Gaussian 09 GINC-KIMIK2072 CBGUSER 000066843 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5099.inp" -scrdir="/scratch/" chk=000066843.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066843 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 4 40 8 41 21 45 5 6 10 8 9 14 7 13 22 11 15 23 12 24 11 25 26 12 27 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 42 21 43 21 44 1.4421 0.9671 1.4154 0.9715 1.3603 0.9726 1.5512 1.5351 1.5292 1.5431 1.5352 1.5549 1.5632 1.5328 1.0977 1.5544 1.5282 1.0989 1.5438 1.0962 1.542 1.096 1.0976 1.5455 1.0952 1.0955 1.0969 1.0964 1.0955 1.0962 1.526 1.0956 1.0975 1.0964 1.093 1.0946 1.4125 1.4064 1.5093 1.0976 1.0968 1.4061 1.3965 1.0858 1.3916 1.0882 1.3888 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 8 21 1 1 1 5 5 6 4 4 4 8 8 9 4 4 4 7 7 13 6 6 6 11 11 15 2 2 2 5 5 12 5 5 5 11 11 25 4 4 4 12 12 27 7 7 7 9 9 29 8 8 8 10 10 31 6 6 6 16 16 33 5 5 5 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 41 45 5 6 10 6 10 10 8 9 14 9 14 14 7 13 22 13 22 22 11 15 23 15 23 23 5 12 24 12 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 42 42 21 43 43 21 44 44 19 20 20 111.2538 108.9402 108.9211 109.2722 108.1375 106.4078 110.9204 102.575 119.1274 100.0638 108.8494 114.7365 115.0224 109.5022 108.6535 109.6721 113.6158 108.9208 108.5304 109.2375 106.7602 111.5329 111.1495 108.8498 114.7305 106.7368 103.2675 113.1162 111.6738 107.3153 103.7603 111.2047 109.7861 111.5513 111.6639 110.0358 109.5452 108.8313 104.9765 103.9689 112.645 111.6833 110.2385 110.1143 108.158 114.3567 109.5544 110.0436 109.6429 106.988 105.8927 106.5931 112.7807 109.647 110.6362 110.4415 106.7767 109.661 111.0796 110.3373 108.91 109.8422 106.9625 110.6987 112.8623 112.6303 106.3496 107.1304 106.7848 120.5885 121.0956 118.188 113.7881 109.0958 108.5889 107.9159 109.8067 107.4588 122.3481 119.8772 117.7325 121.2902 121.1587 117.5497 120.8373 119.7894 119.3732 120.0972 119.1616 120.7407 120.1642 120.17 119.6651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 40 40 40 41 41 41 45 45 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 4 4 4 13 13 13 22 22 22 4 4 4 7 7 7 22 22 22 6 6 6 15 15 15 23 23 23 6 6 11 11 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 42 42 17 17 43 43 18 18 44 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 8 8 8 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 10 5 12 24 19 20 8 9 14 8 9 14 8 9 14 7 13 22 7 13 22 7 13 22 12 27 28 12 27 28 12 27 28 2 12 24 2 12 24 2 12 24 11 25 26 11 25 26 11 25 26 35 36 37 35 36 37 35 36 37 11 15 23 11 15 23 11 15 23 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 17 18 17 18 17 18 10 31 32 10 31 32 10 31 32 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 17 38 39 17 38 39 17 38 39 16 19 16 19 20 42 20 42 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 19 -59.883 60.9531 -169.9667 73.0603 -43.5518 -163.9132 -179.9363 -0.2263 -64.7175 56.2475 178.2124 176.1577 -62.8774 59.0875 47.9009 168.8659 -69.1693 -59.0149 62.6307 -178.5159 60.7901 -177.5644 -58.711 179.4646 -58.8898 59.9636 78.4559 -40.886 -162.8414 -36.2658 -155.6077 82.4369 -159.1612 81.4969 -40.4585 -161.9161 -40.7202 77.2383 81.6631 -157.141 -39.1825 -41.0051 80.1908 -161.8507 56.294 -66.6565 177.1865 167.5864 44.6359 -71.5211 -69.2916 167.7579 51.6009 -179.4613 -60.3905 60.628 68.9908 -171.9384 -50.9199 -57.39 61.6807 -177.3008 -52.3074 178.2826 65.198 -176.9548 53.6352 -59.4494 66.9992 -62.4108 -175.4953 171.729 51.295 -67.1507 -65.9918 173.5742 55.1285 51.6449 -68.7891 172.7652 48.1645 -75.366 168.5992 175.6656 52.1351 -63.8997 -70.6089 165.8605 49.8258 -23.3537 160.831 -151.0494 33.1353 93.2066 -82.6087 141.2725 19.6714 -99.1674 19.1134 -102.4877 138.6735 -99.8239 138.575 19.7362 -50.6171 72.8658 -172.7367 73.5347 -162.9825 -48.585 -172.2101 -48.7272 65.6703 10.6526 133.6055 -108.391 131.6215 -105.4256 12.5779 -109.1205 13.8325 131.836 46.0829 -74.4719 168.6946 167.8263 47.2714 -69.5621 -75.3355 164.1096 47.2761 3.946 -178.468 179.8807 -2.5333 178.0744 -1.4955 2.1613 -177.4085 -15.245 167.1197 105.9701 -71.6651 -137.1853 45.1795 1.4713 -178.6382 179.1674 -0.9421 -0.6731 179.5743 178.9118 -0.8408 179.7716 0.0601 -0.1194 -179.8309 179.8221 -0.4665 -0.4293 179.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13684 LenP2D= 44330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00251 0.00449 0.00524 0.00600 0.00684 0.01036 0.01086 0.01217 0.01444 0.01522 0.01605 0.01733 0.02069 0.02080 0.02098 0.02181 0.02190 0.02216 0.02221 0.02288 0.02606 0.03018 0.03407 0.03646 0.03846 0.04014 0.04409 0.04416 0.04484 0.04655 0.04781 0.04893 0.05051 0.05112 0.05159 0.05254 0.05300 0.05431 0.05549 0.05577 0.05758 0.05878 0.05953 0.06411 0.06954 0.07145 0.07309 0.07725 0.07900 0.07914 0.08154 0.08413 0.08470 0.09069 0.09594 0.10058 0.11347 0.11571 0.12045 0.13671 0.13956 0.15107 0.15611 0.15963 0.16000 0.16002 0.16013 0.16027 0.16131 0.16278 0.16454 0.16644 0.17978 0.18896 0.19975 0.20653 0.21597 0.22221 0.23153 0.24248 0.24618 0.24819 0.25977 0.26307 0.27031 0.27141 0.27414 0.27799 0.27894 0.28532 0.28789 0.29246 0.29885 0.30086 0.30824 0.32412 0.33700 0.33956 0.33957 0.33966 0.34022 0.34035 0.34050 0.34086 0.34094 0.34136 0.34138 0.34174 0.34193 0.34215 0.34218 0.34341 0.34465 0.34907 0.35049 0.35276 0.35317 0.39548 0.41292 0.42090 0.44050 0.45780 0.46139 0.47017 0.51400 0.52896 0.53117 0.54393 RFO step: Lambda=-2.76940435D-07. 1 2 3 0.00106001 0.00000232 0.00000000 0.00000218 0.00000017 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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-0.00033 -0.00019 -0.00055 -0.00028 -0.00012 -0.00017 -0.00012 -0.00015 -0.00019 -0.00014 -0.00011 -0.00016 -0.00011 -0.00015 -0.00005 -0.00011 -0.00001 0.00008 -0.00012 0.00004 -0.00016 0.00030 0.00020 0.00022 0.00012 0.00025 0.00015 0.00001 -0.00008 0.00011 0.00002 -0.00007 0.00001 0.00013 0.00021 -0.00004 -0.00004 0.00005 0.00005 0.00007 0.00007 -0.00002 -0.00002 2.83233 1.87197 2.77400 1.87285 2.66191 1.86934 2.96726 2.91766 2.91850 2.95568 2.91983 2.93690 2.95613 2.91514 2.09758 2.94668 2.90856 2.11211 2.96046 2.08095 2.94008 2.09787 2.09090 2.95838 2.08270 2.08822 2.09241 2.09089 2.09453 2.08235 2.91319 2.09069 2.09133 2.09008 2.08174 2.08939 2.70120 2.67983 2.88736 2.09856 2.09185 2.67142 2.66482 2.06817 2.66210 2.07040 2.67167 2.07467 1.90172 1.89800 1.93171 1.90921 1.91271 1.77907 1.94898 1.81294 2.08850 1.74523 1.90540 1.96710 2.03521 1.89423 1.91330 1.91691 1.99005 1.87791 1.90757 1.88714 1.88120 1.96381 1.93446 1.85794 1.98591 1.86368 1.84797 2.01048 1.99132 1.80800 1.81731 1.91103 1.92696 1.94512 1.92072 1.92037 1.91999 1.91269 1.84222 1.82026 1.91956 1.93003 1.95777 1.95173 1.88458 1.98117 1.90163 1.91476 1.92181 1.88727 1.85284 1.85872 1.91698 1.93045 1.94077 1.95063 1.86709 1.92053 1.92947 1.90418 1.91100 1.93467 1.86337 1.90632 1.96597 1.96159 1.86820 1.88758 1.87031 2.11327 2.10956 2.05954 1.98309 1.90134 1.92641 1.88925 1.90954 1.84900 2.12912 2.09184 2.06203 2.13357 2.08968 2.05993 2.11235 2.10236 2.06848 2.07620 2.09869 2.10829 2.04284 2.14748 2.09286 -1.15653 0.98559 -3.06808 1.26575 -0.83533 -2.93096 -3.13779 0.00116 -1.08809 1.05644 -3.09627 3.07474 -1.06392 1.06656 0.80077 2.94530 -1.20741 -1.09902 1.04853 3.13391 1.01932 -3.11632 -1.03095 3.14071 -0.99493 1.09044 1.39796 -0.70458 -2.78447 -0.58624 -2.68877 1.51453 -2.77373 1.40692 -0.67297 -2.89418 -0.70025 1.36039 1.33883 -2.75043 -0.68979 -0.83130 1.36263 -2.85992 0.97971 -1.15521 3.10512 2.93995 0.80502 -1.21783 -1.18286 2.96539 0.94255 3.10838 -1.10141 1.01344 1.19207 -3.01772 -0.90287 -1.04879 1.02461 3.13945 -0.90725 3.13012 1.12844 -3.10262 0.93475 -1.06694 1.13726 -1.10856 -3.11025 2.98511 0.87209 -1.17197 -1.14545 3.02471 0.98066 0.90160 -1.21142 3.02771 0.86286 -1.28542 2.97625 3.08155 0.93328 -1.08824 -1.16939 2.96552 0.94400 -0.40700 2.77873 -2.64087 0.54486 1.60092 -1.49653 2.56343 0.46010 -1.59686 0.35743 -1.74591 2.48032 -1.69223 2.48763 0.43067 -0.90339 1.23376 -3.03214 1.23196 -2.91408 -0.89679 -3.03324 -0.89609 1.12120 0.14040 2.22836 -1.96961 2.21715 -1.97808 0.10714 -1.94575 0.14221 2.22743 0.78242 -1.32515 2.93479 2.90647 0.79891 -1.22434 -1.32546 2.85016 0.82691 0.06375 -3.09964 -3.12076 -0.00096 3.10042 -0.03919 0.00165 -3.13797 -0.24989 2.91315 1.86447 -1.25569 -2.41145 0.75158 -0.00022 3.13958 3.12040 -0.02298 -0.00111 -3.14117 3.13853 -0.00152 3.13981 0.00078 -0.00002 -3.13905 -3.13899 -0.00012 0.00105 3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000020 0.006726 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.595784e-07 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 4 40 8 41 21 45 5 6 10 8 9 14 7 13 22 11 15 23 12 24 11 25 26 12 27 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 42 21 43 21 44 1.499 0.9905 1.4682 0.991 1.4088 0.9892 1.5701 1.5439 1.5444 1.5639 1.5451 1.5542 1.5643 1.5426 1.11 1.5593 1.539 1.1175 1.5665 1.1011 1.5558 1.1102 1.1064 1.5654 1.1021 1.105 1.1072 1.1064 1.1083 1.1019 1.5415 1.1063 1.1066 1.106 1.1016 1.1056 1.4295 1.418 1.5279 1.1105 1.1069 1.4136 1.4102 1.0944 1.4087 1.0956 1.4137 1.0978 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 8 21 1 1 1 5 5 6 4 4 4 8 8 9 4 4 4 7 7 13 6 6 6 11 11 15 2 2 2 5 5 12 5 5 5 11 11 25 4 4 4 12 12 27 7 7 7 9 9 29 8 8 8 10 10 31 6 6 6 16 16 33 5 5 5 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 41 45 5 6 10 6 10 10 8 9 14 9 14 14 7 13 22 13 22 22 11 15 23 15 23 23 5 12 24 12 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 42 42 21 43 43 21 44 44 19 20 20 108.9593 108.7327 110.6617 109.405 109.5788 101.9202 111.6683 103.8716 119.6744 100.0043 109.1904 112.6855 116.6105 108.5298 109.6153 109.821 114.0129 107.6058 109.2994 108.1278 107.788 112.5071 110.8448 106.4423 113.7822 106.7913 105.8859 115.1751 114.085 103.5815 104.1241 109.5215 110.4176 111.4623 110.072 110.0241 110.0008 109.5913 105.521 104.2938 109.9856 110.5801 112.1726 111.8293 107.9741 113.5227 108.9553 109.7086 110.1121 108.1291 106.1509 106.4998 109.8516 110.6019 111.1955 111.7603 106.9668 110.0421 110.5509 109.0954 109.4892 110.8567 106.7588 109.2284 112.6361 112.3859 107.0472 108.1519 107.1589 121.0797 120.8683 118.0054 113.6262 108.9447 110.3709 108.2388 109.4091 105.9416 121.9881 119.8516 118.1488 122.2436 119.732 118.0244 121.0226 120.4685 118.5088 118.9533 120.2406 120.806 117.0459 123.0306 119.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 40 40 40 41 41 41 45 45 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 8 8 8 9 9 9 4 4 4 13 13 13 22 22 22 4 4 4 7 7 7 22 22 22 6 6 6 15 15 15 23 23 23 6 6 11 11 23 23 2 2 2 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 42 42 17 17 43 43 18 18 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 8 8 8 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 10 5 12 24 19 20 8 9 14 8 9 14 8 9 14 7 13 22 7 13 22 7 13 22 12 27 28 12 27 28 12 27 28 2 12 24 2 12 24 2 12 24 11 25 26 11 25 26 11 25 26 35 36 37 35 36 37 35 36 37 11 15 23 11 15 23 11 15 23 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 17 18 17 18 17 18 10 31 32 10 31 32 10 31 32 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 17 38 39 17 38 39 17 38 39 16 19 16 19 20 42 20 42 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 -65.8804 56.8562 -175.4012 72.6308 -47.7309 -167.8044 -179.7918 0.0564 -62.3417 60.5463 -177.3977 176.1748 -60.9373 61.1188 45.8716 168.7596 -69.1844 -62.9488 60.088 179.5763 58.4341 -178.5291 -59.0408 179.988 -56.9752 62.513 80.1099 -40.3592 -159.5226 -33.587 -154.056 86.7806 -158.928 80.6029 -38.5605 -165.787 -40.1072 77.9848 76.7156 -157.6046 -39.5126 -47.612 78.0678 -163.8402 56.0704 -66.2692 177.8569 168.4107 46.0711 -69.8028 -67.817 169.8434 53.9695 178.1203 -63.0741 58.0874 68.3231 -172.8712 -51.7098 -60.0638 58.7419 179.9034 -52.022 179.3067 64.6141 -177.7928 53.536 -61.1567 65.127 -63.5442 -178.2369 171.0653 49.9985 -67.1087 -65.6145 173.3187 56.2115 51.68 -69.3867 173.5061 49.44 -73.6546 170.5313 176.5622 53.4676 -62.3465 -66.9875 169.9179 54.1038 -23.3098 159.2216 -151.2915 31.2399 91.7308 -85.7378 146.8293 26.3088 -91.542 20.4621 -100.0583 142.0909 -97.0118 142.4677 24.6169 -51.7075 70.7497 -173.6812 70.6731 -166.8697 -51.3006 -173.7443 -51.2871 64.282 8.0541 127.7061 -112.8352 127.0469 -113.301 6.1577 -111.4722 8.1799 127.6385 44.8362 -75.9159 168.1579 166.5371 45.785 -70.1412 -75.9367 163.3112 47.385 3.6612 -177.5932 -178.7997 -0.0542 177.6364 -2.2386 0.092 -179.783 -14.3344 166.8996 106.8137 -71.9524 -138.1802 43.0537 -0.0136 179.8891 178.7798 -1.3176 -0.06 -179.9766 179.8171 -0.0996 179.9002 0.047 -0.0043 -179.8575 -179.8549 -0.0109 0.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.163200 0.000000 8.317015 10.926545 0.000000 1.442120 3.663813 7.946258 0.000000 2.441873 2.469696 8.513440 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13224 0.85949 0.93642 0.91690 1.28637 1.18830 1.00236 0.46755 0.39775 0.25569 1.13224 0.85952 0.94063 0.89818 1.22708 1.22146 1.02944 0.44123 0.45020 0.22377 1.13223 0.85950 0.94652 0.88002 1.04055 1.14064 1.30630 0.26396 0.33017 0.51504 1.17442 0.81371 0.72997 0.58388 0.91650 0.90377 0.70690 0.01185 0.01156 -0.08742 1.17432 0.81380 0.71971 0.50094 0.87803 0.86846 0.84864 -0.06901 -0.03844 -0.09267 1.17427 0.81393 0.71695 0.60143 0.86967 0.86708 0.90420 0.01076 0.02736 0.14534 1.17428 0.81390 0.71797 0.58531 0.86586 0.86852 0.89990 0.06978 0.09261 0.12246 1.17439 0.81393 0.73857 0.56519 0.82719 0.82500 0.91728 0.06432 0.07078 0.21803 1.17424 0.81408 0.71854 0.65646 0.86647 0.90699 0.90668 0.10185 0.21373 0.22619 1.17422 0.81411 0.72205 0.64652 0.85467 0.90900 0.92774 0.10035 0.17484 0.28332 1.17425 0.81413 0.71954 0.63647 0.86835 0.87937 0.92461 0.10150 0.14621 0.24594 1.17426 0.81413 0.72316 0.61226 0.88549 0.87167 0.91964 0.14439 0.12727 0.24368 1.17422 0.81411 0.71825 0.65537 0.87424 0.89203 0.92144 0.09481 0.14987 0.22070 1.17419 0.81423 0.71969 0.73678 0.93181 0.92704 0.87064 0.30770 0.25364 0.16275 1.17432 0.81375 0.74681 0.44659 0.89749 0.91180 0.80092 -0.05057 -0.15847 0.16315 1.17420 0.81412 0.72274 0.64447 0.89028 0.89185 0.91988 0.13824 0.17326 0.21210 1.17436 0.81378 0.75335 0.41512 0.91970 0.90575 0.76956 -0.14558 -0.08780 0.17820 1.17433 0.81397 0.75016 0.54196 0.92096 0.93559 0.78000 0.01867 0.17707 0.25034 1.17426 0.81399 0.74289 0.56067 0.92434 0.92116 0.81798 0.12343 0.21619 0.25655 1.17426 0.81406 0.74083 0.54506 0.93071 0.90667 0.82957 0.17548 0.10155 0.27491 1.17437 0.81395 0.77742 0.26609 0.78051 0.97263 0.82119 -0.00798 -0.09625 0.16904 0.52169 0.23875 0.52098 0.26343 0.52194 0.19398 0.52179 0.26558 0.51680 0.23948 0.51591 0.24690 0.51956 0.24469 0.51855 0.24905 0.52131 0.27418 0.51903 0.26696 0.51795 0.23825 0.52069 0.25191 0.51711 0.24253 0.51248 0.24057 0.51736 0.23560 0.51796 0.25227 0.51697 0.25716 0.51761 0.24815 0.49798 0.17294 0.49882 0.16665 0.52266 0.24677 0.51622 0.22461 0.51959 0.26172 0.49402 0.15216 1.2992 1.0258 -1.2077 2.0491 -136.9032 -121.4659 -124.0663 15.9457 9.5833 4.1575 -9.4248 6.0126 3.4122 15.9457 9.5833 4.1575 124.2488 -2.4452 6.0005 51.6859 31.1926 -19.1945 -16.0617 8.0244 0.6551 -2.2341 -7505.3077 -1394.0163 -532.4910 717.5622 188.4122 34.1803 0.8046 1.3709 5.1842 -1394.2370 -1283.5344 -331.1234 -12.7293 -1.9606 -37.3378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234604 0.000000 8.485608 11.117707 0.000000 1.499004 3.767882 8.029503 0.000000 2.505190 2.560254 8.612125 1.570058 0.000000 2.486284 5.071260 6.524576 1.543875 2.576557 0.000000 2.984796 5.527803 5.796789 2.543340 3.015050 1.564341 0.000000 2.797139 1.468182 10.110539 2.400850 1.563925 3.828458 4.412861 0.000000 2.955517 3.335858 8.124861 2.539153 1.545113 3.027507 2.605467 2.645372 0.000000 2.363977 3.772365 9.120201 1.544360 2.452095 2.670092 3.996868 2.509453 3.829220 0.000000 3.517475 4.775298 6.605699 2.969447 2.562593 2.597356 1.559343 3.992686 1.555773 4.435233 0.000000 2.950865 2.546910 10.404519 2.455445 2.468918 3.893818 4.943736 1.566529 3.880405 1.565382 4.947103 0.000000 3.024127 6.337427 6.240468 2.588710 3.974292 1.542583 2.534132 4.983750 4.459808 3.216561 3.939683 4.691716 0.000000 3.901425 2.914133 8.630564 2.600511 1.554158 3.103579 3.678659 2.531036 2.532797 3.037468 3.096437 3.083465 4.522968 0.000000 4.382778 6.966176 4.258556 3.911731 4.439459 2.555223 1.539026 5.899289 3.984228 5.218694 2.595322 6.330302 2.928007 4.788906 0.000000 4.479921 7.562387 4.922575 3.925053 5.094758 2.526955 3.034558 6.298547 5.387924 4.584474 4.471386 6.073043 1.541467 5.348280 2.586819 0.000000 4.930435 7.818311 3.714602 4.412874 5.261577 2.894480 2.585222 6.656084 5.134239 5.438861 3.878522 6.775687 2.568692 5.494341 1.429466 1.527851 0.000000 5.487434 7.719524 3.746513 5.088009 5.319761 3.862238 2.572722 6.806838 4.522197 6.480212 2.988480 7.453092 4.341043 5.589944 1.418046 3.863685 2.440870 0.000000 6.318951 9.165533 2.402886 5.822280 6.615230 4.295029 3.878246 8.044135 6.394407 6.808832 5.017247 8.167100 3.858410 6.730962 2.460367 2.523992 1.413634 2.799081 0.000000 6.769280 9.084791 2.480786 6.356570 6.667712 5.008947 3.883046 8.173750 5.920964 7.672312 4.376188 8.741811 5.220016 6.815241 2.476546 4.369139 2.842472 1.410194 2.443289 0.000000 7.119153 9.733726 1.408792 6.660082 7.223063 5.176354 4.389679 8.716463 6.730567 7.807509 5.224206 9.051337 5.017155 7.311368 2.851350 3.834832 2.456700 2.432539 1.408688 1.413668 0.000000 3.431611 5.163202 6.445000 2.156905 2.776389 1.109975 2.181676 4.112106 3.381543 2.932748 2.862300 4.113438 2.158185 2.693577 2.805013 2.669074 3.010540 4.011879 4.284032 5.048659 5.153015 0.000000 2.607482 5.776565 6.169925 2.775521 3.415219 2.164650 1.117537 4.567970 2.872601 4.234402 2.165013 5.118295 2.734466 4.424772 2.135194 3.431344 3.066721 3.009982 4.302756 4.274361 4.793757 3.078472 0.000000 2.550382 2.031593 10.371177 2.767698 2.193015 4.209843 4.576721 1.101148 2.767412 3.071347 4.188227 2.206829 5.251205 3.474327 6.113577 6.638205 6.940705 6.968395 8.334728 8.361996 8.964829 4.728321 4.468363 0.000000 2.642202 3.604199 8.521136 2.829475 2.190256 3.480776 2.947499 2.814003 1.110158 4.114229 2.198719 4.075785 4.705796 3.496810 4.370482 5.757992 5.527210 4.885915 6.795897 6.291572 7.125292 4.102518 2.774758 2.484476 0.000000 3.971907 3.167469 8.738001 3.509129 2.186846 4.021532 3.548479 2.986641 1.106422 4.628078 2.190653 4.404146 5.504396 2.723042 4.776492 6.351403 5.995485 5.089959 7.178299 6.446831 7.377168 4.188804 3.879331 3.155619 1.764650 0.000000 2.425830 4.637956 9.329409 2.182466 3.393189 3.103164 4.441565 3.321360 4.617786 1.102107 5.138422 2.228733 3.138544 4.121762 5.576389 4.577417 5.619002 6.908789 6.958383 8.042037 8.056297 3.555912 4.477843 3.619221 4.711515 5.506143 0.000000 3.330540 4.248254 8.956346 2.192224 2.923847 2.823790 4.295277 3.209112 4.352385 1.105010 4.753734 2.226627 3.307555 2.939235 5.310481 4.426434 5.365160 6.586010 6.655630 7.680117 7.703186 2.677961 4.759693 3.978484 4.853665 5.072170 1.785303 0.000000 4.351313 4.996010 6.432349 3.479729 2.902089 2.944963 2.186129 4.405761 2.197959 4.777656 1.107224 5.296054 4.326445 2.839721 2.788176 4.622214 3.963624 3.033863 4.973628 4.280411 5.109777 2.776335 3.077865 4.823756 3.105903 2.477185 5.596867 4.858516 0.000000 4.190483 5.473309 6.522601 3.931872 3.501013 3.542664 2.195295 4.789161 2.171580 5.438826 1.106403 5.876669 4.719976 4.099605 2.867917 5.125352 4.282336 2.777459 5.247144 4.122752 5.191773 3.888740 2.451367 4.803774 2.453465 2.529526 6.075760 5.829617 1.769634 0.000000 4.009186 2.615377 10.949692 3.272499 3.056560 4.552161 5.677542 2.204881 4.536009 2.221096 5.578219 1.108298 5.377948 3.140842 6.986389 6.643386 7.379909 8.091597 8.731656 9.345011 9.624769 4.521339 6.003325 3.045147 4.902045 4.889427 2.935603 2.381524 5.736315 6.555213 0.000000 3.182169 3.074873 11.157591 3.165865 3.359922 4.642535 5.656788 2.209767 4.610919 2.223426 5.745305 1.101929 5.231906 4.158557 7.071119 6.700241 7.481857 8.216633 8.882495 9.513698 9.804311 5.017010 5.644429 2.379427 4.570444 5.150745 2.392350 3.011469 6.220690 6.596761 1.776329 0.000000 3.284278 6.368968 7.087756 2.780891 4.250989 2.191271 3.504805 5.018957 5.053992 2.826489 4.770570 4.382963 1.106322 4.697314 3.984066 2.176692 3.500227 5.401565 4.684954 6.244175 5.937105 2.563657 3.712272 5.367174 5.317598 6.072370 2.538120 2.770551 5.091459 5.645594 4.969795 4.847130 0.000000 2.740704 6.612973 6.479338 2.889733 4.324804 2.172814 2.724049 5.189265 4.620617 3.618617 4.177073 4.975669 1.106638 5.175769 3.193681 2.194411 2.969261 4.512489 4.190866 5.405920 5.266069 3.072651 2.453627 5.224751 4.604783 5.717348 3.331545 3.990457 4.795028 4.786890 5.817028 5.332903 1.776128 0.000000 4.684897 2.647704 9.284548 3.547236 2.184197 4.109580 4.430945 2.824813 2.762477 3.979744 3.499234 3.671631 5.578982 1.105966 5.519409 6.363555 6.363095 6.118756 7.544730 7.344854 7.980949 3.715973 5.145967 3.719235 3.727417 2.489339 5.072088 3.934365 3.139602 4.331748 3.591489 4.686366 5.796080 6.181651 0.000000 4.288907 3.987723 7.683858 2.910936 2.224127 2.824750 3.262047 3.514386 2.801877 3.560678 2.767454 3.982545 4.226050 1.101583 4.085770 4.757315 4.746671 4.822200 5.881102 5.949704 6.406577 2.143961 4.204879 4.365084 3.859522 3.055819 4.569349 3.288330 2.208525 3.777940 4.074774 5.059013 4.531466 4.995178 1.775097 0.000000 4.235148 3.078834 9.182598 2.870218 2.224107 3.475273 4.407116 2.734458 3.515532 2.717408 4.089747 2.731198 4.675253 1.105632 5.463632 5.535754 5.942336 6.401148 7.174835 7.564718 7.901127 2.955041 5.135672 3.802552 4.373036 3.759411 3.796448 2.335954 3.832548 5.136662 2.473344 3.825173 4.590129 5.415878 1.790942 1.776105 0.000000 5.076429 7.670628 5.160003 4.240999 5.296883 2.893185 3.645982 6.503361 5.772031 4.668072 4.892517 6.159687 2.172727 5.241311 3.202023 1.110476 2.151630 4.399951 2.883529 4.813668 4.186900 2.604167 4.262969 7.006245 6.305486 6.652586 4.760072 4.246144 4.815014 5.656129 6.556233 6.873891 2.412667 3.086257 6.256770 4.569241 5.278060 0.000000 5.092867 8.483020 4.958919 4.760994 6.052605 3.485636 3.937783 7.159096 6.341800 5.297636 5.443109 6.825007 2.188447 6.397031 3.388902 1.106922 2.164168 4.543688 2.703461 4.837690 4.075249 3.736260 4.112168 7.419233 6.597726 7.343639 5.083984 5.178739 5.670682 6.010816 7.430749 7.336566 2.588499 2.465587 7.430319 5.849144 6.531474 1.770214 0.000000 0.990508 4.571939 8.068558 2.047662 2.724676 2.640166 2.570732 3.248165 2.614176 3.249850 3.019773 3.761683 3.272990 4.172484 3.962649 4.557323 4.711864 4.901758 6.051762 6.208073 6.694268 3.651055 1.945457 2.858701 2.086251 3.643919 3.391802 4.137374 4.003796 3.484257 4.800203 4.032621 3.810447 2.853020 4.854968 4.442585 4.722746 5.278073 5.177023 0.000000 4.766943 0.990988 11.223608 4.027414 2.846377 5.225721 5.836055 2.017954 3.829009 3.819487 5.111796 2.646641 6.490369 2.676494 7.187618 7.632428 7.948588 7.971595 9.264909 9.288019 9.869391 5.116797 6.239258 2.858714 4.309868 3.633789 4.765246 4.042609 5.138881 5.907135 2.314292 3.330043 6.431852 6.913880 2.335172 3.753215 2.578816 7.596251 8.583032 5.192418 0.000000 5.547413 7.391394 4.627851 5.220240 5.172259 4.239321 2.775652 6.611516 4.111214 6.696565 2.638347 7.469394 4.982278 5.499688 2.178986 4.759103 3.438376 1.094427 3.893333 2.153299 3.414555 4.432354 3.121592 6.704148 4.426837 4.509251 7.213431 6.897183 2.738746 2.075823 8.117526 8.227955 6.039596 5.087691 5.858354 4.824393 6.434438 5.297563 5.497776 4.854403 7.709054 0.000000 6.947546 9.906453 2.588706 6.443962 7.369049 4.925657 4.766064 8.743758 7.302432 7.253962 5.992308 8.698259 4.215419 7.436023 3.457796 2.720071 2.183872 3.894504 1.095583 3.426345 2.158229 4.864807 5.157126 9.066678 7.704630 8.123524 7.297453 7.014680 5.931499 6.295420 9.223514 9.379850 4.857158 4.571333 8.308828 6.593036 7.753203 2.894645 2.541568 6.783465 9.957300 4.988626 0.000000 7.639206 9.744956 2.754127 7.261483 7.426420 5.984486 4.752424 8.926903 6.528841 8.626205 4.997738 9.612764 6.286412 7.546764 3.465465 5.466927 3.940240 2.180187 3.443406 1.097813 2.189350 6.009353 5.094198 9.082803 6.875290 6.922671 9.038952 8.654564 4.855891 4.551196 10.209021 10.394124 7.322101 6.433743 7.959452 6.679574 8.361780 5.888079 5.914089 7.005263 9.967703 2.477365 4.336792 0.000000 9.036682 11.515562 0.989168 8.603864 9.058336 7.137781 6.250196 10.575524 8.429502 9.777719 6.882600 10.990228 6.994340 9.070478 4.731808 5.757222 4.437970 3.938239 3.241187 2.541688 1.986595 7.062871 6.605471 10.808270 8.813351 8.953977 10.042836 9.648510 6.682858 6.659713 11.541857 11.760746 7.895172 7.198892 9.635746 8.114593 9.700495 6.019401 5.860553 8.541341 11.645460 4.645451 3.559872 2.393586 0.000000 0.8094083 0.1647205 0.1488396 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= 249 250 250 250 251 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13639 LenP2D= 44029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.317464698651 -924.449316032219 -0.131851333568 -924.742969132523 -0.293653100304 -924.749587343289 -0.006618210766 -924.757021077620 -0.007433734331 -924.757792799721 -0.000771722101 -924.757843959401 -0.000051159680 -924.757850930804 -0.000006971403 -924.758127859246 -0.000276928442 -924.758134222810 -0.000006363564 -924.758133055468 0.000001167341 -924.758134518037 -0.000001462569 -924.758134548796 -0.000000030759 -924.758134549551 -0.000000000756 -924.758134549664 -0.000000000113 -924.758134549682 -0.000000000017 -924.758134549696 -0.000000000015 -924.758134550 17 9.212810398150e+02 -5.752408729572e+03 2.108160233981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 5.11141747e-01 4.03561429e-01 -4.75150573e-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 8 8 8 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 -0.020248635 -0.024282240 0.016705155 -0.023462633 0.028555110 0.007270594 0.028300104 -0.017175196 -0.009123141 0.014951502 0.004348202 -0.021254175 0.004507287 0.012297136 0.000919608 0.004794695 -0.002745379 0.007430641 -0.002650258 0.003062178 -0.008926052 0.006145424 -0.011978231 -0.003855178 0.002574920 0.001368732 -0.004294671 -0.003542184 -0.007239814 0.004544256 0.004321818 0.000568298 0.000262990 -0.001751054 -0.011553749 0.009626501 -0.000092697 0.000687120 -0.000530760 0.000558319 -0.003038566 0.004261674 -0.008406914 0.002931853 0.001245130 -0.001602152 -0.002121167 0.002546659 0.004668255 -0.002081253 -0.003816754 -0.000986060 0.002712108 -0.000155476 -0.001591710 -0.009467199 -0.001053992 -0.008630625 0.015302167 0.005965658 -0.015394298 -0.001627119 0.001763382 0.000337173 0.003165021 -0.006994168 -0.005623332 -0.004327441 0.010266793 -0.000316990 0.003877831 0.002190925 -0.003555840 -0.001522762 0.008560791 -0.002708331 0.004674025 -0.001758116 0.004735167 -0.004076482 0.002611316 0.005617481 -0.000972049 -0.004285273 0.002213568 0.000550073 -0.006346112 0.005051252 0.004432039 0.003534542 -0.004976568 0.003028428 -0.006124297 -0.003831386 -0.002419998 0.001868855 -0.004830853 -0.004993056 -0.001877871 -0.001993523 0.000674273 0.005866606 -0.003073609 0.005475742 0.001601588 0.005794829 -0.000742039 -0.000522050 -0.003140361 -0.006652631 -0.003748113 0.000129390 -0.003535747 -0.007350797 0.005520168 -0.004993588 -0.000282516 0.009728920 0.014193320 0.006696096 -0.002628463 -0.002723120 -0.015026982 -0.004792232 0.004519626 0.000903076 0.003061040 -0.004076979 -0.001029990 0.005550245 0.006458545 0.000857281 0.011269150 0.011463976 0.000856368 0.028555110 0.007853578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.773896033739 -924.773903735258 -0.000007701519 -924.773903551669 0.000000183590 -924.773903858600 -0.000000306932 -924.773903866428 -0.000000007828 -924.773903869088 -0.000000002660 -924.773903869392 -0.000000000304 -924.773903869390 0.000000000003 -924.773903869 8 9.200828434609e+02 -5.709077240662e+03 2.087256733785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 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 -18.790684 -18.752983 -18.751650 -9.964459 -9.951254 -9.937685 -9.913376 -9.913087 -9.907846 -9.907623 -9.906456 -9.904412 -9.902514 -9.898429 -9.898025 -9.896406 -9.895578 -9.891872 -9.890977 -9.890063 -9.889665 -0.967425 -0.924360 -0.917884 -0.788567 -0.767335 -0.736942 -0.718445 -0.691896 -0.674217 -0.659847 -0.643492 -0.618418 -0.608619 -0.570925 -0.559466 -0.553002 -0.529643 -0.514440 -0.508269 -0.484955 -0.472512 -0.454087 -0.442675 -0.433656 -0.423214 -0.414570 -0.402081 -0.395998 -0.389154 -0.380803 -0.374375 -0.370408 -0.360666 -0.359337 -0.356425 -0.349439 -0.344644 -0.336521 -0.333535 -0.322227 -0.319277 -0.317967 -0.311603 -0.298642 -0.293360 -0.290175 -0.286637 -0.281170 -0.276737 -0.272868 -0.267694 -0.260422 -0.251172 -0.219728 -0.217319 -0.202729 -0.190295 -0.038538 -0.023599 0.031995 0.037012 0.041437 0.073991 0.081870 0.085059 0.089268 0.094132 0.097355 0.101052 0.107967 0.114965 0.118787 0.125411 0.128585 0.132829 0.138381 0.140474 0.144230 0.148478 0.151557 0.159440 0.164083 0.167540 0.174778 0.179462 0.186526 0.188689 0.190335 0.201254 0.206735 0.212666 0.216517 0.221681 0.230157 0.232165 0.236237 0.243391 0.250906 0.257951 0.261843 0.268967 0.270063 0.278339 0.284967 0.290045 0.293508 0.296313 0.303205 0.312534 0.315193 0.324754 0.329909 0.339162 0.340235 0.353516 0.359823 0.367938 0.373141 0.374796 0.379981 0.386975 0.388972 0.397144 0.400417 0.410847 0.414756 0.416792 0.427116 0.432359 0.439770 0.443321 0.445695 0.449997 0.458865 0.465744 0.471089 0.487516 0.503387 0.509696 0.516699 0.522128 0.528747 0.541775 0.550296 0.551969 0.561691 0.566676 0.593150 0.603602 0.615772 0.629301 0.631472 0.640186 0.651832 0.677115 0.683507 0.703928 0.709699 0.722125 0.742225 0.765225 0.769743 0.782803 0.810755 0.821080 0.847410 0.863314 0.878119 0.882513 0.889057 0.906072 0.917582 0.930440 0.934663 0.950946 0.968241 0.975472 0.978276 0.994542 1.002902 1.027573 1.036748 1.044637 1.051792 1.061010 1.067624 1.081248 1.089852 1.103573 1.114685 1.121526 1.135878 1.147093 1.159503 1.166487 1.194854 1.209192 1.221786 1.225750 1.243961 1.254427 1.262713 1.275051 1.299005 1.337508 1.345723 1.377939 1.411766 1.453567 1.489333 1.555866 1.573653 1.626893 1.734350 1.762336 1.844542 22.327094 22.482868 22.544133 22.578136 22.604696 22.612426 22.625222 22.634752 22.649033 22.673904 22.695263 22.705806 22.707814 22.722635 22.744495 22.756226 22.770222 22.806030 41.520945 41.550323 41.595885 29.117016 29.117315 29.117857 15.956778 15.958870 15.959255 15.957316 15.954656 15.957224 15.954007 15.954301 15.954254 15.956312 15.957319 15.956555 15.953021 15.956773 15.957420 15.956076 15.956613 15.955728 2.582354 2.413338 2.546022 1.457623 1.532620 1.448257 1.370649 1.488693 1.627085 1.571744 1.473097 1.627402 1.415045 1.458605 1.454480 1.543537 1.455085 1.461546 1.492219 1.469078 1.394169 1.272643 1.087721 1.292656 1.144673 1.393010 1.151450 1.219267 1.191930 1.333564 1.255365 1.157290 1.334991 1.342733 1.248792 1.184893 1.313905 1.254670 1.473854 1.459053 1.383260 1.391320 1.581483 1.406306 1.688628 1.330896 1.425593 1.396194 1.595284 1.634135 1.618496 1.894727 1.566923 2.135953 1.252210 2.140534 1.639703 1.356715 1.624973 1.466850 1.520540 1.373749 1.340325 1.334826 1.460654 1.339104 1.245695 1.553039 1.204466 1.158996 1.276769 1.120389 1.240019 1.291544 1.280903 1.364415 1.335571 1.471002 1.420407 1.681451 1.618547 1.340085 1.543665 1.284187 1.410821 1.337230 1.487135 1.393559 1.473225 1.554470 1.442484 1.383412 1.495714 1.535948 1.461758 1.481060 1.543670 1.412744 1.433300 1.692608 1.480892 1.584641 1.559314 1.509463 1.412340 1.656534 1.617275 1.526243 1.583978 1.433510 1.606324 1.741875 1.918788 1.688408 1.890159 1.542894 1.992387 1.924573 1.925918 1.870579 1.876836 2.153553 2.168092 2.174937 1.967625 2.049134 2.079178 1.925694 2.079386 2.097857 2.446046 2.070500 2.295049 1.897229 1.853420 2.118235 2.297866 2.014425 1.908304 1.986000 2.128269 2.087581 2.231032 1.944121 2.011388 1.992046 1.912481 2.362866 2.197327 2.453557 2.364067 2.487796 2.602987 2.314528 2.109710 2.160262 2.509956 2.537449 2.293292 2.349409 2.135008 2.283633 2.284888 2.334195 2.503998 2.854664 2.574078 2.714175 2.683796 2.744102 3.010467 2.821634 2.920242 2.864423 2.888647 3.044654 3.028226 2.968912 2.811584 3.019335 3.019261 2.712092 2.769791 3.031940 2.821555 2.800525 2.823649 2.767433 2.892331 2.759659 2.807924 2.850126 2.824165 2.769173 2.812443 2.773475 2.739914 2.851574 2.887956 2.804932 2.825714 2.823127 2.798784 2.858017 2.875779 2.828564 3.221927 2.948132 2.936390 2.970228 3.136972 3.257388 3.433054 4.910769 5.068671 5.140464 57.410596 57.418809 57.413303 57.409856 57.409821 57.410362 57.407852 57.402704 57.405100 57.405511 57.372118 57.389321 57.399412 57.392841 57.394200 57.393363 57.398887 57.384930 105.845590 105.844979 105.843149 9.200828434609D+02 PT5307.400S 2017-05-30T14:52:31.000+02:00 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 O O O 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 -0.443066 -0.423752 -0.414930 0.234864 0.396209 -0.130992 -0.210595 -0.214667 -0.585250 -0.606815 -0.510378 -0.515961 -0.515032 -0.898461 0.254226 -0.581125 0.303569 -0.363049 -0.551451 -0.493096 0.329021 0.239559 0.215598 0.284075 0.212630 0.243718 0.237184 0.235743 0.232404 0.204502 0.214011 0.243797 0.227408 0.240363 0.246954 0.247033 0.229764 0.225868 0.234245 0.329083 0.334532 0.230566 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85937 0.94467 0.93191 1.25705 1.19419 0.97925 0.46153 0.42366 0.27193 1.13236 0.85942 0.94715 0.91215 1.20475 1.20457 1.02625 0.44860 0.46274 0.24017 1.13231 0.85944 0.94853 0.89897 1.00991 1.13556 1.30776 0.27044 0.34733 0.52689 1.17453 0.81367 0.73015 0.61346 0.90656 0.89456 0.68459 0.01281 0.02123 -0.06396 1.17437 0.81383 0.71933 0.51577 0.86631 0.86082 0.84809 -0.06834 -0.03459 -0.08344 1.17430 0.81395 0.71553 0.61179 0.86310 0.86562 0.89989 0.00484 0.02154 0.15417 1.17431 0.81391 0.71724 0.59703 0.86080 0.86651 0.89058 0.05640 0.08165 0.12595 1.17449 0.81391 0.73739 0.59212 0.80593 0.80505 0.91585 0.06365 0.07288 0.22668 1.17428 0.81410 0.71779 0.66975 0.85904 0.90082 0.90107 0.09907 0.20194 0.21306 1.17427 0.81412 0.72136 0.66169 0.84541 0.90001 0.92390 0.10401 0.16709 0.27392 1.17429 0.81414 0.71882 0.65064 0.86373 0.87413 0.91833 0.10634 0.14164 0.22825 1.17431 0.81417 0.72272 0.62665 0.87880 0.85820 0.91422 0.14900 0.12673 0.20610 1.17425 0.81414 0.71745 0.66621 0.86757 0.88516 0.91693 0.09133 0.14519 0.21571 1.17422 0.81424 0.71870 0.74000 0.92596 0.92187 0.86774 0.29588 0.25035 0.15729 1.17435 0.81378 0.74537 0.47347 0.89096 0.90536 0.79494 -0.05050 -0.16172 0.16457 1.17425 0.81414 0.72076 0.66759 0.88193 0.88337 0.91343 0.14293 0.17132 0.20493 1.17440 0.81380 0.75235 0.44001 0.91322 0.89763 0.76478 -0.14573 -0.09531 0.18424 1.17436 0.81399 0.74979 0.55607 0.91378 0.93278 0.77362 0.00648 0.16434 0.25638 1.17429 0.81400 0.74347 0.57601 0.91956 0.91669 0.80899 0.11786 0.20547 0.25715 1.17431 0.81411 0.74046 0.55387 0.91950 0.90126 0.81895 0.14887 0.09957 0.27570 1.17446 0.81399 0.77435 0.32489 0.75708 0.96003 0.81085 -0.01095 -0.07434 0.18259 0.51580 0.25728 0.51389 0.29136 0.51866 0.21371 0.51477 0.28157 0.51288 0.25267 0.51219 0.25059 0.51572 0.25515 0.51409 0.26273 0.51692 0.28286 0.51361 0.28581 0.51476 0.24756 0.51593 0.26105 0.51294 0.25427 0.50928 0.25647 0.51426 0.24641 0.51308 0.25690 0.51148 0.26794 0.51314 0.25628 0.49023 0.19162 0.49086 0.18057 0.51883 0.25671 0.51229 0.23145 0.51383 0.26719 0.48555 0.16143 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 O O O 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 -0.455926 -0.438158 -0.437139 0.212388 0.387841 -0.124738 -0.184388 -0.207945 -0.550920 -0.585773 -0.490306 -0.470907 -0.493935 -0.866252 0.249418 -0.574638 0.300605 -0.341580 -0.533496 -0.446600 0.287038 0.226919 0.194748 0.267625 0.203663 0.234447 0.237221 0.229126 0.223185 0.200221 0.200589 0.237682 0.223021 0.232786 0.234247 0.239330 0.230017 0.220577 0.230578 0.318145 0.328570 0.224459 0.256260 0.218980 0.353015 0.00000 6.34505649e-01 4.01927200e-01 -5.56770706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6128 1.0216 -1.4152 2.3764 -137.3489 -121.6176 -124.8168 15.5887 10.0881 3.3803 -9.4211 6.3102 3.1110 15.5887 10.0881 3.3803 142.8607 -3.2314 6.7791 52.8199 35.6271 -28.3223 -16.1469 7.3799 -1.2741 -0.1044 -7573.8370 -1435.6913 -534.7957 739.2590 205.9516 35.6116 3.6493 5.8352 7.7019 -1429.0639 -1319.6086 -340.4644 -32.7008 4.8417 -40.3710 0 -924.7739039 8.215E-9 4.622E-5 -7.004393,4.6914634,2.3129296,11.5897935,7.5002342,2.5131419 C01 [X(C18H24O3)] 0.6345056 0.4019272 -0.5567707 @ -0.000130239 -0.000001490 -0.000175961 0.000025455 -0.000005841 0.000142624 -0.000042218 -0.000086712 -0.000009060 0.000003550 -0.000047557 0.000200612 0.000059789 0.000114412 -0.000052822 0.000098318 -0.000018835 0.000013571 -0.000031420 0.000016802 -0.000065953 -0.000111134 0.000050867 -0.000096882 0.000006704 0.000002476 0.000036833 -0.000037571 -0.000041612 0.000002969 0.000027368 0.000008083 0.000000209 0.000002518 -0.000095486 -0.000001353 -0.000024822 0.000004455 -0.000013863 0.000011076 -0.000019187 0.000024686 -0.000016864 -0.000056933 -0.000001130 0.000003524 -0.000011335 0.000010162 0.000000322 0.000054703 -0.000003247 0.000095692 -0.000018677 -0.000008223 -0.000008014 -0.000011408 -0.000001377 -0.000117414 0.000066668 0.000034862 0.000066893 -0.000006019 -0.000003869 -0.000018071 0.000000910 -0.000013809 -0.000025227 -0.000013565 0.000060323 0.000008712 0.000015673 0.000029886 -0.000003949 -0.000048280 0.000021535 -0.000000625 0.000012190 -0.000009894 -0.000001531 0.000001902 -0.000012893 0.000011433 0.000014093 -0.000032097 -0.000006732 -0.000011677 -0.000022956 0.000007914 -0.000003251 0.000014446 -0.000017433 0.000030011 -0.000028021 0.000013677 0.000022004 0.000015661 -0.000015349 -0.000000286 -0.000014424 -0.000000668 0.000002465 0.000017833 -0.000014156 0.000027223 0.000009175 0.000004196 0.000018047 -0.000015455 -0.000003333 0.000003001 -0.000011166 -0.000010553 -0.000018315 -0.000023400 0.000020679 -0.000019070 -0.000010824 0.000100635 0.000056810 0.000071032 0.000005425 0.000004701 -0.000092119 -0.000009636 -0.000002244 0.000002328 -0.000001344 -0.000018867 -0.000002188 0.000036306 -0.000009749 0.000003838 0.000038114 0.000038901 0.000010403 264.19079999999985 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000066843 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5765.inp" -scrdir="/scratch/" chk=000066843-Freq.chk nprocshared=4 mem=3GB #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 000066843 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000217 0.000051 0.013439 0.002989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.9637152632 258 600 258 78 78 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 45 45 45 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 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234604 0.000000 8.485608 11.117707 0.000000 1.499005 3.767882 8.029502 0.000000 2.505191 2.560254 8.612125 1.570058 0.000000 2.486284 5.071260 6.524576 1.543874 2.576557 0.000000 2.984796 5.527802 5.796789 2.543339 3.015049 1.564341 0.000000 2.797139 1.468181 10.110539 2.400850 1.563925 3.828458 4.412861 0.000000 2.955518 3.335858 8.124862 2.539153 1.545113 3.027508 2.605467 2.645372 0.000000 2.363977 3.772365 9.120201 1.544360 2.452096 2.670091 3.996868 2.509454 3.829220 0.000000 3.517475 4.775298 6.605699 2.969447 2.562593 2.597357 1.559342 3.992687 1.555773 4.435233 0.000000 2.950865 2.546910 10.404519 2.455446 2.468919 3.893817 4.943736 1.566530 3.880406 1.565382 4.947103 0.000000 3.024128 6.337427 6.240468 2.588711 3.974293 1.542583 2.534132 4.983751 4.459809 3.216561 3.939683 4.691716 0.000000 3.901426 2.914134 8.630564 2.600511 1.554158 3.103579 3.678658 2.531037 2.532798 3.037469 3.096437 3.083465 4.522969 0.000000 4.382778 6.966176 4.258556 3.911731 4.439459 2.555223 1.539026 5.899290 3.984229 5.218694 2.595322 6.330302 2.928007 4.788906 0.000000 4.479922 7.562387 4.922575 3.925053 5.094758 2.526955 3.034558 6.298547 5.387925 4.584474 4.471386 6.073043 1.541467 5.348280 2.586820 0.000000 4.930435 7.818311 3.714602 4.412873 5.261577 2.894480 2.585222 6.656085 5.134239 5.438861 3.878521 6.775687 2.568691 5.494340 1.429467 1.527851 0.000000 5.487434 7.719524 3.746513 5.088009 5.319762 3.862239 2.572722 6.806839 4.522197 6.480212 2.988480 7.453093 4.341044 5.589944 1.418046 3.863685 2.440871 0.000000 6.318952 9.165533 2.402885 5.822280 6.615230 4.295029 3.878246 8.044136 6.394408 6.808833 5.017247 8.167101 3.858410 6.730962 2.460367 2.523993 1.413634 2.799081 0.000000 6.769280 9.084791 2.480787 6.356569 6.667712 5.008947 3.883046 8.173750 5.920964 7.672312 4.376187 8.741811 5.220015 6.815241 2.476546 4.369139 2.842472 1.410193 2.443289 0.000000 7.119154 9.733725 1.408792 6.660082 7.223063 5.176354 4.389679 8.716464 6.730567 7.807508 5.224205 9.051337 5.017154 7.311367 2.851350 3.834831 2.456700 2.432538 1.408688 1.413668 0.000000 3.431612 5.163202 6.445000 2.156905 2.776389 1.109975 2.181675 4.112107 3.381544 2.932748 2.862300 4.113438 2.158185 2.693578 2.805013 2.669073 3.010539 4.011879 4.284032 5.048658 5.153014 0.000000 2.607483 5.776565 6.169924 2.775520 3.415219 2.164649 1.117537 4.567971 2.872602 4.234402 2.165013 5.118295 2.734466 4.424772 2.135193 3.431343 3.066720 3.009982 4.302756 4.274360 4.793757 3.078471 0.000000 2.550381 2.031593 10.371176 2.767698 2.193015 4.209842 4.576721 1.101148 2.767412 3.071347 4.188227 2.206830 5.251206 3.474328 6.113577 6.638205 6.940705 6.968395 8.334728 8.361996 8.964829 4.728321 4.468363 0.000000 2.642201 3.604199 8.521136 2.829475 2.190256 3.480776 2.947499 2.814003 1.110158 4.114229 2.198720 4.075785 4.705796 3.496810 4.370482 5.757992 5.527210 4.885915 6.795897 6.291572 7.125292 4.102518 2.774759 2.484476 0.000000 3.971907 3.167470 8.738000 3.509128 2.186846 4.021532 3.548478 2.986641 1.106421 4.628078 2.190652 4.404147 5.504396 2.723042 4.776492 6.351402 5.995484 5.089959 7.178299 6.446830 7.377168 4.188803 3.879331 3.155619 1.764649 0.000000 2.425830 4.637956 9.329409 2.182466 3.393190 3.103164 4.441565 3.321361 4.617787 1.102107 5.138422 2.228733 3.138544 4.121763 5.576390 4.577417 5.619002 6.908790 6.958384 8.042037 8.056297 3.555912 4.477843 3.619221 4.711515 5.506143 0.000000 3.330539 4.248254 8.956345 2.192224 2.923847 2.823790 4.295277 3.209112 4.352385 1.105009 4.753733 2.226626 3.307555 2.939235 5.310481 4.426434 5.365159 6.586010 6.655631 7.680117 7.703186 2.677961 4.759693 3.978483 4.853665 5.072170 1.785303 0.000000 4.351314 4.996011 6.432348 3.479729 2.902089 2.944964 2.186129 4.405762 2.197960 4.777656 1.107224 5.296055 4.326445 2.839721 2.788176 4.622214 3.963624 3.033863 4.973629 4.280410 5.109776 2.776336 3.077865 4.823757 3.105903 2.477185 5.596868 4.858516 0.000000 4.190484 5.473309 6.522601 3.931872 3.501013 3.542664 2.195295 4.789162 2.171580 5.438827 1.106403 5.876669 4.719976 4.099605 2.867917 5.125352 4.282336 2.777459 5.247144 4.122751 5.191773 3.888740 2.451368 4.803775 2.453466 2.529526 6.075760 5.829617 1.769634 0.000000 4.009186 2.615376 10.949692 3.272499 3.056560 4.552161 5.677542 2.204881 4.536009 2.221096 5.578219 1.108298 5.377949 3.140842 6.986389 6.643386 7.379908 8.091598 8.731657 9.345011 9.624769 4.521340 6.003325 3.045147 4.902045 4.889427 2.935603 2.381524 5.736316 6.555213 0.000000 3.182169 3.074872 11.157590 3.165865 3.359922 4.642534 5.656787 2.209767 4.610918 2.223426 5.745305 1.101929 5.231906 4.158557 7.071119 6.700241 7.481856 8.216633 8.882496 9.513697 9.804310 5.017010 5.644429 2.379426 4.570443 5.150744 2.392350 3.011468 6.220690 6.596761 1.776330 0.000000 3.284278 6.368968 7.087756 2.780891 4.250990 2.191271 3.504806 5.018958 5.053992 2.826489 4.770570 4.382964 1.106322 4.697314 3.984066 2.176692 3.500227 5.401565 4.684954 6.244175 5.937104 2.563657 3.712272 5.367174 5.317599 6.072370 2.538121 2.770551 5.091460 5.645595 4.969795 4.847131 0.000000 2.740704 6.612973 6.479338 2.889733 4.324805 2.172814 2.724049 5.189266 4.620617 3.618617 4.177073 4.975669 1.106638 5.175769 3.193682 2.194412 2.969261 4.512490 4.190867 5.405920 5.266069 3.072650 2.453627 5.224751 4.604784 5.717347 3.331545 3.990457 4.795028 4.786891 5.817029 5.332903 1.776128 0.000000 4.684897 2.647704 9.284548 3.547235 2.184197 4.109580 4.430944 2.824813 2.762477 3.979744 3.499234 3.671631 5.578982 1.105966 5.519409 6.363554 6.363095 6.118756 7.544730 7.344854 7.980948 3.715973 5.145967 3.719235 3.727417 2.489339 5.072089 3.934365 3.139602 4.331748 3.591489 4.686366 5.796080 6.181651 0.000000 4.288907 3.987723 7.683858 2.910936 2.224127 2.824750 3.262046 3.514386 2.801878 3.560678 2.767454 3.982545 4.226050 1.101583 4.085771 4.757315 4.746670 4.822200 5.881103 5.949703 6.406577 2.143962 4.204879 4.365085 3.859522 3.055820 4.569349 3.288330 2.208525 3.777941 4.074774 5.059013 4.531467 4.995178 1.775097 0.000000 4.235148 3.078834 9.182597 2.870218 2.224107 3.475273 4.407115 2.734459 3.515532 2.717407 4.089747 2.731198 4.675254 1.105632 5.463632 5.535754 5.942336 6.401148 7.174835 7.564717 7.901127 2.955042 5.135671 3.802552 4.373036 3.759411 3.796448 2.335954 3.832548 5.136662 2.473344 3.825173 4.590129 5.415879 1.790943 1.776105 0.000000 5.076430 7.670628 5.160003 4.240999 5.296884 2.893185 3.645982 6.503362 5.772032 4.668072 4.892517 6.159687 2.172727 5.241311 3.202023 1.110476 2.151630 4.399951 2.883530 4.813669 4.186900 2.604166 4.262968 7.006246 6.305487 6.652585 4.760072 4.246144 4.815014 5.656130 6.556233 6.873891 2.412667 3.086258 6.256770 4.569240 5.278060 0.000000 5.092868 8.483020 4.958919 4.760994 6.052605 3.485636 3.937784 7.159097 6.341801 5.297636 5.443109 6.825008 2.188447 6.397031 3.388902 1.106923 2.164168 4.543689 2.703462 4.837690 4.075249 3.736260 4.112167 7.419233 6.597726 7.343639 5.083984 5.178740 5.670682 6.010817 7.430749 7.336566 2.588498 2.465587 7.430319 5.849144 6.531475 1.770214 0.000000 0.990509 4.571938 8.068557 2.047662 2.724675 2.640165 2.570731 3.248165 2.614176 3.249850 3.019772 3.761683 3.272990 4.172483 3.962649 4.557323 4.711864 4.901758 6.051762 6.208072 6.694268 3.651054 1.945457 2.858700 2.086250 3.643918 3.391803 4.137374 4.003796 3.484257 4.800203 4.032620 3.810448 2.853020 4.854968 4.442584 4.722745 5.278073 5.177024 0.000000 4.766943 0.990987 11.223608 4.027414 2.846377 5.225722 5.836055 2.017954 3.829009 3.819487 5.111796 2.646641 6.490369 2.676494 7.187618 7.632428 7.948588 7.971595 9.264909 9.288019 9.869391 5.116798 6.239258 2.858714 4.309867 3.633789 4.765246 4.042609 5.138882 5.907136 2.314292 3.330042 6.431852 6.913880 2.335172 3.753216 2.578816 7.596251 8.583033 5.192417 0.000000 5.547413 7.391394 4.627850 5.220240 5.172259 4.239321 2.775652 6.611517 4.111215 6.696565 2.638347 7.469395 4.982278 5.499688 2.178985 4.759103 3.438376 1.094426 3.893333 2.153298 3.414555 4.432353 3.121591 6.704148 4.426838 4.509250 7.213431 6.897183 2.738745 2.075823 8.117526 8.227954 6.039596 5.087691 5.858354 4.824393 6.434438 5.297563 5.497776 4.854403 7.709054 0.000000 6.947546 9.906453 2.588705 6.443962 7.369049 4.925657 4.766064 8.743758 7.302432 7.253962 5.992308 8.698259 4.215419 7.436023 3.457796 2.720071 2.183872 3.894504 1.095582 3.426345 2.158228 4.864807 5.157125 9.066678 7.704630 8.123523 7.297453 7.014680 5.931499 6.295419 9.223515 9.379850 4.857158 4.571333 8.308828 6.593036 7.753203 2.894645 2.541568 6.783464 9.957300 4.988625 0.000000 7.639206 9.744956 2.754128 7.261482 7.426420 5.984486 4.752424 8.926903 6.528841 8.626205 4.997737 9.612764 6.286412 7.546763 3.465465 5.466927 3.940241 2.180187 3.443406 1.097813 2.189351 6.009353 5.094198 9.082802 6.875290 6.922670 9.038952 8.654564 4.855890 4.551195 10.209020 10.394123 7.322101 6.433743 7.959451 6.679573 8.361780 5.888079 5.914090 7.005263 9.967703 2.477364 4.336792 0.000000 9.036682 11.515562 0.989169 8.603864 9.058335 7.137781 6.250196 10.575524 8.429502 9.777719 6.882599 10.990228 6.994340 9.070478 4.731808 5.757222 4.437970 3.938239 3.241186 2.541688 1.986595 7.062870 6.605470 10.808270 8.813351 8.953976 10.042836 9.648510 6.682858 6.659712 11.541857 11.760745 7.895172 7.198892 9.635746 8.114592 9.700494 6.019401 5.860553 8.541341 11.645459 4.645450 3.559871 2.393586 0.000000 C18H24O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,16,20,18,13,11,12,9,10,19,17,21,15,7,6,8,5,4,3,2,1/CRV:3.3,4.3,10.3,11.3,12.3,13.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5;s5;s4;s7s9;s8s10;s6;s5;s7;s13;s15s16;s15;s17;s18;s3s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8094081 0.1647205 0.1488396 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= 15225 NPrTT= 76758 LenC2= 13639 LenP2D= 44029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.357918786864 -924.473083050997 -0.115164264133 -924.753926002654 -0.280842951656 -924.764826876429 -0.010900873776 -924.772825678749 -0.007998802320 -924.773533743714 -0.000708064965 -924.773595423859 -0.000061680145 -924.773604057572 -0.000008633712 -924.773898551630 -0.000294494058 -924.773905115409 -0.000006563779 -924.773903840073 0.000001275336 -924.773905428294 -0.000001588221 -924.773905462008 -0.000000033714 -924.773905462848 -0.000000000840 -924.773905462965 -0.000000000117 -924.773905462984 -0.000000000019 -924.773905462984 0.000000000000 -924.773905463 17 9.200828402541e+02 -5.709077143232e+03 2.087256682252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.28D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 8.85D+01 2.58D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.91D-01 4.15D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.18D-04 7.84D-04. 72 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.30D-08 7.84D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.50D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.26D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.190 -7.666 190.084 4.352 7.713 137.381 392.851 -8.589 354.490 20.515 22.851 257.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7614.800S 2017-05-30T15:24:33.000+02:00 -18.79068 -18.75298 -18.75165 -9.96446 -9.95126 -9.93768 -9.91338 -9.91309 -9.90785 -9.90762 -9.90646 -9.90441 -9.90251 -9.89843 -9.89802 -9.89641 -9.89558 -9.89187 -9.89098 -9.89006 -9.88966 -0.96742 -0.92436 -0.91788 -0.78857 -0.76734 -0.73694 -0.71844 -0.69190 -0.67422 -0.65985 -0.64349 -0.61842 -0.60862 -0.57092 -0.55947 -0.55300 -0.52964 -0.51444 -0.50827 -0.48495 -0.47251 -0.45409 -0.44267 -0.43366 -0.42321 -0.41457 -0.40208 -0.39600 -0.38915 -0.38080 -0.37438 -0.37041 -0.36067 -0.35934 -0.35643 -0.34944 -0.34464 -0.33652 -0.33354 -0.32223 -0.31928 -0.31797 -0.31160 -0.29864 -0.29336 -0.29017 -0.28664 -0.28117 -0.27674 -0.27287 -0.26769 -0.26042 -0.25117 -0.21973 -0.21732 -0.20273 -0.19030 -0.03854 -0.02360 0.03200 0.03701 0.04144 0.07399 0.08187 0.08506 0.08927 0.09413 0.09736 0.10105 0.10797 0.11497 0.11879 0.12541 0.12859 0.13283 0.13838 0.14047 0.14423 0.14848 0.15156 0.15944 0.16408 0.16754 0.17478 0.17946 0.18653 0.18869 0.19033 0.20125 0.20673 0.21267 0.21652 0.22168 0.23016 0.23216 0.23624 0.24339 0.25090 0.25795 0.26184 0.26897 0.27006 0.27834 0.28497 0.29004 0.29351 0.29631 0.30320 0.31253 0.31519 0.32475 0.32991 0.33916 0.34023 0.35351 0.35982 0.36794 0.37314 0.37480 0.37998 0.38697 0.38897 0.39715 0.40042 0.41085 0.41475 0.41679 0.42711 0.43236 0.43977 0.44332 0.44570 0.45000 0.45886 0.46575 0.47109 0.48752 0.50339 0.50969 0.51670 0.52213 0.52875 0.54177 0.55030 0.55197 0.56169 0.56668 0.59315 0.60360 0.61577 0.62930 0.63148 0.64019 0.65183 0.67711 0.68351 0.70393 0.70970 0.72212 0.74222 0.76522 0.76974 0.78280 0.81075 0.82108 0.84741 0.86331 0.87812 0.88251 0.88906 0.90607 0.91758 0.93044 0.93466 0.95095 0.96824 0.97547 0.97828 0.99454 1.00290 1.02757 1.03675 1.04464 1.05179 1.06101 1.06762 1.08125 1.08985 1.10357 1.11469 1.12152 1.13588 1.14709 1.15950 1.16649 1.19486 1.20919 1.22179 1.22575 1.24396 1.25443 1.26271 1.27505 1.29900 1.33751 1.34572 1.37794 1.41177 1.45357 1.48933 1.55587 1.57365 1.62689 1.73435 1.76233 1.84454 22.32709 22.48287 22.54413 22.57814 22.60470 22.61243 22.62522 22.63475 22.64903 22.67390 22.69526 22.70581 22.70781 22.72263 22.74449 22.75623 22.77022 22.80603 41.52095 41.55032 41.59589 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 O O O 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 -0.455914 -0.438161 -0.437138 0.212270 0.387885 -0.124620 -0.184485 -0.207967 -0.550911 -0.585745 -0.490269 -0.470915 -0.493970 -0.866238 0.249401 -0.574632 0.300620 -0.341567 -0.533498 -0.446590 0.287035 0.226911 0.194771 0.267632 0.203656 0.234441 0.237221 0.229123 0.223182 0.200217 0.200589 0.237685 0.223024 0.232793 0.234243 0.239328 0.230013 0.220576 0.230576 0.318145 0.328570 0.224458 0.256261 0.218978 0.353015 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 O O O C C C C C C C C C C C C C C C C C C -0.137769 -0.109591 -0.084123 0.212270 0.387885 0.102291 0.010286 0.059665 -0.112814 -0.119400 -0.066869 -0.032641 -0.038153 -0.162654 0.249401 -0.123480 0.300620 -0.117109 -0.277237 -0.227612 0.287035 0.00000 6.32805838e-01 -4.07341386e-01 5.54758383e-01 2.58189534e+02 -7.66613547e+00 1.90084072e+02 4.35229685e+00 7.71268980e+00 1.37381294e+02 -13.2345 0.0004 0.0005 0.0010 8.3100 10.6202 36.0429 61.5268 104.8942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0046 61.3892 104.8770 116.1547 123.0635 143.3163 200.0472 203.6272 217.5674 226.6892 242.0834 256.2937 271.3598 292.8747 298.9566 308.3818 338.1883 341.7414 348.6605 361.7112 376.4517 400.3675 414.9809 438.3416 445.0524 459.7095 468.4612 475.1526 495.4430 535.3869 557.7898 570.6869 604.5948 622.6215 668.2655 706.6336 715.6276 735.1161 759.2988 783.3177 810.0923 816.3074 837.8565 847.4628 871.9089 885.1902 903.3159 916.6259 923.6994 930.1830 949.2807 967.2126 988.1873 1001.9923 1009.1368 1015.1840 1032.1289 1040.6632 1045.4950 1067.3745 1090.2961 1104.7984 1109.0566 1129.5961 1134.3209 1147.5082 1154.4858 1178.1833 1183.5005 1185.5780 1197.6344 1215.3459 1219.9503 1229.3350 1243.8322 1250.5321 1254.4846 1260.6060 1269.2047 1277.8157 1283.7525 1289.0262 1302.7226 1306.3327 1317.7106 1321.1666 1329.3360 1339.0415 1346.5643 1366.0296 1369.0620 1383.2263 1393.2359 1441.4878 1454.9836 1456.7391 1468.3921 1470.9138 1473.9326 1480.7015 1492.2400 1494.7001 1501.2919 1586.2122 1631.0154 2875.6294 2957.2788 2961.7079 2977.9169 2983.2146 2987.2671 2988.0634 2991.9226 3015.7838 3020.3968 3031.0444 3043.5202 3051.5302 3064.5630 3065.7792 3079.0969 3094.1426 3097.6967 3113.3047 3142.2814 3151.4819 3552.3064 3556.5384 3583.3496 4.5168 4.1883 4.3196 2.3017 5.0810 2.4544 3.0401 2.7341 4.5761 2.8524 1.6062 2.0357 1.2915 2.8384 3.5859 4.1729 1.8504 1.1411 1.6720 2.3119 2.5664 3.5584 3.1849 3.1903 3.3484 3.5035 3.0994 3.0029 3.4962 4.3514 2.9786 3.9293 2.5065 3.4265 3.5145 3.4578 4.6432 2.9464 2.2773 1.7720 2.0565 1.6783 2.4492 2.0416 2.4035 1.6210 2.2390 3.3202 1.5887 1.7225 1.8481 2.1374 2.2951 2.3901 2.3354 2.1414 2.0979 2.3122 1.8799 2.4203 1.9059 2.3322 2.3408 1.4724 1.5073 1.5709 1.4334 1.5114 1.7031 1.6411 2.2369 1.5142 1.5934 1.5396 1.4291 1.3598 2.3893 1.4570 1.5783 1.4287 1.6124 1.4110 1.4061 1.5204 1.5188 1.3975 1.5841 1.5307 1.6189 1.2468 1.5612 5.1803 1.2091 2.8897 1.0763 1.1808 1.0743 1.0952 1.0908 1.0842 1.0703 2.5932 1.0588 7.1598 6.4361 1.0796 1.0649 1.0659 1.0806 1.0414 1.0653 1.0598 1.0629 1.0649 1.0929 1.0938 1.1021 1.1026 1.0920 1.0984 1.0933 1.0978 1.0958 1.0890 1.0915 1.0937 1.0655 1.0648 1.0660 0.0034 0.0093 0.0280 0.0183 0.0453 0.0297 0.0717 0.0668 0.1276 0.0864 0.0555 0.0788 0.0560 0.1434 0.1888 0.2338 0.1247 0.0785 0.1198 0.1782 0.2143 0.3361 0.3232 0.3612 0.3908 0.4362 0.4008 0.3994 0.5056 0.7349 0.5460 0.7540 0.5398 0.7826 0.9247 1.0173 1.4010 0.9381 0.7736 0.6406 0.7952 0.6589 1.0130 0.8639 1.0766 0.7484 1.0764 1.6436 0.7987 0.8781 0.9812 1.1781 1.3205 1.4138 1.4012 1.3003 1.3167 1.4753 1.2107 1.6246 1.3349 1.6772 1.6964 1.1069 1.1427 1.2188 1.1256 1.2361 1.4055 1.3591 1.8904 1.3177 1.3972 1.3709 1.3027 1.2529 2.2154 1.3641 1.4979 1.3744 1.5656 1.3813 1.4059 1.5287 1.5538 1.4372 1.6493 1.6171 1.7296 1.3708 1.7240 5.8397 1.3828 3.5378 1.3424 1.4764 1.3647 1.3961 1.3962 1.4005 1.4042 3.4135 1.4060 10.6139 10.0877 5.2599 5.4871 5.5088 5.6459 5.4603 5.6011 5.5754 5.6061 5.7063 5.8744 5.9207 6.0150 6.0491 6.0423 6.0826 6.1071 6.1923 6.1951 6.2189 6.3501 6.3997 7.9219 7.9355 8.0646 0.1813 0.8602 1.1188 0.6961 1.4736 6.9082 4.6157 1.1532 2.5616 2.7944 2.4861 36.0622 122.0275 12.1231 0.5793 3.3861 23.3333 143.2124 82.4036 34.1769 3.2286 7.4552 3.8835 0.8783 3.1017 0.1977 5.7949 10.0052 1.3167 5.5205 6.7725 2.5837 2.1484 7.0686 6.8080 1.8855 1.1903 1.3371 3.1877 25.0029 21.0594 3.2673 1.0586 13.0460 30.9549 19.5688 30.8231 32.7991 6.5717 5.1118 27.2415 15.2846 3.6034 91.3223 17.4528 11.0052 15.7795 19.7874 10.3455 33.7761 29.6521 4.5554 12.1758 15.1454 28.9764 72.9124 24.6673 47.0521 0.6255 24.3197 16.8167 5.4487 1.7980 16.0074 8.3199 16.0041 32.5054 14.7904 4.7751 26.7821 11.4180 5.3424 1.9529 4.4891 11.8052 6.7682 6.4125 3.4670 2.7151 30.9503 10.6833 14.7218 28.2796 6.7601 3.0152 6.3194 10.4075 17.9510 6.9826 10.3299 18.2112 89.2352 5.6903 30.8408 50.2339 32.1199 27.5086 32.8697 11.4927 14.1407 53.6740 27.0250 28.5080 23.5611 37.2465 27.1213 38.2469 47.7108 4.6454 31.0926 7.5280 51.3251 21.2655 20.3193 11.1195 13.5924 5.9195 0.7539 39.3172 8 8 8 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 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