Gaussian 09 GINC-KIMIK2026 CBGUSER 000210737 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:14,15,16,22,17,20,21,12,13,18,19,6,7,4,5,10,11,3,9,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,19.3/rA:55NCCCCCCCC3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s3;s2;s1;s1;s10;s11;s8;s8;s8;s12s13;s9;s9;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13121.inp" -scrdir="/scratch/" chk=000210737.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 000210737 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 14 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 10 11 4 5 9 6 7 8 23 6 24 25 7 26 27 28 29 30 31 14 15 16 18 19 12 32 33 13 34 35 17 36 37 17 38 39 40 41 42 43 44 45 46 47 48 49 50 20 51 21 52 22 53 22 54 55 1.5076 1.501 1.501 1.5571 1.5571 1.5429 1.5411 1.5412 1.5634 1.1175 1.533 1.1082 1.1071 1.533 1.1071 1.1082 1.105 1.1099 1.1099 1.105 1.5441 1.5388 1.5441 1.4037 1.4037 1.5389 1.112 1.1123 1.5389 1.1122 1.1121 1.5338 1.1043 1.1083 1.5338 1.1083 1.1043 1.0948 1.0944 1.0939 1.0952 1.0952 1.0938 1.0939 1.0944 1.0948 1.1051 1.1063 1.3976 1.09 1.3977 1.09 1.3976 1.0885 1.3975 1.0885 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 1 1 4 4 5 6 6 6 7 7 8 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 3 3 3 14 14 15 2 2 18 1 1 1 12 12 32 1 1 1 13 13 34 10 10 10 17 17 36 11 11 11 17 17 38 8 8 8 40 40 41 8 8 8 43 43 44 8 8 8 46 46 47 12 12 12 13 13 49 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 4 5 9 5 9 9 7 8 23 8 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 14 15 16 15 16 16 18 19 19 12 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 13 49 50 49 50 50 20 51 51 21 52 52 22 53 53 22 54 54 21 55 55 113.5342 113.5424 109.5271 109.7472 109.7612 110.972 106.7715 109.7492 109.7477 107.9975 112.5692 108.2665 112.5689 108.2665 107.0125 112.6643 110.4703 108.4062 108.9562 109.9011 106.2419 112.6659 108.4045 110.4737 109.901 108.9573 106.2374 111.2266 110.5514 109.5205 109.5352 109.2374 106.6544 111.2252 109.5199 110.5521 109.2386 109.5352 106.6545 109.3993 111.6738 109.3995 109.1236 108.0476 109.1236 120.835 120.8343 118.2955 109.3512 112.5023 108.6011 109.8771 109.3253 107.1135 109.3513 108.603 112.5037 109.3216 109.8748 107.1159 111.0231 109.662 109.2685 110.5706 109.5744 106.6356 111.0234 109.2679 109.6603 109.5753 110.5708 106.6364 111.581 111.193 111.5464 107.2368 107.6096 107.4498 111.4584 111.4579 111.449 107.0744 107.5873 107.5874 111.5466 111.1926 111.5812 107.4498 107.6097 107.2366 109.804 110.2497 110.123 110.2497 110.1231 106.2378 120.9144 120.2331 118.8525 120.9149 120.2335 118.8516 120.2371 119.7979 119.965 120.2359 119.7971 119.967 119.3994 120.2995 120.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 2 2 19 19 2 2 18 18 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 9 9 51 51 9 9 52 52 18 18 53 53 19 19 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 5 9 4 5 9 12 32 33 12 32 33 13 34 35 13 34 35 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 18 19 18 19 18 19 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 14 15 16 14 15 16 14 15 16 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 20 51 20 51 21 52 21 52 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 13 49 50 13 49 50 13 49 50 12 49 50 12 49 50 12 49 50 22 53 22 53 22 54 22 54 21 55 21 55 20 55 20 55 58.5215 175.5694 -62.9508 -175.5036 -58.4556 63.0241 -169.4813 68.1377 -50.2538 62.4425 -59.9385 -178.3301 169.4864 50.2623 -68.1344 -62.4419 178.334 59.9373 63.3527 -58.7634 -174.7949 -55.5532 -177.6693 66.2991 -174.4441 63.4398 -52.5918 -63.343 174.805 58.7781 55.5539 -66.2982 177.6749 174.4458 52.5937 -63.4332 88.9199 -88.8867 -32.5512 149.6422 -149.5924 32.601 -57.9344 -179.8535 62.9106 177.1735 55.2544 -61.9816 59.0843 -62.8349 179.9292 57.9332 -62.912 179.8519 -177.1746 61.9802 -55.2559 -59.0855 -179.9307 62.8332 -59.7361 61.1743 -177.9152 177.9136 -61.176 59.7345 59.0889 179.9992 -59.0903 59.3384 -178.1541 -61.6728 -177.6952 -55.1877 61.2936 -61.6643 60.8433 177.3246 -59.3378 61.6726 178.1547 61.6636 -177.3261 -60.8439 177.6897 -61.2999 55.1822 63.3168 -177.0042 -57.0782 -59.1305 60.5485 -179.5255 -177.6636 -57.9845 61.9415 59.7897 -59.7797 -179.9949 -179.1396 61.291 -58.9241 -61.2814 179.1492 58.934 57.0685 176.9944 -63.3269 -61.951 57.9749 177.6536 179.516 -60.5582 59.1206 -178.4496 1.5996 -0.5885 179.4607 178.448 -1.6057 0.5869 -179.4668 -58.6535 178.8638 62.3153 65.2852 -57.1975 -173.7459 -177.4321 60.0852 -56.4632 58.6529 -62.317 -178.8652 177.4316 56.4618 -60.0864 -65.2863 173.7438 57.1956 54.4145 176.0794 -67.0104 176.3691 -61.9661 54.9442 -66.3739 55.2909 172.2011 -54.4141 -176.0789 67.0108 66.3746 -55.2902 -172.2005 -176.3668 61.9683 -54.942 0.2392 -179.772 -179.8093 0.1795 -0.2361 179.7737 179.817 -0.1733 0.1255 -179.9178 -179.8632 0.0935 -0.1271 179.9162 179.8631 -0.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 97581 LenC2= 17811 LenP2D= 55747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.87D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00231 0.00233 0.00254 0.00265 0.00476 0.00485 0.00504 0.00526 0.00676 0.00759 0.00876 0.01018 0.01487 0.01781 0.01990 0.02048 0.02088 0.02104 0.02117 0.02119 0.02122 0.02124 0.02127 0.02162 0.02759 0.03493 0.03682 0.03787 0.03942 0.04279 0.04300 0.04356 0.04397 0.04677 0.04739 0.04817 0.04860 0.04939 0.04979 0.05181 0.05310 0.05321 0.05342 0.05364 0.05421 0.05491 0.05493 0.05517 0.05645 0.05838 0.05901 0.06052 0.06546 0.06948 0.07331 0.07589 0.07808 0.07967 0.07992 0.08164 0.08229 0.08325 0.08417 0.08562 0.08605 0.08818 0.09035 0.09044 0.09519 0.11950 0.11965 0.12297 0.13263 0.14222 0.14466 0.15181 0.15432 0.15834 0.15902 0.15945 0.15954 0.15985 0.15997 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16039 0.16098 0.16175 0.16481 0.17803 0.19570 0.20609 0.21948 0.21994 0.23020 0.24668 0.25318 0.25747 0.26477 0.27549 0.27654 0.27819 0.27906 0.28104 0.28158 0.28221 0.28359 0.28609 0.29135 0.29207 0.29538 0.30590 0.31222 0.31812 0.31923 0.32096 0.32374 0.32432 0.32612 0.32704 0.32752 0.32788 0.32812 0.32914 0.32973 0.33001 0.33107 0.33133 0.33157 0.33207 0.33231 0.33536 0.33852 0.34223 0.34228 0.34261 0.34274 0.34314 0.34339 0.34361 0.34411 0.34671 0.34985 0.34995 0.35075 0.35136 0.35708 0.35852 0.41623 0.42191 0.45110 0.45873 0.45973 0.47331 RFO step: Lambda=-3.23989694D-09. 1 2 0.00074175 0.00000030 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.87600 2.81252 2.80870 2.95146 2.95075 2.94044 2.93072 2.93048 2.98358 2.10874 2.92169 2.08765 2.09528 2.92037 2.09490 2.08663 2.09080 2.09055 2.09062 2.09061 2.93863 2.93484 2.93894 2.68719 2.68978 2.91928 2.11479 2.08305 2.92042 2.08306 2.11604 2.91801 2.09322 2.09350 2.91765 2.09362 2.09329 2.08759 2.09120 2.09267 2.08824 2.08807 2.09151 2.09259 2.09106 2.08768 2.09122 2.09744 2.66925 2.06863 2.66816 2.06934 2.66994 2.07183 2.67076 2.07176 2.07076 2.01393 2.03518 1.91728 1.90314 1.92301 1.92660 1.82883 1.94861 1.93136 1.89353 1.98860 1.87068 1.98927 1.86886 1.84496 1.97438 1.95254 1.87138 1.89402 1.91724 1.85008 1.97922 1.86255 1.95387 1.91210 1.90605 1.84443 1.96136 1.92750 1.90968 1.89221 1.89188 1.87905 1.95311 1.90998 1.92855 1.89980 1.89324 1.87737 1.91321 1.95851 1.91334 1.89848 1.87988 1.89867 2.12524 2.11286 2.04272 1.93591 1.94348 1.90945 1.90095 1.90277 1.86973 1.93291 1.91078 1.94732 1.89851 1.89832 1.87449 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0.00002 0.00006 -0.00008 -0.00004 0.00000 -0.00003 0.00001 0.00005 0.00094 0.00078 0.00105 0.00090 0.00101 0.00085 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00006 0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00002 0.00007 0.00005 0.00005 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 -0.00010 -0.00007 -0.00008 -0.00015 -0.00013 -0.00014 -0.00015 -0.00013 -0.00013 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00005 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00013 -0.00016 -0.00016 -0.00016 -0.00006 -0.00006 -0.00006 -0.00009 -0.00010 -0.00009 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00004 0.00005 0.00005 0.00002 0.00002 0.00003 -0.00007 -0.00005 0.00008 0.00010 0.00007 0.00004 -0.00008 -0.00011 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00004 0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00006 0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 2.87608 2.81254 2.80870 2.95147 2.95076 2.94040 2.93071 2.93047 2.98356 2.10874 2.92171 2.08767 2.09528 2.92036 2.09491 2.08662 2.09080 2.09055 2.09062 2.09061 2.93863 2.93485 2.93895 2.68718 2.68980 2.91928 2.11478 2.08305 2.92043 2.08305 2.11604 2.91801 2.09322 2.09350 2.91764 2.09363 2.09329 2.08759 2.09120 2.09267 2.08824 2.08807 2.09151 2.09259 2.09105 2.08768 2.09122 2.09744 2.66925 2.06863 2.66815 2.06934 2.66994 2.07183 2.67076 2.07176 2.07076 2.01384 2.03526 1.91726 1.90303 1.92310 1.92659 1.82887 1.94865 1.93131 1.89353 1.98859 1.87069 1.98928 1.86886 1.84495 1.97439 1.95252 1.87141 1.89397 1.91725 1.85010 1.97927 1.86253 1.95388 1.91206 1.90608 1.84441 1.96140 1.92750 1.90967 1.89222 1.89184 1.87906 1.95307 1.90998 1.92855 1.89983 1.89324 1.87737 1.91318 1.95851 1.91334 1.89849 1.87991 1.89868 2.12526 2.11284 2.04272 1.93592 1.94346 1.90944 1.90096 1.90280 1.86970 1.93289 1.91078 1.94733 1.89850 1.89832 1.87451 1.93518 1.90474 1.89938 1.93232 1.91143 1.87965 1.93711 1.89676 1.90492 1.91107 1.93281 1.87993 1.95409 1.92589 1.93872 1.87516 1.88532 1.88191 1.94896 1.94898 1.92192 1.88457 1.87844 1.87806 1.93817 1.92613 1.95450 1.88192 1.88505 1.87530 1.91226 1.93334 1.90814 1.93336 1.90816 1.86788 2.12310 2.09490 2.06511 2.12284 2.09508 2.06517 2.10092 2.08744 2.09483 2.10089 2.08723 2.09506 2.07588 2.10372 2.10358 1.08047 3.07865 -1.06619 -2.91359 -0.91540 1.22295 -2.87878 1.28430 -0.77908 1.06039 -1.05971 -3.12310 2.88994 0.79662 -1.27595 -1.06005 3.12982 1.05724 1.05464 -1.09079 -3.11213 -1.00386 3.13390 1.11255 -3.09514 1.04262 -0.97873 -1.03255 -3.13940 1.13381 1.01225 -1.09460 -3.10458 3.11507 1.00822 -1.00176 1.63184 -1.43377 -0.48798 2.72960 -2.51782 0.69976 -0.93890 -3.05425 1.16357 3.10822 0.99287 -1.07250 1.07366 -1.04169 -3.10706 0.93899 -1.16835 3.05071 -3.10851 1.06733 -0.99679 -1.07475 3.10109 1.03697 -1.02277 1.08862 -3.08283 3.07432 -1.09748 1.01425 1.02671 3.13809 -1.03336 1.02918 -3.11857 -1.08355 -3.07646 -0.94103 1.09399 -1.06116 1.07428 3.10930 -1.03771 1.07551 3.11342 1.04093 -3.12903 -1.09113 3.05335 -1.11661 0.92130 1.17277 -3.02276 -0.93661 -0.97453 1.11313 -3.08391 -3.02966 -0.94200 1.14414 1.05120 -1.06085 3.13700 -3.11216 1.05898 -1.02636 -1.06896 3.10218 1.01684 0.93227 3.01824 -1.17668 -1.14839 0.93758 3.02585 3.07978 -1.11743 0.97084 -3.07611 0.07891 -0.00760 -3.13576 3.07587 -0.08114 0.00680 3.13298 -1.00598 -3.13894 1.09746 1.13888 -0.99408 -3.04086 -3.10963 1.04060 -1.00619 1.00911 -1.09338 -3.13912 3.10976 1.00727 -1.03847 -1.13685 3.04384 0.99811 0.93226 3.07037 -1.15858 3.04907 -1.09601 0.95822 -1.16401 0.97410 3.02833 -0.93477 -3.07287 1.15606 1.15923 -0.97887 -3.03313 -3.05344 1.09165 -0.96261 0.00460 -3.13376 3.13298 -0.00538 -0.00301 3.13490 -3.12944 0.00847 -0.00047 -3.13868 3.13788 -0.00034 -0.00031 3.13791 -3.13820 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.003820 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344573e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 10 11 4 5 9 6 7 8 23 6 24 25 7 26 27 28 29 30 31 14 15 16 18 19 12 32 33 13 34 35 17 36 37 17 38 39 40 41 42 43 44 45 46 47 48 49 50 20 51 21 52 22 53 22 54 55 1.5219 1.4883 1.4863 1.5618 1.5615 1.556 1.5509 1.5507 1.5788 1.1159 1.5461 1.1047 1.1088 1.5454 1.1086 1.1042 1.1064 1.1063 1.1063 1.1063 1.5551 1.5531 1.5552 1.422 1.4234 1.5448 1.1191 1.1023 1.5454 1.1023 1.1198 1.5441 1.1077 1.1078 1.544 1.1079 1.1077 1.1047 1.1066 1.1074 1.105 1.105 1.1068 1.1074 1.1065 1.1048 1.1066 1.1099 1.4125 1.0947 1.4119 1.095 1.4129 1.0964 1.4133 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 1 1 4 4 5 6 6 6 7 7 8 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 3 3 3 14 14 15 2 2 18 1 1 1 12 12 32 1 1 1 13 13 34 10 10 10 17 17 36 11 11 11 17 17 38 8 8 8 40 40 41 8 8 8 43 43 44 8 8 8 46 46 47 12 12 12 13 13 49 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 4 5 9 5 9 9 7 8 23 8 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 14 15 16 15 16 16 18 19 19 12 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 13 49 50 49 50 50 20 51 51 21 52 52 22 53 53 22 54 54 21 55 55 115.3899 116.6071 109.8523 109.0419 110.1806 110.3861 104.784 111.647 110.6586 108.4911 113.9382 107.1819 113.9766 107.0778 105.7082 113.1235 111.8721 107.222 108.5195 109.8497 106.002 113.4009 106.7164 111.9486 109.5555 109.2088 105.6783 112.3775 110.4379 109.4167 108.4157 108.3966 107.6619 111.9052 109.4338 110.4975 108.8505 108.4747 107.5653 109.6191 112.2141 109.6265 108.7751 107.7091 108.786 121.7672 121.0577 117.0393 110.9194 111.3535 109.4034 108.9162 109.0205 107.1275 110.7475 109.4798 111.5732 108.7764 108.7659 107.4003 110.8782 109.1335 108.8257 110.714 109.5168 107.6963 110.9877 108.677 109.1433 109.4964 110.742 107.712 111.9608 110.345 111.0801 107.4387 108.0209 107.8257 111.6673 111.6685 110.118 107.9776 107.6266 107.6051 111.049 110.3591 111.9843 107.8263 108.0059 107.4466 109.5643 110.7717 109.3286 110.7737 109.3296 107.0215 121.6448 120.0292 118.3216 121.6297 120.0393 118.3253 120.3736 119.6013 120.0248 120.372 119.59 120.0376 118.9392 120.5343 120.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 15 15 15 16 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 2 2 19 19 2 2 18 18 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 9 9 51 51 9 9 52 52 18 18 53 53 19 19 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 5 9 4 5 9 12 32 33 12 32 33 13 34 35 13 34 35 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 18 19 18 19 18 19 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 14 15 16 14 15 16 14 15 16 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 20 51 20 51 21 52 21 52 17 36 37 17 36 37 17 36 37 17 38 39 17 38 39 17 38 39 13 49 50 13 49 50 13 49 50 12 49 50 12 49 50 12 49 50 22 53 22 53 22 54 22 54 21 55 21 55 20 55 20 61.859 176.3444 -61.1369 -166.9801 -52.4948 70.0239 -164.9437 73.584 -44.6421 60.7542 -60.7182 -178.9442 165.578 45.6381 -73.1096 -60.7348 179.3254 60.5776 60.4124 -62.5155 -178.3282 -57.5268 179.5453 63.7326 -177.3486 59.7234 -56.0893 -59.1596 -179.8754 64.959 58.0018 -62.714 -177.8796 178.4821 57.7663 -57.3993 93.4438 -82.1934 -28.0198 156.343 -144.318 40.0448 -53.7926 -174.9915 66.6714 178.0902 56.8913 -61.4458 61.5181 -59.6807 -178.0179 53.7973 -66.9433 174.7915 -178.1072 61.1522 -57.113 -61.5812 177.6782 59.413 -58.6039 62.3705 -176.6361 176.1414 -62.8842 58.1092 58.8219 179.7964 -59.2102 58.9729 -178.6768 -62.0782 -176.2599 -53.9096 62.689 -60.7913 61.559 178.1576 -59.4561 61.6227 178.3851 59.6428 -179.2785 -62.516 174.9482 -63.973 52.7894 67.2032 -173.1829 -53.6556 -55.8285 63.7853 -176.6873 -173.5777 -53.9638 65.5635 60.2326 -60.7789 179.74 -178.308 60.6805 -58.8007 -61.2436 177.745 58.2638 53.414 172.9313 -67.4201 -65.8004 53.7169 173.3655 176.4574 -64.0252 55.6234 -176.2442 4.5245 -0.44 -179.6713 176.2306 -4.6512 0.3947 179.5129 -57.6387 -179.8489 62.8793 65.2538 -56.9564 -174.2282 -178.1676 59.6222 -57.6495 57.8156 -62.6492 -179.8611 178.1755 57.7107 -59.5013 -65.1388 174.3964 57.1845 53.4157 175.9207 -66.3806 174.6999 -62.7951 54.9037 -66.6914 55.8136 173.5123 -53.5576 -176.0614 66.238 66.4205 -56.0833 -173.7839 -174.9473 62.5489 -55.1517 0.2651 -179.5503 179.5091 -0.3063 -0.174 179.6157 -179.3068 0.483 -0.0254 -179.8341 179.7892 -0.0195 -0.0191 179.7897 -179.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 266.23139999999984 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-0.02464 -0.00206 0.03049 -0.03914 0.00026 -0.02073 -0.00002 0.00014 0.03678 0.03687 0.00025 -0.02325 0.00005 -0.12059 -0.02073 -0.00034 -0.00001 -0.00002 0.00289 -0.00179 -0.00003 -0.01660 0.03608 -0.00003 -0.02049 -0.02824 0.00630 -0.02131 0.00000 0.00015 0.01771 -0.04196 0.07155 0.00108 0.02915 -0.00008 -0.03191 -0.00001 -0.01718 -0.00009 -0.00332 0.00425 -0.06609 0.00024 0.00001 0.03607 -0.00021 -0.01864 0.03588 -0.08760 -0.00025 0.12081 0.00026 0.08877 0.00023 0.02246 0.00009 0.08884 -0.00016 0.00611 -0.00410 0.00000 0.01867 0.05715 0.00132 0.14875 0.05040 -0.00049 0.00008 0.12648 0.00017 -0.02112 -0.00001 -0.00008 -0.00696 0.03260 0.00000 -0.04063 -0.01199 0.16898 0.00142 -0.00500 -0.00010 0.00016 0.17590 -0.02828 -0.00027 0.14279 0.01656 0.01604 -0.64861 0.00064 0.19355 0.00238 -0.84601 0.00105 0.50214 0.24969 -0.00190 0.02954 -0.00307 -0.25198 -0.02492 -0.37387 -0.00108 -0.29504 0.00234 0.00009 0.00049 0.00018 -0.39214 0.08551 0.00040 0.22219 0.00027 0.47745 -0.40038 0.00003 -0.09522 0.01868 -0.00652 -0.00042 0.00000 0.01013 0.00000 0.00732 0.00117 0.00000 -0.00199 0.00000 0.00222 0.00084 -0.00129 0.00000 0.00000 -0.00030 -0.00114 0.00583 -0.00004 0.01287 -0.00144 -0.00013 0.00103 0.00000 0.00001 -0.00110 0.00033 0.00336 0.00008 0.00109 -0.00007 -0.00060 0.00020 0.00010 -0.00001 -0.00008 0.00027 0.00059 0.00010 0.00024 0.00002 0.00013 0.00009 -0.00519 -0.00630 -0.00128 0.00026 0.00038 0.00008 0.00542 0.00000 0.00000 0.00724 -0.00003 0.00000 -0.00604 -0.00001 -0.00588 0.00000 -0.00001 -0.00719 0.00712 -0.02652 0.00002 0.05762 0.00529 0.07184 0.00001 0.00309 -0.00001 -0.00926 -0.04276 0.06126 0.00047 -0.00007 0.00005 -0.00752 -0.04364 0.06239 0.00004 -0.00001 0.05551 0.00001 -0.08045 0.00036 0.12162 0.00000 -0.00857 0.00007 -0.00001 0.00002 0.10162 0.00005 -0.02663 -0.02348 0.00008 -0.00816 0.00003 0.00053 0.00624 -0.00001 -0.00001 0.00158 -0.01388 0.00001 -0.00246 0.16906 0.27834 0.00001 -0.09954 -0.23613 -0.36395 0.00019 0.08140 -0.19069 -0.31683 0.00037 0.07598 0.00116 0.36467 0.01145 -0.37942 0.43125 0.06843 -0.00144 -0.34768 -0.00020 -0.01524 0.02409 0.00010 0.00017 0.01531 -0.19524 0.09430 0.00028 -0.00119 0.18882 0.00260 -0.33025 -0.00743 0.01127 -0.00033 0.00047 0.05065 -0.00051 0.75685 -0.24326 -0.36719 -0.00746 0.67525 -0.00209 -0.00103 0.04273 -0.00052 -0.00390 -0.37683 -0.53409 0.00019 -0.00072 -0.28228 0.56692 0.03864 0.01518 -0.20218 0.19674 0.00027 -0.23573 -0.01973 0.58341 0.38862 -0.00156 0.40972 -0.00261 0.00389 0.47210 1.47673 0.00312 0.31631 -0.00170 -2.42759 -1.04901 -0.01833 -0.00061 -0.00004 -0.05432 0.01506 -0.00033 -0.21567 0.40515 -0.00040 -0.35005 -0.46487 0.00131 -0.60362 -0.00007 0.00019 -0.07609 -0.09187 0.59388 0.00616 0.74556 0.00029 -0.23207 -0.00027 -0.24558 -0.00052 0.01403 -0.25461 -1.49722 0.00511 -0.00029 0.49960 -0.00340 0.18499 -0.73225 -2.96004 -0.00798 0.77907 0.00276 1.64675 0.00461 0.83820 0.00127 0.23483 -0.00056 -0.29095 0.16474 0.00351 0.03410 0.06294 -0.00485 -0.65430 -0.54589 0.28803 0.00012 -0.48603 -0.00060 -0.01787 0.00055 0.00215 0.09293 -0.44255 0.00122 0.09375 -0.07665 0.20102 0.00091 -0.01032 0.00021 -0.00030 -0.91779 0.39880 0.00014 0.02677 0.21179 0.00646 1.85325 -0.00180 -0.62507 -0.00637 2.51061 -0.00273 -1.48507 -0.81672 0.00534 -0.00378 0.01199 1.01675 0.22293 1.15132 0.00253 1.30060 -0.00985 -0.00004 -0.29748 -0.00167 1.53167 -0.51955 -0.00172 -1.11710 -0.00166 -1.48909 1.04545 0.00026 -0.00137 -0.09341 0.04079 -0.00898 -0.00004 -0.10289 0.00003 -0.06385 -0.01997 -0.00001 -0.00734 0.00001 0.01465 -0.00970 0.02997 0.00011 -0.00001 0.00127 0.01282 -0.09785 0.00075 -0.02825 0.00615 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.4754 0.2740 -0.0068 0.5487 -135.7877 -138.2579 -131.5051 -0.2784 0.0202 0.1025 -0.6041 -3.0744 3.6785 -0.2784 0.0202 0.1025 74.0354 1.5918 1.5313 17.8204 -19.7229 0.8312 33.7287 -7.0333 0.2557 0.2947 -6542.1701 -2781.9543 -1145.0721 -153.0091 12.7622 44.1735 12.7724 11.8746 13.1479 -1554.2047 -1292.5904 -652.0529 4.5718 2.0255 -27.7130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,22,17,20,21,12,13,18,19,6,7,4,5,10,11,3,9,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,19.3/rA:55NCCCCCCCC3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s3;s2;s1;s1;s10;s11;s8;s8;s8;s12s13;s9;s9;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4028034 0.1851956 0.1532904 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= 273 274 274 274 274 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 97581 LenC2= 17777 LenP2D= 55576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 273 273 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -873.027601531127 -873.184445569841 -0.156844038714 -873.535567734820 -0.351122164979 -873.537216747005 -0.001649012185 -873.543777914596 -0.006561167591 -873.544112816785 -0.000334902188 -873.544132067201 -0.000019250416 -873.543866599694 0.000265467507 -873.543866132831 0.000000466863 -873.543867834193 -0.000001701361 -873.543868487345 -0.000000653153 -873.543868507645 -0.000000020299 -873.543868509497 -0.000000001853 -873.543868509701 -0.000000000203 -873.543868509653 0.000000000048 -873.543868510 15 8.693471570803e+02 -5.930905022123e+03 2.235985633195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87022071e-01 1.07810252e-01 -2.65795375e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7 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 1 1 1 0.010485920 0.002763625 -0.000081296 -0.000630159 -0.011006232 0.000148820 -0.002623122 0.004326998 -0.000116570 0.001195782 0.002633922 0.003357041 0.001101175 0.002570108 -0.003522147 -0.000934857 0.001575022 0.003469281 -0.000961484 0.001494053 -0.003469042 -0.003691374 -0.005017388 0.000095477 -0.013243725 0.003873258 0.000023412 -0.011340333 0.001159442 0.001198539 -0.011344279 0.001083238 -0.001151069 -0.000857821 0.000798431 0.005272844 -0.000882667 0.000505797 -0.005253497 0.000245254 0.002406299 0.000266646 0.002706550 0.001533715 -0.000051226 0.000223514 0.002403429 -0.000356359 0.000193109 0.006336730 -0.000063788 0.000375057 0.001062944 0.007919841 0.000304674 0.000845116 -0.007946444 0.003685347 -0.000973402 0.008633373 0.003567980 -0.001206243 -0.008665662 0.009540530 -0.004156610 0.000044907 -0.000018854 0.001733318 -0.000006992 -0.002585393 -0.003338646 -0.001321310 0.000491099 -0.000349679 -0.001219766 0.000502962 -0.000297223 0.001247274 -0.002576111 -0.003336664 0.001506009 0.001481703 -0.001387767 0.000871615 0.001233282 -0.002363315 -0.000857966 0.001265574 -0.002299121 0.000915278 0.001483296 -0.001418315 -0.000800314 0.002838932 -0.000449388 -0.001726628 0.002912384 0.004256285 -0.004827410 0.002935726 0.004424222 0.004603230 0.002834555 -0.000406286 0.001705534 0.001908033 0.000252721 0.002015972 0.000029649 -0.001313677 -0.000956605 0.000044625 -0.001283547 0.001000169 0.001886216 0.000191039 -0.002040241 0.001388879 0.002718460 0.005455930 -0.007686902 0.002090706 -0.001078783 0.001598238 -0.008619007 -0.000309080 0.001631091 0.002606024 -0.005535410 0.001641217 0.002814781 0.005455570 -0.008080016 0.000688023 0.000037519 0.001605684 -0.008600880 0.000567550 -0.007685765 0.002107249 0.001075756 0.001315112 0.002499994 -0.005570777 -0.000303328 0.001532638 -0.000023322 0.001981203 -0.001875587 0.000015302 -0.000683094 -0.000486827 0.002439882 -0.000674984 -0.000576842 -0.002424624 0.002436155 -0.000988638 0.004655437 0.002398189 -0.001130539 -0.004637368 0.005335569 -0.002405763 0.000015485 0.013243725 0.003649238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.551196837738 -873.551231265308 -0.000034427570 -873.551231279165 -0.000000013857 -873.551231382581 -0.000000103416 -873.551231395588 -0.000000013007 -873.551231399063 -0.000000003476 -873.551231399071 -0.000000000008 -873.551231399153 -0.000000000082 -873.551231399 8 8.686722027761e+02 -5.901640038706e+03 2.221752409374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289649. IVT= 267480 IEndB= 267480 NGot= 939524096 MDV= 97054256 LenX= 97054256 LenY= 96972019 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= 41041 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.979650 -9.934201 -9.905906 -9.904855 -9.904172 -9.902555 -9.900228 -9.900137 -9.899518 -9.896372 -9.896099 -9.886427 -9.884982 -9.884100 -9.884010 -9.883786 -9.883330 -9.876468 -9.875083 -9.871782 -9.871679 -9.870307 -0.831850 -0.769032 -0.750623 -0.725818 -0.696269 -0.676070 -0.675098 -0.666218 -0.656241 -0.633378 -0.604624 -0.604441 -0.572136 -0.558359 -0.545666 -0.539608 -0.521224 -0.517249 -0.495253 -0.475318 -0.463756 -0.456305 -0.431994 -0.414781 -0.404018 -0.402209 -0.393910 -0.391724 -0.382096 -0.378508 -0.375959 -0.370677 -0.365493 -0.365233 -0.362521 -0.360926 -0.353893 -0.336116 -0.326204 -0.324433 -0.320697 -0.320479 -0.312520 -0.308562 -0.307305 -0.301980 -0.294109 -0.293322 -0.290112 -0.286724 -0.280462 -0.274124 -0.272214 -0.264147 -0.261971 -0.256035 -0.245340 -0.236033 -0.219295 -0.214991 -0.153857 -0.032252 -0.031367 0.066408 0.077089 0.089363 0.091234 0.093506 0.097985 0.106727 0.107866 0.113996 0.117875 0.118443 0.119930 0.130099 0.131113 0.132266 0.134242 0.135496 0.136560 0.139441 0.144615 0.151253 0.152064 0.156361 0.165247 0.168336 0.169369 0.172680 0.177248 0.180645 0.184397 0.186608 0.191410 0.192220 0.196331 0.205848 0.207485 0.209699 0.210794 0.213275 0.214768 0.216091 0.227552 0.230515 0.233741 0.236279 0.240120 0.243916 0.245206 0.251927 0.252694 0.262492 0.266438 0.273522 0.285417 0.290264 0.293931 0.298261 0.300605 0.303916 0.307400 0.320019 0.321914 0.322738 0.332043 0.336717 0.340965 0.341509 0.347359 0.354931 0.359566 0.361220 0.366025 0.377739 0.378443 0.385101 0.391562 0.396082 0.400078 0.405566 0.409875 0.414656 0.422486 0.425093 0.428549 0.436325 0.438891 0.445687 0.447150 0.455801 0.470645 0.472254 0.475389 0.488851 0.492137 0.500505 0.507290 0.510013 0.527617 0.530575 0.539488 0.550628 0.553207 0.567369 0.574891 0.596786 0.603693 0.604271 0.618446 0.629504 0.641332 0.656129 0.659891 0.677301 0.702221 0.708357 0.714799 0.755592 0.766202 0.790931 0.822096 0.846628 0.859863 0.877373 0.893032 0.907709 0.918570 0.924600 0.936388 0.941847 0.950609 0.959330 0.968263 0.975310 0.990418 0.995896 1.008608 1.017245 1.038295 1.044078 1.051303 1.058648 1.061468 1.078424 1.085202 1.090343 1.109405 1.119244 1.121776 1.126121 1.127693 1.130250 1.145496 1.154557 1.157841 1.166673 1.173701 1.179955 1.217787 1.223652 1.230143 1.248854 1.249987 1.260107 1.287344 1.294843 1.313239 1.317058 1.346005 1.348100 1.355419 1.374354 1.419984 1.430378 1.484197 1.499681 1.525731 1.545072 1.581920 1.671621 22.354589 22.497613 22.510016 22.562515 22.571608 22.603372 22.613385 22.628955 22.648204 22.660308 22.664200 22.665006 22.681044 22.686659 22.693322 22.699307 22.712485 22.726487 22.757575 22.765567 22.793390 31.615034 22.048471 15.959862 15.957716 15.957724 15.954598 15.961067 15.955176 15.955339 15.956245 15.954086 15.954183 15.958739 15.956171 15.958608 15.956171 15.957386 15.957506 15.956404 15.956394 15.956274 15.956430 15.956381 1.625772 1.482957 1.314129 1.357273 1.441203 1.473352 1.483159 1.560643 1.437006 1.541334 1.322161 1.325115 1.461520 1.346621 1.481764 1.443006 1.478023 1.407988 1.247180 1.156886 1.212503 1.022203 1.055353 1.139563 1.137658 1.045265 1.195157 1.184058 1.044877 1.119608 1.041128 1.078623 1.116759 1.047651 1.121914 1.097192 1.241703 1.082370 1.108418 1.181425 1.180828 1.169342 1.107605 1.123341 1.201713 1.280842 1.281189 1.148714 1.367773 1.173725 1.172341 1.166824 1.283679 1.378751 1.366165 1.204980 1.417234 1.423330 1.140517 1.223689 1.722068 1.444912 1.391435 1.095793 1.175696 1.373511 1.023754 1.064326 1.233181 1.285368 1.270056 1.048796 1.172442 1.156051 1.017291 1.112958 1.092922 1.141288 1.282998 1.138221 1.122838 1.274744 1.217548 1.177300 1.090766 1.282498 1.170382 1.084695 1.392608 1.232056 1.090869 1.192746 1.335033 1.229787 1.405646 1.027616 1.266037 1.405495 1.280824 1.342583 1.250260 1.431294 1.279826 1.253862 1.416275 1.270429 1.349731 1.425120 1.383517 1.443116 1.404911 1.238927 1.276159 1.544291 1.593608 1.258306 1.246830 1.437555 1.371960 1.443127 1.219488 1.309628 1.433906 1.373505 1.848768 1.530802 1.692730 1.798638 1.665335 1.490818 1.694966 1.544615 1.645642 1.823846 1.772782 1.826004 1.869321 1.702034 1.476811 1.818657 1.630336 1.930187 1.847821 2.067238 2.269404 2.256348 2.341831 2.283734 2.039127 2.548619 2.148608 1.959912 1.955859 2.042560 2.170112 2.341370 2.179907 2.240067 2.121060 2.246286 2.249712 2.016202 2.224286 1.858700 2.036063 1.935224 1.975980 2.021722 1.991145 1.832351 2.766769 2.048994 2.615238 2.189810 1.884908 2.073711 2.152233 2.326244 2.230324 2.082934 2.236712 2.057386 2.598883 2.365021 2.617402 2.641207 2.695800 2.569521 2.817978 2.965564 2.688728 2.795696 2.935207 3.141276 3.053749 2.840859 2.923437 2.913526 2.982243 3.035913 2.941573 2.755807 2.882640 3.048306 2.831866 2.976397 2.758367 2.726540 2.699405 2.696100 2.804121 2.799044 2.718600 2.658928 2.670396 2.708396 2.693558 2.629407 2.707759 2.757140 2.716028 2.683961 2.767086 2.697350 2.858863 2.724286 3.049065 2.765044 2.700459 2.818695 2.779492 3.058490 2.837581 2.759257 2.811570 2.798634 3.204069 2.925942 3.031054 3.042905 3.067311 4.378204 57.408539 57.413772 57.416032 57.407450 57.410453 57.412236 57.403945 57.399392 57.410124 57.398389 57.404249 57.401811 57.381049 57.388458 57.391788 57.397499 57.387265 57.372273 57.396463 57.393968 57.381596 80.069532 8.686722027761D+02 PT10687.100S 2017-11-20T19:07:54.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15948 0.83067 0.82550 0.87059 1.16420 0.91945 0.89596 0.36022 0.11386 0.02280 1.17439 0.81375 0.72258 0.58335 0.87381 0.78113 0.89504 -0.04052 -0.16601 0.01154 1.17435 0.81403 0.72113 0.58568 0.86242 0.88733 0.86044 -0.02997 0.11284 -0.02120 1.17426 0.81405 0.71739 0.67704 0.87548 0.90731 0.88433 0.10744 0.27100 0.14527 1.17426 0.81405 0.71738 0.67713 0.87514 0.90630 0.88568 0.10682 0.27005 0.14697 1.17424 0.81407 0.71655 0.67365 0.86559 0.91599 0.89318 0.09576 0.18359 0.16655 1.17424 0.81407 0.71656 0.67364 0.86583 0.91697 0.89196 0.09641 0.18466 0.16475 1.17438 0.81398 0.72485 0.49191 0.85981 0.85381 0.85377 0.02941 -0.07220 -0.08577 1.17437 0.81380 0.75094 0.40868 0.89839 0.77438 0.92434 -0.04938 0.15893 -0.28883 1.17432 0.81415 0.72912 0.64807 0.91103 0.88094 0.84050 0.19025 0.06962 0.10445 1.17432 0.81415 0.72911 0.64809 0.91205 0.88390 0.83653 0.19098 0.07216 0.10134 1.17428 0.81419 0.72278 0.62850 0.91408 0.86124 0.88971 0.18830 0.07486 0.14573 1.17428 0.81419 0.72279 0.62847 0.91378 0.86046 0.89078 0.18790 0.07270 0.14826 1.17424 0.81421 0.72539 0.70636 0.91146 0.91415 0.89332 0.22378 0.23114 0.17676 1.17422 0.81423 0.72436 0.70845 0.92236 0.87541 0.92652 0.23608 0.14473 0.25198 1.17424 0.81421 0.72539 0.70638 0.91115 0.91316 0.89461 0.22333 0.22904 0.17933 1.17428 0.81426 0.72465 0.60648 0.90101 0.90357 0.85958 0.17330 0.19647 0.05602 1.17433 0.81396 0.75119 0.53942 0.90932 0.79020 0.93963 0.02610 0.21472 0.18054 1.17433 0.81396 0.75119 0.53944 0.90946 0.79000 0.93968 0.02685 0.21340 0.18124 1.17437 0.81406 0.75177 0.53853 0.90553 0.78338 0.93698 0.08250 0.22081 0.09139 1.17437 0.81406 0.75177 0.53850 0.90539 0.78357 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15940 0.83079 0.81852 0.84885 1.18927 0.90774 0.90329 0.37328 0.11157 0.02408 1.17443 0.81378 0.72345 0.59307 0.86784 0.76937 0.89510 -0.05618 -0.14429 0.00662 1.17437 0.81404 0.72095 0.59393 0.85538 0.88754 0.85545 -0.02031 0.09844 -0.01572 1.17428 0.81407 0.71789 0.68000 0.86995 0.90442 0.88621 0.10883 0.25531 0.14748 1.17428 0.81407 0.71768 0.68331 0.87012 0.90305 0.88791 0.10567 0.26375 0.15327 1.17426 0.81408 0.71690 0.67671 0.85867 0.91790 0.88981 0.08544 0.19209 0.16593 1.17426 0.81409 0.71706 0.67536 0.85975 0.91762 0.88951 0.08207 0.19188 0.16957 1.17442 0.81399 0.72445 0.50484 0.85188 0.84773 0.84812 0.03814 -0.06203 -0.07776 1.17442 0.81383 0.75017 0.44618 0.89311 0.76616 0.91290 -0.07124 0.16725 -0.28190 1.17431 0.81417 0.72946 0.64533 0.90379 0.87762 0.85386 0.18370 0.06425 0.11027 1.17431 0.81417 0.72924 0.64780 0.92019 0.87917 0.83612 0.20195 0.07054 0.10279 1.17429 0.81420 0.72303 0.62909 0.91463 0.85825 0.88420 0.19352 0.06868 0.14346 1.17429 0.81420 0.72303 0.62976 0.90929 0.85718 0.89024 0.18794 0.06495 0.15032 1.17428 0.81423 0.72407 0.71417 0.90227 0.90822 0.88777 0.21923 0.23233 0.17633 1.17426 0.81425 0.72323 0.71453 0.91488 0.86838 0.91957 0.22759 0.14650 0.25254 1.17428 0.81423 0.72403 0.71443 0.90263 0.90651 0.88910 0.21993 0.22898 0.17955 1.17430 0.81427 0.72426 0.61300 0.90052 0.89852 0.85514 0.17349 0.19229 0.05911 1.17437 0.81399 0.75028 0.56150 0.90632 0.78056 0.93193 0.03225 0.22621 0.18323 1.17437 0.81399 0.75095 0.55287 0.90620 0.78075 0.93142 0.03275 0.22786 0.17633 1.17441 0.81409 0.75203 0.54501 0.90217 0.77467 0.92937 0.06184 0.23452 0.08791 1.17441 0.81409 0.75194 0.54686 0.90396 0.77357 0.92927 0.07361 0.22560 0.08881 1.17441 0.81415 0.75403 0.53979 0.91488 0.77990 0.91049 0.15252 0.23423 -0.02875 0.51548 0.31299 0.51953 0.29555 0.51290 0.26801 0.51285 0.26422 0.51954 0.28609 0.51716 0.28539 0.51270 0.26226 0.51397 0.26252 0.51715 0.28242 0.51095 0.29487 0.52096 0.27757 0.52104 0.26840 0.51179 0.29216 0.51387 0.29739 0.51227 0.28920 0.51210 0.28916 0.51390 0.29750 0.51340 0.26761 0.51120 0.28264 0.51125 0.27982 0.51283 0.26930 0.51280 0.26768 0.51090 0.28471 0.51127 0.27963 0.51123 0.28246 0.51342 0.26768 0.51573 0.27134 0.51296 0.29622 0.51912 0.25868 0.51893 0.26456 0.51684 0.26118 0.51692 0.26064 0.51624 0.25708 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 54 55 N 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 H H H -0.166792 0.356802 0.035935 -0.558422 -0.573105 -0.491791 -0.491156 0.336226 0.429124 -0.356748 -0.376290 -0.403353 -0.401201 -0.752889 -0.755723 -0.753672 -0.404915 -0.360635 -0.347494 -0.276017 -0.282110 -0.245651 0.171534 0.184923 0.219087 0.222927 0.194371 0.197443 0.225045 0.223510 0.200427 0.194179 0.201464 0.210567 0.196057 0.188737 0.198530 0.198742 0.188602 0.218991 0.206156 0.208931 0.217873 0.219521 0.204383 0.209097 0.206310 0.218904 0.212934 0.190814 0.222199 0.216516 0.221976 0.222441 0.226686 0.00000 1.01367115e-01 1.03487219e-01 -1.85799357e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2576 0.2630 -0.0472 0.3712 -135.6299 -138.7729 -131.5034 -0.1955 -0.0940 -0.6013 -0.3278 -3.4709 3.7987 -0.1955 -0.0940 -0.6013 71.3010 6.0606 0.5095 13.7753 -19.5027 -1.1504 32.7920 -6.7311 2.0681 -1.5288 -6673.3281 -2787.5844 -1145.7491 -54.9760 -16.4595 164.1769 25.9450 -8.4883 25.2513 -1591.7517 -1319.6950 -650.0635 4.9651 3.4311 7.2166 0 -873.5512314 6.513E-9 3.471E-6 -0.243726,-2.5804928,2.8242189,-0.1453528,-0.0698666,-0.4470347 C01 [X(C21H33N1)] 0.1013671 0.1034872 -0.0185799 @ 0.000003071 0.000018341 0.000002858 0.000003911 -0.000027050 -0.000001731 0.000003215 -0.000000450 0.000002740 0.000004235 0.000001187 -0.000000199 -0.000005640 0.000002597 0.000002195 -0.000002917 -0.000000300 -0.000001078 0.000000716 -0.000001811 -0.000001157 -0.000004253 0.000000015 0.000001341 -0.000005644 0.000013120 -0.000001908 -0.000002248 -0.000004696 -0.000007594 0.000000408 0.000000234 -0.000001080 0.000001059 0.000004976 -0.000003714 -0.000000019 -0.000002324 -0.000000404 0.000004626 -0.000000699 0.000002650 -0.000000673 -0.000000011 0.000000890 0.000001764 -0.000001877 0.000001504 -0.000001874 -0.000002197 -0.000002327 0.000001763 -0.000000431 0.000002158 0.000002408 -0.000002910 0.000001261 -0.000002477 0.000003278 0.000001435 0.000002040 -0.000000606 0.000000131 0.000001994 0.000001624 -0.000003383 -0.000001081 0.000000573 0.000002376 -0.000000204 0.000002084 0.000002449 0.000003030 0.000002136 0.000001496 -0.000000207 -0.000001329 0.000000265 -0.000005318 -0.000001832 0.000001934 -0.000000884 0.000001250 0.000002626 0.000000360 0.000000153 0.000000219 0.000000457 -0.000001285 0.000000163 -0.000000166 -0.000001618 0.000000904 0.000000916 0.000001443 -0.000001337 0.000003025 0.000003066 -0.000002690 -0.000001159 -0.000000556 0.000000266 -0.000002507 -0.000002965 -0.000002035 -0.000000364 0.000002219 -0.000002921 -0.000000499 0.000001428 -0.000001508 -0.000001934 -0.000000048 -0.000001643 -0.000001758 0.000000175 -0.000003329 0.000001662 0.000000281 0.000003255 0.000001002 -0.000000016 0.000002815 0.000000524 0.000000115 0.000003604 -0.000000067 -0.000000911 -0.000000033 0.000000420 -0.000000260 -0.000000102 0.000000053 -0.000002015 0.000000891 -0.000000240 -0.000002118 0.000002691 -0.000000386 -0.000001899 0.000002309 -0.000000695 -0.000002888 0.000001079 -0.000001033 0.000001325 -0.000005096 -0.000000876 0.000001603 -0.000003399 0.000000499 -0.000000184 0.000001516 0.000001382 -0.000000927 -0.000000907 0.000001647 0.000002497 0.000000049 -0.000001379 -0.000000375 -0.000000958 0.000000313 0.000000866 0.000000469 266.23139999999984 AuxInfo=1/0/N:14,15,16,22,17,20,21,12,13,18,19,6,7,4,5,10,11,3,9,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,19.3/rA:55NCCCCCCCC3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s3;s2;s1;s1;s10;s11;s8;s8;s8;s12s13;s9;s9;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210737 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H33N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:14,15,16,22,17,20,21,12,13,18,19,6,7,4,5,10,11,3,9,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,19.3/rA:55NCCCCCCCC3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s3;s2;s1;s1;s10;s11;s8;s8;s8;s12s13;s9;s9;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12974.inp" -scrdir="/scratch/" chk=000210737-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 000210737 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 14 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000274 0.000067 0.075559 0.023342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.6641335688 286 660 286 83 83 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 55 55 55 1.00e+00 60 F C21H33N 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 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,22,17,20,21,12,13,18,19,6,7,4,5,10,11,3,9,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,19.3/rA:55NCCCCCCCC3CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s3;s2;s1;s1;s10;s11;s8;s8;s8;s12s13;s9;s9;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4028034 0.1851956 0.1532904 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= 97581 LenC2= 17777 LenP2D= 55576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 275 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -873.053907764985 -873.202222981253 -0.148315216268 -873.541807177031 -0.339584195779 -873.543526964968 -0.001719787937 -873.551202491912 -0.007675526943 -873.551527067489 -0.000324575577 -873.551544943402 -0.000017875913 -873.551236707125 0.000308236277 -873.551237116306 -0.000000409181 -873.551237549403 -0.000000433097 -873.551237858276 -0.000000308873 -873.551237894765 -0.000000036489 -873.551237896223 -0.000000001458 -873.551237896388 -0.000000000165 -873.551237896395 -0.000000000007 -873.551237896366 0.000000000029 -873.551237896 16 8.686722607694e+02 -5.901640169805e+03 2.221752537571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290133. IVT= 267964 IEndB= 267964 NGot= 939524096 MDV= 97053772 LenX= 97053772 LenY= 96971535 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= 41041 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854038013. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.17D+02 7.28D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 6.51D+01 1.87D+00. 165 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 2.02D-01 5.55D-02. 165 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.75D-05 5.53D-04. 69 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.37D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.35D-12 7.24D-08. 1 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 7.95D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 733 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.057 19.299 204.392 -0.664 3.449 205.244 416.757 42.279 326.184 -3.127 11.424 396.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8009.900S 2017-11-20T19:41:41.000+01:00 -13.97965 -9.93421 -9.90591 -9.90485 -9.90417 -9.90256 -9.90022 -9.90012 -9.89951 -9.89636 -9.89609 -9.88643 -9.88499 -9.88410 -9.88401 -9.88379 -9.88333 -9.87647 -9.87508 -9.87178 -9.87168 -9.87031 -0.83185 -0.76902 -0.75062 -0.72582 -0.69627 -0.67607 -0.67510 -0.66622 -0.65624 -0.63338 -0.60463 -0.60444 -0.57214 -0.55836 -0.54566 -0.53961 -0.52122 -0.51725 -0.49525 -0.47532 -0.46376 -0.45630 -0.43199 -0.41478 -0.40402 -0.40221 -0.39391 -0.39172 -0.38210 -0.37851 -0.37596 -0.37068 -0.36549 -0.36523 -0.36252 -0.36093 -0.35389 -0.33612 -0.32621 -0.32443 -0.32069 -0.32048 -0.31251 -0.30856 -0.30730 -0.30198 -0.29411 -0.29332 -0.29011 -0.28672 -0.28046 -0.27412 -0.27221 -0.26415 -0.26197 -0.25604 -0.24534 -0.23603 -0.21929 -0.21499 -0.15385 -0.03225 -0.03136 0.06641 0.07709 0.08937 0.09123 0.09351 0.09799 0.10674 0.10787 0.11400 0.11788 0.11845 0.11993 0.13010 0.13111 0.13226 0.13424 0.13550 0.13657 0.13944 0.14462 0.15125 0.15207 0.15636 0.16525 0.16834 0.16937 0.17268 0.17725 0.18065 0.18440 0.18661 0.19141 0.19222 0.19633 0.20585 0.20749 0.20970 0.21079 0.21328 0.21477 0.21610 0.22755 0.23052 0.23375 0.23628 0.24012 0.24392 0.24521 0.25194 0.25270 0.26250 0.26644 0.27353 0.28544 0.29030 0.29396 0.29827 0.30060 0.30393 0.30741 0.32003 0.32193 0.32274 0.33205 0.33672 0.34098 0.34153 0.34737 0.35495 0.35958 0.36123 0.36603 0.37774 0.37845 0.38515 0.39156 0.39608 0.40008 0.40557 0.40990 0.41466 0.42251 0.42511 0.42856 0.43634 0.43890 0.44570 0.44715 0.45581 0.47065 0.47226 0.47539 0.48886 0.49215 0.50051 0.50729 0.51001 0.52763 0.53058 0.53950 0.55064 0.55320 0.56739 0.57492 0.59679 0.60368 0.60430 0.61845 0.62950 0.64134 0.65613 0.65989 0.67732 0.70222 0.70838 0.71481 0.75560 0.76619 0.79092 0.82209 0.84663 0.85987 0.87736 0.89302 0.90771 0.91857 0.92461 0.93640 0.94185 0.95061 0.95933 0.96826 0.97531 0.99043 0.99590 1.00865 1.01725 1.03830 1.04408 1.05130 1.05865 1.06147 1.07843 1.08520 1.09034 1.10940 1.11925 1.12177 1.12612 1.12769 1.13025 1.14549 1.15455 1.15784 1.16667 1.17370 1.17996 1.21779 1.22365 1.23015 1.24886 1.24999 1.26011 1.28734 1.29484 1.31324 1.31705 1.34600 1.34810 1.35542 1.37436 1.41998 1.43038 1.48421 1.49968 1.52574 1.54507 1.58193 1.67162 22.35460 22.49762 22.51002 22.56253 22.57161 22.60337 22.61339 22.62896 22.64820 22.66031 22.66420 22.66501 22.68104 22.68666 22.69332 22.69932 22.71248 22.72649 22.75757 22.76557 22.79340 31.61503 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 54 55 N 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 H H H -0.166686 0.356651 0.035678 -0.558341 -0.573135 -0.491741 -0.490964 0.336351 0.428998 -0.356722 -0.376251 -0.403382 -0.401337 -0.752930 -0.755777 -0.753619 -0.404860 -0.360647 -0.347311 -0.276014 -0.282099 -0.245665 0.171592 0.184918 0.219094 0.222957 0.194353 0.197426 0.225007 0.223496 0.200399 0.194169 0.201438 0.210570 0.196032 0.188747 0.198529 0.198786 0.188622 0.218997 0.206164 0.208943 0.217868 0.219519 0.204387 0.209091 0.206296 0.218893 0.212936 0.190801 0.222200 0.216489 0.221977 0.222424 0.226685 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 N C C C C C C C C C C C C C C C C C C C C C -0.166686 0.356651 0.207270 -0.154330 -0.155825 -0.069309 -0.067069 0.336351 0.428998 0.038884 0.030351 -0.016107 -0.013928 -0.118826 -0.114003 -0.119339 -0.001123 -0.138447 -0.130822 -0.054036 -0.059674 -0.018980 0.00000 -9.64165378e-02 1.08703140e-01 1.48170569e-02 2.70056897e+02 1.92985727e+01 2.04392026e+02 -6.63834439e-01 3.44884657e+00 2.05244150e+02 -13.5110 -3.6782 0.0005 0.0005 0.0008 5.3334 8.9400 17.8766 33.2298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6206 15.6783 33.1663 55.3036 65.4517 105.9489 115.2780 142.0757 171.6385 180.6892 206.7629 213.2475 225.3186 230.8304 236.7285 249.0379 295.4614 298.7318 302.9440 313.7890 332.6375 366.4527 376.9537 385.7530 401.6341 404.1592 422.1110 444.7037 445.0121 464.3617 471.3548 497.6806 503.3424 526.5481 576.6434 618.1618 626.2697 672.4165 704.8299 737.9596 761.2774 780.1251 792.1787 806.3635 831.5261 850.7977 854.8492 859.5716 892.2449 905.9003 915.3938 917.5089 922.1349 927.7562 928.7699 934.0446 951.6576 957.7449 966.4657 974.3340 990.9489 992.4334 1001.5639 1016.4289 1020.8263 1031.8905 1032.3901 1062.4561 1070.0817 1071.1953 1083.1775 1092.1629 1115.1719 1119.2472 1144.7299 1146.7681 1149.2906 1153.5912 1172.5486 1180.3938 1190.5513 1202.5355 1213.9299 1227.6121 1238.3620 1253.6759 1257.3624 1261.8630 1269.4716 1275.9090 1294.0777 1301.8426 1315.1657 1316.4469 1328.0430 1333.1060 1340.1998 1342.8728 1344.5113 1349.3084 1354.5166 1369.8705 1371.4440 1372.5951 1372.9471 1374.7175 1399.1385 1432.3492 1446.2090 1450.1011 1457.1906 1458.5002 1459.8780 1461.9445 1465.2675 1466.8607 1468.7392 1473.9438 1479.0475 1479.7695 1483.3462 1487.0239 1488.8680 1496.2310 1583.7778 1608.2660 2855.2192 2865.6582 2910.5760 2964.1273 2967.0500 2967.3623 2975.3374 2978.2845 2979.0361 2980.3565 2986.0655 2986.4963 2991.7344 3030.0412 3035.8189 3037.4910 3042.8506 3045.2498 3048.0023 3050.2334 3056.2030 3060.5149 3060.8402 3064.4773 3065.5241 3065.6709 3070.9391 3076.4178 3118.1245 3126.2855 3144.8341 3151.4597 3163.1553 3.1329 2.4351 3.8605 3.9416 3.2247 3.4961 3.2472 2.0422 2.5579 1.3742 2.4179 3.6968 1.8656 1.2460 2.5601 1.2977 2.0472 2.3530 3.2310 2.2388 2.1895 2.5603 2.1144 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