Gaussian 09 GINC-KIMIK2065 CBGUSER 000209598 EM64L-G09RevD.01 12-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 284.2267999999998 0 1 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26291.inp" -scrdir="/scratch/" chk=000209598.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 000209598 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 35 4 7 8 6 9 33 5 24 25 6 26 27 28 10 29 30 11 31 32 12 13 34 14 16 15 17 36 37 38 39 40 41 18 42 19 43 20 44 21 45 22 46 23 47 22 48 23 49 50 51 1.4416 0.9851 1.4972 1.5006 1.5 1.4911 1.4961 1.0257 1.5427 1.1122 1.1121 1.544 1.1126 1.1108 1.1129 1.5107 1.1172 1.1123 1.5109 1.1175 1.1111 1.538 1.5354 1.1223 1.4035 1.4023 1.4036 1.402 1.0949 1.0952 1.0946 1.0945 1.0949 1.0978 1.3965 1.0907 1.3965 1.0906 1.3982 1.0876 1.3983 1.0875 1.3993 1.0887 1.3993 1.0888 1.3979 1.0885 1.398 1.0887 1.0877 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 6 6 9 2 2 2 5 5 24 1 1 1 4 4 6 3 3 3 5 5 27 2 2 2 10 10 29 2 2 2 11 11 31 3 3 3 12 12 13 7 7 14 8 8 15 9 9 9 36 36 37 9 9 9 39 39 40 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 7 8 8 9 33 33 5 24 25 24 25 25 4 6 26 6 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 13 34 13 34 34 14 16 16 15 17 17 36 37 38 37 38 38 39 40 41 40 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 109.9995 110.9251 111.9639 111.1881 113.4627 109.6146 110.2208 107.6079 110.705 113.8625 108.9065 109.544 106.1393 110.6667 103.0442 106.9554 112.2115 111.6173 111.8896 108.3041 110.2132 114.1044 109.874 108.5127 105.7729 110.2422 108.1106 112.8031 108.4613 111.0812 105.9208 109.0209 108.4397 113.1024 108.7311 111.3772 106.0136 113.6392 107.6044 107.2366 110.5516 108.7865 108.8831 120.2693 120.0167 119.7018 119.8067 120.4365 119.7545 111.7185 111.0945 112.0525 107.1698 107.491 107.0473 111.0178 112.2479 110.8349 107.5605 107.7527 107.2184 120.0664 119.4206 120.5106 120.0538 119.4433 120.5027 119.9874 120.3498 119.6627 119.9366 120.3509 119.7125 120.183 119.8819 119.9351 120.1599 119.906 119.9341 120.2376 119.7948 119.9676 120.2585 119.7964 119.9449 119.8234 120.0637 120.1129 119.8362 120.0546 120.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 33 33 33 6 6 6 33 33 33 2 2 2 24 24 24 25 25 25 1 1 1 4 4 4 26 26 26 2 2 29 29 30 30 2 2 31 31 32 32 3 3 3 13 13 13 34 34 34 3 3 3 12 12 12 34 34 34 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 10 10 42 42 11 11 43 43 10 10 44 44 11 11 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 6 26 5 24 25 5 24 25 10 29 30 10 29 30 11 31 32 11 31 32 5 27 28 5 27 28 12 13 34 12 13 34 1 6 26 1 6 26 1 6 26 3 27 28 3 27 28 3 27 28 14 16 14 16 14 16 15 17 15 17 15 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 20 44 20 44 19 43 19 43 21 45 21 45 22 46 22 46 23 47 23 47 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 51 39.6201 159.7604 -82.1585 -93.3499 147.7438 28.2625 141.7993 22.893 -96.5883 164.3047 45.8992 -70.8816 -70.4076 171.1869 54.4062 -73.2416 168.5291 51.2462 162.0534 43.8241 -73.4587 163.5358 43.3128 -75.5078 -72.7753 167.0017 48.1811 63.9296 -173.3241 -56.3268 -59.4277 63.3186 -179.684 -76.7318 168.7751 42.2639 43.3203 -71.1728 162.316 159.0021 44.509 -82.0023 166.8445 -72.7211 42.4835 -74.0828 46.3517 161.5563 52.2812 172.7157 -72.0797 -50.0091 131.2709 68.1812 -110.5388 -175.8024 5.4776 -60.8676 119.6808 57.1785 -122.2731 173.6367 -5.8149 -62.2351 178.1451 58.4564 176.6546 57.0349 -62.6538 57.1419 -62.4779 177.8334 171.4178 -68.1587 51.7009 -63.9552 56.4682 176.3278 55.4993 175.9227 -64.2177 -178.6964 1.8587 0.0276 -179.4173 178.5152 -1.3653 -0.2121 179.9074 -179.5682 0.5806 -0.1128 -179.964 179.3613 -0.6171 -0.0906 179.931 0.1552 -179.909 179.594 -0.4702 0.2036 -179.8164 -179.9468 0.0332 0.2149 -179.8462 -179.9037 0.0351 0.2042 -179.9643 -179.8172 0.0143 -0.1532 179.8678 179.9111 -0.068 -0.0904 -179.9843 179.9296 0.0357 -0.0322 179.9468 -179.971 0.0081 -0.1139 179.78 -179.9452 -0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16132 LenP2D= 49258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00246 0.00264 0.00291 0.00300 0.00418 0.00468 0.00500 0.00512 0.00628 0.00826 0.01474 0.01487 0.01786 0.01956 0.02028 0.02059 0.02077 0.02090 0.02096 0.02104 0.02105 0.02107 0.02111 0.02112 0.02112 0.02113 0.02118 0.02122 0.02125 0.02269 0.02304 0.03726 0.04174 0.04324 0.04633 0.04731 0.04975 0.05114 0.05424 0.05455 0.05489 0.05503 0.05560 0.05578 0.05727 0.05833 0.06451 0.06483 0.07382 0.08600 0.08853 0.09948 0.10041 0.11907 0.12438 0.13000 0.13327 0.13374 0.15501 0.15875 0.15945 0.15980 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16013 0.16018 0.16047 0.16814 0.17110 0.17652 0.18385 0.19104 0.19943 0.21154 0.21944 0.21990 0.22002 0.22041 0.22273 0.22529 0.22797 0.23378 0.23546 0.23677 0.24740 0.24906 0.25524 0.28210 0.28561 0.28797 0.28996 0.30946 0.31355 0.31442 0.31602 0.31827 0.31879 0.32250 0.32346 0.32385 0.32420 0.32472 0.32488 0.32630 0.32836 0.33120 0.33899 0.34098 0.34199 0.34227 0.34278 0.34311 0.34418 0.34737 0.34756 0.34937 0.34954 0.34971 0.34979 0.35040 0.35072 0.35079 0.35098 0.35698 0.41554 0.41654 0.41664 0.41700 0.42615 0.43382 0.45246 0.45321 0.45528 0.45581 0.45818 0.45888 0.46127 0.46988 0.51674 RFO step: Lambda=-1.87641467D-08. 1 2 0.00149366 0.00000075 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.77029 1.91430 2.82270 2.82691 2.81819 2.79982 2.81109 1.94968 2.94184 2.08673 2.09745 2.90603 2.10943 2.09182 2.10613 2.87898 2.08908 2.10864 2.87791 2.09181 2.10980 2.93801 2.91465 2.09650 2.68302 2.67635 2.68092 2.67635 2.08854 2.09062 2.09320 2.08817 2.09404 2.08572 2.66715 2.07332 2.66653 2.07162 2.67385 2.07412 2.67354 2.07387 2.67594 2.07105 2.67527 2.07087 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2.79981 2.81102 1.94969 2.94166 2.08674 2.09749 2.90604 2.10944 2.09183 2.10616 2.87897 2.08906 2.10865 2.87788 2.09179 2.10979 2.93803 2.91463 2.09651 2.68299 2.67632 2.68089 2.67633 2.08855 2.09063 2.09321 2.08816 2.09405 2.08573 2.66716 2.07332 2.66653 2.07163 2.67386 2.07411 2.67353 2.07387 2.67594 2.07106 2.67526 2.07087 2.67005 2.07093 2.67033 2.07105 2.07087 2.07091 1.78331 1.96669 1.99006 1.95717 2.03350 1.94517 1.93206 1.89765 1.87453 1.97822 1.89416 1.93234 1.88442 1.88712 1.89574 1.90444 1.96896 1.91295 1.89379 1.92634 1.89429 1.99820 1.89668 1.88056 1.86476 1.96942 1.86399 1.93402 1.90908 1.91787 1.86571 1.97711 1.85762 1.93669 1.91093 1.91203 1.86533 1.99350 1.89821 1.85392 1.93814 1.88596 1.88974 2.09504 2.11356 2.07449 2.10256 2.10718 2.07319 1.94381 1.93636 1.92891 1.88176 1.88729 1.88360 1.93745 1.93248 1.92628 1.87868 1.89999 1.88747 2.10388 2.08270 2.09656 2.10545 2.08187 2.09586 2.10750 2.08487 2.09081 2.10802 2.08435 2.09081 2.09799 2.09184 2.09334 2.09789 2.09164 2.09366 2.09423 2.09357 2.09539 2.09436 2.09313 2.09569 2.08828 2.09735 2.09755 2.08746 2.09766 2.09806 0.34264 2.48477 -1.73691 -1.38182 2.85496 0.77506 2.64459 0.59819 -1.48171 2.76941 0.67120 -1.35469 -1.24017 2.94481 0.91891 -1.16220 3.02015 0.99695 2.85943 0.75860 -1.26460 2.87200 0.79520 -1.28597 -1.17118 3.03522 0.95404 1.08116 -3.02634 -0.99583 -1.16520 1.01048 3.04100 -0.65537 -2.75219 1.41878 1.37848 -0.71835 -2.83055 -2.83941 1.34695 -0.76526 3.05542 -1.15243 0.86207 -1.13590 0.93943 2.95393 0.98718 3.06251 -1.20617 -1.11716 2.03952 0.95498 -2.17153 2.99805 -0.12846 -0.97788 2.18815 1.09239 -2.02476 3.13271 0.01555 -0.98104 -3.07728 1.11720 -3.13532 1.05161 -1.03709 1.07774 -1.01851 -3.10722 3.08262 -1.11497 0.97436 -0.99261 1.09298 -3.10088 1.07524 -3.12236 -1.03303 -3.13085 0.00103 -0.00401 3.12787 3.13032 -0.00914 0.00364 -3.13582 -3.11551 0.02109 0.00211 3.13872 3.11382 -0.02832 -0.00374 3.13730 0.00145 3.13650 -3.13035 0.00470 -0.00018 -3.14117 -3.13675 0.00545 -0.00071 3.14012 3.13875 -0.00361 0.00344 3.14134 -3.13760 0.00030 0.00154 3.14037 -3.13350 0.00533 -0.00017 -3.14077 3.14082 0.00022 -0.00191 -3.14074 3.14045 0.00162 -0.00144 3.13916 -3.13934 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.008155 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585498e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 35 4 7 8 6 9 33 5 24 25 6 26 27 28 10 29 30 11 31 32 12 13 34 14 16 15 17 36 37 38 39 40 41 18 42 19 43 20 44 21 45 22 46 23 47 22 48 23 49 50 51 1.466 1.013 1.4937 1.4959 1.4913 1.4816 1.4876 1.0317 1.5568 1.1043 1.1099 1.5378 1.1163 1.1069 1.1145 1.5235 1.1055 1.1158 1.5229 1.1069 1.1165 1.5547 1.5424 1.1094 1.4198 1.4163 1.4187 1.4163 1.1052 1.1063 1.1077 1.105 1.1081 1.1037 1.4114 1.0972 1.4111 1.0963 1.4149 1.0976 1.4148 1.0974 1.416 1.096 1.4157 1.0959 1.4129 1.0959 1.4131 1.096 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 7 6 6 9 2 2 2 5 5 24 1 1 1 4 4 6 3 3 3 5 5 27 2 2 2 10 10 29 2 2 2 11 11 31 3 3 3 12 12 13 7 7 14 8 8 15 9 9 9 36 36 37 9 9 9 39 39 40 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 7 8 8 9 33 33 5 24 25 24 25 25 4 6 26 6 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 13 34 13 34 34 14 16 16 15 17 17 36 37 38 37 38 38 39 40 41 40 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 102.1596 112.6841 114.0215 112.1374 116.5131 111.4488 110.6953 108.7281 107.4036 113.3377 108.5321 110.7152 107.9695 108.1224 108.6149 109.1164 112.8156 109.603 108.5091 110.3732 108.5363 114.4887 108.6687 107.7454 106.8444 112.8433 106.7986 110.81 109.3811 109.8871 106.8943 113.2852 106.4386 110.966 109.4866 109.5463 106.871 114.2218 108.7559 106.2235 111.0471 108.0589 108.2718 120.0368 121.0991 118.8586 120.4713 120.7305 118.7837 111.3746 110.9411 110.517 107.8168 108.1355 107.9236 111.0094 110.7214 110.3679 107.6391 108.8622 108.144 120.5439 119.3252 120.1285 120.6336 119.2821 120.0837 120.7506 119.4536 119.7958 120.7816 119.4238 119.7947 120.206 119.8524 119.9404 120.2005 119.8417 119.9578 119.9909 119.9529 120.0562 119.9981 119.9281 120.0734 119.6497 120.1703 120.1798 119.6022 120.1882 120.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 33 33 33 6 6 6 33 33 33 2 2 2 24 24 24 25 25 25 1 1 1 4 4 4 26 26 26 2 2 29 29 30 30 2 2 31 31 32 32 3 3 3 13 13 13 34 34 34 3 3 3 12 12 12 34 34 34 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 10 10 42 42 11 11 43 43 10 10 44 44 11 11 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 6 26 5 24 25 5 24 25 10 29 30 10 29 30 11 31 32 11 31 32 5 27 28 5 27 28 12 13 34 12 13 34 1 6 26 1 6 26 1 6 26 3 27 28 3 27 28 3 27 28 14 16 14 16 14 16 15 17 15 17 15 17 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 42 18 42 20 44 20 44 19 43 19 43 21 45 21 45 22 46 22 46 23 47 23 47 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 19.5772 142.313 -99.5698 -79.1702 163.5733 44.4063 151.5257 34.2693 -84.8977 158.6678 38.4482 -77.6228 -71.0641 168.7164 52.6453 -66.5427 173.0847 57.1659 163.8792 43.5066 -72.4122 164.5552 45.5652 -73.6812 -67.1059 173.9041 54.6577 61.9337 -173.4099 -57.0733 -66.7699 57.8864 174.2231 -37.5051 -157.6414 81.3334 79.0298 -41.1064 -162.1316 -162.6341 77.2296 -43.7956 175.0698 -66.0208 49.4005 -65.0773 53.8321 169.2535 56.5685 175.478 -69.1007 -64.0116 116.8593 54.7152 -124.414 171.7709 -7.3583 -56.0183 125.3821 62.6075 -115.9922 179.4992 0.8995 -56.2301 -176.3353 63.9923 -179.6586 60.2362 -59.4361 61.7336 -58.3716 -178.0439 176.6192 -63.8866 55.8224 -56.8739 62.6202 -177.6708 61.6055 -178.9004 -59.1914 -179.3774 0.0652 -0.2288 179.2138 179.3491 -0.5282 0.2098 -179.6674 -178.5067 1.2085 0.12 179.8352 178.4087 -1.6239 -0.2142 179.7532 0.0816 179.7035 -179.3565 0.2654 -0.0098 -179.9754 -179.7227 0.3117 -0.0432 179.9104 179.8336 -0.2128 0.1982 179.9851 -179.7691 0.0179 0.0882 179.9284 -179.5333 0.3069 -0.009 -179.9514 179.9566 0.0142 -0.1073 -179.9475 179.9391 0.0989 -0.0842 179.8582 -179.8708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2549427 0.1562771 0.1096713 -9.92232 -9.92021 -9.90847 -9.90805 -9.90789 -9.90449 -9.90179 -9.90174 -9.90131 -9.90075 -9.90065 -9.90017 -9.90013 -9.89968 -9.89806 -9.89657 -9.87427 -9.87334 -0.91416 -0.83901 -0.81462 -0.78371 -0.77851 -0.70381 -0.70037 -0.68761 -0.67782 -0.67651 -0.65287 -0.62170 -0.61578 -0.60555 -0.55965 -0.54676 -0.54596 -0.52733 -0.52333 -0.51917 -0.50863 -0.46351 -0.46275 -0.44811 -0.42962 -0.42021 -0.41800 -0.40927 -0.40747 -0.39998 -0.39688 -0.39385 -0.38134 -0.37586 -0.37469 -0.37239 -0.36987 -0.36238 -0.35511 -0.34749 -0.34094 -0.33593 -0.33114 -0.32580 -0.32034 -0.31597 -0.30070 -0.30004 -0.29893 -0.29627 -0.29398 -0.28932 -0.28882 -0.28668 -0.25400 -0.22856 -0.22761 -0.22582 -0.21549 -0.20072 -0.17395 -0.16191 -0.04076 -0.03689 -0.03331 -0.02940 0.06638 0.07922 0.08285 0.09002 0.09090 0.09975 0.10041 0.10661 0.10825 0.11116 0.11390 0.12005 0.12508 0.12979 0.13220 0.13447 0.13757 0.13885 0.14178 0.14567 0.15080 0.15232 0.15463 0.15760 0.16497 0.16680 0.17269 0.17501 0.18113 0.18319 0.18620 0.18861 0.19853 0.19946 0.20564 0.20954 0.21597 0.22450 0.22974 0.23297 0.23566 0.23934 0.24661 0.25193 0.26389 0.26901 0.27059 0.27428 0.28248 0.28549 0.29205 0.29362 0.29618 0.29652 0.29881 0.32105 0.32444 0.32876 0.33460 0.33715 0.34197 0.34808 0.35163 0.35556 0.35659 0.36384 0.37025 0.37052 0.37431 0.37711 0.37751 0.38012 0.38760 0.39066 0.39598 0.40035 0.40682 0.41117 0.41354 0.41825 0.42078 0.42957 0.43553 0.43730 0.44741 0.45219 0.46636 0.46723 0.47395 0.47911 0.48711 0.49208 0.50553 0.50604 0.52097 0.52849 0.53759 0.54309 0.56958 0.57740 0.58507 0.60378 0.61992 0.62221 0.62298 0.64245 0.64474 0.65689 0.66798 0.67214 0.68575 0.69300 0.71085 0.72116 0.73599 0.74137 0.76819 0.77684 0.79042 0.79145 0.82772 0.86211 0.87382 0.88377 0.89305 0.90563 0.91328 0.91667 0.92629 0.93193 0.94574 0.94912 0.96844 0.98113 0.99297 0.99952 1.00955 1.01941 1.02193 1.03693 1.04539 1.05244 1.06143 1.07561 1.07867 1.10284 1.11631 1.12308 1.12779 1.13400 1.13611 1.14650 1.15972 1.18146 1.18926 1.19163 1.20878 1.22447 1.24883 1.26395 1.26615 1.27949 1.30081 1.33930 1.35179 1.35948 1.37367 1.43121 1.46544 1.50906 1.51943 1.55195 1.60075 1.77467 22.32701 22.34299 22.49223 22.52838 22.54393 22.55124 22.56053 22.56589 22.61008 22.63304 22.64598 22.64741 22.66001 22.66516 22.68010 22.69221 22.69681 22.71310 22.80142 22.80344 31.52081 31.54716 41.56547 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.0152 0.1776 -1.5659 1.5761 -130.8658 -134.1145 -135.8468 0.6486 4.7960 0.4788 2.7432 -0.5054 -2.2378 0.6486 4.7960 0.4788 62.6373 -26.7345 -9.2546 -24.1480 37.8184 -9.3543 58.1169 -12.3398 23.2091 -11.7399 -7312.0720 -4403.1712 -1482.1439 676.5823 177.6462 637.4678 579.6128 182.6621 566.7555 -2097.0880 -1523.6731 -954.3555 218.5482 58.7061 215.6838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804263 0.1412794 0.1083289 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= 269 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16042 LenP2D= 48894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.00D-03 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= 268 269 271 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.882689364618 -962.027775927292 -0.145086562675 -962.296264684069 -0.268488756777 -962.303035756865 -0.006771072796 -962.309709373165 -0.006673616300 -962.309974591632 -0.000265218467 -962.310009006871 -0.000034415239 -962.310014037683 -0.000005030811 -962.309913397434 0.000100640249 -962.309918702377 -0.000005304943 -962.309917883997 0.000000818380 -962.309918892982 -0.000001008985 -962.309918902145 -0.000000009163 -962.309918902389 -0.000000000244 -962.309918902468 -0.000000000079 -962.309918902473 -0.000000000005 -962.309918902 16 9.579340083994e+02 -6.015947544764e+03 2.206754144580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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. 5.97974297e-03 6.98852285e-02 -6.16089813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000802290 -0.011683708 0.017839250 -0.003451538 -0.002179363 -0.019476219 -0.010869638 -0.015549323 0.001512443 -0.001010581 0.006076841 0.004996571 -0.015305957 -0.004847591 -0.001157225 0.006879100 0.009372766 -0.004171409 -0.005754897 0.003897993 0.011737787 0.010269798 0.005538058 0.003937001 0.006181002 0.002230920 -0.005765777 -0.009572590 -0.000267903 -0.008209313 0.000627121 0.002568283 -0.014003212 -0.004306953 -0.004345266 0.001671029 -0.000982718 -0.004606440 -0.005663678 -0.004353965 -0.000454552 0.006276364 0.003346690 0.007124402 0.002246273 -0.000420461 0.000265483 -0.002756434 -0.000879153 -0.000793036 -0.002496325 0.002397243 0.000524967 0.009531151 0.004806148 0.001766268 0.009420217 0.007782682 0.001444866 -0.008039699 -0.005965818 -0.009723399 -0.001033779 0.010129469 0.001813715 0.001418013 -0.001579036 -0.007676171 0.006594259 0.003650954 0.003617597 0.003811674 0.003518514 0.002380257 -0.000737327 -0.002531101 0.003066556 -0.008603194 0.002859904 0.002574623 -0.002770020 0.001725946 0.000341090 0.000237828 0.000027866 -0.006577374 -0.000252196 0.000149824 -0.002133946 -0.001931966 -0.006478285 0.002481447 0.001628662 -0.003440594 -0.000117045 -0.001469861 0.001635189 0.005806542 0.000393350 0.004039544 0.007049333 0.002770514 0.006790040 -0.002687981 -0.001169080 0.000647366 -0.005031157 0.004838172 -0.007075742 0.000252497 -0.002935159 0.004339112 0.007394048 0.001510576 -0.007191003 0.000927603 -0.002216509 0.001759676 0.006718472 0.005065487 0.003118737 -0.002550678 -0.002308330 -0.002944986 -0.000593669 0.001679033 0.002104537 0.002862092 -0.000343933 -0.003065629 -0.000785233 -0.005428448 -0.002045060 0.000214944 -0.005977198 0.001762619 0.000561694 0.004810391 0.002235729 0.000484761 0.004398561 0.003706171 0.000428593 -0.003731283 -0.002870087 -0.004252666 -0.000490398 0.005511202 0.000871768 0.000939572 -0.000708681 -0.003801978 0.003873793 0.019476219 0.005391641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.322239557318 -962.322252407681 -0.000012850363 -962.322252278868 0.000000128814 -962.322252480180 -0.000000201312 -962.322252482964 -0.000000002784 -962.322252484248 -0.000000001284 -962.322252484298 -0.000000000050 -962.322252484308 -0.000000000010 -962.322252484 8 9.572103002354e+02 -5.984096473211e+03 2.191149480818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725983 -14.007857 -13.972128 -9.935204 -9.930347 -9.927335 -9.923455 -9.915832 -9.914744 -9.912846 -9.908248 -9.907544 -9.907433 -9.906955 -9.906762 -9.905236 -9.904250 -9.904127 -9.903497 -9.903484 -9.900726 -9.878378 -9.876753 -0.904289 -0.844145 -0.814445 -0.777769 -0.772447 -0.703058 -0.699437 -0.686897 -0.674715 -0.671593 -0.653280 -0.624998 -0.614240 -0.607657 -0.560818 -0.546859 -0.543571 -0.528483 -0.523046 -0.518914 -0.503075 -0.462781 -0.459753 -0.444330 -0.431355 -0.423677 -0.417740 -0.409224 -0.406554 -0.400131 -0.398818 -0.396879 -0.386548 -0.375296 -0.373379 -0.370618 -0.369773 -0.361120 -0.353987 -0.347391 -0.343704 -0.335892 -0.331378 -0.328575 -0.317556 -0.314097 -0.307065 -0.300884 -0.300228 -0.296451 -0.295545 -0.293832 -0.290868 -0.285862 -0.255986 -0.228230 -0.225728 -0.224199 -0.216690 -0.197675 -0.183944 -0.160661 -0.045409 -0.038939 -0.036997 -0.033715 0.057323 0.076043 0.083112 0.087412 0.087611 0.096721 0.098255 0.104504 0.109456 0.110950 0.115939 0.120337 0.124537 0.129061 0.130046 0.133104 0.133548 0.139285 0.141467 0.142385 0.147241 0.152389 0.157211 0.158372 0.161995 0.167731 0.173220 0.176766 0.178356 0.179186 0.182251 0.186497 0.192517 0.196168 0.198114 0.209370 0.214571 0.216733 0.218367 0.222958 0.228284 0.236936 0.243171 0.249992 0.258682 0.265615 0.268598 0.271420 0.282443 0.285766 0.286839 0.288128 0.291952 0.296748 0.301672 0.309394 0.315926 0.322715 0.331077 0.334817 0.337864 0.340698 0.342644 0.345413 0.353003 0.355600 0.359654 0.366907 0.368663 0.372295 0.374324 0.376883 0.379567 0.386412 0.390029 0.396638 0.400904 0.404553 0.407662 0.411626 0.418378 0.421181 0.430242 0.434901 0.437886 0.443435 0.447153 0.452290 0.462868 0.467539 0.474545 0.481862 0.486412 0.495012 0.502965 0.510071 0.522349 0.531560 0.564147 0.570304 0.580729 0.597289 0.610034 0.614487 0.618956 0.625588 0.633923 0.645593 0.657020 0.667199 0.674938 0.695659 0.701427 0.716618 0.719740 0.741413 0.753933 0.787106 0.804038 0.833640 0.840903 0.846965 0.866594 0.879322 0.891362 0.903451 0.912151 0.918563 0.923348 0.935310 0.944533 0.947838 0.958841 0.969918 0.980201 0.990646 1.003613 1.010086 1.018841 1.037290 1.048672 1.053695 1.060850 1.073661 1.077268 1.082300 1.090299 1.096020 1.109129 1.115790 1.130025 1.136171 1.159687 1.163124 1.175044 1.190882 1.203620 1.206291 1.225669 1.250921 1.264440 1.279250 1.301136 1.325504 1.336475 1.367881 1.382716 1.428579 1.442803 1.496642 1.512644 1.548397 1.607238 1.764612 22.315983 22.340684 22.489822 22.524139 22.541638 22.544212 22.555835 22.558652 22.603123 22.632697 22.636792 22.640933 22.651716 22.662710 22.674055 22.677176 22.684002 22.699060 22.779365 22.783555 31.517472 31.538697 41.573026 29.117987 22.049563 22.049162 15.959345 15.956836 15.956921 15.961188 15.955155 15.957087 15.955153 15.955828 15.954778 15.956442 15.957715 15.955898 15.955901 15.955860 15.955333 15.954552 15.955870 15.954516 15.956637 15.956922 2.364457 1.823667 1.735413 1.486603 1.510844 1.533613 1.509240 1.559987 1.604786 1.604466 1.650297 1.572354 1.441810 1.457667 1.545690 1.435141 1.441054 1.452692 1.394227 1.389719 1.434875 1.015342 1.029731 1.267809 1.201734 1.219999 1.213066 1.280671 1.292617 1.287670 1.284827 1.298154 1.305908 1.144341 1.179280 1.232596 1.244928 1.302926 1.248792 1.264711 1.217379 1.080457 1.203174 1.089175 1.113343 1.121770 1.380099 1.408515 1.312226 1.385891 1.336432 1.426233 1.394112 1.176967 2.041394 1.136566 1.184903 1.132588 1.216540 2.045398 1.871410 1.722226 1.404746 1.379725 1.383204 1.431310 1.534424 1.286337 1.233885 1.328683 1.295082 1.453002 1.369361 1.240759 1.188387 1.140879 1.227930 1.330751 1.152705 1.318066 1.240601 1.145016 1.180370 1.212563 1.470746 1.214247 1.361247 1.265085 1.211534 1.120339 1.246929 1.536180 1.351154 1.288963 1.230215 1.400496 1.377986 1.269534 1.330534 1.070057 1.193233 1.191872 1.559502 1.073357 1.396281 1.363622 1.192308 1.470699 1.172530 1.353677 1.502439 1.323049 1.630945 1.239258 1.215772 1.445226 1.411575 1.455982 1.654443 1.501472 1.372820 1.611358 1.707181 1.450722 1.886557 1.438052 1.174863 1.609710 1.505189 1.748891 1.793966 1.995352 2.000165 1.793162 1.971561 1.816446 1.944085 1.626484 1.968579 1.526218 1.766364 1.771011 1.907923 1.862677 1.752285 1.823802 2.061145 1.843876 2.119367 2.052643 2.236473 1.809540 1.826952 2.350358 2.055058 1.997282 2.190266 2.166602 1.963121 2.046346 1.836423 1.928010 2.100934 1.980072 2.062807 2.144615 2.249805 2.080570 2.188524 2.272538 2.639317 3.033685 2.223090 2.327885 2.023083 2.102126 2.053155 2.151877 2.265727 2.566105 2.809018 2.435892 2.404800 2.582279 2.468806 2.531385 2.601234 2.549846 2.710269 2.784555 2.766598 2.929004 2.882161 2.906457 2.900030 2.848807 2.789246 2.942905 2.917286 2.817043 2.928360 2.893860 2.891732 2.966660 3.041294 2.930850 2.913778 2.748393 2.846024 2.777809 2.866399 2.786327 2.771930 2.723079 2.676024 2.737471 2.589577 2.662292 2.694857 2.650377 2.606417 2.664341 2.715429 2.745368 2.720950 2.631531 2.799331 2.781165 2.797648 3.178243 2.759169 2.789659 2.784745 2.896999 3.058730 2.955899 3.061324 3.545426 3.798904 4.877493 57.407115 57.407137 57.412265 57.410377 57.411076 57.412167 57.406438 57.406410 57.395887 57.398261 57.401275 57.395820 57.379251 57.387927 57.384123 57.388353 57.395437 57.395371 57.381488 57.382117 80.073231 80.071286 105.846240 9.572103002354D+02 PT9216.300S 2017-11-12T02:50:09.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85945 0.94159 0.93207 1.09010 1.24756 1.09827 0.32730 0.45436 0.39514 1.15944 0.83086 0.82481 0.77764 0.92462 0.89684 1.17352 0.10526 0.08849 0.43810 1.15936 0.83102 0.83172 0.76776 0.92838 1.02019 1.09277 0.14896 0.19496 0.33470 1.17433 0.81415 0.73255 0.63165 0.77700 0.92750 0.92757 0.03440 0.15437 0.21499 1.17446 0.81399 0.74269 0.54338 0.84735 0.91401 0.77399 0.06221 0.11552 0.06086 1.17434 0.81416 0.73258 0.63519 0.84299 0.93599 0.85168 0.05756 0.25680 0.12039 1.17430 0.81409 0.72733 0.70803 0.87184 0.87003 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H H H H H H H H H H H H H H H H H -0.478175 -0.219581 -0.309827 -0.388504 -0.048470 -0.421700 -0.500788 -0.509374 -0.047280 0.488743 0.488776 -0.686141 -0.703204 -0.375868 -0.350265 -0.445906 -0.453497 -0.240256 -0.235674 -0.225427 -0.224690 -0.237551 -0.240478 0.234932 0.224369 0.171283 0.214883 0.219990 0.228888 0.206609 0.244064 0.202362 0.234144 0.207193 0.374812 0.234066 0.210756 0.199042 0.206667 0.196597 0.234527 0.254633 0.237841 0.233148 0.232526 0.227924 0.227062 0.225649 0.224822 0.228731 0.227615 0.00000 -9.71940213e-02 -1.30717397e-01 -8.60680942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2470 -0.3323 -2.1876 2.2265 -127.4104 -136.5648 -136.0110 0.6687 0.6886 -2.8428 5.9183 -3.2361 -2.6822 0.6687 0.6886 -2.8428 75.1810 -33.7922 1.7824 -37.5917 14.9906 8.0888 44.7943 -27.6214 10.3312 9.3332 -8286.5191 -3874.8577 -1237.8285 282.3456 169.4069 294.3021 207.2919 194.3640 225.6388 -2213.3698 -1672.9765 -838.9708 140.2746 106.5871 115.9411 0 -962.3222525 4.687E-9 9.282E-6 4.4001338,-2.4059614,-1.9941723,0.4971504,0.5119609,-2.1135611 C01 [X(C20H28N2O1)] -0.097194 -0.1307174 -0.8606809 @ 0.000015733 -0.000016375 -0.000011871 0.000001116 0.000012434 0.000027821 -0.000013745 0.000003622 0.000011421 -0.000023934 0.000021280 -0.000004172 0.000001667 -0.000009440 -0.000008894 -0.000000560 -0.000006384 -0.000014184 -0.000000292 0.000020193 -0.000001796 0.000019940 -0.000058946 -0.000024406 0.000014502 -0.000000862 -0.000018740 0.000009509 -0.000003489 0.000011995 -0.000004080 0.000005003 0.000002782 -0.000002800 -0.000003989 0.000002169 -0.000003981 0.000005224 0.000011466 -0.000022103 -0.000009780 -0.000020631 -0.000004459 0.000000295 -0.000012973 -0.000007754 0.000002345 0.000002290 -0.000000542 0.000001312 0.000000386 0.000006426 -0.000000764 0.000001181 -0.000004387 -0.000008028 -0.000006033 0.000002643 -0.000006041 0.000005261 -0.000000891 0.000004239 -0.000005172 -0.000002477 -0.000002979 -0.000003001 0.000000507 0.000003401 -0.000008180 -0.000001563 0.000002419 0.000001381 -0.000004608 0.000001345 -0.000003249 0.000002676 0.000002268 0.000005133 0.000000923 -0.000002895 0.000003091 -0.000006382 0.000001770 0.000006143 -0.000000361 -0.000006179 0.000005514 0.000003074 -0.000004609 0.000001071 -0.000008002 0.000013315 0.000003158 -0.000006747 0.000009952 0.000004208 0.000003142 0.000005857 0.000000984 0.000002406 0.000002387 0.000004081 0.000012715 0.000006642 0.000020747 0.000005251 0.000000228 0.000002924 -0.000000743 0.000005422 0.000005613 -0.000000247 0.000006384 0.000004044 0.000003929 0.000003751 0.000004104 0.000002149 0.000007954 0.000001045 0.000002342 0.000002994 -0.000002407 0.000010170 0.000002914 0.000009036 0.000001907 -0.000002173 -0.000000552 0.000002587 0.000000192 0.000004218 -0.000001356 0.000001859 -0.000004881 0.000001877 -0.000007567 0.000003087 -0.000001793 -0.000003624 -0.000003777 0.000000134 0.000002997 -0.000002062 -0.000002705 0.000001573 -0.000007933 0.000000369 -0.000005002 0.000003631 -0.000001184 -0.000002449 -0.000005072 284.2267999999998 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209598 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10735.inp" -scrdir="/scratch/" chk=000209598-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 000209598 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000173 0.000045 0.087678 0.024173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852765e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.4143979157 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C20H28N2O 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 0 284.2267999999998 AuxInfo=1/0/N:12,13,22,23,18,20,19,21,14,16,15,17,6,7,8,4,9,10,11,5,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3/rA:51ONNCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s2;s2;s3;s7;s8;s9;s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s1;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804263 0.1412794 0.1083289 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= 18915 NPrTT= 94962 LenC2= 16042 LenP2D= 48894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.00D-03 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= 268 268 268 270 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.918987660535 -962.049387768425 -0.130400107890 -962.300899466336 -0.251511697911 -962.310623515816 -0.009724049480 -962.321665491327 -0.011041975511 -962.322262351951 -0.000596860624 -962.322301011046 -0.000038659095 -962.322309183788 -0.000008172741 -962.322251478924 0.000057704864 -962.322251630398 -0.000000151474 -962.322251764593 -0.000000134195 -962.322251906747 -0.000000142154 -962.322251918954 -0.000000012207 -962.322251919232 -0.000000000278 -962.322251919269 -0.000000000037 -962.322251919271 -0.000000000002 -962.322251919 16 9.572102404692e+02 -5.984096094280e+03 2.191149203975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037073. 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.69D+02 6.89D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.46D+01 1.81D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.67D-01 5.04D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.71D-05 6.37D-04. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.11D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.12D-12 6.80D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 6.55D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.789 23.936 209.697 -9.427 4.552 216.677 390.311 48.059 341.493 -25.210 8.822 442.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6033.900S 2017-11-12T03:15:27.000+01:00 -18.72599 -14.00787 -13.97211 -9.93521 -9.93035 -9.92734 -9.92345 -9.91583 -9.91475 -9.91286 -9.90824 -9.90754 -9.90743 -9.90695 -9.90676 -9.90525 -9.90425 -9.90414 -9.90349 -9.90349 -9.90074 -9.87838 -9.87675 -0.90430 -0.84415 -0.81444 -0.77777 -0.77245 -0.70306 -0.69944 -0.68690 -0.67471 -0.67160 -0.65328 -0.62500 -0.61424 -0.60766 -0.56082 -0.54686 -0.54358 -0.52848 -0.52305 -0.51891 -0.50308 -0.46278 -0.45975 -0.44433 -0.43136 -0.42368 -0.41774 -0.40922 -0.40656 -0.40013 -0.39882 -0.39688 -0.38655 -0.37530 -0.37338 -0.37062 -0.36978 -0.36112 -0.35399 -0.34739 -0.34370 -0.33589 -0.33138 -0.32858 -0.31756 -0.31410 -0.30707 -0.30089 -0.30023 -0.29645 -0.29555 -0.29384 -0.29087 -0.28586 -0.25599 -0.22823 -0.22573 -0.22421 -0.21669 -0.19768 -0.18395 -0.16065 -0.04541 -0.03893 -0.03700 -0.03372 0.05732 0.07604 0.08311 0.08741 0.08761 0.09672 0.09825 0.10450 0.10946 0.11094 0.11593 0.12034 0.12453 0.12906 0.13004 0.13310 0.13355 0.13929 0.14147 0.14239 0.14724 0.15239 0.15722 0.15837 0.16200 0.16772 0.17322 0.17677 0.17835 0.17919 0.18225 0.18649 0.19251 0.19616 0.19811 0.20936 0.21457 0.21672 0.21837 0.22296 0.22828 0.23693 0.24317 0.24998 0.25868 0.26561 0.26859 0.27142 0.28245 0.28577 0.28684 0.28811 0.29194 0.29675 0.30167 0.30940 0.31592 0.32274 0.33109 0.33481 0.33786 0.34071 0.34261 0.34541 0.35301 0.35559 0.35965 0.36692 0.36865 0.37229 0.37433 0.37686 0.37956 0.38642 0.39004 0.39661 0.40088 0.40454 0.40764 0.41161 0.41837 0.42117 0.43023 0.43491 0.43788 0.44341 0.44718 0.45229 0.46287 0.46755 0.47452 0.48185 0.48641 0.49502 0.50294 0.51007 0.52235 0.53156 0.56410 0.57030 0.58073 0.59730 0.61004 0.61447 0.61896 0.62560 0.63391 0.64558 0.65705 0.66717 0.67493 0.69567 0.70145 0.71661 0.71974 0.74143 0.75393 0.78712 0.80403 0.83364 0.84090 0.84696 0.86660 0.87932 0.89136 0.90345 0.91215 0.91855 0.92334 0.93531 0.94452 0.94785 0.95884 0.96991 0.98019 0.99065 1.00360 1.01009 1.01884 1.03729 1.04867 1.05370 1.06085 1.07366 1.07728 1.08229 1.09029 1.09601 1.10912 1.11578 1.13003 1.13617 1.15968 1.16312 1.17504 1.19088 1.20362 1.20629 1.22567 1.25092 1.26443 1.27926 1.30114 1.32550 1.33645 1.36788 1.38271 1.42856 1.44279 1.49663 1.51264 1.54840 1.60723 1.76461 22.31598 22.34068 22.48982 22.52414 22.54163 22.54421 22.55584 22.55864 22.60312 22.63270 22.63679 22.64094 22.65172 22.66271 22.67405 22.67717 22.68400 22.69905 22.77937 22.78355 31.51749 31.53869 41.57302 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.478153 -0.219682 -0.309798 -0.388330 -0.048614 -0.421650 -0.500806 -0.509341 -0.047261 0.488724 0.488594 -0.686126 -0.703263 -0.375819 -0.350130 -0.445825 -0.453511 -0.240286 -0.235637 -0.225413 -0.224577 -0.237561 -0.240509 0.234930 0.224337 0.171311 0.214850 0.219963 0.228923 0.206582 0.244060 0.202371 0.234145 0.207209 0.374820 0.234052 0.210742 0.199032 0.206671 0.196619 0.234536 0.254647 0.237795 0.233101 0.232530 0.227929 0.227047 0.225630 0.224783 0.228732 0.227624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.103334 -0.219682 -0.075653 0.070937 0.122697 0.013164 -0.065301 -0.062910 0.159948 0.488724 0.488594 -0.042300 -0.065438 -0.121172 -0.112335 -0.212724 -0.220980 -0.012356 -0.008590 0.000217 0.000207 -0.008829 -0.012885 0.00000 4.56847126e-02 -3.48516148e-02 -8.74042741e-01 2.58788657e+02 2.39360519e+01 2.09697295e+02 -9.42690649e+00 4.55164079e+00 2.16676681e+02 -7.9614 -0.0006 -0.0001 0.0004 3.6534 5.1145 13.7825 15.6420 25.4378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5093 15.5372 25.3789 30.8900 36.2437 39.7676 54.3960 63.0268 98.1459 117.2280 122.4282 124.0820 160.0529 197.7550 206.4155 220.9891 238.7664 254.7119 298.1888 313.1902 335.2214 343.1652 349.5879 396.5263 404.3702 405.8380 406.8303 427.0131 453.0110 474.1848 498.0299 510.3928 560.0255 608.5893 612.1798 616.4668 619.0413 672.6424 697.7991 706.4283 721.0270 740.2998 757.2525 812.9619 820.5668 823.9828 829.8710 853.1824 858.2136 860.9942 906.7790 911.4883 920.0345 924.7049 932.6991 938.6680 965.0372 973.1748 981.2222 982.2881 990.4119 990.8097 998.2720 999.7146 1022.6007 1026.0704 1031.6518 1050.0598 1071.1972 1078.0064 1082.1608 1090.6605 1108.6905 1113.3961 1129.5213 1170.8542 1171.6515 1172.4222 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