Gaussian 09 GINC-KIMIK2076 CBGUSER 000200340 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30074.inp" -scrdir="/scratch/" chk=000200340.chk nprocshared=4 mem=3GB #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 000200340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 9 15 15 4 10 11 5 6 20 7 21 22 8 23 24 9 25 26 9 27 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 16 17 40 41 18 42 43 19 44 45 46 47 48 1.4762 1.3747 1.2087 1.511 1.5039 1.5034 1.5488 1.5479 1.1203 1.5304 1.1089 1.1076 1.5305 1.1073 1.1091 1.5304 1.1087 1.1065 1.5304 1.1087 1.1073 1.1108 1.5379 1.1113 1.1129 1.5381 1.1127 1.1112 1.5333 1.1045 1.1089 1.5332 1.1089 1.1045 1.1054 1.1061 1.5032 1.5326 1.1119 1.1115 1.5339 1.108 1.1104 1.5266 1.1078 1.1079 1.0962 1.0965 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 10 3 3 3 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 1 1 1 7 7 8 3 3 3 12 12 30 3 3 3 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 1 1 2 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 19 19 44 18 18 18 46 46 47 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 10 11 11 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 7 8 29 8 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 2 16 16 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 118.563 111.2657 111.6541 109.221 109.1548 109.7616 111.444 108.5726 108.9642 108.8919 111.1929 109.26 110.5838 110.5363 109.5771 105.5439 111.1131 110.6948 109.3859 109.5297 110.41 105.5661 110.2734 110.8204 110.554 109.552 110.0616 105.4762 110.4034 110.276 110.715 109.6703 109.7766 105.9023 102.7875 107.8178 107.8441 112.9851 112.7677 111.9736 109.8549 112.5081 108.4044 109.9592 109.0791 106.9313 109.8448 108.4511 112.5199 108.9824 109.9735 106.9625 111.0607 109.7008 109.2167 110.6212 109.5602 106.5688 111.1277 109.193 109.6737 109.5595 110.6154 106.5553 109.6339 110.2471 110.2421 110.2422 110.2416 106.1875 121.8182 108.506 129.6723 110.9333 108.4381 110.3004 110.691 110.9512 105.3581 111.3002 109.922 109.6747 110.1025 110.2515 105.4265 111.3867 110.0244 109.9911 109.718 109.666 105.9074 111.7141 111.6575 111.1901 107.2857 107.3872 107.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 2 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 1 1 1 1 1 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 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 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 15 15 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 8 29 2 16 5 6 20 5 6 20 12 30 31 12 30 31 13 32 33 13 32 33 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 1 8 29 1 8 29 1 8 29 1 7 29 1 7 29 1 7 29 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 48 157.5514 -82.8747 38.2137 -0.318 179.063 60.8292 179.7149 -59.5715 -176.8534 -57.9677 62.7459 -174.6455 62.5017 -55.5399 61.6417 -61.2112 -179.2527 174.9565 55.9461 -62.1714 -61.5605 179.4291 61.3117 178.6437 56.3655 -59.3844 59.0201 -63.2581 -179.0081 -59.4459 178.2759 62.5259 -178.161 59.9055 -56.0089 -58.9174 179.1491 63.2347 59.5943 -62.3392 -178.2536 -56.6799 64.7971 -178.6212 64.8564 -173.6667 -57.085 -179.2346 -57.7577 58.8241 56.6158 177.9668 -65.1615 179.2249 -59.4241 57.4476 -64.9398 56.4112 173.2829 170.1962 54.2769 -73.953 47.9687 -67.9506 163.8195 -67.5719 176.5088 48.2789 -167.1796 -54.2955 74.3461 71.1106 -176.0054 -47.3637 -44.8496 68.0345 -163.3239 -58.6761 178.7255 62.2651 65.6677 -56.9308 -173.3911 -177.3669 60.0346 -56.4257 58.5741 -62.3932 -178.8084 177.2577 56.2904 -60.1248 -65.7874 173.2453 56.8301 54.5531 176.0957 -66.9856 176.6176 -61.8398 55.0789 -66.1856 55.357 172.2756 -54.5191 -176.0647 67.0199 66.2325 -55.3131 -172.2284 -176.5911 61.8633 -55.0521 147.2743 -90.97 23.9278 -33.4091 88.3466 -156.7556 175.4525 -62.2925 53.1791 55.0246 177.2796 -67.2489 -61.576 60.679 176.1506 179.5159 57.6195 -58.6765 57.3653 -64.5311 179.1729 -58.5446 179.559 63.263 -60.4084 59.7412 179.6339 61.6654 -178.185 -58.2924 177.5957 -62.2547 57.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 11899 LenP2D= 37058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.40D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00178 0.00237 0.00297 0.00390 0.00488 0.00510 0.00538 0.00564 0.00644 0.00752 0.01109 0.01526 0.01878 0.01981 0.02075 0.02124 0.02913 0.03256 0.03532 0.03568 0.03726 0.03937 0.03996 0.04043 0.04255 0.04280 0.04429 0.04651 0.04766 0.04793 0.04838 0.04848 0.04886 0.04911 0.04976 0.05117 0.05404 0.05495 0.05502 0.05536 0.05576 0.05769 0.05817 0.05975 0.06107 0.06443 0.06720 0.07749 0.07793 0.07832 0.07925 0.07978 0.08073 0.08125 0.08278 0.08342 0.08374 0.08509 0.08791 0.08798 0.09042 0.09218 0.09530 0.09686 0.11922 0.12067 0.12195 0.12214 0.12876 0.13167 0.13436 0.14799 0.15846 0.15988 0.15995 0.16048 0.16132 0.16705 0.17780 0.20677 0.20787 0.21743 0.21854 0.22430 0.23195 0.23972 0.25393 0.26248 0.27007 0.27327 0.27787 0.27913 0.28286 0.28638 0.28885 0.28930 0.29083 0.29137 0.29448 0.29712 0.30407 0.30996 0.31594 0.31808 0.31915 0.32130 0.32385 0.32417 0.32483 0.32492 0.32553 0.32653 0.32682 0.32698 0.32710 0.32721 0.32723 0.32763 0.32785 0.32818 0.32837 0.32861 0.32869 0.32962 0.33015 0.33096 0.33187 0.33203 0.33367 0.34054 0.34104 0.34205 0.34779 0.35837 0.38397 0.51011 0.92426 RFO step: Lambda=-9.97131496D-09. 1 2 0.00113923 0.00000082 0.00000031 0.00000001 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 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 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2.91826 2.08244 2.12401 2.91803 2.09266 2.09222 2.91776 2.09283 2.09279 2.09100 2.09770 2.87402 2.91346 2.09714 2.08995 2.91903 2.09326 2.09084 2.91752 2.09645 2.09688 2.09055 2.09046 2.08899 2.04287 1.94219 2.01741 1.91726 1.91517 1.97809 1.91923 1.89798 1.88548 1.86517 1.96157 1.87678 1.93497 1.92698 1.89949 1.86151 1.94804 1.93672 1.90172 1.88431 1.91961 1.87194 1.91963 1.92467 1.92709 1.89976 1.92043 1.87154 1.93753 1.91785 1.91554 1.91791 1.89338 1.88060 1.86097 1.91752 1.87793 1.94594 1.94349 1.91598 1.95184 1.92722 1.90497 1.90135 1.90900 1.86749 1.93819 1.90676 1.94379 1.89511 1.90173 1.87663 1.92902 1.90812 1.89852 1.93384 1.91328 1.88009 1.94469 1.89251 1.90379 1.90931 1.93325 1.87867 1.91108 1.93415 1.90865 1.93138 1.91029 1.86769 2.15263 1.92620 2.20433 1.97661 1.87432 1.89443 1.92082 1.94701 1.84456 1.95965 1.91053 1.90678 1.91390 1.91958 1.85018 1.96458 1.91137 1.90813 1.91098 1.91062 1.85493 1.93678 1.93661 1.94589 1.87755 1.88196 1.88233 2.71988 -1.45212 0.63311 -0.02890 3.10511 1.29794 -2.85988 -0.77367 -2.78270 -0.65733 1.42889 -2.98165 1.18125 -0.86699 1.04479 -1.07550 -3.12373 3.03645 0.94660 -1.12384 -1.03157 -3.12142 1.09132 -3.12232 1.03661 -0.99214 0.98826 -1.13600 3.11843 -1.03000 3.12892 1.10017 -3.10792 1.07268 -0.98459 -0.97297 -3.07555 1.15036 1.05838 -1.04420 -3.10147 -0.99779 1.09757 -3.12048 1.09762 -3.09021 -1.02507 3.13521 -1.05262 1.01252 0.98584 3.11105 -1.10712 3.11884 -1.03913 1.02588 -1.12712 0.99810 3.06311 3.07194 0.97901 -1.16749 0.96155 -1.13138 3.00530 -1.08459 3.10567 0.95916 -3.04130 -0.98208 1.18006 1.11670 -3.10726 -0.94513 -0.93520 1.12402 -2.99702 -1.00511 -3.13821 1.09626 1.13005 -1.00306 -3.05178 -3.11743 1.03265 -1.01607 0.99774 -1.10451 3.13746 3.09452 0.99227 -1.04895 -1.14956 3.03137 0.99015 0.93329 3.06865 -1.15974 3.05123 -1.09659 0.95820 -1.15922 0.97614 3.03093 -0.93747 -3.07449 1.15455 1.15487 -0.98214 -3.03629 -3.06018 1.08600 -0.96815 2.87740 -1.28147 0.70508 -0.27205 1.85226 -2.44437 3.07396 -1.07937 0.93950 0.97591 3.10577 -1.15854 -1.06576 1.06410 3.08297 3.13656 1.00648 -1.01931 1.00861 -1.12146 3.13593 -1.01945 3.13367 1.10787 -1.04497 1.04148 3.14002 1.08532 -3.11142 -1.01287 3.11231 -1.08442 1.01412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005305 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.740612e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 9 15 15 4 10 11 5 6 20 7 21 22 8 23 24 9 25 26 9 27 28 29 12 30 31 13 32 33 14 34 35 14 36 37 38 39 16 17 40 41 18 42 43 19 44 45 46 47 48 1.5028 1.3987 1.2537 1.5006 1.4898 1.4878 1.5553 1.5502 1.125 1.5469 1.108 1.1047 1.5487 1.1047 1.1092 1.5315 1.1079 1.1055 1.5372 1.1048 1.1084 1.1075 1.5415 1.1241 1.1033 1.5443 1.102 1.124 1.5441 1.1074 1.1072 1.544 1.1075 1.1075 1.1065 1.1101 1.5209 1.5418 1.1097 1.106 1.5447 1.1077 1.1064 1.5439 1.1094 1.1096 1.1063 1.1062 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 10 3 3 3 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 1 1 1 7 7 8 3 3 3 12 12 30 3 3 3 13 13 32 10 10 10 14 14 34 11 11 11 14 14 36 12 12 12 13 13 38 1 1 2 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 19 19 44 18 18 18 46 46 47 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 10 11 11 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 7 8 29 8 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 2 16 16 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 117.0517 111.281 115.579 109.8507 109.7335 113.3293 109.9631 108.7486 108.0308 106.8686 112.3926 107.5338 110.8652 110.4068 108.828 106.6579 111.6197 110.9647 108.9594 107.9605 109.9854 107.2538 109.9899 110.2747 110.413 108.8482 110.0318 107.2307 111.0096 109.8835 109.753 109.8891 108.4846 107.7503 106.6264 109.869 107.5976 111.4925 111.3528 109.7763 111.8339 110.424 109.1476 108.9392 109.372 106.9996 111.0546 109.2472 111.3713 108.5802 108.9611 107.5219 110.5277 109.3254 108.7762 110.8023 109.6216 107.72 111.4213 108.4339 109.0789 109.3951 110.7682 107.639 109.4947 110.8183 109.3585 110.6625 109.4511 107.0098 123.3373 110.3657 126.2954 113.2492 107.3929 108.5449 110.0545 111.5531 105.687 112.2811 109.4633 109.2515 109.6601 109.9821 106.0064 112.5633 109.5144 109.3288 109.4909 109.4687 106.2784 110.9722 110.9582 111.4906 107.5765 107.8276 107.8491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 2 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 1 1 1 1 1 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 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 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 15 15 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 8 29 2 16 5 6 20 5 6 20 12 30 31 12 30 31 13 32 33 13 32 33 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 1 8 29 1 8 29 1 8 29 1 7 29 1 7 29 1 7 29 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 155.8384 -83.1988 36.2764 -1.6618 177.9144 74.3186 -163.9069 -44.3774 -159.4918 -37.7173 81.8122 -170.8577 67.656 -49.7015 59.8527 -61.6336 -178.9911 173.9874 54.2483 -64.3766 -59.0991 -178.8382 62.5368 -178.9164 59.3703 -56.8708 56.608 -65.1053 178.6536 -59.0343 179.2523 63.0112 -178.0615 61.47 -56.4009 -55.7379 -176.2065 65.9226 60.653 -59.8156 -177.6865 -57.1621 62.8948 -178.7835 62.9001 -177.0431 -58.7213 179.6434 -60.2997 58.022 56.484 178.2487 -63.435 178.6962 -59.5391 58.7772 -64.5813 57.1833 175.4997 176.0158 56.0959 -66.8859 55.098 -64.8219 172.1963 -62.1357 177.9444 54.9626 -174.26 -56.2729 67.605 63.9786 -178.0343 -54.1564 -53.5885 64.3987 -171.7234 -57.5856 -179.8061 62.8138 64.7536 -57.4669 -174.847 -178.6118 59.1677 -58.2124 57.1666 -63.2832 179.7641 177.3026 56.8527 -60.1 -65.8678 173.6824 56.7297 53.4748 175.8236 -66.4459 174.8248 -62.8264 54.9041 -66.4177 55.9311 173.6616 -53.7145 -176.1563 66.1494 66.1687 -56.2731 -173.9674 -175.3362 62.222 -55.4722 164.7902 -73.4959 40.3288 -15.649 106.0649 -140.1105 176.1604 -61.8053 53.8657 55.9504 177.9847 -66.3444 -61.0285 61.0058 176.6768 179.7146 57.6694 -58.4001 57.7924 -64.2529 179.6776 -58.4059 179.5488 63.4793 -59.8966 59.6501 179.8856 62.162 -178.2914 -58.0558 178.2976 -62.1558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258977 0.000000 5.664639 6.781381 0.000000 4.201590 5.498165 1.511038 0.000000 3.729069 5.186924 2.493517 1.548753 0.000000 3.780561 4.515669 2.502207 1.547945 2.514345 0.000000 2.349767 4.131016 3.859310 2.540553 1.530387 2.961050 0.000000 2.429745 3.231105 3.864211 2.538764 2.958161 1.530497 2.552162 0.000000 1.476164 2.731121 4.333661 2.955686 2.511469 2.513491 1.530446 1.530383 0.000000 6.469847 7.874994 1.503938 2.488676 2.946768 3.850414 4.363061 5.026576 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6.200481 5.980499 4.788205 4.485380 3.802410 9.015915 8.853914 10.439625 10.297039 11.074587 1.520870 0.000000 3.762408 2.918397 9.356176 7.962259 7.456578 7.121589 6.109893 5.681864 5.019465 10.335688 10.017698 11.708094 11.421021 12.300816 2.557575 1.541755 0.000000 4.953807 4.436435 10.677958 9.239685 8.733204 8.459111 7.304348 6.962713 6.337939 11.578607 11.351683 12.998673 12.792507 13.619279 3.927078 2.562988 1.544670 0.000000 6.290342 5.356986 11.923007 10.525290 10.004209 9.654241 8.625181 8.204707 7.586367 12.895987 12.552386 14.275233 13.957792 14.862786 5.125659 3.942478 2.568994 1.543894 0.000000 4.431838 5.938685 2.161070 1.125013 2.183519 2.163554 2.798169 2.775181 3.341504 2.613316 2.983438 4.118708 4.366239 4.675090 5.608184 6.716880 8.102330 9.258759 10.627155 0.000000 4.177952 5.111499 2.707471 2.164464 1.107997 2.768551 2.194527 3.345698 2.797176 3.503395 3.963886 4.514231 4.891332 5.409761 5.111338 6.461078 7.560408 8.929723 10.090679 3.086498 0.000000 4.599839 6.167876 2.737875 2.205235 1.104664 3.498268 2.171699 3.965326 3.473416 2.765028 4.207529 3.981528 5.122139 5.169151 5.829184 6.958499 8.257491 9.463005 10.768783 2.546305 1.774727 0.000000 4.642335 5.161802 2.838168 2.202029 3.499247 1.104684 3.976694 2.161884 3.483424 4.102398 2.628706 5.213004 4.107552 5.145240 5.301268 6.588748 7.704176 8.993516 10.175516 2.503603 3.790160 4.366224 0.000000 4.230067 4.421463 2.770121 2.179617 2.796296 1.109175 3.393233 2.191525 2.829566 4.209890 3.053531 5.198555 4.279435 5.389636 4.781331 6.250036 7.226265 8.658513 9.738100 3.085563 2.580188 3.806845 1.782540 0.000000 2.612482 4.735044 4.217262 2.855399 2.192761 3.390378 1.107894 2.807938 2.160869 4.571605 5.359298 6.053649 6.687966 6.971332 4.004068 4.847693 6.300609 7.335812 8.754454 2.616955 3.111807 2.515644 4.207504 4.073345 0.000000 2.689050 4.390663 4.687645 3.535003 2.192749 3.979187 1.105522 3.494492 2.174332 5.144508 5.976564 6.426773 7.133397 7.483265 3.839678 4.794676 6.023426 7.176461 8.450588 3.812165 2.532145 2.501785 5.021356 4.213391 1.781917 0.000000 2.768283 2.806803 4.725717 3.518145 3.951042 2.186945 3.491514 1.104794 2.176921 5.951996 4.979550 7.230490 6.424339 7.447905 2.987912 4.259956 5.254232 6.566003 7.697566 3.784681 4.158749 5.005012 2.491422 2.509627 3.811394 4.328760 0.000000 2.663812 3.943977 4.236597 2.835978 3.362728 2.187991 2.800431 1.108447 2.161481 5.123500 4.696768 6.572834 6.232541 6.942183 3.541288 4.539745 5.874225 6.986256 8.328956 2.584672 4.029240 4.201117 2.486238 3.105470 2.616025 3.806922 1.787713 0.000000 2.119287 2.448817 4.621025 3.448920 2.840653 2.848647 2.192542 2.177474 1.107469 5.702345 5.457031 6.910365 6.703127 7.544523 2.581776 4.046394 4.998996 6.440196 7.532901 4.067865 2.665354 3.830400 3.834053 2.686841 3.092335 2.502933 2.476116 3.079314 0.000000 6.828625 8.295294 2.156833 2.798891 3.660332 4.109220 4.813164 5.162885 5.653155 1.124133 2.714096 2.182793 3.318034 2.811010 8.032468 9.160456 10.546944 11.709197 13.081768 2.485660 4.296756 3.355679 4.164612 4.703122 4.667921 5.588304 6.100328 5.033628 6.196029 0.000000 6.315137 7.810075 2.124856 2.626514 2.672029 4.149017 3.982580 5.093723 5.098376 1.103318 3.393549 2.172939 3.915126 3.490150 7.545383 8.705898 10.044708 11.250370 12.583919 2.747465 3.155865 1.997632 4.636726 4.510649 4.073241 4.483218 6.110131 5.191184 5.482376 1.790590 0.000000 6.353129 6.745426 2.123398 2.741108 4.025484 2.499135 5.112714 4.008832 4.969815 3.393549 1.101981 3.923776 2.164162 3.493517 7.039616 8.436561 9.491166 10.865743 11.988143 3.363082 3.990410 4.635657 2.107328 2.414701 5.513178 6.024394 4.373645 4.468698 5.043306 3.722801 4.227082 0.000000 6.836710 7.706166 2.166945 2.860198 4.336430 3.206289 5.406472 4.542528 5.574628 2.735322 1.123982 3.358893 2.185423 2.839763 7.740270 8.993491 10.221710 11.474096 12.727787 2.892222 4.696434 4.661270 2.662346 3.665312 5.469870 6.390370 5.118234 4.583256 5.962867 2.528117 3.733959 1.795414 0.000000 8.725655 10.056819 3.457762 4.634513 5.046167 5.965922 6.446910 7.191921 7.436611 2.175361 3.926877 1.107386 3.493848 2.196646 9.906781 11.119625 12.440392 13.677147 14.996620 4.728939 5.288605 4.451451 6.128649 6.198422 6.526130 6.952023 8.106557 7.280870 7.733165 2.488577 2.496211 4.966379 4.166218 0.000000 8.120409 9.133507 2.774602 4.098674 4.352387 5.246459 5.883527 6.571992 6.711740 2.168072 3.348330 1.107158 2.811099 2.181372 9.164422 10.497454 11.690099 13.031727 14.248111 4.614232 4.233147 3.959016 5.551325 5.175497 6.261618 6.324157 7.393602 6.928212 6.768448 3.093411 2.481424 4.156711 4.048662 1.788417 0.000000 8.126393 8.577748 2.760418 4.130468 4.951163 4.531810 6.395102 6.069464 6.639730 3.324941 2.166304 2.805728 1.107478 2.178571 8.898042 10.346651 11.386532 12.814141 13.912683 4.844206 4.648094 5.149980 4.472121 4.199152 6.902225 7.070747 6.565211 6.588223 6.543721 4.011580 4.152828 2.457125 3.091938 3.832331 2.641348 0.000000 8.743600 9.222791 3.447749 4.690207 5.893609 4.916317 7.213411 6.432517 7.337790 3.906818 2.174686 3.494002 1.107454 2.196147 9.506539 10.892900 11.975568 13.342536 14.476353 5.104183 5.840886 6.146565 4.452829 4.838789 7.524847 8.057968 6.840032 6.751106 7.414951 4.125127 4.956862 2.488445 2.482801 4.354433 3.835493 1.787807 0.000000 9.753707 10.612816 3.961476 5.437551 6.249016 6.283714 7.740293 7.766872 8.329211 3.503134 3.514394 2.196188 2.194091 1.106508 10.731150 12.085870 13.280221 14.625599 15.842131 5.762460 6.228991 6.048527 6.141187 6.272684 7.993243 8.393028 8.437956 8.015804 8.449248 3.832544 4.340645 4.334172 3.854612 2.568173 2.506236 2.502480 2.561346 0.000000 8.981194 10.041928 3.404885 4.672129 5.741682 5.549089 7.083875 6.927424 7.662745 2.826274 2.843271 2.180127 2.181208 1.110051 10.024323 11.280467 12.563951 13.819644 15.111029 4.686441 6.015934 5.579976 5.254083 5.836880 7.123813 7.876359 7.638392 6.958837 7.996329 2.641165 3.823311 3.838143 2.675453 2.497315 3.093797 3.092971 2.501681 1.781910 0.000000 2.743114 3.076923 8.245904 6.771691 6.498185 6.030346 5.108299 4.483818 4.125312 9.103378 8.865012 10.571814 10.361491 11.126363 2.133921 1.109748 2.186772 2.784072 4.231275 6.651140 6.895630 7.255855 6.486705 6.451059 4.971156 5.297761 4.218620 4.305539 4.576039 9.116384 8.865980 8.464514 8.867886 11.231568 10.741454 10.522464 10.893883 12.172815 11.226576 0.000000 2.507848 3.253196 8.269191 6.811594 6.142254 6.347500 4.635912 4.894544 3.979048 9.006062 9.140951 10.444268 10.566777 11.213690 2.146183 1.105954 2.202937 2.845421 4.278409 6.785523 6.466539 6.756266 7.048076 6.670284 4.600598 4.455119 4.899524 4.869620 4.307460 9.149439 8.572107 8.839522 9.285611 11.040280 10.493299 10.618778 11.244922 12.224837 11.420197 1.765891 0.000000 4.000397 2.992048 9.457234 8.121016 7.449066 7.343554 6.145940 6.004093 5.130360 10.438196 10.199847 11.750134 11.534413 12.410542 2.823187 2.177639 1.107705 2.182737 2.798978 8.379002 7.421376 8.220215 8.033845 7.316492 6.483775 5.896556 5.636018 6.346534 4.915184 10.757781 10.086095 9.671787 10.515902 12.488712 11.630164 11.399451 12.140621 13.347473 12.763395 3.099056 2.544893 0.000000 4.105438 2.714977 9.365468 8.021039 7.681444 6.998294 6.455433 5.608118 5.181095 10.457133 9.878686 11.794113 11.268700 12.258545 2.758050 2.173956 1.106431 2.185924 2.808310 8.213029 7.726768 8.576919 7.474613 7.035872 6.708794 6.506905 4.983494 5.871944 5.077576 10.669907 10.275822 9.251488 10.079937 12.592637 11.781532 11.227755 11.737315 13.224386 12.521509 2.556341 3.105439 1.768362 0.000000 5.034601 4.937147 10.827022 9.372342 8.734162 8.759919 7.243059 7.265012 6.480760 11.614095 11.618927 13.048512 13.055633 13.778071 4.230291 2.789649 2.182111 1.109389 2.181126 9.344455 8.979155 9.357943 9.370125 9.007337 7.207356 6.993000 7.026659 7.231552 6.646433 11.740350 11.190535 11.222865 11.743008 13.658340 13.076983 13.082321 13.675298 14.787877 13.976729 3.091258 2.619182 2.543325 3.099781 0.000000 5.126092 4.775578 10.754084 9.293293 8.941407 8.478064 7.516329 6.947010 6.527786 11.639605 11.343990 13.096292 12.827303 13.648471 4.191685 2.792621 2.179888 1.109628 2.181018 9.204303 9.240301 9.682049 8.900127 8.785273 7.420538 7.524089 6.518486 6.825700 6.772620 11.668779 11.371098 10.867458 11.360539 13.762393 13.219587 12.938345 13.323624 14.683854 13.763663 2.553485 3.175852 3.096522 2.539601 1.775425 0.000000 6.473460 5.442770 12.045196 10.687436 10.038974 9.862490 8.688921 8.472866 7.701361 13.019031 12.742099 14.351554 14.095422 14.996971 5.304044 4.265784 2.835039 2.197740 1.106272 10.878784 10.029121 10.778695 10.470496 9.850522 8.922312 8.397037 8.006032 8.707211 7.521203 13.291750 12.656219 12.176611 13.007771 15.077177 14.241478 13.968818 14.658321 15.942360 15.319504 4.796539 4.492017 2.612178 3.169458 2.547143 3.107506 0.000000 6.544715 5.295364 11.978771 10.617249 10.220230 9.611100 8.918687 8.199779 7.740655 13.041357 12.489987 14.394692 13.882507 14.876790 5.272618 4.267224 2.832869 2.197523 1.106220 10.757410 10.264334 11.062228 10.049212 9.646255 9.095764 8.846072 7.560937 8.370772 7.633044 13.227657 12.816457 11.847512 12.661102 15.171453 14.372707 13.832816 14.328456 15.844845 15.123737 4.466532 4.839113 3.155665 2.620472 3.107330 2.546654 1.785124 0.000000 7.146133 6.390875 12.847984 11.422977 10.902948 10.589594 9.480221 9.107413 8.504530 13.773447 13.487849 15.182191 14.917604 15.787817 6.061853 4.760600 3.533661 2.203662 1.105452 11.456154 11.046129 11.628513 11.088485 10.731777 9.524691 9.291666 8.626638 9.143668 8.522953 13.911049 13.440236 12.951435 13.614951 15.870493 15.188022 14.908829 15.436325 16.784875 15.997232 4.911361 4.972611 3.817296 3.824700 2.528107 2.528033 1.787364 1.787567 0.000000 1.6293968 0.0953064 0.0923489 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= 227 228 229 229 229 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 11798 LenP2D= 36716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.40D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 227 228 228 229 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -830.705849560373 -830.877330743046 -0.171481182673 -831.061427068946 -0.184096325900 -829.906678335507 1.154748733439 -831.046781093375 -1.140102757868 -831.184136571691 -0.137355478316 -831.184918292725 -0.000781721034 -831.185197841188 -0.000279548463 -831.185228781202 -0.000030940014 -831.184909656508 0.000319124694 -831.184911463186 -0.000001806677 -831.184910786303 0.000000676882 -831.184911968179 -0.000001181876 -831.184912046123 -0.000000077944 -831.184912047680 -0.000000001558 -831.184912047767 -0.000000000086 -831.184912047769 -0.000000000002 -831.184912048 17 8.273635609836e+02 -4.858777168411e+03 1.738283926244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15144789e-01 2.56065555e-01 -8.48362361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.000800000 0.011671655 -0.014073932 0.005441084 -0.033782765 0.061696460 0.001307599 -0.002213127 -0.015807509 -0.008055976 0.001883129 0.015888649 -0.004631922 0.004717533 -0.002578343 -0.004588834 -0.004976328 -0.001183757 -0.001012229 0.004684306 0.001901188 0.002825957 -0.007615926 0.004951247 0.003028126 0.003431483 -0.006852538 0.003324190 0.004088560 0.014307137 0.003783856 -0.000074781 0.014678459 -0.001285516 0.005579210 0.000417741 -0.000812583 -0.005269273 0.001871756 -0.006450456 0.000077277 0.001884841 -0.001728965 0.024791125 -0.051616586 0.007092008 0.001556068 -0.003890299 0.002431601 -0.004215515 0.000584918 -0.000005736 0.000387893 -0.000620870 0.006129479 0.000208136 -0.001549595 -0.000423483 -0.000237737 -0.001404663 -0.000780655 -0.003052741 -0.000039863 0.004327215 -0.001455748 -0.000781921 0.004161595 0.001258249 -0.001324368 -0.000930810 0.002833940 -0.000776804 -0.000473435 -0.003458908 0.001080113 0.000638245 -0.000883896 0.001530255 -0.000723356 0.001995188 0.000213900 -0.000688987 0.003816624 -0.001127144 -0.004134193 -0.001302334 -0.001810693 0.000268471 -0.003208796 -0.005609733 -0.005389166 -0.005466023 -0.001030786 -0.005545266 0.004747390 -0.002258606 -0.000022362 0.001530350 -0.006282045 -0.000728006 0.001638399 -0.001956950 0.001548928 -0.001152334 -0.000993459 0.001447748 0.000947227 -0.001235865 -0.000609279 -0.002142412 -0.001406592 -0.001216619 0.000023680 0.000626595 0.001207333 -0.000289548 -0.002602444 0.000964532 -0.000158178 0.002629379 -0.001826347 -0.003369286 0.004379209 0.000097011 0.001043667 -0.001128590 -0.000192031 0.000874953 -0.002190978 -0.000657241 0.001059672 -0.000199635 -0.000955577 -0.001245809 0.000189974 -0.000960502 0.005609692 0.003289319 -0.000247738 -0.005192247 0.003651297 0.005852292 0.000308307 -0.003437869 0.061696460 0.008620600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.195873127791 -831.195921845449 -0.000048717658 -831.196077473253 -0.000155627803 -831.196078439325 -0.000000966073 -831.196078471694 -0.000000032368 -831.196079406619 -0.000000934926 -831.196079603980 -0.000000197360 -831.196079605436 -0.000000001457 -831.196079605563 -0.000000000127 -831.196079605591 -0.000000000028 -831.196079606 10 8.268452728933e+02 -4.829084380061e+03 1.723721934517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794327 -18.752331 -13.980746 -10.020074 -9.951152 -9.923721 -9.909629 -9.909401 -9.907174 -9.894565 -9.894492 -9.894477 -9.890813 -9.890255 -9.889905 -9.886448 -9.885710 -9.885453 -9.879323 -0.996064 -0.920183 -0.833292 -0.755327 -0.725879 -0.711515 -0.678909 -0.676785 -0.668005 -0.653922 -0.595014 -0.571103 -0.565324 -0.540749 -0.535070 -0.516679 -0.499256 -0.491598 -0.484060 -0.446713 -0.436867 -0.427385 -0.419638 -0.401187 -0.400303 -0.396711 -0.388374 -0.386184 -0.376021 -0.373441 -0.367227 -0.364819 -0.357282 -0.348580 -0.340280 -0.336695 -0.333635 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0.28212 0.51192 0.28511 0.51399 0.29524 0.51569 0.27034 0.51314 0.29828 0.50596 0.25881 0.50787 0.25042 0.51247 0.28426 0.51135 0.27127 0.51421 0.29279 0.51392 0.29464 0.51063 0.27784 0.51061 0.27653 0.51138 0.27298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C 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 -0.285271 -0.244520 -0.124276 0.084885 -0.459226 -0.493811 -0.464793 -0.463248 0.045247 -0.354962 -0.368404 -0.402892 -0.400978 -0.401494 0.244832 -0.522870 -0.344064 -0.341585 -0.692734 0.164628 0.216049 0.202717 0.220746 0.214028 0.208926 0.212355 0.236445 0.203245 0.234188 0.168749 0.202810 0.228805 0.162712 0.189635 0.205779 0.202969 0.190762 0.213978 0.188579 0.235233 0.241710 0.203273 0.217375 0.193003 0.191437 0.211532 0.212857 0.215641 0.00000 -3.64123237e-01 1.84666951e-01 -7.98283211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9255 0.4694 -2.0290 2.2790 -110.8302 -116.3156 -121.1834 3.4519 -3.5779 2.6011 5.2795 -0.2059 -5.0737 3.4519 -3.5779 2.6011 22.7170 46.5416 29.7287 -5.2631 21.0303 -19.6268 -6.6874 17.2349 9.1101 13.1417 -14242.7934 -771.1234 -404.1970 115.6436 3.1350 77.4321 63.5840 91.9637 76.5944 -2538.4859 -2528.2027 -200.2929 46.2731 31.1853 33.3149 0 -831.1960796 7.835E-9 5.775E-6 3.9252098,-0.1530565,-3.7721533,2.5664184,-2.6600796,1.9338385 C01 [X(C16H29N1O2)] -0.3641232 0.184667 -0.7982832 @ -0.000000558 0.000002275 -0.000020996 -0.000003848 0.000002720 -0.000005925 0.000017662 0.000002249 0.000002536 -0.000017372 -0.000002740 -0.000003937 0.000005445 0.000003561 -0.000002923 0.000011837 -0.000005991 0.000001297 -0.000003058 -0.000004875 -0.000003329 -0.000009311 0.000004668 0.000006294 -0.000010220 0.000000864 0.000008610 -0.000005439 0.000003587 -0.000005753 0.000001284 -0.000012014 -0.000000558 0.000003901 -0.000000035 -0.000002911 0.000001212 0.000012357 -0.000003750 -0.000000576 -0.000004177 -0.000002236 0.000008980 -0.000003007 0.000025603 0.000005707 0.000008475 0.000008514 -0.000012630 -0.000010540 0.000001977 0.000018264 0.000000777 -0.000003572 -0.000002426 -0.000001530 -0.000007287 0.000000797 -0.000002734 -0.000001082 -0.000001791 -0.000001688 -0.000001273 0.000000873 0.000001868 -0.000003110 0.000000993 -0.000000561 0.000001464 -0.000002607 0.000003884 0.000002838 0.000001243 -0.000003208 -0.000004591 -0.000003502 0.000002533 -0.000004245 0.000000757 -0.000001703 0.000003127 0.000002805 -0.000001980 -0.000000325 0.000002588 0.000002766 -0.000001526 0.000000941 -0.000007540 -0.000002548 0.000001488 -0.000004139 -0.000006676 -0.000002170 0.000001743 0.000005513 0.000001901 0.000003134 0.000004534 0.000000513 -0.000001373 -0.000005158 -0.000001605 0.000001504 -0.000004061 -0.000000626 0.000002107 0.000000937 0.000000201 -0.000002739 0.000002938 0.000000226 -0.000002513 0.000000897 -0.000001453 -0.000001032 -0.000000300 0.000000997 -0.000002512 -0.000006687 -0.000005146 -0.000003659 0.000002230 0.000007246 0.000008046 -0.000000474 -0.000005171 0.000005766 0.000004400 0.000000003 0.000001173 -0.000002773 -0.000005403 -0.000001657 0.000008569 -0.000005070 0.000003729 0.000006059 0.000002869 0.000001155 0.000004567 -0.000000752 0.000003008 0.000005104 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000200340 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29201.inp" -scrdir="/scratch/" chk=000200340-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 000200340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000509 0.000095 0.076832 0.024968 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.003376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.3210765539 248 572 248 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335754 0.000000 5.792581 6.794954 0.000000 4.342940 5.540472 1.500605 0.000000 3.816486 5.190884 2.499357 1.555289 0.000000 3.863989 4.522233 2.549009 1.550215 2.524279 0.000000 2.433364 4.202487 3.887137 2.577793 1.546936 2.978967 0.000000 2.488318 3.317239 3.912593 2.563317 2.953381 1.548659 2.536455 0.000000 1.502839 2.786670 4.381045 2.997704 2.521595 2.543273 1.531534 1.537177 0.000000 6.631966 7.953061 1.489775 2.468602 3.091646 3.847174 4.468321 5.019955 5.333145 0.000000 6.640403 7.360590 1.487796 2.528482 3.839663 2.899200 5.079081 4.402433 5.252202 2.436856 0.000000 8.052092 9.210651 2.510714 3.841021 4.377321 5.056688 5.852275 6.376380 6.688897 1.541459 2.930959 0.000000 8.060185 8.687873 2.499827 3.876544 4.950475 4.350268 6.346498 5.884190 6.622476 2.908779 1.544270 2.521835 0.000000 8.745232 9.684004 2.968744 4.407378 5.319253 5.290129 6.768904 6.744047 7.347680 2.535703 2.551548 1.544146 1.544011 0.000000 1.398735 1.253722 6.799679 5.408685 4.959787 4.620191 3.699072 3.209105 2.475278 7.791712 7.502227 9.157636 8.905583 9.748179 0.000000 2.397947 2.478359 8.130718 6.683926 6.200482 5.980499 4.788205 4.485380 3.802411 9.015916 8.853915 10.439625 10.297039 11.074587 1.520871 0.000000 3.762408 2.918398 9.356177 7.962259 7.456579 7.121590 6.109893 5.681864 5.019465 10.335688 10.017698 11.708095 11.421021 12.300816 2.557576 1.541755 0.000000 4.953806 4.436435 10.677958 9.239685 8.733204 8.459111 7.304347 6.962713 6.337938 11.578607 11.351683 12.998673 12.792506 13.619279 3.927077 2.562987 1.544669 0.000000 6.290341 5.356986 11.923007 10.525290 10.004210 9.654241 8.625181 8.204706 7.586366 12.895987 12.552386 14.275232 13.957791 14.862786 5.125659 3.942478 2.568993 1.543893 0.000000 4.431838 5.938684 2.161071 1.125013 2.183519 2.163553 2.798169 2.775181 3.341504 2.613317 2.983438 4.118708 4.366239 4.675090 5.608183 6.716881 8.102331 9.258758 10.627155 0.000000 4.177953 5.111499 2.707471 2.164464 1.107997 2.768552 2.194527 3.345699 2.797177 3.503395 3.963886 4.514231 4.891331 5.409761 5.111338 6.461079 7.560409 8.929723 10.090680 3.086498 0.000000 4.599839 6.167875 2.737875 2.205235 1.104664 3.498268 2.171699 3.965326 3.473416 2.765029 4.207529 3.981528 5.122139 5.169151 5.829184 6.958499 8.257491 9.463004 10.768783 2.546305 1.774727 0.000000 4.642335 5.161802 2.838167 2.202028 3.499246 1.104683 3.976693 2.161884 3.483424 4.102398 2.628705 5.213003 4.107551 5.145240 5.301268 6.588749 7.704176 8.993516 10.175516 2.503602 3.790159 4.366224 0.000000 4.230067 4.421463 2.770121 2.179618 2.796296 1.109175 3.393233 2.191525 2.829566 4.209890 3.053532 5.198555 4.279435 5.389637 4.781330 6.250036 7.226266 8.658512 9.738099 3.085563 2.580188 3.806845 1.782540 0.000000 2.612482 4.735043 4.217262 2.855399 2.192761 3.390378 1.107894 2.807938 2.160869 4.571605 5.359297 6.053648 6.687966 6.971331 4.004068 4.847694 6.300610 7.335812 8.754454 2.616954 3.111807 2.515644 4.207504 4.073345 0.000000 2.689051 4.390663 4.687645 3.535003 2.192749 3.979187 1.105522 3.494493 2.174333 5.144508 5.976564 6.426773 7.133397 7.483264 3.839678 4.794677 6.023426 7.176461 8.450588 3.812164 2.532145 2.501785 5.021355 4.213391 1.781917 0.000000 2.768284 2.806803 4.725717 3.518145 3.951042 2.186945 3.491514 1.104794 2.176921 5.951996 4.979550 7.230490 6.424338 7.447904 2.987913 4.259956 5.254233 6.566003 7.697566 3.784681 4.158750 5.005012 2.491422 2.509627 3.811394 4.328760 0.000000 2.663812 3.943977 4.236597 2.835978 3.362728 2.187991 2.800431 1.108447 2.161480 5.123500 4.696768 6.572834 6.232541 6.942183 3.541288 4.539746 5.874226 6.986256 8.328956 2.584672 4.029241 4.201117 2.486238 3.105470 2.616025 3.806922 1.787713 0.000000 2.119287 2.448817 4.621025 3.448920 2.840652 2.848647 2.192541 2.177474 1.107469 5.702345 5.457031 6.910365 6.703127 7.544523 2.581776 4.046395 4.998997 6.440196 7.532901 4.067864 2.665353 3.830399 3.834053 2.686840 3.092335 2.502933 2.476116 3.079314 0.000000 6.828625 8.295294 2.156833 2.798891 3.660332 4.109219 4.813164 5.162885 5.653155 1.124133 2.714096 2.182793 3.318034 2.811011 8.032467 9.160456 10.546944 11.709197 13.081768 2.485660 4.296755 3.355679 4.164612 4.703122 4.667921 5.588304 6.100327 5.033627 6.196028 0.000000 6.315138 7.810075 2.124857 2.626514 2.672030 4.149017 3.982580 5.093724 5.098377 1.103317 3.393549 2.172939 3.915126 3.490150 7.545383 8.705899 10.044709 11.250370 12.583919 2.747465 3.155866 1.997633 4.636726 4.510650 4.073242 4.483218 6.110131 5.191184 5.482376 1.790590 0.000000 6.353130 6.745426 2.123397 2.741108 4.025484 2.499135 5.112714 4.008833 4.969816 3.393549 1.101981 3.923776 2.164161 3.493516 7.039616 8.436561 9.491167 10.865743 11.988143 3.363083 3.990410 4.635657 2.107328 2.414701 5.513178 6.024395 4.373646 4.468699 5.043306 3.722801 4.227082 0.000000 6.836711 7.706166 2.166945 2.860199 4.336430 3.206289 5.406473 4.542529 5.574629 2.735322 1.123982 3.358893 2.185423 2.839763 7.740271 8.993492 10.221711 11.474096 12.727787 2.892223 4.696435 4.661271 2.662346 3.665313 5.469870 6.390371 5.118234 4.583256 5.962867 2.528118 3.733959 1.795414 0.000000 8.725655 10.056819 3.457762 4.634512 5.046166 5.965922 6.446910 7.191922 7.436610 2.175361 3.926877 1.107385 3.493848 2.196647 9.906780 11.119625 12.440392 13.677147 14.996619 4.728939 5.288604 4.451451 6.128649 6.198422 6.526130 6.952022 8.106557 7.280870 7.733164 2.488578 2.496210 4.966378 4.166218 0.000000 8.120409 9.133507 2.774602 4.098674 4.352387 5.246459 5.883526 6.571992 6.711740 2.168072 3.348330 1.107158 2.811099 2.181372 9.164421 10.497454 11.690099 13.031726 14.248110 4.614232 4.233146 3.959016 5.551324 5.175497 6.261618 6.324156 7.393601 6.928211 6.768447 3.093411 2.481424 4.156710 4.048662 1.788417 0.000000 8.126394 8.577748 2.760418 4.130468 4.951163 4.531810 6.395103 6.069465 6.639730 3.324941 2.166305 2.805728 1.107479 2.178570 8.898042 10.346652 11.386533 12.814141 13.912683 4.844206 4.648094 5.149980 4.472121 4.199153 6.902225 7.070747 6.565211 6.588223 6.543721 4.011580 4.152828 2.457126 3.091938 3.832330 2.641347 0.000000 8.743601 9.222791 3.447749 4.690206 5.893608 4.916316 7.213410 6.432517 7.337790 3.906817 2.174685 3.494002 1.107454 2.196146 9.506539 10.892900 11.975569 13.342535 14.476353 5.104183 5.840885 6.146564 4.452828 4.838789 7.524846 8.057967 6.840031 6.751106 7.414951 4.125126 4.956862 2.488445 2.482801 4.354433 3.835493 1.787808 0.000000 9.753707 10.612816 3.961476 5.437551 6.249015 6.283714 7.740293 7.766872 8.329211 3.503134 3.514394 2.196189 2.194092 1.106508 10.731150 12.085870 13.280221 14.625599 15.842131 5.762460 6.228990 6.048528 6.141187 6.272684 7.993243 8.393028 8.437956 8.015804 8.449248 3.832544 4.340644 4.334172 3.854612 2.568172 2.506236 2.502480 2.561346 0.000000 8.981194 10.041927 3.404884 4.672129 5.741681 5.549088 7.083874 6.927424 7.662745 2.826274 2.843270 2.180128 2.181208 1.110051 10.024322 11.280467 12.563951 13.819643 15.111028 4.686441 6.015934 5.579976 5.254083 5.836880 7.123812 7.876359 7.638391 6.958836 7.996328 2.641165 3.823310 3.838142 2.675452 2.497315 3.093797 3.092971 2.501681 1.781911 0.000000 2.743114 3.076923 8.245905 6.771691 6.498185 6.030347 5.108299 4.483818 4.125312 9.103378 8.865012 10.571815 10.361491 11.126363 2.133921 1.109747 2.186772 2.784071 4.231275 6.651140 6.895631 7.255855 6.486705 6.451059 4.971156 5.297762 4.218620 4.305540 4.576039 9.116384 8.865981 8.464515 8.867887 11.231568 10.741454 10.522465 10.893883 12.172815 11.226576 0.000000 2.507847 3.253196 8.269191 6.811593 6.142254 6.347500 4.635911 4.894543 3.979048 9.006061 9.140950 10.444267 10.566776 11.213689 2.146183 1.105954 2.202937 2.845421 4.278409 6.785522 6.466539 6.756265 7.048075 6.670284 4.600598 4.455119 4.899524 4.869619 4.307460 9.149438 8.572107 8.839522 9.285611 11.040279 10.493299 10.618778 11.244921 12.224837 11.420197 1.765891 0.000000 4.000397 2.992048 9.457234 8.121016 7.449066 7.343554 6.145940 6.004093 5.130360 10.438196 10.199846 11.750134 11.534412 12.410541 2.823187 2.177639 1.107704 2.182736 2.798978 8.379002 7.421376 8.220215 8.033845 7.316491 6.483774 5.896556 5.636018 6.346534 4.915184 10.757781 10.086095 9.671787 10.515903 12.488712 11.630164 11.399451 12.140621 13.347473 12.763395 3.099055 2.544893 0.000000 4.105438 2.714978 9.365468 8.021039 7.681444 6.998294 6.455433 5.608118 5.181095 10.457133 9.878686 11.794113 11.268700 12.258545 2.758051 2.173956 1.106432 2.185924 2.808310 8.213029 7.726769 8.576919 7.474613 7.035871 6.708794 6.506906 4.983495 5.871944 5.077576 10.669907 10.275823 9.251488 10.079937 12.592637 11.781532 11.227756 11.737315 13.224386 12.521508 2.556341 3.105439 1.768362 0.000000 5.034601 4.937148 10.827022 9.372342 8.734163 8.759920 7.243059 7.265012 6.480760 11.614095 11.618927 13.048512 13.055632 13.778071 4.230291 2.789648 2.182111 1.109389 2.181126 9.344454 8.979156 9.357942 9.370125 9.007337 7.207356 6.993001 7.026659 7.231552 6.646434 11.740349 11.190535 11.222865 11.743009 13.658340 13.076983 13.082322 13.675298 14.787877 13.976729 3.091258 2.619183 2.543325 3.099782 0.000000 5.126091 4.775578 10.754084 9.293293 8.941407 8.478064 7.516328 6.947009 6.527786 11.639605 11.343990 13.096291 12.827302 13.648470 4.191684 2.792620 2.179888 1.109629 2.181018 9.204302 9.240301 9.682048 8.900127 8.785272 7.420537 7.524089 6.518486 6.825700 6.772620 11.668778 11.371098 10.867457 11.360539 13.762393 13.219586 12.938345 13.323623 14.683854 13.763662 2.553484 3.175852 3.096522 2.539601 1.775426 0.000000 6.473459 5.442770 12.045196 10.687436 10.038974 9.862490 8.688920 8.472865 7.701360 13.019031 12.742099 14.351553 14.095421 14.996970 5.304044 4.265783 2.835038 2.197739 1.106272 10.878783 10.029121 10.778694 10.470496 9.850521 8.922312 8.397037 8.006032 8.707211 7.521203 13.291749 12.656218 12.176611 13.007771 15.077176 14.241477 13.968818 14.658320 15.942359 15.319503 4.796538 4.492017 2.612177 3.169457 2.547143 3.107506 0.000000 6.544715 5.295364 11.978771 10.617249 10.220231 9.611100 8.918687 8.199779 7.740655 13.041357 12.489987 14.394692 13.882507 14.876790 5.272618 4.267224 2.832869 2.197523 1.106220 10.757410 10.264335 11.062228 10.049212 9.646255 9.095764 8.846072 7.560938 8.370772 7.633044 13.227657 12.816458 11.847512 12.661102 15.171453 14.372707 13.832816 14.328456 15.844846 15.123737 4.466532 4.839113 3.155664 2.620472 3.107331 2.546654 1.785124 0.000000 7.146132 6.390875 12.847984 11.422976 10.902948 10.589594 9.480221 9.107412 8.504530 13.773447 13.487848 15.182191 14.917603 15.787816 6.061852 4.760600 3.533660 2.203661 1.105452 11.456153 11.046129 11.628512 11.088484 10.731776 9.524691 9.291666 8.626637 9.143668 8.522953 13.911048 13.440236 12.951435 13.614951 15.870492 15.188021 14.908829 15.436325 16.784874 15.997232 4.911360 4.972611 3.817295 3.824700 2.528107 2.528033 1.787364 1.787566 0.000000 C16H29NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,14,12,13,16,5,6,7,8,10,11,4,9,15,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:16.3,18.1/rA:48OO1NCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s3;s3;s10;s11;s12s13;s1s2;s15;s16;s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6293966 0.0953064 0.0923489 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= 14878 NPrTT= 73639 LenC2= 11798 LenP2D= 36716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.40D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 227 227 228 228 228 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -830.721927309446 -830.883965456340 -0.162038146894 -830.998980554464 -0.115015098125 -830.028157314544 0.970823239921 -831.096902707843 -1.068745393300 -831.181329656118 -0.084426948275 -831.195162864608 -0.013833208489 -831.195645375700 -0.000482511092 -831.195731661847 -0.000086286147 -831.195735548076 -0.000003886229 -831.196049651453 -0.000314103377 -831.196049984295 -0.000000332842 -831.196049777677 0.000000206618 -831.196050151824 -0.000000374147 -831.196050160276 -0.000000008452 -831.196050160835 -0.000000000559 -831.196050160903 -0.000000000068 -831.196050160909 -0.000000000006 -831.196050161 18 8.268453717946e+02 -4.829084694778e+03 1.723722196269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412158. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.74D+02 3.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.76D+01 2.35D+00. 144 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.21D-02 3.21D-02. 144 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.60D-05 5.39D-04. 60 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.62D-09 3.23D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 9.26D-14 2.15D-08. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.03D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 640 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.093 1.309 162.716 -0.700 2.665 144.764 297.026 4.653 284.233 1.084 19.603 268.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632.400S Sun Nov 5 09:20:22 2017 -18.79433 -18.75233 -13.98075 -10.02007 -9.95115 -9.92371 -9.90964 -9.90940 -9.90717 -9.89455 -9.89449 -9.89447 -9.89081 -9.89025 -9.88990 -9.88645 -9.88572 -9.88545 -9.87932 -0.99606 -0.92018 -0.83329 -0.75532 -0.72588 -0.71151 -0.67891 -0.67678 -0.66800 -0.65392 -0.59501 -0.57110 -0.56532 -0.54075 -0.53507 -0.51668 -0.49925 -0.49159 -0.48406 -0.44672 -0.43686 -0.42738 -0.41964 -0.40119 -0.40030 -0.39671 -0.38837 -0.38618 -0.37602 -0.37344 -0.36722 -0.36482 -0.35728 -0.34858 -0.34028 -0.33669 -0.33363 -0.32252 -0.31784 -0.30747 -0.30373 -0.30004 -0.29596 -0.29413 -0.28925 -0.28099 -0.28060 -0.27770 -0.27657 -0.27301 -0.26350 -0.25892 -0.24105 -0.21893 -0.15750 -0.03778 0.05458 0.07764 0.08914 0.09268 0.09353 0.09597 0.10427 0.10712 0.11325 0.11473 0.11845 0.12161 0.12633 0.12929 0.13690 0.14295 0.14546 0.14958 0.15410 0.15727 0.15788 0.15957 0.16305 0.17033 0.18009 0.18090 0.18429 0.18556 0.18958 0.19226 0.19643 0.19775 0.19840 0.20280 0.20459 0.20721 0.20812 0.21594 0.21780 0.22048 0.22767 0.23486 0.23861 0.24004 0.24329 0.24853 0.26013 0.27332 0.27620 0.28023 0.28456 0.28686 0.29694 0.30067 0.30408 0.30923 0.31378 0.31815 0.32432 0.33112 0.33541 0.34382 0.35349 0.36144 0.37056 0.37460 0.38054 0.38623 0.39734 0.40190 0.41026 0.41629 0.42222 0.43349 0.43582 0.44110 0.44617 0.45928 0.46250 0.46799 0.48061 0.49174 0.49401 0.50073 0.50664 0.51921 0.52939 0.53141 0.55593 0.56203 0.58070 0.60233 0.61419 0.66336 0.68093 0.68947 0.69027 0.71313 0.75500 0.77289 0.80935 0.83773 0.84689 0.85282 0.86415 0.87521 0.88647 0.89564 0.91648 0.93135 0.93998 0.94635 0.95955 0.96908 0.97926 0.98240 0.99683 1.00406 1.01423 1.03190 1.03776 1.04281 1.05396 1.07248 1.08520 1.09847 1.10580 1.11193 1.12268 1.12712 1.14047 1.14564 1.15410 1.16126 1.16494 1.18152 1.19246 1.19574 1.20674 1.22175 1.24366 1.24986 1.27043 1.30672 1.32394 1.35521 1.39341 1.42734 1.45252 1.47275 1.52279 1.66459 1.69053 1.81182 22.40710 22.46168 22.51375 22.53582 22.57982 22.59635 22.60769 22.61553 22.62321 22.66053 22.66172 22.67183 22.67320 22.67962 22.68546 22.71434 31.60176 41.53800 41.56325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C 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 -0.285248 -0.244517 -0.124422 0.084914 -0.458898 -0.493751 -0.464858 -0.463047 0.045024 -0.355053 -0.368396 -0.402840 -0.400953 -0.401458 0.244824 -0.522812 -0.344087 -0.341571 -0.692664 0.164617 0.215954 0.202620 0.220713 0.214019 0.208958 0.212363 0.236415 0.203196 0.234259 0.168769 0.202812 0.228802 0.162704 0.189638 0.205777 0.202960 0.190755 0.213959 0.188567 0.235222 0.241691 0.203272 0.217378 0.192996 0.191430 0.211508 0.212839 0.215619 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 O O N C C C C C C C C C C C C C C C C -0.285248 -0.244517 -0.124422 0.249530 -0.040324 -0.059019 -0.043537 -0.023436 0.279283 0.016528 0.023110 -0.007424 -0.007237 0.001068 0.244824 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38.4996 56.2214 72.2372 83.3916 104.7105 111.4221 142.6863 177.4176 180.3822 210.2350 226.3406 235.9516 242.7034 286.5338 303.0483 311.0228 323.3694 370.2754 390.0306 410.0658 435.1709 441.1879 453.2252 467.5215 480.8955 544.2703 560.0738 612.1797 673.3620 724.4920 762.5255 788.2145 790.7310 797.0380 804.3493 853.7637 859.7901 863.8886 880.5934 901.3116 904.7238 914.7615 919.1518 933.3912 957.2979 979.0590 983.5492 1005.1767 1034.3045 1043.9851 1047.0715 1056.0281 1073.1250 1082.2260 1094.0149 1099.2743 1105.4459 1107.0347 1121.4843 1132.3438 1139.3413 1147.0306 1156.2186 1161.6832 1204.6571 1213.2160 1229.3117 1241.3617 1250.2963 1258.2543 1259.8678 1268.3494 1272.9116 1287.6944 1288.2917 1296.2754 1299.6235 1302.7515 1319.0615 1330.5086 1332.0243 1333.4604 1343.4518 1345.5726 1349.4800 1355.0404 1358.5440 1363.0965 1376.2014 1385.2747 1390.2425 1441.0440 1450.0843 1460.0536 1461.8260 1462.8291 1465.6746 1466.9556 1467.3225 1473.3481 1475.7979 1476.1404 1478.3168 1478.8111 1487.8366 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