Gaussian 09 GINC-KIMIK2031 CBGUSER 000203152 EM64L-G09RevD.01 6-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 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16090.inp" -scrdir="/scratch/" chk=000203152.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203152 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 20 22 22 22 23 23 23 24 24 24 14 21 22 19 50 21 7 8 12 14 15 39 9 25 26 10 27 28 11 29 30 11 31 32 33 34 13 35 36 14 37 38 16 17 19 40 20 41 19 20 21 42 23 43 44 24 45 46 47 48 49 1.2113 1.3652 1.474 1.3484 1.0379 1.2299 1.5007 1.5007 1.497 1.4276 1.4201 1.0256 1.5377 1.1109 1.1117 1.538 1.1119 1.1112 1.5336 1.1049 1.1085 1.5335 1.1087 1.105 1.1057 1.1063 1.5425 1.1129 1.1117 1.5099 1.11 1.1131 1.4038 1.4179 1.4046 1.0866 1.3819 1.0953 1.4204 1.4126 1.4527 1.0955 1.5247 1.1026 1.1026 1.5238 1.1095 1.1095 1.0972 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 19 7 7 8 14 14 15 5 5 5 9 9 25 5 5 5 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 5 5 5 13 13 35 12 12 12 14 14 37 1 1 6 6 6 16 15 15 19 15 15 20 19 19 20 3 3 16 17 17 18 2 2 4 2 2 2 23 23 43 22 22 22 24 24 45 23 23 23 47 47 48 2 3 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 50 8 12 12 15 39 39 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 6 13 13 16 17 17 19 40 40 20 41 41 20 21 21 16 18 18 18 42 42 4 18 18 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 116.4163 112.8798 111.1759 111.0255 111.1254 126.7 117.8832 115.4159 109.8059 107.9156 112.6313 109.5635 109.8301 107.006 109.7584 107.793 112.6854 109.3964 109.8873 107.2266 111.0191 109.6779 109.3893 110.5644 109.5756 106.505 111.1654 109.3179 109.6126 109.5867 110.5667 106.4729 109.8988 110.175 110.2034 110.1636 110.2048 106.1353 107.3627 110.9102 113.9615 108.9564 109.9122 105.6743 110.5787 109.876 108.7101 110.9689 111.5089 105.038 121.8863 125.0732 113.0401 116.9892 122.3787 120.6321 118.7396 122.8328 118.4276 119.7611 119.8979 120.341 118.1459 119.1499 122.7042 115.6623 122.9266 121.4111 121.3102 120.3752 118.3145 120.9339 113.7368 125.3293 103.0496 107.8019 107.8347 113.8637 113.8659 109.8701 110.711 109.7276 109.7307 110.6106 110.6119 105.3133 110.9045 111.8922 111.8912 107.185 107.1828 107.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 50 50 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 39 39 14 14 39 39 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 12 12 37 37 38 38 6 6 17 17 6 6 16 16 15 15 40 40 15 15 41 41 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 43 43 43 44 44 44 22 22 22 45 45 45 46 46 46 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 22 22 22 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 4 18 23 43 44 16 18 9 25 26 9 25 26 10 27 28 10 27 28 13 35 36 13 35 36 1 13 1 13 16 17 16 17 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 14 37 38 14 37 38 14 37 38 1 6 1 6 1 6 19 40 19 40 20 41 20 41 3 18 3 18 18 42 18 42 3 16 3 16 17 42 17 42 2 4 2 4 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 -0.0298 179.9743 179.7689 -59.5276 59.0476 -179.9819 0.0356 -59.83 -179.2015 62.9069 175.9078 56.5362 -61.3554 59.6667 178.737 -63.1469 -176.1276 -57.0573 61.0588 -92.0191 149.0462 29.9491 143.69 24.7553 -94.3418 -0.1402 179.6639 179.495 -0.7009 179.9431 -0.1321 0.3001 -179.775 57.4601 179.9431 -63.5874 175.8174 -61.6996 54.7699 -66.9176 55.5654 172.035 -57.2543 63.8538 -179.7934 -175.3341 -54.226 62.1267 67.1983 -171.6936 -55.3408 -55.2108 -176.7816 66.43 -177.1785 61.2507 -55.5378 65.727 -55.8439 -172.6323 55.1616 176.7393 -66.4783 -65.7886 55.789 172.5715 177.148 -61.2744 55.5081 -176.3282 60.8383 -53.6008 -56.1441 -178.9776 66.5833 59.2121 -63.6214 -178.0605 -3.0601 177.1431 119.1349 -60.6618 -124.1413 56.0619 179.9147 -0.1166 -0.0115 179.9572 -179.9209 0.1257 0.0013 -179.9521 -179.981 0.0018 0.0489 -179.9683 0.0191 -179.9801 179.9723 -0.0269 179.9992 0.0177 -0.0179 -179.9994 -0.0283 179.971 179.9895 -0.0113 -179.9845 0.0198 -0.0024 -179.9981 179.9546 57.5848 -57.672 63.4862 -58.8836 -174.1403 -63.5367 174.0935 58.8367 179.9968 60.3705 -60.3804 -58.1503 -177.7766 61.4725 58.1391 -61.4872 177.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13386 LenP2D= 41092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00131 0.00338 0.00431 0.00449 0.00521 0.00536 0.00555 0.00736 0.00872 0.01352 0.01378 0.01566 0.01580 0.01759 0.01877 0.01940 0.02012 0.02031 0.02099 0.02114 0.02138 0.02146 0.02157 0.02350 0.02970 0.03487 0.03750 0.04027 0.04226 0.04296 0.04444 0.04669 0.04795 0.04855 0.04926 0.05006 0.05286 0.05304 0.05494 0.05523 0.05597 0.05630 0.05705 0.05861 0.06025 0.06636 0.07859 0.07966 0.08026 0.08108 0.08386 0.08546 0.08828 0.08941 0.09058 0.09167 0.09363 0.11106 0.11949 0.12023 0.12400 0.12512 0.13051 0.13494 0.15290 0.15677 0.15685 0.15923 0.15985 0.15988 0.16005 0.16009 0.16072 0.18622 0.19973 0.20903 0.21639 0.22059 0.22340 0.22590 0.22970 0.23175 0.23806 0.24188 0.24535 0.24786 0.25371 0.25494 0.26969 0.27714 0.27942 0.28240 0.28467 0.29077 0.29742 0.30042 0.30459 0.31124 0.31363 0.31976 0.32174 0.32280 0.32384 0.32466 0.32488 0.32609 0.32625 0.32652 0.32706 0.32763 0.32828 0.32891 0.33045 0.33100 0.33149 0.33255 0.33358 0.33441 0.33528 0.34011 0.34038 0.34146 0.34176 0.34337 0.34831 0.35242 0.36139 0.38869 0.40251 0.40625 0.41136 0.41905 0.43477 0.44181 0.44421 0.46514 0.48576 0.50311 0.52475 0.63902 0.70909 0.75603 0.91277 RFO step: Lambda=-5.71307610D-09. 1 2 0.00034077 0.00000012 0.00000003 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 R50 R51 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 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 2.39043 2.60923 2.82775 2.60668 1.93511 2.42472 2.80859 2.81192 2.79914 2.64945 2.68209 1.93332 2.91502 2.08924 2.12407 2.91322 2.08978 2.12246 2.92079 2.09233 2.09239 2.92078 2.09227 2.09203 2.09078 2.09772 2.91824 2.08709 2.11763 2.89821 2.09141 2.09454 2.67430 2.70207 2.66466 2.07030 2.64529 2.05960 2.72031 2.68723 2.76765 2.06713 2.88865 2.08908 2.08924 2.92044 2.08977 2.08985 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2.64944 2.68210 1.93332 2.91503 2.08924 2.12408 2.91323 2.08978 2.12245 2.92080 2.09232 2.09239 2.92079 2.09227 2.09203 2.09078 2.09772 2.91821 2.08710 2.11763 2.89821 2.09141 2.09455 2.67431 2.70207 2.66466 2.07029 2.64529 2.05960 2.72029 2.68722 2.76764 2.06713 2.88864 2.08908 2.08925 2.92045 2.08976 2.08985 2.08628 2.08997 2.08999 2.03263 1.87804 1.93908 1.97257 1.94773 2.25508 2.01734 2.01068 1.94222 1.90084 1.93262 1.91056 1.90558 1.87054 1.93959 1.88722 1.93945 1.92204 1.90155 1.87287 1.93529 1.90842 1.89702 1.93234 1.91014 1.87945 1.93212 1.89728 1.90905 1.91198 1.93262 1.87970 1.91812 1.92931 1.90901 1.93105 1.90829 1.86724 1.95966 1.89383 1.95844 1.86974 1.91200 1.86550 1.94583 1.94758 1.87133 1.93588 1.88899 1.87050 2.15542 2.13790 1.98963 2.04098 2.14106 2.10114 2.10234 2.12360 2.05725 2.07413 2.08500 2.12406 2.07060 2.06610 2.14648 2.06062 2.13246 2.09011 2.12806 2.09260 2.06253 2.12302 2.00797 2.15219 1.86615 1.89207 1.89063 1.96221 1.96084 1.88958 1.93816 1.90564 1.90497 1.92321 1.92251 1.86788 1.93167 1.94308 1.94391 1.88049 1.88026 1.88176 0.00199 -3.13999 -3.12434 -1.00490 1.04185 3.14143 -0.00054 -1.02353 -3.13125 1.09932 3.05455 0.94684 -1.10577 1.02990 3.14133 -1.09072 -3.03453 -0.92310 1.12803 -1.26235 2.95758 0.90029 2.82035 0.75710 -1.30019 0.03309 -3.08507 -3.12364 0.04138 3.12894 -0.01239 0.00244 -3.13888 0.98263 3.11815 -1.11777 3.08462 -1.06304 0.98423 -1.15590 0.97963 3.02689 -0.99425 1.10665 -3.12847 -3.08508 -0.98418 1.06389 1.14838 -3.03391 -0.98584 -0.93875 -3.07523 1.15637 -3.06029 1.08641 -0.96517 1.15383 -0.98265 -3.03423 0.94456 3.08001 -1.15099 -1.14755 0.98791 3.04009 3.06495 -1.08278 0.96939 -2.86994 1.23789 -0.80532 -0.79250 -2.96785 1.27212 1.22496 -0.95039 -2.99360 0.62396 -2.54080 2.80586 -0.35890 -1.43004 1.68839 -3.14150 -0.00037 -0.00017 3.14096 3.14017 -0.00226 -0.00114 3.13961 -3.14064 0.00132 0.00140 -3.13982 0.00132 -3.14052 -3.13942 0.00193 3.14082 -0.00115 -0.00039 3.14081 -0.00018 -3.14153 3.14102 -0.00033 -3.14003 0.00117 0.00195 -3.14004 -3.13265 1.02644 -1.00989 1.07606 -1.04803 -3.08436 -1.06074 3.09836 1.06203 3.14028 1.04925 -1.05163 -1.02912 -3.12014 1.06216 1.02780 -1.06323 3.11908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001752 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228946e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 20 22 22 22 23 23 23 24 24 24 14 21 22 19 50 21 7 8 12 14 15 39 9 25 26 10 27 28 11 29 30 11 31 32 33 34 13 35 36 14 37 38 16 17 19 40 20 41 19 20 21 42 23 43 44 24 45 46 47 48 49 1.265 1.3807 1.4964 1.3794 1.024 1.2831 1.4862 1.488 1.4812 1.402 1.4193 1.0231 1.5426 1.1056 1.124 1.5416 1.1059 1.1232 1.5456 1.1072 1.1072 1.5456 1.1072 1.1071 1.1064 1.1101 1.5443 1.1044 1.1206 1.5337 1.1067 1.1084 1.4152 1.4299 1.4101 1.0956 1.3998 1.0899 1.4395 1.422 1.4646 1.0939 1.5286 1.1055 1.1056 1.5454 1.1059 1.1059 1.104 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 19 7 7 8 14 14 15 5 5 5 9 9 25 5 5 5 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 5 5 5 13 13 35 12 12 12 14 14 37 1 1 6 6 6 16 15 15 19 15 15 20 19 19 20 3 3 16 17 17 18 2 2 4 2 2 2 23 23 43 22 22 22 24 24 45 23 23 23 47 47 48 2 3 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 50 8 12 12 15 39 39 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 6 13 13 16 17 17 19 40 40 20 41 41 20 21 21 16 18 18 18 42 42 4 18 18 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 116.4607 107.6038 111.0997 113.0197 111.5899 129.2067 115.5841 115.2042 111.2812 108.9118 110.7301 109.4633 109.1832 107.1756 111.1307 108.13 111.1196 110.1256 108.9528 107.3065 110.8862 109.345 108.6904 110.7144 109.4429 107.6826 110.7016 108.7066 109.3808 109.5487 110.7311 107.6987 109.8995 110.5409 109.3788 110.6421 109.3366 106.9844 112.282 108.507 112.2068 107.1285 109.5494 106.8885 111.4868 111.5873 107.2188 110.9135 108.2349 107.1739 123.497 122.4936 113.9952 116.9397 122.6738 120.3864 120.4556 121.6733 117.8711 118.8386 119.462 121.6993 118.6369 118.3787 122.9844 118.0649 122.1814 119.7536 121.9287 119.8969 118.1743 121.6405 115.0481 123.3114 106.9211 108.4076 108.3245 112.4253 112.349 108.2676 111.0498 109.184 109.1464 110.1914 110.1521 107.0216 110.6754 111.3311 111.3779 107.7443 107.7313 107.8169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 21 50 50 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 15 15 39 39 14 14 39 39 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 12 12 37 37 38 38 6 6 17 17 6 6 16 16 15 15 40 40 15 15 41 41 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 43 43 43 44 44 44 22 22 22 45 45 45 46 46 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 21 21 22 22 22 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 18 23 43 44 16 18 9 25 26 9 25 26 10 27 28 10 27 28 13 35 36 13 35 36 1 13 1 13 16 17 16 17 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 14 37 38 14 37 38 14 37 38 1 6 1 6 1 6 19 40 19 40 20 41 20 41 3 18 3 18 18 42 18 42 3 16 3 16 17 42 17 42 2 4 2 4 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 0.1201 -179.9049 -179.0225 -57.5902 59.6826 179.99 -0.0337 -58.6413 -179.4009 62.9908 175.0262 54.2666 -63.3418 59.0105 179.9879 -62.4935 -173.8707 -52.8934 64.6252 -72.3222 169.4616 51.5865 161.607 43.3908 -74.4843 1.8918 -176.7661 -178.9757 2.3663 179.2604 -0.7304 0.1253 -179.8655 56.2978 178.6558 -64.0469 176.7329 -60.9091 56.3881 -66.2303 56.1276 173.4249 -56.9703 63.4019 -179.2521 -176.7672 -56.3951 60.9509 65.7919 -173.836 -56.4899 -53.7854 -176.1976 66.2555 -175.3431 62.2448 -55.3022 66.111 -56.3011 -173.8481 54.1208 176.473 -65.9457 -65.7479 56.6043 174.1856 175.6102 -62.0377 55.5437 -164.4144 70.9531 -46.1164 -45.3863 -170.0188 72.9118 70.2097 -54.4228 -171.4922 35.7399 -145.587 160.7491 -20.5777 -81.9472 96.726 -180.0036 -0.0294 -0.0126 179.9616 179.9247 -0.1168 -0.0658 179.8927 -179.9445 0.0786 0.0804 -179.8965 0.0786 -179.9385 -179.8789 0.104 179.9581 -0.0659 -0.0209 179.955 -0.0134 -179.9966 179.9646 -0.0186 -179.9047 0.0698 0.1172 -179.9082 -179.4891 58.8101 -57.8624 61.6545 -60.0464 -176.7188 -60.7781 177.521 60.8486 179.9237 60.117 -60.2552 -58.9658 -178.7725 60.8553 58.8868 -60.9199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.852610 0.000000 6.523218 4.220029 0.000000 7.605935 2.258970 2.643481 0.000000 4.258702 10.959171 9.572895 11.317907 0.000000 2.309095 6.401753 4.737631 6.450242 4.896821 0.000000 5.027049 11.629059 10.165483 11.951635 1.500710 5.586589 0.000000 5.113704 11.880467 10.742003 12.378899 1.500683 6.064131 2.476134 0.000000 6.480344 13.033131 11.289744 13.228786 2.486086 6.827807 1.537738 2.930818 0.000000 6.549084 13.262124 11.820334 13.622821 2.485518 7.230312 2.928283 1.537954 2.510891 0.000000 7.125279 13.872724 12.338913 14.197044 2.934167 7.751902 2.531481 2.533779 1.533624 1.533505 0.000000 2.785886 9.570090 8.534126 10.076958 1.497028 3.796938 2.470893 2.472350 3.824464 3.825238 4.346022 0.000000 2.418449 8.645871 7.143585 8.885468 2.449179 2.450524 3.240940 3.699881 4.486648 4.833943 5.315013 1.542470 0.000000 1.211261 7.177456 6.091397 7.570766 3.797500 1.427570 4.561640 4.876719 5.918488 6.168709 6.710238 2.509254 1.509925 0.000000 2.918195 5.004046 3.616465 5.064905 6.253873 1.420142 6.934096 7.359575 8.219489 8.587626 9.136324 5.048634 3.822606 2.545182 0.000000 4.301700 4.823962 2.330556 4.269314 7.268884 2.407713 7.897532 8.436225 9.072063 9.552628 10.074830 6.203866 4.829154 3.769476 1.403836 0.000000 2.804500 4.148044 4.148555 4.819088 6.811960 2.486760 7.517112 7.777791 8.914892 9.139734 9.726020 5.437037 4.518398 3.033071 1.417922 2.451470 0.000000 5.221524 2.360231 2.432609 2.385227 9.024038 4.239447 9.686480 10.057930 11.012122 11.346006 11.925190 7.735998 6.618995 5.242365 2.819959 2.463742 2.436017 0.000000 5.264067 3.668675 1.348366 2.865570 8.590658 3.695134 9.221775 9.718311 10.437852 10.886552 11.429735 7.448092 6.144971 4.955775 2.416611 1.404630 2.801711 1.420370 0.000000 4.130676 2.766132 3.688136 3.656991 8.193473 3.736292 8.883297 9.139803 10.284360 10.510767 11.107340 6.811745 5.890469 4.413094 2.421874 2.819183 1.381915 1.412637 2.430219 0.000000 6.582670 1.365235 2.864147 1.229936 10.467131 5.690989 11.122403 11.479579 12.457447 12.783051 13.371687 9.160733 8.069106 6.678478 4.272094 3.777297 3.778299 1.452651 2.477438 2.514600 0.000000 8.310430 1.473959 5.153872 2.666440 12.432292 7.856249 13.095379 13.342075 14.501777 14.729121 15.345526 11.039114 10.118381 8.651408 6.449291 6.153062 5.621692 3.716364 4.889592 4.239798 2.413903 0.000000 8.587823 2.347822 6.486740 4.137579 12.820057 8.532800 13.490040 13.628650 14.949949 15.077743 15.708564 11.370024 10.625407 9.121411 7.183714 7.147388 6.124009 4.690300 6.016345 4.797579 3.635529 1.524734 0.000000 10.106368 3.732260 7.661170 5.126886 14.342333 10.035704 15.007032 15.139152 16.469828 16.592854 17.228535 12.889874 12.147827 10.644553 8.672409 8.554566 7.642385 6.091228 7.352108 6.305470 4.895502 2.508042 1.523834 0.000000 4.800390 11.085418 9.432880 11.285468 2.124159 5.032023 1.110945 3.423423 2.177825 3.920734 3.490722 2.665211 2.928076 4.190897 6.358647 7.224951 7.040767 9.084907 8.547974 8.377213 10.510759 12.540517 13.012434 14.522631 0.000000 5.142462 11.789672 10.675611 12.289196 2.184519 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11.389966 10.760293 11.099470 8.781188 7.225635 6.855992 4.467922 1.791827 0.000000 8.627764 2.647455 6.777758 4.615488 12.869090 8.569458 13.706335 13.631551 15.103370 15.028578 15.817587 11.482293 10.658737 9.143722 7.252209 7.287388 6.140709 4.880853 6.239315 4.856903 3.952630 2.161136 1.105856 2.188841 13.271080 13.886950 13.120072 13.821030 15.752959 15.060657 14.975359 15.631275 16.801976 16.067016 11.069567 11.525901 11.079050 10.931825 9.308064 8.288623 6.467845 4.040202 2.534286 3.101215 0.000000 8.605576 2.638931 6.789105 4.628803 12.803086 8.559962 13.578338 13.510351 15.044184 14.977182 15.713673 11.355116 10.660166 9.131392 7.243612 7.287092 6.124272 4.877660 6.242537 4.841350 3.955324 2.160685 1.105901 2.188373 13.187783 13.614696 13.048981 13.555400 15.649282 15.131559 15.055083 15.540684 16.747257 15.841033 10.976047 11.227495 11.030453 11.103590 9.303148 8.292153 6.444586 4.014793 3.101227 2.537777 1.778184 0.000000 10.915045 4.620102 8.660262 6.206488 15.158296 10.876048 15.976270 15.859873 17.413854 17.299480 18.089321 13.734124 12.991137 11.462430 9.534526 9.478248 8.435311 7.015460 8.322785 7.120706 5.867750 3.495825 2.193629 1.104015 15.565164 16.066896 15.341155 15.957248 18.041601 17.436306 17.309999 17.853381 19.101961 18.264510 13.310221 13.673348 13.382884 13.341170 11.597905 10.444150 8.750698 6.296923 3.839462 3.832496 2.531177 2.530101 0.000000 10.935970 4.163905 7.766916 5.236185 15.080269 10.570582 15.751886 15.877289 17.221971 17.336623 17.990404 13.637254 12.828744 11.323206 9.181002 8.907559 8.256685 6.483228 7.645113 6.883034 5.176869 2.804621 2.203400 1.105966 15.268281 15.777385 15.472285 15.920277 17.755354 17.293764 17.406407 17.948896 19.022208 18.114313 13.345173 13.485421 13.080809 13.264001 11.187562 9.785867 8.749345 6.250683 3.198008 2.639271 3.114924 2.553914 1.785010 0.000000 10.954898 4.170842 7.758831 5.226174 15.138118 10.579948 15.864504 15.982460 17.275555 17.382675 18.083209 13.745337 12.829108 11.334721 9.189467 8.909580 8.270439 6.487337 7.644274 6.895536 5.176523 2.806433 2.203998 1.105978 15.342305 16.015688 15.533891 16.149575 17.848920 17.233039 17.338543 18.029127 19.072161 18.314774 13.423949 13.737596 13.123674 13.121354 11.193387 9.784697 8.767928 6.268422 2.650364 3.188765 2.554777 3.115018 1.784871 1.787422 0.000000 7.333838 3.663299 1.024014 1.667873 10.543360 5.632349 10.753839 11.768071 12.098776 13.032502 13.250780 9.314954 8.068418 6.931035 4.402452 3.234827 4.666552 2.467708 1.950825 3.878155 2.305874 4.366762 5.825129 6.849743 9.952467 10.888731 11.746361 11.947599 12.382081 12.082775 13.052788 13.920309 14.190438 13.468423 9.521587 9.241685 7.858806 8.462256 5.708539 3.578744 5.742922 4.580518 4.267346 4.294212 6.123729 6.137666 7.857691 6.884687 6.874076 0.000000 0.7502643 0.0541625 0.0508366 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= 264 264 264 264 264 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13272 LenP2D= 40771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 263 263 263 264 264 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1109.98586216313 -1110.16108607813 -0.175223914997 -1110.32542751468 -0.164341436552 -1109.27892217783 1.046505336853 -1110.40528362136 -1.126361443538 -1110.50277631693 -0.097492695562 -1110.50844830116 -0.005671984238 -1110.50899378469 -0.000545483524 -1110.50904479615 -0.000051011463 -1110.50905910025 -0.000014304095 -1110.50891747796 0.000141622281 -1110.50891702199 0.000000455973 -1110.50891791612 -0.000000894128 -1110.50891797587 -0.000000059754 -1110.50891800890 -0.000000033028 -1110.50891801073 -0.000000001829 -1110.50891801084 -0.000000000106 -1110.50891801082 0.000000000017 -1110.50891801 18 1.105857127847e+03 -6.429051861651e+03 2.293769443091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96657265e-01 -2.49497454e-01 1.41130398e-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 8 8 8 8 7 7 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 0.012842460 -0.073539685 0.003033552 -0.007021000 -0.011438999 0.000574078 0.033545748 0.029517554 -0.001540989 0.036662806 0.059954582 -0.003085814 -0.001206054 -0.018401745 0.004129347 -0.001774615 -0.005654107 -0.000128306 0.003763714 0.010969079 -0.007087093 0.002459235 0.010478450 -0.005164378 -0.000272388 0.004685296 0.005489101 -0.001915926 -0.001942084 -0.006403339 -0.006044608 0.001688862 -0.000026430 -0.000850021 0.008937364 -0.005704450 -0.008184866 0.000703181 -0.001435725 0.000313576 0.079882232 -0.002015247 -0.014672828 0.005153491 -0.000165520 0.002817166 -0.006504956 0.000287841 -0.010780834 -0.016777256 0.000823755 -0.002092628 -0.003662019 0.000148918 -0.006527224 -0.003525402 0.000210261 0.010594619 -0.005360783 0.000278599 -0.033329951 -0.037934741 0.001945113 -0.006303019 -0.007088364 0.000408323 -0.000622038 -0.002679637 0.000136927 0.005634350 -0.006057007 0.000319773 -0.001088455 -0.001872467 -0.000799262 -0.000261491 -0.005541149 0.000164684 -0.000576910 0.000029848 0.003491089 -0.000365179 -0.003928497 0.003822762 -0.000303108 -0.000660837 0.002184664 0.001273717 -0.001331900 -0.000794694 0.001650019 -0.000312706 0.001345703 -0.000667287 -0.001963006 -0.000725520 -0.000802021 0.000622261 -0.000148074 0.001184925 -0.002261642 0.000967711 -0.003226895 0.004295165 0.002731751 -0.002450295 0.000093337 0.000900526 0.001602433 -0.001663774 0.000168839 0.001449121 -0.003734577 0.001880165 -0.001430218 -0.003351599 0.000233872 -0.002216981 0.004587686 -0.000224227 0.002165269 0.004914098 -0.000212201 -0.001025638 0.001246310 -0.000048968 0.004567592 -0.000218153 -0.000178097 0.004611193 -0.000280955 0.000178168 0.001431862 0.003148007 0.000061038 0.001442797 0.003126344 -0.000401259 0.001112088 -0.004925989 0.000273772 0.002278049 0.002961679 0.004861635 0.002199128 0.002437203 -0.005158582 -0.019589385 -0.006817992 0.000396206 0.079882232 0.012807348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.52640824236 -1110.52643137378 -0.000023131412 -1110.52643128747 0.000000086309 -1110.52643147149 -0.000000184027 -1110.52643148145 -0.000000009955 -1110.52643148622 -0.000000004772 -1110.52643148680 -0.000000000583 -1110.52643148680 -0.000000000001 -1110.52643148674 0.000000000064 -1110.52643149 9 1.105095568605e+03 -6.393566778016e+03 2.276274616912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85918 0.97348 0.86146 1.31291 1.04050 1.02658 0.43470 0.23643 0.36695 1.13238 0.85929 0.94920 0.90049 1.03548 1.13922 1.24789 0.23886 0.32458 0.44632 1.13229 0.85944 0.94667 0.89895 1.09051 1.12887 1.24064 0.25862 0.37252 0.48614 1.13248 0.85925 0.96258 0.88529 1.22824 1.09248 1.06762 0.40669 0.30378 0.40457 1.15942 0.83085 0.83076 0.76710 0.89318 0.94527 1.16663 0.05514 0.09375 0.33297 1.15917 0.83107 0.82582 0.75277 0.97139 1.00771 1.13578 0.13845 0.20056 0.44137 1.17434 0.81420 0.73117 0.62945 0.89548 0.86634 0.86450 0.08711 0.12686 0.15664 1.17435 0.81420 0.73187 0.62578 0.86196 0.83329 0.92748 0.07516 0.11447 0.21024 1.17429 0.81423 0.72380 0.62534 0.85615 0.88435 0.91877 0.05954 0.14998 0.19237 1.17429 0.81423 0.72393 0.62354 0.86730 0.89411 0.89814 0.08102 0.14393 0.16987 1.17430 0.81429 0.72422 0.61329 0.89132 0.86425 0.89778 0.17401 0.08178 0.16353 1.17433 0.81421 0.73221 0.62585 0.79429 0.90260 0.93418 0.00589 0.12026 0.22744 1.17425 0.81411 0.72406 0.66878 0.85769 0.89621 0.93092 0.10129 0.16610 0.23833 1.17458 0.81403 0.78935 0.27643 0.89888 0.83247 0.73364 0.08400 0.04343 0.14788 1.17444 0.81406 0.77046 0.30218 0.81335 0.94102 0.80251 -0.11293 -0.20240 0.14524 1.17424 0.81409 0.73916 0.57493 0.90581 0.91233 0.84190 0.21558 0.17515 0.26048 1.17431 0.81408 0.74652 0.56120 0.92360 0.91132 0.80470 0.05141 0.14888 0.23260 1.17420 0.81393 0.74015 0.47848 0.87770 0.90660 0.87020 -0.03692 -0.11547 0.22116 1.17447 0.81387 0.77443 0.33338 0.92477 0.81926 0.77849 -0.00671 0.02360 0.16397 1.17440 0.81394 0.75319 0.58764 0.93424 0.91649 0.75249 0.04134 0.14324 0.21236 1.17458 0.81383 0.80065 0.21996 0.91979 0.78784 0.74891 0.05190 0.08247 0.15889 1.17446 0.81414 0.75175 0.60986 0.65254 0.94514 0.97297 0.01463 0.09387 0.19206 1.17427 0.81428 0.72542 0.61050 0.87226 0.86830 0.92767 0.08427 0.11082 0.19476 1.17425 0.81440 0.72406 0.68634 0.85854 0.92382 0.92216 0.12605 0.23021 0.21749 0.52011 0.27861 0.50972 0.32084 0.51710 0.26477 0.51041 0.32060 0.51388 0.29411 0.51213 0.28344 0.51210 0.28284 0.51377 0.29288 0.51555 0.26962 0.51298 0.29759 0.51149 0.23194 0.51054 0.30578 0.51525 0.26756 0.50264 0.23677 0.49643 0.19094 0.51021 0.23957 0.50468 0.18459 0.51176 0.22247 0.51235 0.26106 0.51254 0.26188 0.51212 0.26965 0.51206 0.26995 0.51040 0.26185 0.51010 0.27651 0.51009 0.27633 0.44388 0.16864 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 O O O O N N 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 -0.244704 -0.273714 -0.414648 -0.342997 -0.075058 -0.464084 -0.346090 -0.368807 -0.398810 -0.390370 -0.398772 -0.331256 -0.571736 0.205321 0.552066 -0.613679 -0.368612 0.069976 0.200465 -0.329319 0.241170 -0.221413 -0.382552 -0.677319 0.201282 0.169437 0.218124 0.168997 0.192012 0.204423 0.205061 0.193355 0.214835 0.189422 0.256571 0.183681 0.217189 0.260592 0.312631 0.250222 0.310733 0.265777 0.226594 0.225584 0.218234 0.217992 0.227747 0.213387 0.213583 0.387478 0.00000 -3.75557408e-01 -1.42202617e-01 2.04943044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9546 -0.3614 0.5209 1.1459 -111.4090 -147.1777 -147.2554 -20.3384 -9.7554 -2.2820 23.8717 -11.8970 -11.9747 -20.3384 -9.7554 -2.2820 155.4404 25.3610 -63.2648 -4.4050 -93.9677 -24.5382 14.3624 10.9923 -27.0481 -13.0009 -22494.9252 -1719.2992 -432.8808 -314.9613 -382.9166 146.8006 -228.0132 -166.3477 -231.0645 -4356.0161 -4225.6814 -363.5463 -108.7191 -96.3038 65.7599 0 -1110.5264315 3.41E-9 5.019E-6 17.7480286,-8.8451217,-8.902907,-15.1210824,-7.2528717,-1.6966348 C01 [X(C18H26N2O4)] -0.3755574 -0.1422026 0.204943 @ -0.000001881 0.000001028 0.000003840 0.000001349 0.000006541 0.000009529 -0.000013666 -0.000003148 -0.000000143 0.000009293 0.000007606 0.000005208 0.000010053 -0.000009673 0.000003522 -0.000000346 0.000000111 -0.000003579 -0.000001231 -0.000003914 -0.000007244 0.000004293 -0.000003042 0.000003420 -0.000001875 0.000003574 -0.000000337 0.000001265 -0.000000741 0.000002006 -0.000001757 0.000005807 0.000000088 -0.000015291 0.000022403 -0.000006038 -0.000012624 -0.000010679 0.000015355 0.000007464 0.000001221 -0.000008736 0.000001239 -0.000003046 0.000006221 -0.000001299 -0.000001295 0.000001290 -0.000000080 0.000004744 -0.000005738 -0.000001369 0.000002064 0.000001909 0.000005968 0.000008116 0.000001565 0.000002000 0.000002271 0.000004439 -0.000013527 -0.000012526 -0.000010541 -0.000001126 -0.000006398 -0.000008440 -0.000001218 0.000005447 0.000003058 0.000002339 0.000000842 0.000001053 0.000005239 -0.000004369 -0.000001051 -0.000001026 0.000000729 0.000002770 0.000001982 0.000002898 -0.000004099 -0.000004900 0.000000783 -0.000006117 0.000004765 -0.000005051 -0.000001955 -0.000001436 -0.000002625 -0.000001854 -0.000000639 -0.000002258 -0.000002087 0.000001309 -0.000003040 -0.000002462 0.000000804 -0.000003480 -0.000001851 -0.000000937 0.000000291 -0.000002352 0.000002140 -0.000006449 -0.000001975 0.000004104 -0.000005248 -0.000000037 -0.000003162 0.000002659 -0.000004204 0.000004429 -0.000000393 -0.000003656 0.000000949 0.000002565 -0.000001298 -0.000000215 -0.000000371 0.000002304 -0.000000628 -0.000001022 0.000001707 0.000000969 0.000000754 -0.000000270 -0.000000336 0.000003814 0.000005424 0.000002811 0.000002168 0.000003100 0.000000153 -0.000000500 0.000002191 -0.000000246 0.000000770 0.000000907 0.000001821 0.000003550 0.000001878 -0.000000529 0.000000974 0.000000614 0.000000436 -0.000000017 0.000003297 0.000004170 -0.000004446 -0.000000633 308.20359999999977 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000203152 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15296.inp" -scrdir="/scratch/" chk=000203152-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 000203152 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000069 0.069586 0.024233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1901.6701655639 292 680 292 90 90 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 50 50 50 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 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.050303 0.000000 6.685500 4.248910 0.000000 7.771074 2.326283 2.584587 0.000000 4.264612 11.117950 9.663630 11.403938 0.000000 2.350190 6.472657 4.806664 6.480057 4.944409 0.000000 5.271539 11.757661 9.814295 11.780506 1.486241 5.380766 0.000000 5.038462 12.037414 10.927858 12.520990 1.488005 6.159302 2.452619 0.000000 6.625290 13.191172 11.138158 13.174273 2.500520 6.766649 1.542563 2.929507 0.000000 6.431187 13.444770 12.157146 13.856952 2.498923 7.416045 2.930406 1.541608 2.530629 0.000000 7.201199 14.040264 12.322097 14.222115 2.952401 7.763461 2.543312 2.539698 1.545616 1.545611 0.000000 2.904546 9.716843 8.481714 10.085583 1.481242 3.724011 2.474825 2.455662 3.836849 3.821641 4.361293 0.000000 2.456958 8.774104 7.200178 8.938285 2.512663 2.463057 3.120521 3.813540 4.453483 4.974968 5.354572 1.544268 0.000000 1.264961 7.293901 6.155257 7.629496 3.847051 1.402029 4.577189 4.931237 5.962343 6.242646 6.771998 2.543996 1.533665 0.000000 2.997869 5.072066 3.694278 5.103360 6.306710 1.419303 6.783072 7.448695 8.183712 8.756457 9.158352 5.012723 3.846143 2.548690 0.000000 4.387832 4.865551 2.391910 4.269216 7.311339 2.416016 7.571287 8.554799 8.929702 9.799314 10.041906 6.108847 4.834683 3.767752 1.415181 0.000000 2.913589 4.223742 4.232046 4.886324 6.898077 2.500032 7.600236 7.849797 9.020280 9.233949 9.829573 5.512929 4.586022 3.079746 1.429875 2.468684 0.000000 5.355561 2.400785 2.467812 2.419800 9.108908 4.260021 9.607724 10.171745 11.021705 11.527924 11.982218 7.760817 6.674246 5.289036 2.841943 2.464803 2.467215 0.000000 5.393837 3.715999 1.379393 2.860050 8.656043 3.720688 8.960773 9.852048 10.333249 11.134955 11.423108 7.401280 6.176932 4.988474 2.452345 1.410079 2.853237 1.439524 0.000000 4.266146 2.823915 3.740305 3.714074 8.296139 3.755696 8.970872 9.234197 10.397530 10.628506 11.223874 6.903497 5.968197 4.474253 2.436179 2.820921 1.399829 1.422019 2.460991 0.000000 6.734381 1.380746 2.872854 1.283106 10.566349 5.723158 11.065800 11.606914 12.482955 12.975931 13.443004 9.206413 8.137794 6.740803 4.305946 3.788605 3.820916 1.464578 2.494263 2.536684 0.000000 8.535540 1.496382 5.168766 2.731825 12.613547 7.943687 13.241153 13.525644 14.676797 14.937848 15.533770 11.209487 10.265449 8.789345 6.533981 6.204540 5.720109 3.771736 4.940784 4.320287 2.446810 0.000000 8.943076 2.430494 6.558781 4.227954 13.149393 8.732300 13.906414 13.934795 15.344647 15.366936 16.085785 11.728448 10.912576 9.393346 7.370982 7.284635 6.331455 4.822219 6.142385 4.981199 3.717171 1.528606 0.000000 10.488272 3.821727 7.690931 5.186417 14.692427 10.236312 15.435825 15.475868 16.877396 16.910947 17.627278 13.269319 12.445823 10.929987 8.858553 8.675939 7.861383 6.215282 7.455752 6.497167 4.968690 2.534166 1.545428 0.000000 5.112928 11.220899 8.985281 11.069177 2.120458 4.766946 1.105577 3.404470 2.176764 3.927563 3.498412 2.676164 2.734080 4.201812 6.170452 6.814518 7.139995 8.983816 8.219909 8.476442 10.434625 12.690231 13.450535 14.965754 0.000000 5.559813 11.881326 9.963440 11.902683 2.157532 5.661416 1.124011 2.749929 2.186861 3.362014 2.835938 2.783108 3.621155 4.910972 7.004667 7.768479 7.797803 9.761073 9.125574 9.136656 11.197238 13.349230 14.011573 15.528246 1.794334 0.000000 4.671685 11.702322 10.960564 12.372152 2.112152 6.162712 3.397810 1.105864 3.928557 2.184644 3.501385 2.627899 3.952359 4.824496 7.356807 8.570426 7.572206 9.977830 9.802797 8.931729 11.383950 13.178616 13.483040 15.018901 4.218034 3.745101 0.000000 5.339526 12.182750 11.121801 12.680900 2.163331 6.449332 2.751784 1.123157 3.354462 2.182375 2.824064 2.774973 4.268598 5.268098 7.691087 8.783167 8.063853 10.353547 10.052580 9.418817 11.768404 13.656295 14.052698 15.581587 3.755354 2.570655 1.795383 0.000000 7.407077 13.726102 11.396988 13.549517 3.449430 7.277346 2.176456 3.925431 1.107216 3.500430 2.196699 4.642571 5.129734 6.631777 8.681333 9.292498 9.625334 11.491067 10.697523 10.973570 12.938904 15.196132 15.940649 17.459775 2.511385 2.484853 4.970345 4.161526 0.000000 6.683715 13.204819 11.120025 13.168262 2.772127 6.784032 2.167985 3.348339 1.107245 2.815704 2.180423 4.115199 4.478759 6.001072 8.197091 8.925402 9.047129 11.028503 10.327798 10.418861 12.487063 14.687862 15.363582 16.894977 2.471828 3.094737 4.164086 4.045860 1.787925 0.000000 6.475451 13.462933 12.179280 13.875338 2.764579 7.453919 3.341936 2.167312 2.814118 1.107180 2.181736 4.093938 5.013761 6.285455 8.787829 9.827288 9.263077 11.550537 11.159035 10.653081 12.995460 14.953849 15.380049 16.923226 4.154054 4.046351 2.481584 3.091539 3.838174 2.646703 0.000000 7.108386 14.145596 13.069570 14.677349 3.449012 8.297509 3.929141 2.175960 3.500573 1.107054 2.196786 4.623162 5.899019 7.063788 9.597334 10.697405 9.970148 12.318704 12.004960 11.350290 13.750758 15.630174 15.979791 17.517821 4.972078 4.174223 2.521397 2.482766 4.357718 3.837814 1.787924 0.000000 8.193443 15.043135 13.248265 15.193770 3.948358 8.727195 3.507037 3.505062 2.193872 2.195157 1.106395 5.397941 6.307119 7.754220 10.132734 10.987083 10.826766 12.967281 12.378514 12.223467 14.430989 16.538003 17.096500 18.639578 4.343153 3.850664 4.350548 3.839325 2.560145 2.502835 2.507903 2.560482 0.000000 7.490388 14.243787 12.548454 14.430108 3.382711 8.053474 2.833556 2.826267 2.181693 2.181143 1.110067 4.609089 5.737968 7.085034 9.420138 10.293370 10.075492 12.206875 11.656910 11.452304 13.654567 15.727420 16.273693 17.806590 3.840449 2.668985 3.837994 2.651806 2.500030 3.093662 3.094393 2.501048 1.781540 0.000000 2.490798 9.510825 8.760667 10.127610 2.110078 3.999124 3.406983 2.562512 4.608413 4.001237 4.875897 1.104439 2.146897 2.635540 5.130757 6.377888 5.350016 7.737421 7.575991 6.720610 9.148600 10.995530 11.380314 12.922452 3.720886 3.715799 2.251491 2.930235 5.519485 4.807564 4.193721 4.635059 5.876776 5.150688 0.000000 3.223803 9.668828 8.421477 10.009208 2.168992 3.877604 2.713664 2.869936 4.186008 4.292162 4.649681 1.120600 2.190578 2.878646 5.076636 6.114734 5.574464 7.732703 7.369485 6.914091 9.151701 11.142029 11.674740 13.199528 2.948008 2.551791 3.176260 2.736057 4.828924 4.703228 4.796520 4.989887 5.743711 4.633270 1.787351 0.000000 3.330592 9.008746 6.925027 8.898185 2.886638 2.544476 2.936103 4.308615 4.276252 5.339627 5.403580 2.206177 1.106727 2.188319 3.950219 4.661514 4.957785 6.772234 6.060485 6.274548 8.227747 10.477894 11.254235 12.764830 2.224422 3.352783 4.683661 4.661549 4.735319 4.360015 5.444545 6.328504 6.332244 5.726266 3.081553 2.514346 0.000000 2.913018 9.164721 7.596914 9.332882 2.629089 3.011699 3.346211 3.923768 4.398059 4.859730 5.321855 2.150963 1.108383 2.155105 4.325239 5.275555 5.031582 7.091845 6.597310 6.388083 8.539338 10.646951 11.278007 12.807146 2.948555 4.118781 3.976252 4.628980 5.153514 4.153351 4.654120 5.824584 6.157313 5.903250 2.531364 3.081875 1.782629 0.000000 3.220590 7.088021 4.780495 6.779627 4.922343 1.023067 5.088819 6.265336 6.415528 7.408483 7.561780 3.893017 2.513886 2.061837 2.073108 2.518629 3.381479 4.757804 3.926338 4.509227 6.187388 8.519408 9.425884 10.897513 4.311627 5.385647 6.433089 6.566593 6.800509 6.417430 7.446576 8.361238 8.485823 7.859963 4.411098 4.030004 2.160799 3.022468 0.000000 4.916310 5.824663 2.583203 4.903168 7.222369 2.654407 7.280281 8.557885 8.570395 9.708604 9.791946 6.157782 4.812961 4.052805 2.197985 1.095555 3.472035 3.445620 2.152422 3.916240 4.645670 7.091129 8.254759 9.599156 6.417587 7.485860 8.703159 8.797906 8.822884 8.553743 9.737217 10.663224 10.696627 10.048802 6.600283 6.160501 4.404820 5.229874 2.307299 0.000000 2.196121 4.884106 5.321436 5.855857 6.414280 2.743186 7.287300 7.216370 8.691488 8.625955 9.357130 5.014529 4.310366 2.786314 2.182981 3.449586 1.089892 3.460929 3.942930 2.179619 4.713550 6.358517 6.751366 8.296680 6.971331 7.494447 6.824411 7.433506 9.389655 8.732538 8.657428 9.287095 10.358141 9.604801 4.662434 5.125296 4.898581 4.737226 3.748236 4.368208 0.000000 4.713967 2.465810 4.625058 4.028080 8.906596 4.656205 9.694838 9.723482 11.121385 11.142911 11.846883 7.494598 6.694896 5.166637 3.433028 3.914689 2.163921 2.165085 3.445454 1.093877 2.748562 3.888597 4.244416 5.788453 9.284621 9.848020 9.317696 9.889051 11.755895 11.150232 11.165848 11.793087 12.852870 12.064796 7.170676 7.505806 7.116750 7.092458 5.488314 5.009883 2.517847 0.000000 9.005456 2.122738 5.133505 2.658407 13.026974 8.266110 13.630396 14.006062 15.024341 15.371980 15.946099 11.667323 10.617945 9.180635 6.857515 6.399078 6.162372 4.074217 5.086825 4.788324 2.700633 1.105496 2.201830 2.828788 13.019763 13.806973 13.671166 14.206688 15.530495 14.965711 15.323812 16.107559 16.920287 16.198853 11.485267 11.674118 10.798274 10.913738 8.774615 7.211074 6.865700 4.479364 0.000000 8.996639 2.121727 5.156680 2.687374 12.974001 8.268370 13.513239 13.900051 14.976936 15.334191 15.854985 11.553942 10.631900 9.180787 6.860367 6.409785 6.158154 4.081499 5.101085 4.784428 2.714299 1.105579 2.200948 2.820686 12.946524 13.543487 13.615238 13.959196 15.436887 15.050080 15.415107 16.031862 16.878282 15.985729 11.407222 11.389966 10.760293 11.099470 8.781188 7.225635 6.855991 4.467922 1.791827 0.000000 8.627764 2.647454 6.777757 4.615488 12.869089 8.569457 13.706336 13.631550 15.103369 15.028578 15.817587 11.482293 10.658736 9.143722 7.252208 7.287388 6.140709 4.880854 6.239315 4.856902 3.952629 2.161135 1.105855 2.188841 13.271079 13.886949 13.120072 13.821030 15.752959 15.060657 14.975359 15.631274 16.801976 16.067015 11.069567 11.525901 11.079050 10.931824 9.308064 8.288623 6.467845 4.040202 2.534286 3.101215 0.000000 8.605576 2.638931 6.789104 4.628803 12.803086 8.559962 13.578339 13.510350 15.044183 14.977182 15.713673 11.355115 10.660166 9.131391 7.243612 7.287092 6.124272 4.877660 6.242537 4.841349 3.955324 2.160685 1.105902 2.188373 13.187783 13.614695 13.048980 13.555400 15.649282 15.131559 15.055083 15.540684 16.747257 15.841032 10.976047 11.227495 11.030453 11.103589 9.303149 8.292153 6.444586 4.014793 3.101227 2.537777 1.778185 0.000000 10.915046 4.620102 8.660262 6.206489 15.158296 10.876049 15.976270 15.859873 17.413854 17.299481 18.089321 13.734125 12.991137 11.462430 9.534527 9.478248 8.435311 7.015461 8.322786 7.120705 5.867751 3.495825 2.193629 1.104015 15.565164 16.066896 15.341155 15.957249 18.041601 17.436306 17.309999 17.853381 19.101961 18.264510 13.310221 13.673349 13.382885 13.341170 11.597906 10.444151 8.750698 6.296923 3.839462 3.832497 2.531177 2.530102 0.000000 10.935971 4.163905 7.766915 5.236185 15.080269 10.570582 15.751886 15.877289 17.221971 17.336624 17.990404 13.637254 12.828744 11.323207 9.181002 8.907559 8.256685 6.483229 7.645113 6.883034 5.176868 2.804622 2.203400 1.105967 15.268281 15.777384 15.472284 15.920277 17.755355 17.293764 17.406408 17.948896 19.022208 18.114313 13.345173 13.485422 13.080809 13.264001 11.187562 9.785868 8.749345 6.250683 3.198008 2.639271 3.114925 2.553915 1.785011 0.000000 10.954899 4.170842 7.758831 5.226175 15.138118 10.579948 15.864504 15.982460 17.275555 17.382675 18.083209 13.745337 12.829108 11.334721 9.189467 8.909580 8.270439 6.487338 7.644275 6.895536 5.176523 2.806433 2.203998 1.105978 15.342305 16.015688 15.533891 16.149575 17.848921 17.233039 17.338543 18.029127 19.072161 18.314774 13.423949 13.737596 13.123675 13.121354 11.193387 9.784697 8.767928 6.268422 2.650365 3.188766 2.554777 3.115018 1.784871 1.787422 0.000000 7.333838 3.663299 1.024014 1.667873 10.543360 5.632349 10.753839 11.768070 12.098775 13.032502 13.250780 9.314953 8.068418 6.931035 4.402452 3.234827 4.666551 2.467707 1.950824 3.878155 2.305873 4.366761 5.825129 6.849743 9.952467 10.888730 11.746361 11.947599 12.382081 12.082775 13.052788 13.920308 14.190438 13.468422 9.521586 9.241685 7.858806 8.462255 5.708539 3.578744 5.742921 4.580518 4.267346 4.294211 6.123728 6.137665 7.857691 6.884687 6.874076 0.000000 C18H26N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:24,23,11,9,10,17,20,13,7,8,12,22,16,15,18,19,14,21,6,5,3,1,4,2/E:(4,5)(9,10)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:50O1OOO1NNCCCCCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s12;s1s6s13;s6;s15;s15;;s3s16s18;s17s18;s2s4s18;s2;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s20;s22;s22;s23;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7502642 0.0541625 0.0508366 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= 19306 NPrTT= 97602 LenC2= 13272 LenP2D= 40771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 263 263 264 264 264 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.00395491520 -1110.16479800643 -0.160843091233 -1110.28216783796 -0.117369831527 -1109.44630437870 0.835863459258 -1110.45760097909 -1.011296600389 -1110.52117702533 -0.063576046233 -1110.52554723999 -0.004370214664 -1110.52624666270 -0.000699422713 -1110.52628031580 -0.000033653101 -1110.52629366331 -0.000013347510 -1110.52635677679 -0.000063113473 -1110.52635699403 -0.000000217239 -1110.52635705718 -0.000000063155 -1110.52635734732 -0.000000290139 -1110.52635737177 -0.000000024446 -1110.52635737274 -0.000000000968 -1110.52635737294 -0.000000000208 -1110.52635737297 -0.000000000022 -1110.52635737 18 1.105095920908e+03 -6.393567243243e+03 2.276274799398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591640. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.70D+02 1.46D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.03D+02 2.33D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.07D-01 6.42D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.59D-04 2.16D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 89 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.62D-08 2.30D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.29D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.93D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 700 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.782 3.950 221.222 6.505 1.803 135.381 551.245 36.247 459.902 14.757 7.684 227.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4395.500S Mon Nov 6 22:29:23 2017 -18.81364 -18.77932 -18.77100 -18.74949 -14.05636 -13.98701 -10.03827 -10.01852 -9.98245 -9.97238 -9.95962 -9.92676 -9.92090 -9.91968 -9.91666 -9.91568 -9.91404 -9.91382 -9.90681 -9.90448 -9.89599 -9.89067 -9.89033 -9.88844 -1.01701 -0.96958 -0.96344 -0.93201 -0.87652 -0.84025 -0.78448 -0.73341 -0.72664 -0.71018 -0.68878 -0.68174 -0.67669 -0.64360 -0.61625 -0.58622 -0.57515 -0.55885 -0.55002 -0.54092 -0.52922 -0.52389 -0.50382 -0.48930 -0.47990 -0.45909 -0.44664 -0.44139 -0.43583 -0.42901 -0.41766 -0.40753 -0.40205 -0.40097 -0.39878 -0.39372 -0.39106 -0.38823 -0.37407 -0.37141 -0.36359 -0.36056 -0.35766 -0.34411 -0.34394 -0.34240 -0.33681 -0.33259 -0.32520 -0.32503 -0.30807 -0.30544 -0.30167 -0.30052 -0.29999 -0.29913 -0.27993 -0.27262 -0.27063 -0.26916 -0.26360 -0.24012 -0.21532 -0.21446 -0.20305 -0.16458 -0.09073 -0.04016 -0.03492 0.01426 0.03523 0.04121 0.07885 0.08128 0.08413 0.09130 0.09732 0.10339 0.10435 0.10614 0.11167 0.11237 0.12176 0.12285 0.12725 0.13418 0.13764 0.14531 0.14656 0.15047 0.15084 0.15705 0.16052 0.16448 0.16900 0.17174 0.17543 0.17858 0.18160 0.18832 0.19066 0.19328 0.19672 0.20081 0.20345 0.21204 0.21363 0.21597 0.21865 0.21952 0.22756 0.23238 0.23950 0.24097 0.24374 0.25546 0.26146 0.26346 0.26576 0.26812 0.26924 0.27397 0.27817 0.28164 0.29490 0.29921 0.30088 0.30192 0.30624 0.31673 0.32274 0.32574 0.32867 0.33462 0.34318 0.35051 0.35223 0.35755 0.36079 0.36319 0.36948 0.36983 0.37325 0.37943 0.38994 0.39736 0.40325 0.40466 0.41617 0.41974 0.42550 0.42893 0.43548 0.45034 0.45268 0.45568 0.45675 0.45858 0.46848 0.48021 0.48443 0.49806 0.49935 0.51137 0.51556 0.52250 0.54408 0.54989 0.55352 0.56076 0.56536 0.60604 0.61250 0.63137 0.65421 0.66577 0.67714 0.68970 0.71024 0.71719 0.73614 0.74445 0.77162 0.77748 0.79547 0.82120 0.82216 0.82858 0.83665 0.84255 0.84710 0.86648 0.87345 0.89882 0.90861 0.91966 0.93188 0.93744 0.94496 0.95058 0.96048 0.97244 0.98076 0.99381 1.00032 1.00423 1.00639 1.02053 1.03062 1.03301 1.03570 1.04749 1.06378 1.07528 1.09100 1.09378 1.10050 1.10563 1.11126 1.11496 1.13333 1.14592 1.16443 1.16707 1.17454 1.19543 1.20119 1.20413 1.21309 1.24632 1.28160 1.30967 1.33091 1.36891 1.38305 1.39246 1.42214 1.45568 1.47408 1.57517 1.65361 1.71636 1.75678 1.76314 22.26944 22.43134 22.48224 22.49432 22.49655 22.55765 22.57651 22.57803 22.58471 22.58738 22.61559 22.64019 22.65758 22.67272 22.67399 22.67458 22.71837 22.77527 31.48799 31.55536 41.50654 41.54488 41.54874 41.55247 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 O O O O N N 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 -0.244851 -0.273692 -0.414646 -0.342958 -0.075028 -0.464099 -0.345951 -0.368696 -0.399096 -0.390458 -0.398493 -0.331361 -0.571711 0.205644 0.552165 -0.613497 -0.368926 0.069934 0.200406 -0.329163 0.241071 -0.221479 -0.382523 -0.677300 0.201247 0.169403 0.218126 0.168949 0.192056 0.204486 0.205044 0.193325 0.214803 0.189365 0.256604 0.183665 0.217172 0.260584 0.312618 0.250204 0.310721 0.265717 0.226634 0.225608 0.218223 0.217991 0.227747 0.213370 0.213565 0.387484 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 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.244851 -0.273692 -0.027163 -0.342958 -0.075028 -0.151481 0.024699 0.018379 -0.002554 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8815 12.8199 19.5396 27.9767 46.2239 55.0626 61.8679 68.6518 77.3895 102.1663 113.5385 137.7712 152.2467 171.1653 184.7503 207.2314 214.4582 231.1258 241.3193 253.2634 278.8728 296.3946 299.5155 314.8782 352.0528 375.3975 391.8294 431.8057 441.7377 454.1491 456.1177 464.6827 519.7390 549.0020 570.5979 576.2563 615.4283 640.4887 673.0092 684.4734 699.6901 748.7408 756.7311 759.1139 770.2767 792.4828 801.1016 815.5307 852.2518 854.1013 855.6966 864.5544 875.2847 876.1129 879.2073 906.1013 911.1196 937.6295 957.5933 974.2033 993.1371 995.1591 1031.2981 1046.2112 1046.3216 1059.1386 1068.9976 1085.8525 1108.9853 1120.4520 1135.1499 1141.8456 1142.4368 1150.7788 1151.5475 1159.9111 1181.9342 1204.3715 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