Gaussian 09 GINC-KIMIK2020 CBGUSER 000250787 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25784.inp" -scrdir="/scratch/" chk=000250787.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 000250787 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 21 21 21 22 22 23 23 6 20 20 4 6 8 15 5 9 24 7 13 25 10 14 11 12 26 11 27 28 10 29 30 31 32 33 34 17 18 35 16 36 37 19 38 39 40 41 42 17 43 44 22 21 45 46 20 47 48 23 49 50 23 51 52 53 1.4707 1.3845 1.2014 1.5626 1.5673 1.5371 1.5348 1.5343 1.5401 1.1206 1.5564 1.5369 1.1152 1.5476 1.5476 1.5452 1.5538 1.117 1.5389 1.1081 1.1063 1.5448 1.1008 1.1033 1.1073 1.1003 1.1084 1.1065 1.5166 1.5454 1.12 1.5323 1.1056 1.1067 1.5289 1.1078 1.1045 1.0945 1.0954 1.0996 1.5073 1.1106 1.1082 1.341 1.5323 1.1074 1.1053 1.5118 1.1069 1.1068 1.535 1.1049 1.1069 1.4985 1.0881 1.1102 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 6 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 13 1 1 1 3 3 10 5 5 5 11 11 12 3 3 3 11 11 27 4 4 4 10 10 29 6 6 6 9 9 31 7 7 7 8 8 33 7 7 7 17 17 18 5 5 5 16 16 36 6 6 6 19 19 38 3 3 3 40 40 41 13 13 13 17 17 43 12 12 16 12 12 12 21 21 45 14 14 14 20 20 47 1 1 2 18 18 18 23 23 49 17 17 23 21 21 21 22 22 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 20 6 8 15 8 15 15 5 9 24 9 24 24 7 13 25 13 25 25 3 10 14 10 14 14 11 12 26 12 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 18 35 18 35 35 16 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 22 22 21 45 46 45 46 46 20 47 48 47 48 48 2 19 19 23 49 50 49 50 50 23 51 51 22 52 53 52 53 53 112.0518 99.8746 107.9907 113.831 117.1572 108.1358 109.7181 110.7779 104.1179 108.1448 118.9275 107.3175 107.1118 107.7586 111.641 109.72 109.7066 109.3028 108.6852 108.6282 106.4669 105.7178 104.9128 116.4053 114.2448 111.1482 110.4575 108.0114 110.8643 108.3135 107.9206 110.3948 110.5141 110.2362 109.9635 109.672 105.9675 104.718 111.7221 111.3737 111.6701 111.0414 106.424 106.8314 109.1748 112.0682 111.2337 111.6948 105.8801 113.6671 109.4779 109.6633 109.1996 108.7081 105.825 111.3961 110.1404 108.6439 111.5371 106.6816 108.2922 110.3775 110.2554 110.413 109.8272 109.8055 106.0747 106.3476 111.1332 111.0904 111.5038 111.3517 105.5104 111.9778 112.0571 110.536 107.7345 107.897 106.38 112.1715 109.9781 109.436 108.5819 111.0358 105.4136 116.0062 123.4024 120.4665 111.6475 109.747 109.8435 109.2974 109.8258 106.3362 105.4356 112.5714 112.6158 110.2612 110.3723 105.6614 119.1905 110.3323 130.4772 110.1785 110.2564 110.0214 110.3124 109.772 106.2273 123.8444 121.5937 114.5619 111.6515 110.0789 109.908 109.0543 110.0633 105.921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 20 20 20 6 6 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 10 10 10 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 13 13 43 43 44 44 12 12 16 16 12 12 12 45 45 45 46 46 46 14 14 47 47 48 48 18 18 18 49 49 49 50 50 50 17 17 17 51 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 3 10 14 2 19 5 9 24 5 9 24 5 9 24 1 10 14 1 10 14 1 10 14 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 7 13 25 7 13 25 7 13 25 10 29 30 10 29 30 10 29 30 11 12 26 11 12 26 11 12 26 16 36 37 16 36 37 16 36 37 9 31 32 9 31 32 9 31 32 19 38 39 19 38 39 19 38 39 8 33 34 8 33 34 8 33 34 17 18 35 17 18 35 17 18 35 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 16 22 16 22 16 22 21 45 46 21 45 46 21 45 46 17 43 44 17 43 44 17 43 44 20 47 48 20 47 48 20 47 48 12 22 12 22 12 22 23 51 23 51 23 49 50 23 49 50 23 49 50 1 2 1 2 1 2 22 52 53 22 52 53 22 52 53 21 52 53 21 52 53 -123.0355 124.4554 2.5839 179.3088 -0.6775 172.9296 43.9611 -69.7236 -64.1385 166.893 53.2083 57.9506 -71.0179 175.2974 -151.5404 -38.004 89.3458 92.2505 -154.2131 -26.8632 -32.2938 81.2426 -151.4075 57.2335 -64.639 178.5547 168.902 47.0296 -69.7767 -67.3537 170.7738 53.9675 -68.669 52.5252 170.9958 -178.6648 -57.4706 61.0 52.4616 173.6558 -67.8736 62.6736 -176.7962 -56.2422 -176.8113 -56.2811 64.2729 -55.1792 65.351 -174.095 -33.3666 -154.4057 86.729 -157.2111 81.7498 -37.1155 81.0535 -39.9855 -158.8509 -55.6647 -179.1612 63.0234 -177.4035 59.1001 -58.7153 63.5172 -59.9793 -177.7947 -179.2547 59.2281 -57.6602 -59.8706 178.6122 61.7239 59.588 -61.9292 -178.8175 133.678 13.2932 -103.6803 18.6275 -101.7574 141.2692 -110.0309 129.5842 12.6108 -3.4015 -124.9305 117.9173 117.2769 -4.2522 -121.4043 -120.1258 118.3451 1.193 52.593 -69.8099 174.4971 175.8566 53.4537 -62.2392 -65.9134 171.6837 55.9908 -52.0924 -176.4013 65.138 -175.7531 59.9381 -58.5227 65.7787 -58.5302 -176.9909 -53.4791 69.0773 -175.9117 68.7178 -168.7258 -53.7148 -175.1348 -52.5784 62.4326 8.9609 128.0184 -113.9139 130.0343 -110.9082 7.1595 -111.3562 7.7013 125.769 47.9235 -136.1324 171.4416 -12.6143 -70.491 105.4531 166.608 45.2598 -71.3082 42.3805 -78.9677 164.4643 -74.7155 163.9363 47.3683 54.1383 -66.8111 177.8373 175.9089 54.9595 -60.392 -67.8153 171.2353 55.8837 3.0108 -117.2432 123.4254 124.303 4.0491 -115.2824 -118.1407 121.6053 2.2739 -49.0486 134.8795 72.7025 -103.3694 -171.8481 12.0801 0.5971 -179.3281 176.3677 -3.5575 -61.0677 176.9373 60.0967 60.5408 -61.4543 -178.2948 176.8383 54.8432 -61.9973 -1.5489 178.4669 120.2127 -59.7715 -123.4255 56.5902 47.421 -73.8497 169.8546 169.3829 48.1122 -68.1835 -73.8922 164.8371 48.5414 -18.3641 103.4993 -140.7087 161.5659 -76.5707 39.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 17380 LenP2D= 54964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.43D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00276 0.00351 0.00447 0.00500 0.00576 0.00593 0.00608 0.00807 0.00949 0.01044 0.01161 0.01486 0.01574 0.01722 0.02146 0.02327 0.02413 0.02698 0.02888 0.03089 0.03296 0.03421 0.03557 0.03610 0.03852 0.03907 0.04072 0.04239 0.04293 0.04370 0.04505 0.04664 0.04673 0.04701 0.04784 0.04905 0.04968 0.04997 0.05128 0.05186 0.05261 0.05294 0.05331 0.05383 0.05422 0.05499 0.05567 0.05606 0.05685 0.05938 0.05976 0.06011 0.06106 0.06874 0.06971 0.07129 0.07302 0.07512 0.07531 0.07824 0.07931 0.07984 0.08155 0.08248 0.08420 0.08485 0.08513 0.08718 0.09210 0.09338 0.09800 0.10038 0.10150 0.10888 0.11114 0.11400 0.11902 0.11990 0.12953 0.13925 0.14227 0.15218 0.15496 0.16004 0.16077 0.16137 0.16689 0.17296 0.18013 0.18604 0.19174 0.19672 0.20854 0.21468 0.22435 0.22739 0.24762 0.25701 0.26121 0.26387 0.26624 0.26802 0.26931 0.27408 0.27525 0.28080 0.28106 0.28231 0.28326 0.28568 0.28766 0.28911 0.29119 0.29512 0.29862 0.30145 0.30821 0.31570 0.31591 0.31853 0.31974 0.32114 0.32538 0.32579 0.32722 0.32795 0.32815 0.32838 0.32875 0.32892 0.32926 0.32937 0.32950 0.32966 0.32990 0.33014 0.33079 0.33098 0.33136 0.33151 0.33186 0.33388 0.33603 0.33698 0.33825 0.34135 0.34371 0.34465 0.35003 0.46010 0.54695 0.96808 RFO step: Lambda=-3.67301973D-08. 1 2 0.00043843 0.00000010 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.85483 2.66361 2.34753 2.95298 2.97867 2.92788 2.93834 2.91075 2.93410 2.10783 2.95242 2.91975 2.10225 2.94686 2.94847 2.93741 2.96158 2.10764 2.93735 2.09639 2.09486 2.95771 2.08582 2.09007 2.08565 2.08627 2.09533 2.08993 2.89642 2.93499 2.10899 2.92425 2.09267 2.09772 2.91358 2.08232 2.08754 2.08269 2.08504 2.08432 2.87519 2.10238 2.09077 2.57429 2.91630 2.09888 2.08974 2.89614 2.08832 2.08141 2.91896 2.09199 2.09471 2.86832 2.07980 2.10068 2.09442 1.93913 1.73734 1.89413 1.96887 2.05605 1.89146 1.91230 1.97613 1.81800 1.86164 2.07590 1.85213 1.86807 1.90461 1.96153 1.90274 1.92468 1.89283 1.87601 1.93936 1.89305 1.79709 1.80943 2.02723 1.99764 1.95007 1.95051 1.85965 1.94858 1.88165 1.86780 1.94449 1.92094 1.93545 1.88246 1.90608 1.87224 1.82048 1.95372 1.93179 1.95406 1.93778 1.86751 1.85979 1.89571 1.93677 1.94814 1.95641 1.86716 1.98380 1.90326 1.91249 1.92000 1.88795 1.85169 1.93373 1.94703 1.85694 1.95239 1.87797 1.89137 1.93348 1.92318 1.90854 1.91402 1.91308 1.87045 1.82933 1.96251 1.90254 1.97739 1.91389 1.87723 1.94677 1.96087 1.91649 1.87937 1.88867 1.86854 1.95924 1.88191 1.93171 1.90258 1.92282 1.86233 2.01983 2.14342 2.11974 1.96165 1.89925 1.91886 1.89859 1.91779 1.86496 1.81593 1.96361 1.99818 1.88754 1.91668 1.87875 2.13032 1.90528 2.24759 1.92550 1.92487 1.90964 1.92828 1.90532 1.86924 2.16940 2.06982 2.04343 1.93453 1.91700 1.92717 1.92371 1.91292 1.84664 -1.84733 2.45780 0.33456 3.08962 -0.05115 3.07828 0.79811 -1.17428 -1.04556 2.95745 0.98507 1.07687 -1.20330 3.10750 -2.76448 -0.73434 1.47263 1.47792 -2.77513 -0.56816 -0.70437 1.32578 -2.75044 0.95741 -1.12989 3.08444 2.91191 0.82460 -1.24425 -1.19933 2.99655 0.92770 -1.15489 0.95728 3.03468 -3.06111 -0.94893 1.12847 0.95723 3.06941 -1.13638 1.02483 -3.11767 -1.03965 -3.11531 -0.97462 1.10340 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0.00004 -0.00002 0.00000 0.00000 2.85482 2.66353 2.34755 2.95305 2.97854 2.92780 2.93841 2.91079 2.93411 2.10782 2.95241 2.91981 2.10221 2.94689 2.94847 2.93741 2.96160 2.10761 2.93734 2.09642 2.09489 2.95776 2.08582 2.09005 2.08565 2.08627 2.09535 2.08994 2.89644 2.93498 2.10898 2.92429 2.09267 2.09772 2.91358 2.08233 2.08754 2.08270 2.08505 2.08433 2.87521 2.10238 2.09077 2.57431 2.91632 2.09888 2.08975 2.89617 2.08831 2.08141 2.91898 2.09199 2.09472 2.86835 2.07981 2.10068 2.09443 1.93911 1.73742 1.89410 1.96897 2.05604 1.89146 1.91219 1.97623 1.81805 1.86158 2.07591 1.85207 1.86802 1.90469 1.96164 1.90274 1.92463 1.89278 1.87593 1.93938 1.89312 1.79704 1.80950 2.02713 1.99765 1.95015 1.95045 1.85968 1.94856 1.88166 1.86777 1.94432 1.92095 1.93545 1.88259 1.90606 1.87229 1.82041 1.95373 1.93180 1.95407 1.93782 1.86751 1.85986 1.89580 1.93673 1.94815 1.95629 1.86713 1.98375 1.90327 1.91247 1.92001 1.88794 1.85176 1.93369 1.94701 1.85691 1.95242 1.87802 1.89139 1.93343 1.92317 1.90858 1.91405 1.91306 1.87045 1.82928 1.96249 1.90245 1.97746 1.91391 1.87729 1.94676 1.96081 1.91651 1.87946 1.88866 1.86851 1.95925 1.88186 1.93176 1.90257 1.92282 1.86231 2.01983 2.14340 2.11976 1.96163 1.89926 1.91885 1.89858 1.91783 1.86496 1.81590 1.96365 1.99818 1.88756 1.91666 1.87873 2.13038 1.90528 2.24753 1.92549 1.92488 1.90964 1.92827 1.90532 1.86924 2.16939 2.06982 2.04344 1.93453 1.91699 1.92717 1.92375 1.91290 1.84663 -1.84682 2.45817 0.33492 3.08935 -0.05144 3.07828 0.79800 -1.17433 -1.04554 2.95736 0.98504 1.07680 -1.20349 3.10737 -2.76428 -0.73402 1.47295 1.47810 -2.77482 -0.56785 -0.70402 1.32625 -2.74997 0.95781 -1.12956 3.08469 2.91238 0.82501 -1.24392 -1.19896 2.99685 0.92792 -1.15485 0.95739 3.03473 -3.06122 -0.94897 1.12836 0.95721 3.06946 -1.13639 1.02437 -3.11807 -1.04009 -3.11560 -0.97486 1.10312 -1.01182 1.12893 -3.07628 -0.55420 -2.67038 1.53106 -2.77402 1.39299 -0.68875 1.41350 -0.70268 -2.78442 -0.92277 -3.12040 1.12829 -3.08553 1.00002 -1.03448 1.14792 -1.04971 -3.08421 -3.13761 1.02435 -1.02728 -1.00815 -3.12937 1.10218 1.05197 -1.06926 -3.12088 2.47387 0.37270 -1.67510 0.41129 -1.68989 2.54550 -1.81419 2.36782 0.32002 -0.47923 -2.63463 1.56854 1.64411 -0.51129 -2.59131 -2.53003 1.59775 -0.48227 0.90019 -1.24878 3.01454 3.09885 0.94989 -1.06998 -1.13761 2.99661 0.97674 -0.89840 -3.08587 1.13792 -3.09690 0.99882 -1.06059 1.13119 -1.05628 -3.11568 -0.92412 1.21565 -3.05214 1.18586 -2.95755 -0.94215 -3.06793 -0.92816 1.08723 0.08323 2.15039 -2.03859 2.19918 -2.01686 0.07735 -1.99796 0.06919 2.16340 0.84662 -2.31592 3.03104 -0.13150 -1.17664 1.94401 2.86738 0.76339 -1.27362 0.69035 -1.41365 2.83253 -1.37723 2.80196 0.76495 0.93919 -1.15666 3.09561 3.06577 0.96992 -1.06100 -1.16848 3.01885 0.98793 0.45379 -1.58513 2.54579 2.59956 0.56063 -1.59163 -1.58611 2.65814 0.50588 -0.87580 2.28642 1.20797 -1.91299 -3.03721 0.12502 -0.06475 3.11311 3.05473 -0.05060 -1.06978 3.07844 1.02664 1.03461 -1.10037 3.13102 3.07065 0.93568 -1.11612 -0.25913 2.88332 1.83212 -1.30861 -2.40548 0.73698 0.84024 -1.28977 2.96343 2.97321 0.84321 -1.18677 -1.25878 2.89440 0.86442 -0.30002 1.82603 -2.43156 2.80581 -1.35132 0.67427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.002398 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.242468e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 21 21 21 22 22 23 23 6 20 20 4 6 8 15 5 9 24 7 13 25 10 14 11 12 26 11 27 28 10 29 30 31 32 33 34 17 18 35 16 36 37 19 38 39 40 41 42 17 43 44 22 21 45 46 20 47 48 23 49 50 23 51 52 53 1.5107 1.4095 1.2423 1.5626 1.5762 1.5494 1.5549 1.5403 1.5527 1.1154 1.5624 1.5451 1.1125 1.5594 1.5603 1.5544 1.5672 1.1153 1.5544 1.1094 1.1086 1.5652 1.1038 1.106 1.1037 1.104 1.1088 1.1059 1.5327 1.5531 1.116 1.5474 1.1074 1.1101 1.5418 1.1019 1.1047 1.1021 1.1034 1.103 1.5215 1.1125 1.1064 1.3623 1.5432 1.1107 1.1058 1.5326 1.1051 1.1014 1.5446 1.107 1.1085 1.5178 1.1006 1.1116 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 6 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 13 1 1 1 3 3 10 5 5 5 11 11 12 3 3 3 11 11 27 4 4 4 10 10 29 6 6 6 9 9 31 7 7 7 8 8 33 7 7 7 17 17 18 5 5 5 16 16 36 6 6 6 19 19 38 3 3 3 40 40 41 13 13 13 17 17 43 12 12 16 12 12 12 21 21 45 14 14 14 20 20 47 1 1 2 18 18 18 23 23 49 17 17 23 21 21 21 22 22 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 20 6 8 15 8 15 15 5 9 24 9 24 24 7 13 25 13 25 25 3 10 14 10 14 14 11 12 26 12 26 26 11 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 17 18 35 18 35 35 16 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 22 22 21 45 46 45 46 46 20 47 48 47 48 48 2 19 19 23 49 50 49 50 50 23 51 51 22 52 53 52 53 53 111.1041 99.5422 108.5259 112.8077 117.803 108.3729 109.5668 113.2237 104.1636 106.664 118.9402 106.1191 107.0325 109.1262 112.3877 109.0191 110.2759 108.4514 107.4877 111.1169 108.4639 102.9658 103.6728 116.1519 114.4565 111.731 111.7561 106.5503 111.6452 107.8104 107.0172 111.411 110.0616 110.8929 107.8571 109.2106 107.2714 104.3058 111.9398 110.6832 111.9592 111.0266 107.0002 106.5581 108.6163 110.9686 111.6202 112.0941 106.9801 113.6636 109.0485 109.5776 110.0079 108.1715 106.0942 110.7948 111.5564 106.3946 111.8637 107.5999 108.3677 110.7804 110.19 109.3513 109.6655 109.6115 107.1687 104.8126 112.4436 109.0074 113.2963 109.658 107.5573 111.5418 112.3494 109.8069 107.6798 108.2127 107.0594 112.256 107.8256 110.6788 109.01 110.1692 106.7037 115.7276 122.8089 121.4523 112.394 108.819 109.9425 108.7814 109.881 106.8546 104.045 112.5066 114.4872 108.148 109.8176 107.6442 122.0584 109.1643 128.7774 110.3231 110.2867 109.4142 110.482 109.167 107.0994 124.2976 118.5919 117.0799 110.8403 109.8361 110.4188 110.2204 109.602 105.8048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 20 20 20 6 6 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 3 3 3 14 14 14 1 1 1 3 3 3 10 10 10 5 5 5 12 12 12 26 26 26 5 5 5 11 11 11 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 13 13 43 43 44 44 12 12 16 16 12 12 12 45 45 45 46 46 46 14 14 47 47 48 48 18 18 18 49 49 49 50 50 50 17 17 17 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 6 6 6 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 3 10 14 2 19 5 9 24 5 9 24 5 9 24 1 10 14 1 10 14 1 10 14 11 27 28 11 27 28 11 27 28 40 41 42 40 41 42 40 41 42 7 13 25 7 13 25 7 13 25 10 29 30 10 29 30 10 29 30 11 12 26 11 12 26 11 12 26 16 36 37 16 36 37 16 36 37 9 31 32 9 31 32 9 31 32 19 38 39 19 38 39 19 38 39 8 33 34 8 33 34 8 33 34 17 18 35 17 18 35 17 18 35 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 16 22 16 22 16 22 21 45 46 21 45 46 21 45 46 17 43 44 17 43 44 17 43 44 20 47 48 20 47 48 20 47 48 12 22 12 22 12 22 23 51 23 51 23 49 50 23 49 50 23 49 50 1 2 1 2 1 2 22 52 53 22 52 53 22 52 53 21 52 53 21 52 -105.8441 140.8215 19.169 177.0225 -2.9309 176.3723 45.7281 -67.2813 -59.9063 169.4495 56.4401 61.7003 -68.9439 178.0467 -158.393 -42.0745 84.3755 84.6784 -159.0031 -32.5531 -40.3572 75.9613 -157.5887 54.8558 -64.738 176.7253 166.84 47.2462 -71.2905 -68.7163 171.6899 53.1532 -66.1706 54.8483 173.8745 -175.3886 -54.3696 64.6565 54.8452 175.8641 -65.1097 58.7185 -178.6294 -59.5676 -178.494 -55.8418 63.22 -57.9494 64.7028 -176.2355 -31.749 -152.9982 87.7274 -158.9247 79.8261 -39.4482 80.9959 -40.2534 -159.5277 -52.8922 -178.8079 64.6204 -176.8008 57.2835 -59.2882 65.7491 -60.1666 -176.7383 -179.7572 58.7054 -58.8426 -57.7556 -179.293 63.159 60.2885 -61.2488 -178.7968 141.7589 21.3767 -95.9532 23.5864 -96.7959 145.8742 -103.928 135.6897 18.3598 -27.4414 -150.9347 89.8895 94.2209 -29.2724 -148.4481 -144.9411 91.5656 -27.6101 51.5705 -71.5569 172.7172 177.5471 54.4197 -61.3062 -65.1818 171.6908 55.9649 -51.4639 -176.797 65.2077 -177.4266 57.2402 -60.7551 64.8245 -60.5086 -178.5039 -52.9208 69.68 -174.8508 67.9721 -169.4271 -53.9578 -175.7596 -53.1588 62.3104 4.7518 123.1815 -116.8235 125.9881 -115.5822 4.4128 -114.4921 3.9376 123.9326 48.5046 -132.6972 173.6645 -7.5372 -67.4214 111.3768 164.292 43.7406 -72.9718 39.5542 -80.9972 162.2904 -78.9043 160.5443 43.8319 53.8128 -66.2729 177.3629 175.658 55.5724 -60.7918 -66.9477 172.9666 56.6024 25.9936 -90.8269 145.8582 148.9376 32.117 -91.1978 -90.8915 152.288 28.9732 -50.1819 131.0021 69.2133 -109.6027 -174.0167 7.1674 -3.7059 178.3693 175.025 -2.8998 -61.2925 176.3822 58.8239 59.2805 -63.0448 179.3969 175.9366 53.6113 -63.947 -14.8527 165.198 104.9649 -74.9844 -137.8303 42.2205 48.1408 -73.8968 169.7922 170.3512 48.3136 -67.9974 -72.1243 165.8381 49.5271 -17.1914 104.6213 -139.3209 160.7622 -77.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6765548 0.1313601 0.1197090 -9.91054 -9.90791 -9.89743 -9.89722 -9.89658 -9.89380 -9.89225 -9.89197 -9.88975 -9.88949 -9.88921 -9.88660 -9.88657 -9.88556 -9.88532 -9.88472 -9.87945 -9.87164 -1.01750 -0.94722 -0.79429 -0.77025 -0.73716 -0.72661 -0.71763 -0.68960 -0.67816 -0.65425 -0.64563 -0.63075 -0.61311 -0.57276 -0.56050 -0.55488 -0.54684 -0.53178 -0.51048 -0.50463 -0.49338 -0.48093 -0.45350 -0.44864 -0.43964 -0.43022 -0.41817 -0.40176 -0.39995 -0.39794 -0.39411 -0.38861 -0.38478 -0.37841 -0.37478 -0.36497 -0.35921 -0.35218 -0.34872 -0.34254 -0.34038 -0.33718 -0.33385 -0.32749 -0.32187 -0.31329 -0.31076 -0.30204 -0.30041 -0.29781 -0.29374 -0.28852 -0.28547 -0.28034 -0.27766 -0.27123 -0.26885 -0.26190 -0.24742 -0.23461 -0.22911 -0.21859 -0.19548 -0.02810 -0.00274 0.04170 0.06183 0.07428 0.08096 0.08231 0.08663 0.09218 0.09654 0.10513 0.10582 0.11257 0.11395 0.11866 0.12264 0.12659 0.12899 0.13372 0.13426 0.13678 0.14437 0.14830 0.15113 0.15363 0.15506 0.16217 0.16755 0.16863 0.17204 0.17453 0.17803 0.18453 0.18595 0.18967 0.19434 0.19898 0.20169 0.20647 0.21143 0.21381 0.21746 0.22266 0.22452 0.22927 0.23404 0.23835 0.24031 0.24281 0.24640 0.25666 0.26357 0.26557 0.27714 0.28527 0.29175 0.29608 0.30067 0.30534 0.31332 0.31471 0.31650 0.32369 0.32557 0.33217 0.33771 0.34412 0.34527 0.35137 0.35386 0.35986 0.36927 0.37210 0.37804 0.38264 0.39224 0.39798 0.39987 0.40361 0.41464 0.41978 0.42506 0.43409 0.43907 0.44308 0.44713 0.45841 0.46266 0.47380 0.47786 0.48223 0.48376 0.49431 0.50027 0.50251 0.51841 0.52595 0.53279 0.54014 0.54977 0.55243 0.55393 0.56691 0.57645 0.57833 0.58640 0.60477 0.61414 0.62279 0.63597 0.64750 0.65055 0.66654 0.67272 0.69052 0.72009 0.73857 0.75636 0.78102 0.78975 0.80487 0.80903 0.82117 0.85194 0.86339 0.86851 0.88950 0.89602 0.90883 0.92202 0.92722 0.93993 0.94589 0.95224 0.96432 0.98040 0.98140 1.00169 1.00304 1.01991 1.02361 1.04309 1.06155 1.06812 1.08122 1.08537 1.08853 1.10429 1.11960 1.12204 1.12621 1.13946 1.14014 1.15542 1.16163 1.17871 1.18212 1.19008 1.20032 1.21286 1.22316 1.25219 1.25787 1.26732 1.27215 1.28148 1.31140 1.32633 1.33949 1.36660 1.41604 1.44246 1.44748 1.46446 1.48515 1.52168 1.55903 1.65713 1.67579 1.69792 1.82828 22.40026 22.43975 22.49621 22.55555 22.57931 22.59652 22.60600 22.62425 22.63847 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0.24688 0.31889 -0.26923 0.13823 -0.02485 0.14319 0.10738 -0.37496 0.09904 0.45545 -0.20826 0.05190 -0.18814 0.03356 0.02407 0.01072 0.00122 0.02735 0.00228 0.00720 -0.00430 0.00439 0.00185 0.00720 -0.00185 -0.00124 -0.00180 0.00242 -0.00227 0.00025 0.00012 0.00017 0.00080 0.00157 -0.00084 0.00049 -0.00128 0.00039 0.00398 -0.00478 0.00004 0.00001 0.00002 0.00000 0.00008 0.00028 0.00003 0.00007 0.00016 0.00017 0.00077 -0.00007 0.00002 0.00020 -0.00007 0.00002 -0.00016 -0.00003 0.00004 0.00320 0.00077 -0.00035 0.00088 0.00020 0.00002 -0.00070 -0.00002 -0.00298 -0.00424 -0.00015 -0.00219 0.00467 0.00143 0.00549 0.00414 -0.00406 -0.00091 0.00432 0.00078 -0.00019 -0.00937 -0.01432 -0.01209 0.00310 -0.02528 -0.00338 -0.00773 0.00452 0.00417 -0.00336 0.02004 -0.03706 0.02330 -0.01185 0.00919 0.03525 0.03776 0.05414 -0.03868 0.03276 -0.04794 0.02955 0.01996 -0.06791 -0.01023 0.03826 -0.02308 -0.01268 -0.00510 0.01166 0.02946 0.01474 0.02356 -0.05373 0.05774 0.04208 0.03436 0.07255 -0.02243 0.01016 -0.02134 -0.03847 -0.05818 0.06346 0.00549 -0.02094 0.00540 0.09495 -0.00516 -0.08131 0.01630 0.02360 -0.03333 0.13917 -0.30556 -0.40411 -0.25345 0.29288 -0.03803 -0.33412 0.05653 -0.15724 -0.26911 0.13741 -0.14266 -0.35662 -0.07326 0.41704 0.23249 -0.28774 -0.01189 0.27357 0.31473 -0.42276 -0.06699 -0.42861 0.00370 0.31623 0.70033 -0.36842 -0.16702 -0.88265 -0.08610 -0.13608 -0.73613 -0.17925 0.74575 0.32043 -0.20268 0.27829 -0.28315 -0.28434 -0.17140 0.21291 0.18358 -0.00682 0.15540 0.17636 0.56082 -0.23135 0.60256 0.15354 0.10412 -0.11641 -0.32652 -0.02186 0.09551 0.29988 0.08476 0.11870 -0.14176 -0.06940 -0.23180 -0.09189 -0.05485 0.24116 0.12391 -0.06748 -0.14593 0.16979 0.74851 0.18627 0.48196 -0.04991 -0.29417 0.15106 -0.56505 0.01693 0.30153 -0.90078 -0.56824 -1.11813 0.47805 -0.11371 0.20418 -0.12139 -0.27298 0.23729 -0.27358 0.33571 0.46418 -0.11727 -0.02993 0.42205 0.84698 0.24865 0.20733 0.46231 0.01268 -0.10789 -0.02421 0.82401 0.60801 0.37449 0.48296 -0.32960 -0.53520 -0.52732 -0.29798 0.37454 -0.25677 -0.19842 0.33466 -0.11188 -0.13311 0.02688 -0.20942 -0.55250 0.43369 0.36379 0.16049 0.07136 0.24462 0.16152 0.40645 0.10859 0.74275 0.59735 0.64958 -0.09793 0.17993 0.29372 0.80827 -0.43277 -0.19481 -0.00954 -0.06001 0.11357 -0.29464 0.84496 0.23252 -0.04048 -0.14764 0.94006 -0.24018 -1.30761 0.44093 -0.96033 0.32090 -0.59260 -0.32473 0.81758 -1.28641 -0.43526 0.15213 0.84794 -0.06876 0.29929 -0.65943 0.07958 -0.61137 -0.48123 0.46460 -0.15008 0.15660 -0.34852 0.05586 0.98639 -0.08441 -0.24609 -0.56610 -0.08543 0.06182 -0.01110 -0.23274 -0.09850 -0.07621 0.37565 -0.05385 -0.04754 0.02570 -0.02649 -0.01159 -0.05070 0.00914 0.02079 0.02748 -0.07015 0.06021 0.01358 -0.07062 0.01075 -0.00264 0.02248 -0.03123 0.04293 -0.01746 0.00977 0.00438 -0.00968 -0.00040 -0.00031 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.4361 -1.1070 3.2138 4.8333 -167.5421 -137.6611 -138.0270 9.7856 -16.7974 3.1159 -19.7987 10.0823 9.7164 9.7856 -16.7974 3.1159 164.9978 0.0152 11.6642 -1.9230 -53.4196 96.3220 -13.7020 0.7158 6.7712 -15.0166 -10856.9249 -1739.7208 -712.9478 358.0407 -457.6151 -17.3328 -28.2948 -64.9710 -29.8104 -1953.6573 -1748.8395 -401.7206 69.2783 -28.5947 7.7702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6237183 0.1335262 0.1201012 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= 275 277 278 278 278 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 19701 NPrTT= 98476 LenC2= 17374 LenP2D= 54938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.14D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 276 276 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.834789824692 -966.906462033190 -0.071672208498 -967.239088326380 -0.332626293191 -966.026357626387 1.212730699993 -967.235843688104 -1.209486061717 -967.373558928290 -0.137715240186 -967.374913317437 -0.001354389147 -967.375323213557 -0.000409896120 -967.375368981410 -0.000045767853 -967.375374452628 -0.000005471217 -967.376073231613 -0.000698778986 -967.376074581370 -0.000001349757 -967.376074406644 0.000000174727 -967.376074672386 -0.000000265742 -967.376074700940 -0.000000028554 -967.376074702248 -0.000000001308 -967.376074702408 -0.000000000160 -967.376074702402 0.000000000006 -967.376074702427 -0.000000000025 -967.376074702 19 9.631792362260e+02 -6.409884332543e+03 2.399419570648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35186119e+00 -4.35519826e-01 1.26439241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000638360 -0.002393155 -0.002426646 -0.056672389 0.032820393 -0.027846876 -0.000495940 -0.003728599 0.012505063 -0.000380549 0.002817866 -0.005392988 -0.002049964 -0.002699833 0.010517694 0.004663742 -0.004712961 -0.003383456 0.000594492 -0.000904417 -0.008577732 -0.005030218 0.004537413 -0.000599653 0.005004006 -0.007801408 0.000284861 -0.003101912 -0.008188545 -0.004168745 0.002091315 0.007051043 0.001650810 0.000840908 0.006506045 0.002328828 -0.002887332 -0.004390833 -0.004914932 0.008769541 -0.002431268 0.015636045 0.000209837 -0.000059251 -0.005964839 0.004159736 -0.009848285 -0.001096566 -0.008510668 -0.008178827 -0.006071901 -0.000035407 0.004433449 -0.004467765 -0.002823004 0.005789696 0.013896000 0.030564038 -0.016882795 0.018767603 0.003057535 0.005345116 0.000736674 0.014383349 0.005272355 0.007150160 0.008072089 0.006656508 0.002238204 -0.000508391 0.001677114 -0.003747027 0.000623534 -0.000674571 0.003606008 0.000176469 -0.001319540 -0.002377126 0.004537670 -0.000164864 -0.000698187 -0.000459473 0.002410670 -0.001179981 0.001239371 -0.002029807 0.001153257 0.001095065 0.000458252 -0.002019174 0.001186728 0.002002708 0.001109592 -0.001171304 0.000410077 0.003108036 0.001730108 -0.000075388 0.000282793 -0.000810336 -0.000265452 0.000110386 -0.003443497 0.000491317 0.002816291 -0.000671064 -0.001094706 -0.001332320 -0.000106562 0.002165355 0.002010612 -0.004458396 -0.002348538 -0.001318455 -0.000611961 -0.000395126 -0.002385522 0.003998162 0.000546825 -0.002196230 -0.001298613 -0.005068876 -0.002537772 -0.000550656 0.001575442 0.000406291 -0.003788134 -0.000210760 -0.001383116 0.001885886 0.002078635 0.000137435 -0.000300368 -0.001434198 0.001699007 0.000285842 0.000403015 -0.000450849 -0.001303201 -0.000508560 -0.003494087 -0.000304901 0.000611173 -0.003811600 0.000780298 0.001461945 0.000846737 -0.000575641 -0.001400417 -0.001123428 -0.000071028 -0.009601663 0.000233115 0.001177487 0.001715574 0.001078003 0.000655342 -0.000425344 0.000657471 0.056672389 0.007626421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.391428541997 -967.391440165557 -0.000011623560 -967.391439606303 0.000000559253 -967.391440270823 -0.000000664520 -967.391440284413 -0.000000013590 -967.391440288823 -0.000000004410 -967.391440289108 -0.000000000285 -967.391440289207 -0.000000000099 -967.391440289 8 9.623071053495e+02 -6.383093985530e+03 2.386434404677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794939 -18.752347 -10.021362 -9.969647 -9.920034 -9.915842 -9.915677 -9.901733 -9.901435 -9.901197 -9.899419 -9.898890 -9.897759 -9.896738 -9.896232 -9.893456 -9.892155 -9.891992 -9.890946 -9.889384 -9.888656 -9.886720 -9.878661 -0.996338 -0.931206 -0.792472 -0.766949 -0.734145 -0.723268 -0.715672 -0.686824 -0.677317 -0.652175 -0.645484 -0.630410 -0.613071 -0.573576 -0.562064 -0.554620 -0.545481 -0.528674 -0.510020 -0.507276 -0.491947 -0.478465 -0.453897 -0.451544 -0.435226 -0.428382 -0.417267 -0.403615 -0.399893 -0.397333 -0.394345 -0.389098 -0.386419 -0.374056 -0.372525 -0.364225 -0.354627 -0.350421 -0.350122 -0.343124 -0.340987 -0.338047 -0.332999 -0.329221 -0.323832 -0.316468 -0.313153 -0.306797 -0.301784 -0.300795 -0.295955 -0.290735 -0.285915 -0.281491 -0.278587 -0.275025 -0.268138 -0.265148 -0.253917 -0.239905 -0.233476 -0.217353 -0.196405 -0.039279 -0.007794 0.037667 0.060777 0.071724 0.077469 0.080522 0.084934 0.089228 0.093885 0.099650 0.107170 0.110633 0.113382 0.117520 0.119460 0.121232 0.126180 0.128550 0.130420 0.134763 0.138473 0.140361 0.146237 0.148869 0.150290 0.156972 0.160794 0.164916 0.165949 0.168810 0.172706 0.180846 0.181544 0.187139 0.189782 0.196148 0.199110 0.203586 0.207099 0.207314 0.211429 0.213325 0.217263 0.221199 0.226279 0.230894 0.231829 0.235585 0.240687 0.246376 0.253348 0.262758 0.269524 0.274528 0.285494 0.290504 0.294859 0.296802 0.299754 0.303530 0.310933 0.316059 0.321894 0.327423 0.330340 0.335746 0.339785 0.345667 0.348306 0.355305 0.361029 0.363964 0.368697 0.375263 0.378649 0.383550 0.394942 0.398278 0.405056 0.414682 0.422386 0.427805 0.431865 0.438006 0.446828 0.452140 0.462111 0.469237 0.472045 0.476228 0.482812 0.484723 0.491356 0.501424 0.511742 0.519741 0.525106 0.526719 0.535464 0.539184 0.546617 0.555031 0.568499 0.575749 0.582540 0.593661 0.608151 0.614963 0.625437 0.643470 0.647585 0.663540 0.685824 0.687528 0.711716 0.742054 0.762930 0.771717 0.777611 0.795893 0.808853 0.818788 0.847693 0.857901 0.863602 0.877776 0.891277 0.904121 0.919252 0.925126 0.936366 0.941070 0.958074 0.965675 0.976225 0.988100 0.994212 1.005929 1.009919 1.029921 1.044503 1.053050 1.065064 1.069443 1.080677 1.094806 1.102094 1.108925 1.116895 1.126465 1.130117 1.141739 1.148187 1.157617 1.172510 1.184111 1.197612 1.207990 1.225205 1.234370 1.239230 1.245680 1.250052 1.266432 1.284390 1.299484 1.311263 1.323723 1.362070 1.377355 1.420412 1.427138 1.440257 1.483476 1.506892 1.533186 1.650618 1.673112 1.675910 1.841746 22.393766 22.428964 22.488751 22.551901 22.574423 22.593398 22.609392 22.615378 22.633739 22.646109 22.654727 22.669756 22.677844 22.685138 22.693351 22.707105 22.721331 22.749429 22.754826 22.766311 22.779522 41.534428 41.591162 29.114835 29.117002 15.956996 15.959312 15.955587 15.955975 15.958010 15.956353 15.957398 15.957747 15.956511 15.956885 15.956627 15.957327 15.955509 15.956897 15.956589 15.957848 15.956942 15.958127 15.957352 15.955567 15.955419 2.461931 2.716172 1.326647 1.362380 1.454398 1.415177 1.339548 1.436182 1.468832 1.480824 1.551797 1.498478 1.364013 1.427068 1.423262 1.436332 1.358117 1.649038 1.306245 1.436000 1.334469 1.313271 1.142533 1.060081 1.096019 0.945148 1.025472 1.246570 1.080688 1.546169 1.070274 1.221659 1.146674 1.289039 1.195999 1.204024 1.315835 1.480539 1.468724 1.136616 1.213238 1.260789 1.240618 1.182015 1.305409 1.419637 1.216076 1.402447 1.486021 1.363176 1.361225 1.268652 1.504312 1.360453 1.420165 1.213603 1.216100 1.384454 1.672482 1.559193 1.940813 2.395627 1.207990 2.244573 1.388818 1.813378 1.147038 1.197704 1.103800 1.084860 1.200873 1.236028 1.293683 1.180110 1.186698 1.080242 1.249708 1.089871 1.127467 1.205045 1.573248 1.170212 1.279254 1.184572 1.268557 1.276916 1.274382 1.303868 1.184942 1.319308 1.253953 1.339651 1.146104 1.226378 1.411211 1.257359 1.238192 1.255865 1.259238 1.362794 1.290260 1.449154 1.361208 1.263896 1.436571 1.442707 1.376321 1.476873 1.390337 1.411122 1.373018 1.463372 1.423055 1.429914 1.552521 1.525264 1.584725 1.545701 1.442795 1.387831 2.075280 1.900039 1.513007 1.834711 1.522358 1.618889 1.575127 1.575236 1.677791 1.799091 1.762639 1.698718 1.611523 2.093624 2.155445 2.087444 1.936690 1.939365 2.099796 2.043235 2.032576 2.016543 2.223276 1.997824 1.872742 1.768704 2.232912 2.135483 2.041022 2.483139 2.290358 2.006371 2.219666 1.835206 1.870056 1.984496 2.136323 2.341199 1.842214 2.430207 2.087735 2.539394 2.608803 2.210371 2.374518 2.037203 1.761224 2.132825 1.875596 2.121908 2.035844 1.992093 2.309588 2.072642 2.121199 1.996101 2.129277 2.154689 2.071454 2.246046 2.294864 2.146562 2.562144 2.229794 2.110591 2.631012 2.232529 2.778527 2.498511 2.659223 2.748730 2.962885 2.823189 2.903263 2.924977 2.914166 3.028733 2.903487 2.922709 2.999495 3.005059 3.033572 2.987498 2.976835 3.028509 2.995188 2.874735 2.836406 2.674217 2.977885 2.805174 2.801904 2.694481 2.872480 2.814734 2.700290 2.729368 2.724086 2.770967 2.730716 2.695375 2.780487 2.881565 2.928500 2.798954 2.750884 2.997740 2.772017 2.831105 2.802955 2.830627 2.771243 2.806928 2.985812 2.875521 2.884812 2.987219 3.061163 3.118392 3.164940 3.374454 4.906457 3.358428 5.465240 57.415155 57.408265 57.417903 57.412132 57.414716 57.412861 57.410562 57.405639 57.408257 57.393906 57.403078 57.382099 57.384236 57.385944 57.393653 57.375525 57.391935 57.395269 57.390778 57.401490 57.398544 105.846488 105.839462 9.623071053495D+02 PT9319.300S 2018-02-10T05:00:41.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13239 0.85920 0.94901 0.92449 1.06795 1.17612 1.18495 0.23252 0.35878 0.36854 1.13245 0.85922 0.97619 0.82113 1.09141 1.07936 1.24258 0.27123 0.34075 0.35846 1.17434 0.81381 0.72008 0.52506 0.84608 0.87210 0.86644 -0.07695 -0.02782 -0.07439 1.17433 0.81390 0.71703 0.61244 0.87924 0.85136 0.88841 0.05752 0.02577 0.12512 1.17429 0.81393 0.71759 0.61017 0.86819 0.86607 0.89427 0.02268 0.04979 0.11495 1.17451 0.81365 0.74160 0.55261 0.80670 0.88578 0.80764 -0.06405 0.01645 -0.09179 1.17434 0.81396 0.72081 0.57480 0.86005 0.86324 0.88787 0.02436 0.04058 0.12572 1.17426 0.81405 0.71854 0.66654 0.87645 0.88987 0.90418 0.12963 0.13943 0.20351 1.17425 0.81416 0.72029 0.64009 0.85258 0.89897 0.92287 0.09437 0.17213 0.27727 1.17427 0.81410 0.72159 0.64197 0.88775 0.84969 0.93616 0.14829 0.09461 0.28347 1.17426 0.81412 0.71877 0.66004 0.86302 0.89658 0.91013 0.07637 0.20631 0.22420 1.17429 0.81390 0.71790 0.63651 0.87200 0.86986 0.89289 0.08938 0.01525 0.16723 1.17426 0.81413 0.72054 0.65598 0.87030 0.89707 0.90348 0.06201 0.18836 0.21504 1.17422 0.81415 0.72055 0.66443 0.88991 0.91364 0.88679 0.14294 0.19153 0.14674 1.17418 0.81418 0.72088 0.72809 0.93830 0.93279 0.86438 0.22810 0.27870 0.14527 1.17423 0.81412 0.71940 0.68847 0.88853 0.88962 0.90865 0.17313 0.15613 0.24572 1.17438 0.81390 0.75081 0.36157 0.91379 0.88665 0.78483 -0.14035 -0.18547 0.11981 1.17427 0.81419 0.72124 0.63792 0.87557 0.88859 0.90432 0.07058 0.18478 0.19774 1.17420 0.81423 0.72527 0.63955 0.90182 0.92670 0.87758 0.15175 0.21002 0.14013 1.17457 0.81391 0.80586 0.22980 0.80985 0.76232 0.90446 0.09150 0.13209 0.14685 1.17427 0.81422 0.72109 0.63749 0.86773 0.89112 0.90630 0.08885 0.15898 0.19271 1.17437 0.81400 0.74186 0.58495 0.91262 0.90613 0.79943 0.13697 0.16166 0.24730 1.17425 0.81423 0.72460 0.62876 0.90582 0.87196 0.90426 0.18038 0.04539 0.18143 0.51525 0.25881 0.51584 0.23353 0.51406 0.24937 0.51784 0.29164 0.51533 0.27049 0.51845 0.26195 0.51701 0.24793 0.50954 0.23871 0.51854 0.25845 0.51568 0.26837 0.51752 0.25389 0.51118 0.26097 0.51789 0.26182 0.51519 0.26647 0.51421 0.25758 0.51539 0.24364 0.51836 0.26503 0.51672 0.24940 0.50938 0.23166 0.51189 0.27673 0.51464 0.26229 0.51507 0.28259 0.51829 0.26195 0.50645 0.23279 0.50633 0.23284 0.51639 0.27835 0.51475 0.27777 0.52243 0.24980 0.51132 0.27938 0.51382 0.27764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253941 -0.172772 0.361236 -0.145130 -0.131935 0.356892 -0.085715 -0.516460 -0.566989 -0.551910 -0.543794 -0.249206 -0.501172 -0.544913 -0.824872 -0.657999 0.520068 -0.469188 -0.561253 0.128788 -0.452760 -0.479291 -0.431066 0.225931 0.250635 0.236571 0.190516 0.214176 0.219600 0.235057 0.251749 0.223006 0.215950 0.228596 0.227855 0.220289 0.218340 0.228208 0.240967 0.216612 0.233877 0.258955 0.211383 0.223073 0.202343 0.219755 0.260761 0.260834 0.205266 0.207474 0.227765 0.209300 0.208541 0.00000 -9.91584 -9.91568 -9.90173 -9.90143 -9.90120 -9.89942 -9.89889 -9.89776 -9.89674 -9.89623 -9.89346 -9.89215 -9.89199 -9.89095 -9.88938 -9.88866 -9.88672 -9.87866 -0.99634 -0.93121 -0.79247 -0.76695 -0.73414 -0.72327 -0.71567 -0.68682 -0.67732 -0.65217 -0.64548 -0.63041 -0.61307 -0.57358 -0.56206 -0.55462 -0.54548 -0.52867 -0.51002 -0.50728 -0.49195 -0.47847 -0.45390 -0.45154 -0.43523 -0.42838 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0.60126 0.89201 0.89827 0.80132 0.14539 0.14651 0.24327 1.17427 0.81425 0.72419 0.63825 0.90501 0.86402 0.90081 0.18281 0.05428 0.17170 0.51691 0.27037 0.51670 0.24878 0.51443 0.26706 0.51668 0.28213 0.51430 0.27511 0.51675 0.26350 0.51548 0.25234 0.51077 0.23451 0.51625 0.26631 0.51520 0.27148 0.51720 0.25651 0.51282 0.27035 0.51671 0.26525 0.51368 0.27340 0.51414 0.24992 0.51429 0.24807 0.51458 0.26864 0.51381 0.25492 0.50902 0.23890 0.51086 0.28304 0.51462 0.26399 0.51358 0.28976 0.51763 0.26413 0.50822 0.22868 0.50857 0.22851 0.51508 0.28169 0.51376 0.28078 0.51668 0.26903 0.51059 0.28099 0.51319 0.27595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254399 -0.200143 0.359259 -0.139391 -0.137566 0.334996 -0.084614 -0.518097 -0.547557 -0.537558 -0.531063 -0.230415 -0.483678 -0.559307 -0.805601 -0.640588 0.495095 -0.462495 -0.546562 0.148620 -0.444535 -0.458185 -0.429583 0.212714 0.234521 0.218518 0.201193 0.210583 0.219748 0.232185 0.254716 0.217442 0.213322 0.226286 0.216827 0.218033 0.212923 0.235932 0.237637 0.216778 0.231268 0.252082 0.206096 0.221388 0.196657 0.218235 0.263099 0.262919 0.203233 0.205460 0.214287 0.208426 0.210860 0.00000 1.65619580e+00 -6.41519728e-01 1.02701765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2096 -1.6306 2.6104 5.2148 -172.5449 -138.8533 -136.8602 13.1806 -13.0106 2.8131 -23.1254 10.5662 12.5593 13.1806 -13.0106 2.8131 196.5594 -11.5731 1.9341 11.3253 -71.3665 73.5847 -19.1393 0.2948 3.5006 -11.3541 -10796.4446 -1883.6398 -744.7392 464.9966 -313.2201 20.3781 -55.6428 -68.9541 -51.6387 -2005.6111 -1689.5249 -428.3779 39.0774 -25.2749 -2.0871 0 -967.3914403 9.132E-9 1.334E-5 -17.1931991,7.8556869,9.3375122,9.7994436,-9.6730842,2.0915078 C01 [X(C21H30O2)] 1.6561958 -0.6415197 1.0270177 @ -0.000015138 0.000030999 0.000040717 -0.000010765 0.000029188 0.000000135 -0.000023063 0.000001978 0.000055049 -0.000006323 0.000007105 -0.000015373 -0.000002977 0.000001521 0.000003449 0.000003591 0.000018185 -0.000046311 -0.000022887 -0.000010555 0.000009848 0.000000490 -0.000009150 0.000008126 0.000011448 -0.000029481 0.000004529 -0.000011184 0.000032289 -0.000008320 0.000000194 -0.000003856 -0.000025899 0.000020170 0.000003244 -0.000014990 0.000000637 -0.000013718 0.000004995 0.000000590 0.000026044 0.000024450 0.000003527 0.000022371 -0.000022228 0.000003949 -0.000003937 0.000010652 -0.000004801 -0.000012826 0.000000491 -0.000002856 -0.000005165 -0.000003661 0.000010869 0.000017007 0.000001146 0.000041771 -0.000044126 -0.000052073 0.000003578 -0.000003429 -0.000003537 0.000001508 -0.000011900 0.000003985 -0.000000113 -0.000008420 0.000005867 -0.000001208 0.000001270 -0.000001759 0.000006570 -0.000006066 0.000018415 0.000006827 -0.000000171 -0.000010813 -0.000006135 -0.000002648 0.000004803 0.000000460 0.000008768 -0.000009769 -0.000004112 -0.000001294 0.000005201 -0.000002253 0.000002943 0.000012235 -0.000007048 -0.000007201 0.000006369 0.000003312 0.000004986 0.000006664 0.000000909 -0.000010369 -0.000013458 0.000003786 0.000002440 0.000002268 -0.000004228 -0.000006607 0.000006030 -0.000008595 -0.000002528 0.000007091 0.000000704 -0.000001837 0.000004044 0.000002331 0.000006696 -0.000004589 -0.000004194 0.000007144 -0.000008090 0.000009515 0.000010054 0.000002493 -0.000011002 -0.000004123 0.000006966 -0.000001614 0.000001416 -0.000005325 -0.000006082 -0.000009185 0.000001838 -0.000000309 -0.000006412 0.000001193 0.000004503 -0.000002169 -0.000001774 -0.000000869 -0.000003896 -0.000005328 -0.000004796 0.000012773 0.000001201 0.000002230 0.000012853 -0.000003399 0.000007068 -0.000007154 -0.000003339 0.000004122 -0.000010907 -0.000004186 -0.000001059 -0.000010190 0.000004142 0.000004165 -0.000001282 -0.000000213 0.000004789 -0.000010671 0.000000044 284.22349999999983 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000250787 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26701.inp" -scrdir="/scratch/" chk=000250787-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 000250787 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000104 0.061594 0.020486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.9610134373 290 672 290 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:15,23,21,22,18,16,13,11,9,19,8,10,14,17,12,7,5,4,20,3,6,2,1/CRV:4.3,14.3,19.3,22.1/rA:53OO1CCCCCCCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s7;s5;s6;s3;s13;s12s16;s12;s14;s1s2s19;s18;s17;s21s22;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6237182 0.1335262 0.1201012 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= 19701 NPrTT= 98476 LenC2= 17374 LenP2D= 54938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.14D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.871337948928 -966.904000219925 -0.032662270998 -967.208937121561 -0.304936901636 -965.752773605813 1.456163515748 -967.233781138263 -1.481007532449 -967.386652362460 -0.152871224197 -967.389304257535 -0.002651895075 -967.390877355616 -0.001573098081 -967.390939798407 -0.000062442791 -967.390946270666 -0.000006472259 -967.391452500100 -0.000506229434 -967.391453344973 -0.000000844874 -967.391453176630 0.000000168343 -967.391453475035 -0.000000298405 -967.391453518868 -0.000000043833 -967.391453520209 -0.000000001341 -967.391453520672 -0.000000000462 -967.391453520690 -0.000000000019 -967.391453520734 -0.000000000043 -967.391453521 19 9.623070246458e+02 -6.383093556358e+03 2.386434064755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566439. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.74D+02 8.25D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 6.86D+01 2.57D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.23D-01 4.39D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.26D-04 6.98D-04. 73 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 7.28D-09 6.05D-06. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.32D-13 5.87D-08. 1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 7.15D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 714 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.159 4.137 207.469 -9.375 0.074 171.735 400.138 15.716 347.372 -31.548 3.780 330.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7760S 2018-02-10T05:33:17.000+01:00 -18.79495 -18.75236 -10.02137 -9.96965 -9.92005 -9.91585 -9.91567 -9.90174 -9.90144 -9.90121 -9.89943 -9.89890 -9.89774 -9.89674 -9.89624 -9.89345 -9.89215 -9.89199 -9.89095 -9.88938 -9.88866 -9.88672 -9.87866 -0.99635 -0.93122 -0.79247 -0.76695 -0.73415 -0.72327 -0.71567 -0.68682 -0.67732 -0.65217 -0.64549 -0.63041 -0.61307 -0.57358 -0.56206 -0.55462 -0.54548 -0.52868 -0.51002 -0.50728 -0.49196 -0.47847 -0.45390 -0.45154 -0.43523 -0.42839 -0.41727 -0.40362 -0.39989 -0.39734 -0.39434 -0.38910 -0.38642 -0.37406 -0.37253 -0.36422 -0.35463 -0.35042 -0.35012 -0.34312 -0.34099 -0.33805 -0.33300 -0.32922 -0.32384 -0.31647 -0.31315 -0.30680 -0.30179 -0.30080 -0.29595 -0.29074 -0.28592 -0.28149 -0.27859 -0.27502 -0.26814 -0.26514 -0.25392 -0.23991 -0.23348 -0.21736 -0.19640 -0.03929 -0.00779 0.03763 0.06076 0.07173 0.07747 0.08052 0.08494 0.08922 0.09388 0.09965 0.10716 0.11064 0.11338 0.11752 0.11945 0.12123 0.12618 0.12855 0.13041 0.13476 0.13846 0.14036 0.14623 0.14887 0.15029 0.15697 0.16079 0.16492 0.16595 0.16881 0.17270 0.18084 0.18154 0.18714 0.18978 0.19615 0.19911 0.20359 0.20710 0.20731 0.21143 0.21332 0.21726 0.22120 0.22628 0.23089 0.23183 0.23558 0.24068 0.24638 0.25335 0.26275 0.26952 0.27453 0.28550 0.29051 0.29486 0.29680 0.29974 0.30352 0.31093 0.31606 0.32189 0.32742 0.33033 0.33574 0.33979 0.34566 0.34831 0.35530 0.36102 0.36395 0.36870 0.37525 0.37865 0.38354 0.39493 0.39827 0.40505 0.41468 0.42237 0.42781 0.43184 0.43801 0.44682 0.45214 0.46211 0.46924 0.47204 0.47624 0.48282 0.48471 0.49136 0.50142 0.51171 0.51975 0.52510 0.52670 0.53546 0.53917 0.54661 0.55503 0.56849 0.57576 0.58255 0.59365 0.60816 0.61496 0.62546 0.64346 0.64760 0.66355 0.68582 0.68754 0.71171 0.74201 0.76292 0.77173 0.77760 0.79590 0.80885 0.81878 0.84770 0.85787 0.86361 0.87777 0.89130 0.90412 0.91924 0.92513 0.93635 0.94106 0.95808 0.96569 0.97622 0.98811 0.99422 1.00593 1.00992 1.02991 1.04450 1.05305 1.06505 1.06945 1.08068 1.09481 1.10209 1.10893 1.11689 1.12646 1.13010 1.14174 1.14819 1.15762 1.17251 1.18411 1.19761 1.20799 1.22520 1.23436 1.23922 1.24569 1.25004 1.26643 1.28440 1.29948 1.31126 1.32372 1.36206 1.37735 1.42041 1.42714 1.44026 1.48348 1.50691 1.53318 1.65059 1.67310 1.67592 1.84172 22.39376 22.42896 22.48875 22.55189 22.57442 22.59339 22.60939 22.61537 22.63374 22.64611 22.65473 22.66975 22.67784 22.68514 22.69335 22.70711 22.72132 22.74943 22.75482 22.76631 22.77952 41.53442 41.59115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254335 -0.200114 0.359857 -0.140043 -0.137786 0.334749 -0.084447 -0.518023 -0.547376 -0.537746 -0.530942 -0.230404 -0.483727 -0.559100 -0.805585 -0.640452 0.495106 -0.462479 -0.546800 0.148576 -0.444540 -0.458423 -0.429582 0.212896 0.234658 0.218560 0.201090 0.210502 0.219739 0.232170 0.254754 0.217515 0.213239 0.226260 0.216831 0.218039 0.212962 0.235907 0.237631 0.216765 0.231251 0.252062 0.206050 0.221374 0.196664 0.218254 0.263152 0.262976 0.203212 0.205468 0.214330 0.208443 0.210863 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 C C C C C C C C C C C C C C C C C C C C C -0.254335 -0.200114 0.359857 0.072853 0.096872 0.334749 0.134114 -0.106431 -0.095467 -0.065478 -0.091442 -0.013573 -0.052727 -0.085562 -0.105507 -0.213029 0.495106 -0.047561 -0.020672 0.148576 -0.035860 -0.244093 -0.010276 0.00000 1.66643301e+00 5.34615513e-01 -1.06974858e+00 2.78158928e+02 4.13744602e+00 2.07469329e+02 -9.37501587e+00 7.36611842e-02 1.71735470e+02 -14.4490 -2.7209 -0.0006 0.0006 0.0007 8.6274 36.3839 49.9328 57.8329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9822 49.9215 57.8263 79.3254 101.7776 133.7453 144.1100 159.1702 191.5130 198.7536 208.4397 238.8020 259.2294 268.2760 287.8563 293.1697 310.9373 312.3963 348.5935 360.1148 374.2883 380.5440 415.8516 426.0421 430.1030 465.2958 475.0217 496.7186 508.8745 520.6187 544.1334 556.6160 565.1892 605.3417 637.8802 664.0202 687.3497 720.8762 762.3033 772.5055 792.7832 810.3720 814.5027 831.6183 837.3979 848.5108 861.2669 865.0433 881.7859 896.4147 925.9724 933.5650 948.5908 957.5279 967.7893 979.4616 990.1552 1002.6924 1013.4157 1015.3991 1027.8436 1032.1652 1050.5237 1060.4287 1066.3175 1073.6551 1083.9944 1090.2280 1104.1530 1106.2666 1117.8200 1119.2326 1129.9324 1137.4448 1144.3652 1160.9468 1164.2775 1167.9117 1186.1702 1191.2759 1205.0517 1217.1952 1222.4628 1226.1524 1235.0406 1244.3026 1250.1452 1254.5869 1274.2610 1280.0163 1286.2207 1287.3565 1295.6743 1299.5656 1303.7863 1311.3114 1318.3201 1324.4171 1326.6597 1328.3640 1333.0914 1337.5669 1341.6897 1344.7661 1353.7946 1364.6039 1366.5387 1392.9243 1445.9460 1454.9569 1458.6663 1459.6654 1464.9146 1467.2186 1468.6108 1472.6822 1472.8692 1475.3974 1478.6185 1489.7837 1492.7235 1682.4133 1696.9700 2896.1604 2908.8892 2917.5443 2937.7464 2946.6285 2947.4755 2959.9735 2962.6411 2963.9588 2976.1648 2978.4891 2998.6300 3002.3015 3005.8514 3015.3999 3018.8942 3019.1109 3022.7838 3025.1221 3029.8235 3035.5196 3040.7294 3043.3526 3054.9168 3077.7417 3081.2787 3084.1413 3093.0953 3097.5408 3097.8121 3.9576 3.8723 7.2091 2.9144 2.2233 3.6196 2.0919 2.2270 1.8452 2.5159 2.9738 2.6949 2.1976 2.5664 3.0447 2.7518 2.1959 2.4529 2.5357 2.3722 3.3474 3.3063 3.0144 2.8331 3.5271 3.9070 2.3951 3.8365 3.4635 2.8314 2.4317 2.8397 2.9376 3.0609 4.7951 2.4233 2.7906 4.1897 2.5627 1.5978 2.8560 1.3858 2.1086 1.8194 1.7600 1.8469 4.2707 2.2368 2.1299 1.6462 1.7918 1.8628 2.1134 2.2967 2.0085 3.1761 2.1480 2.0923 2.3265 1.9336 1.9690 2.2696 2.1349 1.7431 2.0471 2.3868 2.4570 3.2858 1.8731 1.8456 1.4667 1.6536 2.2219 1.9205 1.6044 1.6578 2.1067 2.1409 1.5975 1.4486 1.4306 1.7236 1.4393 1.5856 1.3282 1.6537 1.4443 1.3048 1.4639 1.3978 1.3229 1.4555 1.3219 1.5468 1.3281 1.3374 1.4383 1.3868 1.4005 1.4003 1.5854 1.4300 1.6244 1.5518 1.4578 1.6276 1.5229 1.1937 1.0802 1.0915 1.0884 1.0701 1.0912 1.0806 1.0853 1.0722 1.0905 1.0836 1.0875 1.0723 1.0711 7.5809 12.6230 1.0790 1.0800 1.0822 1.0665 1.0819 1.0647 1.0592 1.0638 1.0631 1.0630 1.0644 1.0590 1.0380 1.0922 1.0644 1.0889 1.0647 1.0706 1.0933 1.1009 1.0970 1.1025 1.0984 1.1013 1.1008 1.1027 1.0904 1.0987 1.0991 1.1004 0.0030 0.0057 0.0142 0.0108 0.0136 0.0381 0.0256 0.0332 0.0399 0.0586 0.0761 0.0905 0.0870 0.1088 0.1486 0.1393 0.1251 0.1410 0.1815 0.1812 0.2763 0.2821 0.3071 0.3030 0.3844 0.4984 0.3184 0.5577 0.5284 0.4522 0.4242 0.5184 0.5529 0.6609 1.1495 0.6295 0.7768 1.2828 0.8774 0.5618 1.0576 0.5362 0.8242 0.7414 0.7272 0.7834 1.8665 0.9862 0.9757 0.7794 0.9052 0.9565 1.1204 1.2407 1.1084 1.7952 1.2408 1.2394 1.4077 1.1746 1.2256 1.4246 1.3881 1.1549 1.3714 1.6211 1.7010 2.3011 1.3455 1.3308 1.0798 1.2205 1.6714 1.4640 1.2379 1.3164 1.6825 1.7206 1.3243 1.2112 1.2240 1.5046 1.2673 1.4045 1.1936 1.5086 1.3299 1.2100 1.4005 1.3494 1.2895 1.4212 1.3075 1.5392 1.3301 1.3550 1.4728 1.4332 1.4523 1.4558 1.6600 1.5074 1.7228 1.6534 1.5742 1.7857 1.6756 1.3645 1.3307 1.3614 1.3645 1.3433 1.3797 1.3706 1.3792 1.3701 1.3938 1.3897 1.4008 1.4022 1.4061 12.6426 21.4172 5.3321 5.3842 5.4275 5.4231 5.5347 5.4499 5.4675 5.5012 5.5025 5.5474 5.5633 5.6104 5.5126 5.8143 5.7020 5.8471 5.7179 5.7638 5.8950 5.9542 5.9554 6.0060 5.9939 6.0558 6.1436 6.1683 6.1107 6.1930 6.2131 6.2220 0.6545 1.6513 2.0632 0.5087 0.5677 1.8550 1.8355 0.9463 1.5641 0.5710 0.1046 0.0926 0.3541 0.2256 1.2957 3.1326 0.2194 0.9183 0.6017 0.6798 0.4780 0.5645 1.9905 0.2244 0.1810 1.4402 0.3029 1.8828 1.9902 2.1634 1.6145 0.9006 1.5206 2.9482 7.3782 10.1941 4.3388 0.8555 1.4192 0.3977 4.8379 12.7659 1.3822 6.8523 4.2642 2.3704 81.7354 10.3340 7.4340 5.7107 1.9732 12.6604 34.2269 2.9310 19.9031 6.8099 3.4295 0.8951 34.1334 13.4217 0.5904 19.6633 3.1096 1.2826 2.1742 7.6024 42.3265 67.1683 5.9845 53.0462 11.5535 49.9903 5.8263 40.0098 2.7934 1.2916 1.4992 10.8471 14.8445 5.5334 4.1285 0.2100 1.3651 2.1366 0.4421 6.2005 1.4539 1.2957 2.9327 1.6705 2.6257 0.3112 8.1602 10.4962 2.8878 0.2696 0.7503 1.6109 0.8805 2.1785 0.9462 1.1248 0.7783 0.5219 1.2867 1.0123 1.5000 24.7441 19.3841 12.9375 6.5145 3.7187 6.8150 4.5200 8.2198 15.3309 6.8311 7.3242 9.4465 8.2985 10.8923 2.8793 412.6472 10.4490 8.1281 16.0577 27.5200 29.1937 48.7825 46.7303 16.2694 65.9140 39.9558 17.0884 26.3776 27.1237 61.2374 7.1509 17.5767 46.4607 23.5987 50.7693 43.6472 47.4704 111.0692 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