3.969221 2.637871 2.661215 4.581826 4.498815 2.570160 4.974806 2.355520 4.286118 0.000000 4.946547 6.953620 5.844580 4.714334 5.735190 7.019818 7.167499 8.268911 5.512985 8.246126 3.449626 6.159070 7.264882 2.176627 3.918152 1.095831 3.437706 7.221877 8.564821 2.179814 8.473763 9.642636 9.606078 4.658573 5.039712 5.608769 6.911048 7.353129 7.473023 7.345748 9.120421 8.599821 6.461785 8.266807 9.240632 5.503559 2.503344 5.015005 5.722881 6.543297 0.000000 5.644743 5.026499 5.103262 4.755800 4.957131 6.602047 5.773554 7.286273 5.330949 7.176931 3.449064 4.853080 6.050001 3.912725 2.172849 3.437268 1.095925 6.323398 7.205199 2.180674 7.653371 8.392395 8.596258 5.578814 3.966576 5.633453 7.119169 6.987440 5.413461 5.996669 8.365608 7.095473 6.359040 7.732241 7.841632 3.925707 5.008541 2.493800 6.253716 4.846424 4.347031 0.000000 2.969451 4.088168 5.618337 4.641290 6.818434 6.344662 7.854870 7.437170 3.396335 8.415007 4.623327 2.753222 2.182129 5.164740 4.671158 5.696496 5.256461 1.097616 3.440129 5.744155 2.179534 3.918613 3.442997 5.264342 6.644264 7.403564 6.965561 5.776425 7.561128 8.742717 8.086647 7.100310 4.006344 8.995345 9.213281 2.460552 5.516385 4.698172 2.428556 4.752330 6.387456 5.678855 0.000000 4.531777 2.446396 4.484597 4.667147 5.866617 4.369153 6.171357 4.718572 3.515989 6.061374 5.644294 2.735457 2.161331 6.835024 5.723368 7.892780 6.951330 3.428127 1.094537 7.949327 3.921832 2.192207 3.453690 5.361367 6.276103 6.605581 5.320585 3.562682 5.752390 7.260586 5.045642 4.036665 3.084805 6.833613 6.525974 3.703759 7.091941 5.067511 4.280052 3.213944 8.830356 7.288853 4.330237 0.000000 5.970022 6.787833 6.268674 5.473716 6.025272 7.703681 7.173077 8.681710 6.188669 8.527479 3.945372 6.224106 7.365283 3.443397 3.445175 2.181820 2.182951 7.342318 8.684414 1.095877 8.633756 9.797609 9.781373 5.895367 5.039308 6.287256 7.904592 8.098022 7.151094 7.265206 9.692718 8.752528 7.266024 8.805492 9.354580 5.295756 4.347342 4.345816 6.650647 6.504552 2.515596 2.516078 6.465340 8.920275 0.000000 4.868456 5.854255 7.676829 6.805766 9.019627 8.083952 9.939636 9.072270 5.340449 10.268571 7.041330 4.727782 3.451610 7.541591 7.147346 8.102277 7.740710 2.178777 3.923986 8.201333 1.096085 3.440637 2.180181 7.302456 8.985932 9.591253 8.713858 7.278844 9.603052 10.911727 9.519256 8.644200 5.540075 10.869782 10.989636 4.769816 7.729069 7.060920 3.979700 6.681986 8.688158 8.082768 2.506809 5.017636 8.854662 0.000000 5.973778 4.860333 6.908267 6.844529 8.341603 6.664359 8.685152 7.030796 5.436947 8.461486 7.771064 4.730262 3.445683 8.794028 7.892682 9.795177 8.995454 3.918129 2.176663 9.892296 3.438940 1.096290 2.179359 7.396358 8.735431 9.010321 7.484649 5.700457 8.265574 9.779570 7.130431 6.379902 4.934225 9.177521 8.868900 5.527903 8.947691 7.325726 5.336570 5.703404 10.638710 9.299243 5.014562 2.528865 10.798285 4.346674 0.000000 6.101280 6.148463 8.193195 7.686777 9.645699 8.217971 10.285999 8.914552 6.133622 10.293841 8.319719 5.461185 3.939282 9.074748 8.452880 9.876924 9.311584 3.444293 3.446714 9.992547 2.181255 2.183471 1.096000 8.181959 9.847635 10.263078 8.933027 7.254861 9.895520 11.350137 9.134335 8.363991 5.909167 10.952034 10.852820 5.923432 9.203244 8.109943 5.215499 7.050785 10.575718 9.622191 4.348964 4.362821 10.769165 2.513688 2.512562 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:20,23,10,16,17,21,22,7,8,14,15,18,19,5,6,11,13,4,12,9,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:48OONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s7s8;s4;s2s9;s12;s11;s11;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s14;s15;s1;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3184734 0.1962190 0.1380159 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= 17766 NPrTT= 89811 LenC2= 15704 LenP2D= 49318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.628417739826 -980.731268101165 -0.102850361338 -980.976301786942 -0.245033685777 -980.992926717719 -0.016624930777 -981.001082109678 -0.008155391959 -981.002119255720 -0.001037146042 -981.002164227461 -0.000044971742 -981.002172567593 -0.000008340131 -981.002636846016 -0.000464278423 -981.002637275150 -0.000000429134 -981.002637329550 -0.000000054400 -981.002637579263 -0.000000249713 -981.002637592429 -0.000000013166 -981.002637592880 -0.000000000451 -981.002637593040 -0.000000000160 -981.002637593059 -0.000000000020 -981.002637593 16 9.758992871116e+02 -6.214114533762e+03 2.291861970586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945397. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.80D+02 6.87D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 9.09D+01 1.87D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.24D-01 5.61D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 9.90D-05 6.96D-04. 80 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.14D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.46D-12 9.50D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 7.85D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.171 -15.297 251.586 4.258 1.492 167.759 380.094 -37.005 450.286 5.167 14.059 334.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.900S 2018-01-29T04:53:16.000+01:00 -18.75895 -18.72100 -14.01858 -9.95383 -9.94408 -9.93919 -9.92791 -9.92233 -9.91452 -9.90698 -9.90534 -9.90476 -9.90467 -9.90375 -9.90263 -9.90209 -9.90204 -9.90184 -9.90164 -9.89832 -9.89704 -9.89672 -9.89503 -0.93166 -0.89647 -0.85347 -0.77648 -0.77089 -0.73343 -0.69812 -0.68972 -0.68605 -0.67264 -0.66865 -0.65388 -0.61090 -0.57593 -0.56828 -0.55168 -0.54410 -0.54021 -0.51841 -0.50679 -0.50387 -0.47722 -0.46210 -0.45275 -0.44048 -0.43037 -0.41878 -0.41234 -0.40681 -0.40303 -0.39670 -0.39260 -0.38462 -0.37856 -0.37123 -0.37003 -0.36674 -0.36165 -0.35659 -0.35024 -0.33995 -0.33811 -0.31876 -0.31320 -0.31101 -0.31004 -0.30046 -0.29811 -0.29433 -0.28979 -0.28888 -0.28280 -0.27572 -0.26269 -0.22509 -0.22387 -0.22194 -0.22035 -0.21536 -0.19411 -0.18812 -0.04211 -0.03738 -0.03477 -0.03281 0.04781 0.07052 0.07986 0.08316 0.08741 0.09226 0.09797 0.10002 0.10492 0.10798 0.11719 0.11977 0.12520 0.13147 0.13399 0.13568 0.13719 0.14166 0.14355 0.15150 0.15334 0.15546 0.16120 0.16358 0.17258 0.17597 0.17783 0.18705 0.18903 0.19104 0.19764 0.19971 0.20063 0.20634 0.21350 0.21765 0.22126 0.22538 0.23043 0.23858 0.24378 0.24981 0.25678 0.26232 0.27376 0.27649 0.28109 0.28605 0.29183 0.29631 0.30138 0.30337 0.31013 0.31707 0.32270 0.33457 0.33996 0.34171 0.34544 0.34879 0.35266 0.36018 0.36504 0.36663 0.36997 0.37145 0.37763 0.38118 0.38914 0.39152 0.40106 0.40571 0.40745 0.41037 0.41421 0.41702 0.42312 0.42595 0.43538 0.43810 0.44092 0.45161 0.46109 0.46177 0.47324 0.48512 0.49335 0.49974 0.50442 0.50615 0.52357 0.53544 0.54376 0.55546 0.55865 0.57780 0.58591 0.59250 0.60995 0.61868 0.62134 0.63013 0.63367 0.63744 0.66063 0.66766 0.67508 0.68835 0.70920 0.71249 0.72595 0.75269 0.75580 0.78664 0.79592 0.81009 0.82656 0.86150 0.87401 0.88583 0.90493 0.91337 0.91732 0.92035 0.93491 0.94640 0.95510 0.96441 0.97063 0.97695 0.99521 0.99697 1.01230 1.02391 1.03503 1.05589 1.06151 1.06844 1.09201 1.09786 1.10262 1.11440 1.11939 1.14044 1.14454 1.15105 1.16291 1.16808 1.17716 1.18501 1.18983 1.21305 1.23544 1.26099 1.27037 1.28776 1.31483 1.34342 1.34455 1.36003 1.40079 1.42673 1.46810 1.47841 1.50914 1.54308 1.62693 1.78838 1.82304 22.31963 22.37225 22.49156 22.52568 22.55556 22.56198 22.56234 22.58320 22.60356 22.61484 22.64627 22.66337 22.66811 22.67399 22.68778 22.68973 22.70200 22.70850 22.78507 22.79207 31.55791 41.55227 41.60565 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.443734 -0.478185 -0.241156 -0.210648 -0.361934 -0.365674 -0.406328 -0.411311 -0.199230 -0.398619 0.507494 -0.232450 0.428084 -0.436685 -0.403724 -0.231049 -0.267156 -0.475614 -0.398682 -0.243821 -0.227447 -0.223307 -0.240507 0.238564 0.258719 0.190642 0.196694 0.225498 0.211858 0.200748 0.200781 0.221042 0.223317 0.191605 0.219579 0.230622 0.237839 0.284999 0.360984 0.370617 0.224502 0.228835 0.264870 0.276066 0.227976 0.225981 0.223044 0.226301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.082750 -0.107569 -0.241156 0.027915 0.087426 0.056518 0.006278 0.010513 0.024087 0.012564 0.507494 -0.001828 0.428084 -0.198846 -0.118725 -0.006546 -0.038320 -0.210744 -0.122616 -0.015846 -0.001466 -0.000263 -0.014206 0.00000 -7.34040109e-01 -3.13927882e-01 6.67009321e-01 2.49170794e+02 -1.52970436e+01 2.51585946e+02 4.25839129e+00 1.49230362e+00 1.67759480e+02 -5.9158 -0.0006 -0.0005 -0.0002 3.8002 6.2083 30.2085 41.4935 44.7089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1394 41.3300 44.5353 54.1891 64.3578 77.2974 84.2984 102.1057 146.8105 180.2334 207.9332 216.0294 227.6156 246.1606 263.7764 274.8620 317.0634 318.6377 357.0344 370.0942 389.9949 412.6538 415.4881 433.3743 447.7268 454.1336 473.8249 494.4446 525.5490 564.0120 597.7123 614.2090 616.4723 619.5499 665.7484 710.5221 712.1441 752.1710 769.3665 788.3558 793.4872 803.4926 846.0114 859.7920 861.9584 864.0519 866.9351 900.1959 921.1103 934.1644 947.5717 959.3239 972.0594 976.6908 982.5311 986.4577 988.1285 993.3872 998.7735 1002.4275 1010.3582 1018.0229 1025.9971 1029.5627 1043.4513 1048.0225 1077.8973 1078.9503 1082.1858 1096.9871 1115.2473 1145.5405 1157.8202 1168.6277 1172.8984 1175.7883 1178.1702 1195.8684 1207.5920 1209.5760 1213.6232 1240.2064 1255.9141 1272.5456 1277.6153 1290.4982 1291.9088 1304.1068 1323.9262 1331.4130 1336.0531 1343.9295 1347.1559 1354.5578 1355.6599 1372.1325 1378.1068 1388.0330 1392.4474 1438.4469 1443.4945 1455.7310 1463.6584 1464.8618 1469.2194 1477.4510 1483.1690 1486.1655 1524.9311 1591.3247 1592.7122 1611.8504 1614.5052 2718.1112 2889.7402 2900.2898 2923.0616 2950.8427 2972.2535 2977.0050 2986.5442 2987.7210 3038.3404 3045.7333 3055.3406 3073.0933 3090.3072 3111.6069 3115.8362 3123.8552 3124.2605 3135.2506 3137.1237 3146.0086 3154.1391 3162.4951 3165.5903 3521.1956 4.9787 3.5333 3.3550 4.0096 4.2514 5.4737 4.6772 4.3641 4.6560 3.4438 5.6941 2.4338 3.7293 4.8249 4.5307 3.5417 2.2490 3.9440 3.1717 1.3414 3.1612 2.8726 2.3584 2.8610 2.4727 3.5084 3.0627 4.1106 3.1695 3.8350 3.3562 5.0650 6.1675 4.2486 4.5287 1.9761 1.6996 1.9105 2.1860 2.9976 3.0729 1.5526 2.6143 1.8323 2.0862 1.2578 1.4795 2.3353 1.5552 1.4260 1.4932 2.0534 2.7719 1.3654 1.3872 1.4057 5.0834 3.6050 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