Gaussian 09 GINC-KIMIK2030 CBGUSER 000055233 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15243.inp" -scrdir="/scratch/" chk=000055233.chk nprocshared=4 mem=7GB #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 000055233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 12 18 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 33 34 12 35 36 13 14 37 38 15 39 16 40 17 41 17 42 43 19 20 21 44 22 45 23 24 23 46 47 48 1.421 1.3708 1.2342 1.4682 1.4678 1.4625 1.4683 1.4661 1.3994 1.5303 1.0969 1.0984 1.5307 1.0984 1.0925 1.0977 1.0961 1.0977 1.0973 1.5253 1.0973 1.098 1.5227 1.0941 1.0977 1.4093 1.4092 1.0978 1.0963 1.3948 1.0872 1.3948 1.0878 1.3948 1.0861 1.395 1.086 1.0861 1.39 1.39 1.3948 1.087 1.3949 1.0857 1.395 1.4544 1.3948 1.0861 1.087 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 10 10 33 9 9 9 12 12 35 4 4 13 1 1 1 10 10 37 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 21 1 3 3 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 13 14 14 10 37 38 37 38 38 15 39 39 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 24 24 23 46 46 22 47 47 21 48 48 116.8207 109.8867 110.5275 110.5438 115.6362 118.0286 119.7348 111.0201 110.0275 110.7006 108.1491 109.513 107.3246 111.0729 110.8472 112.5554 109.6614 104.7831 107.6914 110.5331 109.1658 111.6806 110.1423 108.1199 107.1372 110.5519 109.8163 110.6112 109.6969 108.1054 108.0037 110.312 109.4232 111.2462 108.5018 110.0432 107.2233 111.5293 112.8833 110.6913 105.6861 109.4856 106.3053 120.9862 121.008 118.0058 108.8667 111.6154 109.1396 107.6966 110.0844 109.4217 120.9984 121.1051 117.892 120.9955 120.3175 118.6825 120.0009 120.029 119.9699 119.9997 120.0136 119.9864 119.9997 120.0049 119.9955 119.6628 119.6425 120.6947 119.6509 119.308 121.0411 119.6582 122.664 117.654 119.9996 120.0179 119.9825 119.9923 120.0281 119.9784 120.0043 120.8628 119.1328 123.0786 120.2437 116.6777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 4 4 14 14 4 4 13 13 11 11 39 39 11 11 40 40 13 13 41 41 14 14 42 42 1 1 20 20 1 1 19 19 18 18 44 44 18 18 45 45 19 19 24 24 19 19 23 23 20 20 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 12 12 12 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 10 37 38 19 20 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 5 29 30 5 29 30 6 31 32 6 31 32 13 14 13 14 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 12 35 36 12 35 36 12 35 36 1 37 38 1 37 38 1 37 38 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 24 23 24 23 46 23 46 22 47 22 47 2 48 2 48 21 47 21 47 -150.8304 -32.0836 88.9886 149.9899 -30.0036 60.0452 179.7311 -61.8074 -177.6839 -57.998 60.4634 -60.014 62.1652 -177.1523 177.7248 -60.0959 60.5865 176.6844 57.3889 -60.9026 -61.4308 179.2737 60.9822 49.6367 -71.66 170.0537 -158.8759 79.8274 -38.4588 -49.5859 71.5929 -169.2947 159.4435 -79.3777 39.7347 -120.2827 59.6667 30.0068 -150.0439 -53.8158 66.9006 -176.3391 -174.6167 -53.9003 62.86 68.7273 -170.5563 -53.796 53.7706 -67.4789 174.9767 -69.0949 169.6556 52.1112 175.5619 54.3123 -63.2321 -179.1091 62.076 -56.9472 -59.2558 -178.0706 62.9061 57.7735 -61.0413 179.9354 179.3652 58.1896 -61.0395 -57.6118 -178.7874 61.9836 56.5114 -64.6643 176.1067 179.9588 0.7516 0.008 -179.1992 -179.9492 0.8279 0.0016 -179.2213 -0.0111 -179.8339 179.2209 -0.602 -0.008 -179.825 179.2273 -0.5897 0.0045 -179.9966 179.8274 -0.1737 0.005 -179.9939 179.822 -0.1769 -179.9908 -0.0042 0.0026 179.9892 179.9962 -1.8218 0.0028 178.1847 -0.0084 -179.981 -179.9947 0.0327 -0.0024 179.5894 -178.2745 1.3173 0.0088 -179.8932 179.9814 0.0794 -0.0573 179.9732 179.9701 0.0006 -0.0034 179.9003 -179.5954 0.3083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 13474 LenP2D= 41693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.50D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00204 0.00291 0.00377 0.00413 0.00541 0.00724 0.00778 0.01345 0.01377 0.01595 0.01878 0.01920 0.01957 0.01987 0.02059 0.02110 0.02139 0.02143 0.02154 0.02156 0.02157 0.02157 0.02158 0.02163 0.02190 0.02191 0.02238 0.02244 0.02321 0.02854 0.03536 0.04143 0.04280 0.04515 0.04791 0.04914 0.05089 0.05452 0.05514 0.05612 0.05673 0.06128 0.06179 0.06972 0.07764 0.08073 0.08383 0.09003 0.09045 0.09062 0.09159 0.09515 0.09933 0.11087 0.11800 0.12331 0.12633 0.13328 0.14214 0.14985 0.15750 0.15907 0.15988 0.15992 0.15999 0.16000 0.16004 0.16036 0.16052 0.16429 0.17771 0.20010 0.21023 0.21359 0.21805 0.21922 0.21997 0.22058 0.22253 0.22814 0.23307 0.23430 0.24020 0.24411 0.24823 0.26378 0.27471 0.28055 0.29271 0.29790 0.30179 0.31324 0.33166 0.33413 0.33742 0.33783 0.33870 0.33915 0.33931 0.33958 0.33969 0.34001 0.34044 0.34078 0.34176 0.34229 0.34462 0.34541 0.34651 0.35052 0.35136 0.35162 0.35203 0.35259 0.35265 0.35275 0.35299 0.35404 0.36017 0.37642 0.37870 0.40526 0.41086 0.41597 0.42297 0.43229 0.43941 0.44952 0.45638 0.46406 0.46435 0.46513 0.46640 0.47310 0.48862 0.53283 0.88676 RFO step: Lambda=-6.44877367D-09. 1 2 0.00098671 0.00000049 0.00000025 0.00000004 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 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 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 2.78835 2.64589 2.38035 2.80473 2.80316 2.80226 2.79956 2.78705 2.68263 2.90374 2.09049 2.11720 2.90983 2.11827 2.08560 2.10574 2.07981 2.10706 2.08533 2.91714 2.09526 2.12238 2.89184 2.08824 2.08744 2.69963 2.70150 2.09788 2.09960 2.66749 2.06674 2.66091 2.06872 2.66857 2.07205 2.67483 2.07202 2.06895 2.66900 2.68752 2.67286 2.06846 2.67295 2.06706 2.68759 2.80869 2.66172 2.06983 2.07187 2.11719 2.06321 1.90805 1.94726 1.97722 1.96126 2.08995 2.08683 1.92743 1.89715 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0.00003 -0.00001 -0.00008 0.00009 -0.00001 0.00001 0.00004 -0.00004 0.00006 -0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00003 -0.00007 0.00003 0.00000 0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00032 -0.00037 -0.00038 -0.00021 -0.00008 -0.00006 -0.00009 -0.00009 -0.00009 -0.00012 -0.00011 0.00010 0.00008 0.00009 0.00006 0.00005 0.00005 -0.00047 -0.00038 -0.00037 -0.00047 -0.00038 -0.00038 0.00015 0.00015 0.00015 0.00014 0.00013 0.00014 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00010 0.00000 0.00002 -0.00003 -0.00001 -0.00007 -0.00011 -0.00005 -0.00007 -0.00011 -0.00005 -0.00004 -0.00008 -0.00003 0.00001 0.00002 0.00001 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 -0.00028 -0.00039 -0.00034 -0.00032 -0.00042 -0.00038 -0.00032 -0.00043 -0.00038 -0.00063 -0.00053 -0.00059 -0.00054 -0.00044 -0.00050 -0.00057 -0.00047 -0.00053 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00010 0.00004 -0.00003 -0.00008 -0.00008 -0.00008 0.00005 0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00007 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00003 -0.00004 0.00002 2.78840 2.64588 2.38035 2.80480 2.80319 2.80228 2.79957 2.78705 2.68262 2.90371 2.09048 2.11721 2.90982 2.11826 2.08561 2.10574 2.07981 2.10706 2.08534 2.91715 2.09525 2.12238 2.89185 2.08824 2.08743 2.69960 2.70148 2.09787 2.09960 2.66750 2.06675 2.66091 2.06873 2.66857 2.07205 2.67484 2.07202 2.06895 2.66901 2.68751 2.67286 2.06846 2.67296 2.06706 2.68759 2.80869 2.66172 2.06982 2.07187 2.11719 2.06315 1.90804 1.94732 1.97718 1.96123 2.08996 2.08685 1.92745 1.89716 1.94559 1.90234 1.90249 1.88795 1.94172 1.93724 1.91016 1.89964 1.88793 1.88563 1.93919 1.92219 1.92167 1.89575 1.90232 1.88153 1.93801 1.94409 1.90538 1.90311 1.88212 1.88946 1.97073 1.86778 1.94692 1.90341 1.90706 1.86409 1.94078 1.93924 1.90565 1.88325 1.91664 1.87712 2.12487 2.10739 2.05043 1.86160 1.91273 1.91098 1.94136 1.93870 1.89813 2.11062 2.10346 2.06882 2.11250 2.09872 2.07152 2.11292 2.07654 2.09363 2.11211 2.07749 2.09351 2.06770 2.10843 2.10705 2.01709 2.17047 2.09563 2.09001 2.10116 2.09201 2.08908 2.11103 2.08308 2.10284 2.10125 2.07910 2.10538 2.08007 2.09773 2.08343 2.09300 2.10676 2.18141 2.10468 1.99709 3.13515 -1.04466 1.03593 -3.13140 0.01001 1.03347 3.11961 -1.08418 -3.04901 -0.96287 1.11652 -1.02434 1.09379 -3.10969 3.07536 -1.08970 0.99001 2.97126 0.87676 -1.15625 -1.14975 3.03893 1.00592 0.93928 -1.16208 3.04854 -2.75756 1.42428 -0.64829 -0.92151 1.20323 -2.99433 2.77422 -1.38423 0.70140 -2.48994 0.68619 0.05672 -3.05034 -0.99368 1.12324 -3.11431 -3.07668 -0.95975 1.08588 1.14935 -3.01691 -0.97128 0.96847 -1.18003 3.05524 -1.17148 2.96321 0.91530 3.06701 0.91851 -1.12940 -2.97592 1.20922 -0.85835 -0.90200 -3.00005 1.21557 1.12972 -0.96833 -3.03590 -3.03377 1.16450 -0.95247 -0.90291 -2.98782 1.17839 1.13829 -0.94662 -3.06359 -3.09661 0.07085 0.01152 -3.10420 3.10612 -0.00302 -0.00237 -3.11151 -0.01262 -3.13918 3.10361 -0.02296 -0.00597 -3.13421 3.10367 -0.02457 0.00406 -3.13588 3.13048 -0.00946 0.00516 -3.13808 3.13327 -0.00997 3.14090 0.00020 -0.00052 -3.14122 -3.14130 0.00113 0.00010 -3.14066 0.00062 -3.13995 3.14133 0.00076 0.00021 -3.14101 3.14099 -0.00024 -0.00030 3.14146 3.14027 -0.00115 0.00144 -3.14068 -3.13913 0.00193 -0.00011 3.14131 3.14110 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.005816 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471168e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 12 18 24 5 6 9 7 8 11 7 25 26 8 27 28 29 30 31 32 10 33 34 12 35 36 13 14 37 38 15 39 16 40 17 41 17 42 43 19 20 21 44 22 45 23 24 23 46 47 48 1.4755 1.4001 1.2596 1.4842 1.4834 1.4829 1.4815 1.4748 1.4196 1.5366 1.1062 1.1204 1.5398 1.1209 1.1036 1.1143 1.1006 1.115 1.1035 1.5437 1.1088 1.1231 1.5303 1.105 1.1046 1.4286 1.4296 1.1101 1.1111 1.4116 1.0937 1.4081 1.0947 1.4121 1.0965 1.4155 1.0965 1.0948 1.4124 1.4222 1.4144 1.0946 1.4145 1.0938 1.4222 1.4863 1.4085 1.0953 1.0964 1.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 10 10 33 9 9 9 12 12 35 4 4 13 1 1 1 10 10 37 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 21 1 3 3 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 9 9 8 11 11 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 13 14 14 10 37 38 37 38 38 15 39 39 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 24 24 23 46 46 22 47 47 21 48 48 118.2133 109.3233 111.5696 113.2864 112.3722 119.7454 119.5666 110.4337 108.6985 111.4736 108.9985 109.0043 108.1721 111.2504 110.9982 109.4434 108.8415 108.172 108.0375 111.1099 110.1352 110.1042 108.6159 108.9934 107.8033 111.0415 111.3887 109.1697 109.0383 107.8371 108.259 112.9159 107.0146 111.5506 109.062 109.2617 106.8054 111.1975 111.1081 109.1878 107.8991 109.8176 107.5532 121.7464 120.7462 117.4792 106.6632 109.5954 109.4896 111.2314 111.0766 108.7537 120.9308 120.5184 118.5346 121.0381 120.2486 118.6879 121.0619 118.9773 119.9553 121.0157 119.031 119.9489 118.47 120.8043 120.7256 115.5701 124.3593 120.0705 119.7486 120.3881 119.8632 119.6959 120.9521 119.352 120.4842 120.3923 119.1235 120.6295 119.1796 120.1909 119.3713 119.9202 120.7085 124.9854 120.5892 114.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 4 4 14 14 4 4 13 13 11 11 39 39 11 11 40 40 13 13 41 41 14 14 42 42 1 1 20 20 1 1 19 19 18 18 44 44 18 18 45 45 19 19 24 24 19 19 23 23 20 20 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 12 12 12 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 10 37 38 19 20 7 25 26 7 25 26 8 27 28 8 27 28 10 33 34 10 33 34 5 29 30 5 29 30 6 31 32 6 31 32 13 14 13 14 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 12 35 36 12 35 36 12 35 36 1 37 38 1 37 38 1 37 38 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 24 23 24 23 46 23 46 22 47 22 47 2 48 2 48 21 47 21 179.6494 -59.8331 59.376 -179.4036 0.5784 59.2172 178.7456 -62.1141 -174.6904 -55.1619 63.9783 -58.6959 62.6649 -178.1772 176.2015 -62.4377 56.7202 170.2674 50.2562 -66.2268 -65.849 174.1399 57.6568 53.8078 -66.5906 174.6596 -158.0043 81.5973 -37.1524 -52.7922 68.9454 -171.556 158.9567 -79.3056 40.193 -142.6626 39.3151 3.2514 -174.7708 -56.9299 64.3632 -178.4335 -176.2769 -54.9838 62.2194 65.8553 -172.8516 -55.6484 55.489 -67.6114 175.052 -67.1233 169.7763 52.4396 175.7246 52.6242 -64.7124 -170.4914 69.3055 -49.1604 -51.6627 -171.8658 69.6683 64.7465 -55.4565 -173.9224 -173.7862 66.7514 -54.5386 -51.7019 -171.1643 67.5457 65.2519 -54.2106 -175.5005 -177.424 4.0611 0.6601 -177.8548 177.9667 -0.1743 -0.1376 -178.2786 -0.7213 -179.861 177.8224 -1.3172 -0.3393 -179.5769 177.8301 -1.4075 0.2321 -179.6738 179.3634 -0.5425 0.294 -179.8 179.5247 -0.5693 179.9548 0.0087 -0.028 -179.9741 -179.9783 0.0696 0.0029 -179.9493 0.0368 -179.9031 179.9832 0.0433 0.0137 -179.9656 179.9666 -0.0127 -0.0203 179.9925 179.9203 -0.0669 0.0811 -179.9469 -179.8596 0.1124 -0.005 179.9821 179.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084640 0.000000 4.847424 9.355712 0.000000 7.470758 11.837415 2.856368 0.000000 6.119054 10.675682 1.468210 2.464554 0.000000 5.108750 9.646234 1.467826 2.463308 2.403394 0.000000 7.315343 11.659245 2.471715 1.468300 1.530321 2.882559 0.000000 6.465651 10.693237 2.472479 1.466062 2.883315 1.530675 2.483531 0.000000 3.754767 8.502235 1.462455 4.233672 2.408375 2.408297 3.771829 3.772578 0.000000 2.395225 7.107605 2.452352 5.132727 3.761363 2.887928 4.921668 4.269658 1.525308 0.000000 8.813180 13.084538 4.251855 1.399356 3.737871 3.750785 2.458686 2.478428 5.631473 6.502651 0.000000 1.420981 6.352416 3.806507 6.545381 4.927082 4.288857 6.245361 5.739020 2.519878 1.522685 7.927365 0.000000 9.350488 13.292982 5.085574 2.444332 4.851442 4.424768 3.555575 2.924139 6.507947 7.145007 1.409258 8.632172 0.000000 9.828134 14.280988 5.156090 2.444583 4.312899 4.781398 3.079530 3.725671 6.432776 7.487009 1.409245 8.827406 2.416002 0.000000 10.730531 14.615168 6.455403 3.721401 6.109845 5.785907 4.737029 4.295765 7.875334 8.535914 2.440556 10.018695 1.394842 2.789771 0.000000 11.149213 15.519213 6.511069 3.721531 5.691593 6.063001 4.390914 4.876843 7.813311 8.824163 2.440500 10.187390 2.789698 1.394832 2.415995 0.000000 11.557728 15.673986 7.066671 4.217392 6.462148 6.485949 5.075289 5.105882 8.447982 9.288127 2.818036 10.724215 2.415889 2.416045 1.394774 1.394981 0.000000 1.370785 4.218970 6.028205 8.742641 7.220717 6.427592 8.473702 7.786701 4.841459 3.614030 10.102292 2.378231 10.657640 11.095455 12.043585 12.432687 12.866285 0.000000 2.386847 2.831119 6.983909 9.626950 8.250847 7.335191 9.398162 8.578832 5.939119 4.598648 10.951885 3.606762 11.372537 12.034862 12.744956 13.339304 13.665102 1.389989 0.000000 2.386611 5.025404 6.521996 9.307423 7.529515 7.059540 8.909542 8.503471 5.169831 4.251158 10.694986 2.775066 11.394120 11.564318 12.783368 12.935296 13.496771 1.390000 2.415924 0.000000 3.658510 2.366018 8.222876 10.928626 9.423530 8.663766 10.616420 9.926181 7.110004 5.863005 12.269025 4.741734 12.716957 13.326381 14.093826 14.646059 15.000962 2.407445 1.394797 2.789612 0.000000 3.658501 4.778973 7.834489 10.648357 8.798990 8.431786 10.186536 9.861251 6.481344 5.594746 12.040387 4.144565 12.736394 12.903137 14.128701 14.279188 14.847907 2.407621 2.789816 1.394887 2.416019 0.000000 4.150698 3.606946 8.597544 11.392519 9.668286 9.149079 10.973992 10.504902 7.342980 6.281045 12.768810 4.956627 13.347722 13.726573 14.738698 15.082639 15.552863 2.779913 2.415990 2.415815 1.394953 1.394764 0.000000 4.854700 1.234243 9.320449 11.946611 10.569953 9.715518 11.673341 10.880296 8.315737 7.003681 13.249837 6.030479 13.584366 14.375085 14.939400 15.661842 15.923708 3.739488 2.467866 4.243996 1.454384 3.746619 2.467561 0.000000 6.281669 10.668753 2.112336 3.395404 1.096915 3.361955 2.142629 3.877049 2.644969 4.043327 4.565934 5.031177 5.665996 5.025820 6.878421 6.361375 7.175986 7.238268 8.263801 7.430890 9.339309 8.611191 9.494940 10.492334 0.000000 6.365404 11.166257 2.121859 2.783593 1.098415 2.677798 2.161326 3.291562 2.675377 4.103758 3.948301 5.100563 5.202394 4.272055 6.387770 5.655872 6.577697 7.468226 8.606879 7.650146 9.765987 8.934359 9.911934 10.989364 1.768423 0.000000 5.362126 10.147948 2.123297 2.787962 2.682758 1.098357 3.297140 2.163491 2.674581 3.289472 3.966272 4.461741 4.797607 4.765274 6.072497 6.047019 6.606834 6.673383 7.698456 7.168324 9.005489 8.556827 9.384825 10.137525 3.686100 2.487088 0.000000 4.489285 8.831300 2.139724 3.360582 3.376603 1.092543 3.864439 2.095242 2.701255 2.553086 4.541057 3.942505 4.963408 5.682209 6.313208 6.892669 7.161936 5.844461 6.636215 6.638999 8.004005 8.006440 8.607890 8.981329 4.225188 3.699097 1.769004 0.000000 7.438221 11.441431 2.785870 2.102156 2.168794 3.361602 1.097677 2.832989 4.109508 5.097353 2.886147 6.461067 3.647053 3.662533 4.808110 4.819752 5.299276 8.546954 9.352944 9.063864 10.549151 10.293863 10.978523 11.517623 2.438268 3.068462 4.033124 4.167241 0.000000 8.215103 12.630533 3.400417 2.132246 2.141653 3.843186 1.096101 3.424073 4.545168 5.830528 2.645343 7.061385 3.881155 2.734241 4.840194 3.979871 4.880136 9.334637 10.314076 9.661833 11.495406 10.914115 11.769167 12.591763 2.465350 2.427377 4.056992 4.876711 1.765045 0.000000 6.500873 10.335973 2.785137 2.108441 3.366259 2.163481 2.841402 1.097737 4.106598 4.392325 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5.271550 7.561755 6.636255 7.667936 8.898100 2.298316 2.992838 3.739029 3.727998 4.165019 4.648426 4.812351 5.488006 0.000000 4.103745 9.154602 2.164224 4.588543 2.791542 2.753972 4.222185 4.202532 1.123114 2.188198 5.965727 2.820933 6.882307 6.713393 8.229725 8.088774 8.780568 5.167689 6.387151 5.394737 7.566499 6.754936 7.731283 8.865497 3.103934 2.640132 2.585443 3.059504 4.745273 4.890925 4.754783 4.827022 1.791874 0.000000 2.553324 7.201625 2.877284 5.296612 4.273242 2.856809 5.300040 4.237184 2.198350 1.105048 6.625833 2.145321 7.110942 7.744557 8.508261 9.039864 9.396636 3.896869 4.745841 4.758103 6.104807 6.115303 6.694708 7.178543 4.717996 4.559457 3.191453 2.183196 5.475779 6.272433 4.387318 4.661851 3.099557 2.508652 0.000000 2.695795 7.409687 2.694673 5.335895 4.042234 3.323075 4.977788 4.424305 2.173485 1.104625 6.679593 2.169838 7.244721 7.741720 8.647417 9.061658 9.482743 4.022102 4.917100 4.822771 6.262406 6.189818 6.811631 7.361081 4.168146 4.698640 4.059549 2.871672 4.819054 5.956502 4.227238 5.147391 2.564091 3.098078 1.782584 0.000000 2.123287 6.953145 4.164182 7.070217 5.092546 5.101399 6.418807 6.440032 2.858154 2.191957 8.483495 1.110148 9.283885 9.325167 10.685592 10.717797 11.355167 2.760099 4.077543 2.849441 5.109615 4.201521 5.166629 6.484883 4.835981 5.461859 5.458227 4.870041 6.414586 7.172114 6.469099 7.189416 2.578627 3.296945 3.080393 2.492871 0.000000 2.122636 6.938519 4.190424 6.944823 5.140483 4.745710 6.555624 6.255486 2.757752 2.190696 8.347429 1.111063 9.113157 9.209677 10.503667 10.585462 11.191235 2.755635 4.068205 2.849465 5.099332 4.198282 5.158902 6.471996 5.168917 5.179174 4.756431 4.482144 6.827541 7.300194 6.543563 6.804739 2.969520 2.582257 2.549186 3.100470 1.805546 0.000000 9.007748 13.036420 5.019758 2.744765 5.114738 4.040959 4.066095 2.559848 6.395380 6.894629 2.196308 8.412940 1.093670 3.445726 2.159532 3.908331 3.434954 10.401626 11.083022 11.262217 12.491926 12.650932 13.223762 13.349017 6.049802 5.438101 4.407384 4.398754 4.199966 4.617907 2.601108 2.075206 7.108311 6.721070 6.572759 6.754157 8.938226 8.759353 0.000000 9.978784 14.886021 5.063111 2.720656 3.920658 5.019369 2.760809 4.185722 6.293979 7.571887 2.195179 8.826568 3.444911 1.094721 3.908432 2.158950 3.437062 11.253213 12.343553 11.621732 13.655774 13.010715 13.968632 14.840346 4.434418 3.840788 5.008214 6.054627 3.415343 2.005747 4.735484 4.578394 6.493163 6.388889 7.736066 7.679222 9.012073 8.922814 4.368905 0.000000 11.470102 15.415187 7.322510 4.651902 7.134099 6.406816 5.862676 4.931026 8.729900 9.335438 3.455339 10.847652 2.166680 3.910786 1.096483 3.428528 2.177784 12.862283 13.533899 13.707016 14.941959 15.098641 15.681611 15.771215 8.005173 7.334112 6.609772 6.835102 6.002751 6.040409 4.995864 4.406646 9.377758 8.982505 9.016546 9.198169 11.349389 11.149804 2.465317 5.004900 0.000000 12.245103 17.001015 7.351516 4.638783 6.336962 7.068023 5.042127 5.936533 8.659161 9.844576 3.454835 11.172204 3.911824 2.164126 3.427949 1.096465 2.180677 13.559090 14.580622 14.006110 15.925224 15.403991 16.314972 17.047444 6.866724 6.258981 7.038993 8.001431 5.465004 4.381661 6.357895 6.007530 8.921610 8.748931 9.897551 9.887989 11.405432 11.286194 5.004782 2.465810 4.342399 0.000000 12.925457 17.278930 8.290017 5.388382 7.649915 7.647242 6.267679 6.254498 9.699882 10.617757 3.969413 12.072536 3.452064 3.450463 2.185488 2.187640 1.094842 14.300737 15.143722 14.963162 16.536975 16.373028 17.120098 17.504622 8.368498 7.697234 7.707152 8.349390 6.525790 5.987785 6.497290 5.977355 10.165996 9.861603 10.466836 10.560680 12.449287 12.278101 4.336595 4.338050 2.520359 2.522261 0.000000 2.590094 2.639195 7.250762 9.770612 8.625599 7.385928 9.674923 8.585913 6.289010 4.795324 11.057428 4.062781 11.353879 12.244458 12.719693 13.513672 13.750762 2.181048 1.094581 3.450476 2.177262 3.925150 3.452160 2.731735 8.761608 8.992349 7.745858 6.512661 9.594776 10.659284 8.420331 8.904127 6.651015 6.582457 4.598280 4.805137 4.537762 4.527077 10.625736 12.260807 13.051394 14.407887 14.794820 0.000000 2.783505 6.225734 6.227480 9.091795 7.067924 6.986457 8.505642 8.447865 4.780409 4.113936 10.509891 2.593011 11.318366 11.313397 12.717902 12.711066 13.378083 2.195278 3.452017 1.093839 3.920562 2.171171 3.436370 5.406715 6.817092 7.182123 7.085090 6.687620 8.635973 9.184613 8.602986 9.069500 4.562831 4.756436 4.627261 4.638335 2.347570 2.356701 10.961682 10.942337 13.374806 13.363361 14.471130 4.362896 0.000000 4.658979 5.831844 8.703803 11.566917 9.545394 9.407182 10.986965 10.875923 7.261165 6.493079 12.983846 4.965373 13.760971 13.793616 15.163473 15.190580 15.849472 3.441230 3.925849 2.170506 3.440667 1.095306 2.176070 4.681549 9.253844 9.627377 9.470966 9.022236 11.092473 11.651021 11.000661 11.447642 7.025480 7.186536 6.880516 6.925745 4.717547 4.716937 13.360554 13.409774 15.789687 15.836170 16.941681 5.020420 2.484653 0.000000 5.330247 3.974198 10.083311 12.903313 11.157249 10.573422 12.498091 11.984145 8.742857 7.628922 14.296130 6.228018 14.876122 15.272004 16.280288 16.638377 17.129263 3.933070 3.452996 3.449006 2.186386 2.182484 1.096386 2.714867 10.994873 11.332800 10.720341 9.957412 12.518043 13.295572 11.986444 12.437647 8.702202 8.770134 7.783553 7.899054 6.198048 6.189807 14.315442 15.032612 16.772229 17.389105 18.211850 4.353265 4.343745 2.519226 0.000000 5.845080 2.068382 10.776036 13.445378 12.035601 11.041976 13.229712 12.332451 9.606565 8.254040 14.775075 7.109821 15.142725 15.899372 16.517219 17.207266 17.515119 4.644669 3.481567 4.876803 2.200329 4.056703 2.651098 1.120369 12.016536 12.306018 11.281020 10.237531 13.170691 14.143605 12.213475 12.661304 9.757412 9.742957 8.189758 8.360907 7.282656 7.270143 14.438248 15.817762 16.865650 18.057049 18.569673 3.831797 5.947043 4.745391 2.380906 0.000000 0.8646348 0.0516347 0.0490486 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= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 13223 LenP2D= 40836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.66211804053 -1034.79414125049 -0.132023209963 -1034.92622985845 -0.132088607956 -1032.16030301856 2.765926839889 -1034.71413004864 -2.553827030082 -1035.02120294492 -0.307072896282 -1035.03458817075 -0.013385225825 -1035.03749000216 -0.002901831411 -1035.03777523054 -0.000285228381 -1035.03778386074 -0.000008630198 -1035.03786365875 -0.000079798014 -1035.03786318539 0.000000473360 -1035.03786420987 -0.000001024478 -1035.03786430227 -0.000000092399 -1035.03786434335 -0.000000041081 -1035.03786434549 -0.000000002141 -1035.03786434559 -0.000000000098 -1035.03786434563 -0.000000000042 -1035.03786435 18 1.031319410117e+03 -6.057352786061e+03 2.167174643192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24032005e-02 -2.13130708e+00 -5.65834197e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001981740 0.033067584 -0.003123504 0.007735469 0.040327048 0.001247005 -0.002337125 0.003388398 0.004391950 -0.002679717 -0.013538204 -0.010946440 0.005454900 0.005061889 0.009451314 0.011565135 0.013286811 0.004133814 -0.005754647 -0.002761259 -0.006201724 0.002946271 -0.006549136 0.006493195 -0.008062225 0.011589102 0.004774274 -0.011200904 0.002542264 -0.006801819 0.001925126 0.004714902 0.000301696 0.022339089 -0.013932974 0.006472613 -0.004605234 0.010498603 -0.002223462 -0.000158087 -0.011487572 0.002509598 0.001712450 0.005541208 -0.001710805 0.001545802 -0.006420898 0.001366559 0.016635312 0.005769222 -0.000670845 0.002278583 -0.001600188 -0.001829023 0.011312141 0.013172844 -0.003953429 -0.009897095 -0.023518712 -0.000231825 -0.000346041 -0.001918608 -0.001170314 -0.005138236 -0.006508526 0.000832508 -0.013109222 -0.012497141 0.002823182 -0.009638092 -0.012856371 0.001608799 -0.004830977 -0.001614019 0.004966566 0.004142305 -0.009249382 -0.010034537 0.003058086 -0.008646695 -0.010662938 -0.008199521 0.001474796 0.000889982 -0.004227002 0.004454251 0.010121328 0.006293739 -0.001187307 -0.001842669 -0.006788793 0.009517946 0.005211286 0.005487034 0.000897780 -0.002942733 0.000222891 -0.003511593 0.006423859 0.000538148 -0.010770376 -0.011582808 0.004904004 0.002612567 -0.004898328 0.000487544 0.001389193 0.005094554 -0.006658773 -0.005374212 0.004580599 0.001538407 -0.008690435 -0.004991845 -0.006288718 0.002216318 0.000452234 -0.004195119 -0.004976884 -0.000591825 0.001474183 0.006591393 0.000281821 0.004188171 -0.005310997 -0.000764381 0.006601161 0.001616687 -0.000421284 -0.000263716 0.005557560 0.000754495 0.005907378 -0.001967635 -0.001490404 -0.001645623 -0.005879419 -0.000188880 -0.006760011 0.001083059 0.002025566 -0.009490189 -0.005602885 0.002067029 0.040327048 0.008024296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.06274423352 -1035.06287208796 -0.000127854439 -1035.06296937699 -0.000097289029 -1035.06296883449 0.000000542496 -1035.06297003871 -0.000001204217 -1035.06297007052 -0.000000031806 -1035.06297012593 -0.000000055412 -1035.06297013168 -0.000000005750 -1035.06297013200 -0.000000000319 -1035.06297013210 -0.000000000099 -1035.06297013211 -0.000000000016 -1035.06297013 11 1.029831887728e+03 -5.986331428822e+03 2.132489196779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802566 -18.763039 -14.012360 -14.000450 -9.985801 -9.980961 -9.967750 -9.939657 -9.934909 -9.931511 -9.930525 -9.928788 -9.928325 -9.927803 -9.927195 -9.926816 -9.922919 -9.918359 -9.908046 -9.898036 -9.897646 -9.894303 -9.893277 -9.889534 -0.979863 -0.952533 -0.875010 -0.840374 -0.794962 -0.759284 -0.732938 -0.706231 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1.199941 1.219879 1.253307 1.259417 1.271575 1.280475 1.304776 1.339279 1.349608 1.409140 1.466333 1.492999 1.533402 1.568514 1.584420 1.669628 1.789151 22.256871 22.308588 22.479732 22.486915 22.522934 22.529136 22.557263 22.564978 22.567448 22.576589 22.590565 22.625629 22.635254 22.647452 22.658559 22.676830 22.690713 22.691044 22.761328 22.782621 31.540281 31.571033 41.526883 41.553788 29.115915 29.117450 22.047293 22.049038 15.955756 15.956660 15.958781 15.957237 15.958507 15.957340 15.957390 15.954034 15.957380 15.954987 15.955570 15.957064 15.955022 15.953177 15.956157 15.956121 15.955886 15.954957 15.954923 15.956196 2.525143 2.670609 1.693809 1.812328 1.551294 1.513531 1.521777 1.660283 1.454890 1.635380 1.665603 1.592705 1.673838 1.590699 1.504321 1.584001 1.588585 1.485205 1.435782 1.477983 1.484609 1.333998 1.354449 1.144581 1.319236 1.048700 1.426908 1.221719 1.216643 1.245411 1.200284 1.322253 1.439332 1.211027 1.277074 1.306681 1.306970 1.456797 1.485639 1.472886 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80.072403 80.070159 105.844582 105.841923 1.029831887728D+03 PT12061.700S 2017-05-25T12:26:11.000+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 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.246135 -0.194001 -0.045538 -0.193789 -0.375094 -0.372485 -0.412055 -0.428909 -0.353912 -0.448668 0.456124 -0.323033 -0.357966 -0.403960 -0.243316 -0.220704 -0.258225 0.399136 -0.529671 -0.370613 0.443731 -0.217851 -0.416511 -0.221551 0.213583 0.190777 0.192735 0.217217 0.220622 0.218204 0.205042 0.226811 0.216874 0.175828 0.232015 0.239523 0.205359 0.205868 0.238417 0.234930 0.226568 0.227186 0.229245 0.299171 0.263292 0.235591 0.243001 0.177140 0.00000 -9.98096 -9.96775 -9.93966 -9.93491 -9.93151 -9.93053 -9.92879 -9.92832 -9.92780 -9.92719 -9.92682 -9.92292 -9.91836 -9.90805 -9.89804 -9.89765 -9.89430 -9.89328 -9.88953 -0.97986 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-1.37477 0.75995 0.56071 -0.12520 0.45280 0.37042 -0.10575 1.38983 -0.03440 -0.25016 0.43399 -0.47602 0.40850 -0.29648 -0.02972 -0.15678 -0.37690 0.23397 0.40247 -0.06346 -0.24355 -0.12923 0.04718 -1.28423 0.83864 0.13506 0.25577 0.55678 0.86302 0.61680 -1.85699 -0.01877 -0.13763 0.67587 -0.12414 -0.00920 -0.01177 0.22448 0.90410 -0.06319 -0.04671 0.00327 -0.00571 -0.01972 0.01594 -1.68285 0.19431 -0.07251 0.00269 -0.02421 -0.03986 0.00626 0.00686 0.00152 0.00143 -0.07761 -0.00314 -0.00770 -0.00805 0.06757 0.00098 0.00598 -0.00872 0.01502 0.06610 -0.01037 -0.00007 -0.00267 -0.00005 -0.12541 0.02644 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13234 0.85934 0.94535 0.90933 0.97366 1.14806 1.30683 0.17734 0.34938 0.46096 1.13257 0.85912 0.98005 0.86439 1.33517 1.08293 0.93641 0.44068 0.22465 0.34976 1.15943 0.83083 0.83292 0.76226 0.89356 0.96175 1.14856 0.06086 0.11601 0.30457 1.15917 0.83108 0.81233 0.74526 0.92925 1.00201 1.14129 0.07908 0.15038 0.32570 1.17433 0.81416 0.73186 0.62215 0.84355 0.85212 0.93753 0.05094 0.12471 0.21026 1.17431 0.81414 0.72906 0.64728 0.89988 0.87644 0.86202 0.08372 0.12440 0.15210 1.17430 0.81415 0.73110 0.64409 0.90605 0.86239 0.87221 0.09867 0.12738 0.15598 1.17429 0.81418 0.72981 0.64999 0.83855 0.85956 0.94668 0.06186 0.13362 0.20337 1.17434 0.81421 0.73088 0.62509 0.80684 0.88692 0.93200 0.02912 0.12908 0.20092 1.17425 0.81416 0.72403 0.62791 0.84470 0.88806 0.94434 0.05665 0.13214 0.22474 1.17442 0.81409 0.76745 0.30734 0.83548 0.93399 0.79409 -0.09603 -0.19215 0.19159 1.17441 0.81413 0.74350 0.63754 0.80859 0.81107 0.96203 0.06120 0.10464 0.19267 1.17432 0.81413 0.74632 0.53685 0.92653 0.90168 0.80452 0.06426 0.13087 0.27785 1.17433 0.81414 0.74730 0.52814 0.91067 0.91699 0.80192 0.06001 0.15854 0.26942 1.17442 0.81411 0.75457 0.53349 0.91433 0.93338 0.75281 -0.00947 0.12046 0.24635 1.17443 0.81414 0.75561 0.52263 0.92183 0.92446 0.75403 0.05691 0.05703 0.24472 1.17438 0.81421 0.75069 0.52641 0.92961 0.90228 0.78344 0.14324 -0.01234 0.25619 1.17446 0.81402 0.77836 0.28859 0.77796 0.95282 0.80316 -0.06023 -0.11883 0.19875 1.17433 0.81397 0.74879 0.60059 0.91425 0.95131 0.75976 0.12356 0.20953 0.21395 1.17434 0.81414 0.75094 0.53452 0.93050 0.91353 0.78309 0.05266 0.12342 0.27424 1.17439 0.81399 0.75988 0.40735 0.91276 0.91519 0.77743 -0.20774 -0.19387 0.23203 1.17441 0.81411 0.75451 0.53280 0.90983 0.94270 0.75255 -0.01820 0.10770 0.23806 1.17438 0.81408 0.75152 0.55837 0.93976 0.91143 0.76020 0.18826 0.04734 0.25068 1.17464 0.81393 0.79525 0.49433 0.95970 0.86869 0.65609 0.17730 0.08015 0.17912 0.51529 0.27659 0.50929 0.30364 0.50902 0.30558 0.51721 0.26806 0.51047 0.27278 0.51725 0.27701 0.51041 0.27825 0.51500 0.26763 0.51573 0.28224 0.51055 0.31591 0.51272 0.26051 0.50955 0.25362 0.51438 0.27638 0.51389 0.28157 0.51897 0.24847 0.51813 0.26641 0.51689 0.26455 0.51686 0.26453 0.51615 0.25826 0.50555 0.20215 0.51630 0.22862 0.51532 0.25454 0.51352 0.24977 0.51213 0.32134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262589 -0.205745 -0.070751 -0.175560 -0.361615 -0.363353 -0.386317 -0.411919 -0.329391 -0.430983 0.469730 -0.309786 -0.377333 -0.381439 -0.234456 -0.225788 -0.268111 0.390940 -0.510047 -0.351383 0.408587 -0.208468 -0.396022 -0.199202 0.208117 0.187068 0.185405 0.214728 0.216750 0.205735 0.211342 0.217369 0.202025 0.173541 0.226770 0.236829 0.209230 0.204532 0.232563 0.215466 0.218561 0.218607 0.225589 0.292301 0.255080 0.230144 0.236711 0.166537 0.00000 7.19856784e-02 -2.21830660e+00 -2.50273584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1830 -5.6384 -0.0636 5.6417 -160.0870 -141.5928 -149.0040 29.0061 1.9653 -2.7938 -9.8591 8.6351 1.2240 29.0061 1.9653 -2.7938 -81.2482 -39.8854 3.4925 98.3369 -227.0491 -0.1336 -21.6154 4.6733 2.9193 -16.2415 -24795.7143 -1653.2514 -299.4333 1495.3481 49.9872 438.6798 82.2082 10.5786 96.4149 -4937.6308 -4710.7137 -318.3483 -20.5478 -20.2078 -43.5481 0 -1035.0629701 4.264E-9 4.916E-6 -7.329974,6.419988,0.909986,21.5652986,1.4611625,-2.0771404 C01 [X(C20H24N2O2)] 0.0719857 -2.2183066 -0.0250274 @ -0.000007759 0.000007707 0.000007715 -0.000001111 -0.000002972 0.000007482 -0.000008079 0.000004250 0.000008031 -0.000006358 0.000002622 -0.000001442 0.000025503 -0.000005356 0.000000123 0.000011089 0.000010430 -0.000011077 -0.000003094 -0.000003772 -0.000001697 0.000003055 -0.000009899 0.000000614 -0.000017187 -0.000003354 -0.000006563 -0.000001423 -0.000001089 0.000006042 0.000000791 0.000007922 0.000000030 0.000002687 -0.000011095 -0.000000382 -0.000004617 0.000000375 0.000000997 0.000003598 0.000003017 -0.000002972 -0.000000323 0.000001178 0.000000833 -0.000002899 0.000000963 0.000001335 -0.000002178 0.000004212 -0.000005033 0.000006164 -0.000010826 -0.000005901 -0.000002255 0.000000256 0.000004868 0.000002374 0.000000741 0.000002664 0.000000380 -0.000002138 0.000004369 0.000000230 -0.000000911 0.000002908 -0.000000304 -0.000002408 -0.000000206 -0.000001068 -0.000001114 0.000010763 0.000005848 -0.000000790 -0.000003452 -0.000001652 0.000000983 -0.000006744 -0.000002064 -0.000000730 0.000002255 -0.000001858 0.000006602 0.000002165 0.000004363 -0.000000941 -0.000003375 0.000003317 -0.000002325 -0.000002822 0.000001429 0.000002211 0.000002037 0.000000799 0.000009087 -0.000000769 -0.000001008 0.000000093 -0.000006473 0.000003680 -0.000000087 -0.000002626 0.000002344 0.000003959 0.000001214 -0.000000396 -0.000003214 -0.000001616 0.000000095 -0.000000815 -0.000001838 -0.000004287 -0.000001423 -0.000000623 -0.000005630 0.000002930 0.000001745 -0.000003534 -0.000000927 -0.000008641 -0.000002089 0.000003163 0.000001140 0.000000380 0.000002927 -0.000005792 -0.000000185 0.000003668 -0.000000570 -0.000001840 -0.000002219 0.000006528 0.000002725 -0.000003084 -0.000002833 0.000002079 -0.000002248 -0.000001390 0.000000244 -0.000001896 0.000003200 0.000000021 -0.000003664 0.000005783 300.2261999999998 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000055233 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21973.inp" -scrdir="/scratch/" chk=000055233-Freq.chk nprocshared=8 mem=31GB #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 000055233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000068 0.097223 0.024672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.9474155214 288 672 288 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156621 0.000000 4.933531 9.888271 0.000000 7.666047 12.363352 2.906217 0.000000 6.204288 11.263905 1.484199 2.489093 0.000000 5.330355 9.972239 1.483366 2.485350 2.420793 0.000000 7.393055 12.303984 2.481208 1.481463 1.536593 2.877034 0.000000 6.679722 11.129955 2.495423 1.474843 2.889025 1.539817 2.456247 0.000000 3.797711 8.913353 1.482890 4.315888 2.453579 2.477603 3.809574 3.836739 0.000000 2.411214 7.431793 2.522815 5.293759 3.835388 3.069825 4.989980 4.434843 1.543686 0.000000 9.035058 13.619839 4.321508 1.419587 3.788623 3.787504 2.509347 2.501312 5.734785 6.684585 0.000000 1.475531 6.597537 3.859753 6.710938 4.967770 4.512032 6.280099 5.933752 2.536360 1.530299 8.119773 0.000000 9.565487 13.828527 5.195170 2.488005 4.971064 4.379093 3.749871 2.900649 6.614434 7.330087 1.428579 8.826619 0.000000 10.094093 14.839850 5.220856 2.476672 4.323641 4.920594 3.007416 3.818117 6.564572 7.698333 1.429571 9.054147 2.443198 0.000000 10.971269 15.164992 6.576660 3.776254 6.234116 5.773933 4.924422 4.310266 7.998096 8.741130 2.471116 10.235292 1.411578 2.814398 0.000000 11.429906 16.084987 6.593866 3.766743 5.731050 6.191143 4.384369 4.968927 7.954653 9.047721 2.470264 10.428443 2.815440 1.408093 2.429684 0.000000 11.847048 16.254875 7.195313 4.293602 6.572176 6.569531 5.199920 5.187071 8.605859 9.529824 2.874571 10.981042 2.458396 2.457686 1.412148 1.415456 0.000000 1.400144 4.339805 6.232760 9.014136 7.421394 6.682106 8.681695 8.062707 4.986590 3.731778 10.395698 2.467990 10.953623 11.419229 12.359725 12.769344 13.219713 0.000000 2.379553 2.930143 7.298832 9.972332 8.583662 7.589315 9.753982 8.892209 6.170686 4.778962 11.312864 3.735805 11.734921 12.422864 13.124596 13.737210 14.079261 1.412376 0.000000 2.496122 5.146830 6.742584 9.600681 7.737372 7.369765 9.116609 8.813956 5.351613 4.403377 11.011680 2.903128 11.712109 11.912152 13.120139 13.295551 13.872210 1.422172 2.455667 0.000000 3.687219 2.437752 8.618192 11.336183 9.850700 8.953141 11.072869 10.283924 7.418054 6.097095 12.689506 4.911777 13.136298 13.773444 14.527690 15.100580 15.469458 2.444968 1.414417 2.826805 0.000000 3.764602 4.875452 8.155518 11.012847 9.127048 8.769454 10.519077 10.217288 6.756304 5.809822 12.423588 4.316898 13.116531 13.317404 14.524156 14.702379 15.282630 2.452831 2.830594 1.414465 2.443694 0.000000 4.234358 3.686064 9.001424 11.815303 10.098687 9.484700 11.424650 10.889978 7.676087 6.537422 13.206122 5.152321 13.782034 14.192232 15.186744 15.555439 16.037735 2.836721 2.462568 2.452497 1.422212 1.408522 0.000000 4.895752 1.259628 9.799778 12.422447 11.099443 10.019587 12.249343 11.279087 8.687020 7.285733 13.736118 6.235510 14.069829 14.886179 15.438599 16.179474 16.455552 3.809489 2.517293 4.313027 1.486295 3.798053 2.507855 0.000000 6.273396 11.377171 2.116445 3.434452 1.106238 3.379016 2.166015 3.885875 2.651838 4.041985 4.634571 4.954161 5.864463 4.989389 7.078338 6.372175 7.314042 7.393632 8.621677 7.565279 9.825464 8.918186 9.963140 11.126664 0.000000 6.534782 11.614592 2.162300 2.786337 1.120376 2.714842 2.176597 3.307050 2.770986 4.246075 3.972354 5.244570 5.206260 4.347960 6.402142 5.728934 6.641848 7.689784 8.892296 7.908125 10.118601 9.270652 10.293368 11.399187 1.803351 0.000000 5.661738 10.299516 2.156048 2.792193 2.712352 1.120939 3.307113 2.177704 2.781815 3.526369 3.982549 4.783099 4.631133 4.976390 5.947829 6.219595 6.651634 6.934448 7.881500 7.519858 9.195868 8.890179 9.652302 10.291990 3.722497 2.523066 0.000000 4.688031 9.052661 2.123282 3.420279 3.382717 1.103649 3.867543 2.156171 2.705828 2.690348 4.620749 4.144718 4.960763 5.862673 6.347287 7.069373 7.295457 6.060769 6.824063 6.915130 8.211918 8.288153 8.868192 9.186511 4.217396 3.730465 1.800186 0.000000 7.405408 12.193083 2.754810 2.138448 2.167021 3.315904 1.114310 2.776376 4.089562 5.073714 2.972965 6.379223 3.994313 3.536155 5.141369 4.789622 5.489106 8.700825 9.718102 9.194670 11.044180 10.589289 11.444721 12.179454 2.452564 3.090611 4.018916 4.116756 0.000000 8.305682 13.295058 3.425397 2.127652 2.161761 3.860703 1.100586 3.405425 4.606590 5.913823 2.670445 7.107719 4.055466 2.595133 5.010419 3.925814 4.978624 9.549364 10.679983 9.875460 11.967934 11.259945 12.237405 13.188525 2.499404 2.463117 4.096019 4.900482 1.789668 0.000000 6.658246 10.923037 2.805626 2.148918 3.373456 2.175864 2.812912 1.115007 4.149928 4.512387 2.965325 6.039370 3.125849 4.299946 4.489613 5.365305 5.463141 8.056513 8.801494 8.896942 10.208598 10.291172 10.890952 11.140254 4.188270 4.057215 3.093531 2.433299 2.674067 3.819014 0.000000 7.177590 11.371301 3.426810 2.112281 3.849346 2.151683 3.399010 1.103509 4.622263 5.080917 2.661686 6.557101 2.616224 4.029526 3.938108 4.984988 4.967762 8.549648 9.284735 9.370888 10.675782 10.751064 11.350950 11.595011 4.899508 4.056953 2.426345 2.489862 3.795682 4.218446 1.797772 0.000000 4.095696 9.230925 2.095363 4.834037 2.587357 3.403634 4.000168 4.590342 1.108765 2.174926 6.228303 2.706712 7.230347 6.900693 8.584115 8.306529 9.077212 5.127881 6.403498 5.271550 7.561755 6.636256 7.667937 8.898100 2.298316 2.992838 3.739030 3.727998 4.165020 4.648425 4.812350 5.488006 0.000000 4.103745 9.154602 2.164224 4.588543 2.791542 2.753972 4.222185 4.202531 1.123113 2.188197 5.965727 2.820933 6.882307 6.713394 8.229725 8.088774 8.780568 5.167689 6.387151 5.394736 7.566499 6.754936 7.731283 8.865497 3.103935 2.640132 2.585443 3.059504 4.745273 4.890925 4.754782 4.827021 1.791874 0.000000 2.553323 7.201625 2.877284 5.296613 4.273242 2.856810 5.300040 4.237184 2.198350 1.105047 6.625834 2.145321 7.110943 7.744558 8.508262 9.039864 9.396636 3.896868 4.745841 4.758102 6.104807 6.115302 6.694708 7.178542 4.717996 4.559457 3.191454 2.183197 5.475780 6.272432 4.387318 4.661852 3.099557 2.508651 0.000000 2.695795 7.409687 2.694673 5.335896 4.042235 3.323075 4.977788 4.424305 2.173485 1.104625 6.679593 2.169838 7.244721 7.741721 8.647417 9.061658 9.482743 4.022102 4.917101 4.822771 6.262406 6.189818 6.811631 7.361081 4.168147 4.698640 4.059549 2.871671 4.819054 5.956501 4.227238 5.147391 2.564091 3.098077 1.782584 0.000000 2.123287 6.953145 4.164182 7.070217 5.092546 5.101400 6.418807 6.440032 2.858155 2.191958 8.483496 1.110148 9.283886 9.325168 10.685592 10.717797 11.355168 2.760099 4.077543 2.849440 5.109614 4.201521 5.166629 6.484883 4.835981 5.461860 5.458228 4.870041 6.414587 7.172114 6.469099 7.189416 2.578627 3.296945 3.080393 2.492872 0.000000 2.122636 6.938519 4.190424 6.944823 5.140482 4.745711 6.555624 6.255485 2.757752 2.190696 8.347429 1.111063 9.113157 9.209678 10.503667 10.585462 11.191235 2.755635 4.068206 2.849465 5.099332 4.198282 5.158903 6.471996 5.168917 5.179173 4.756431 4.482143 6.827541 7.300193 6.543562 6.804739 2.969520 2.582257 2.549186 3.100470 1.805545 0.000000 9.007748 13.036420 5.019757 2.744765 5.114738 4.040958 4.066094 2.559848 6.395380 6.894628 2.196308 8.412940 1.093670 3.445727 2.159533 3.908331 3.434954 10.401626 11.083022 11.262217 12.491926 12.650932 13.223762 13.349017 6.049803 5.438100 4.407384 4.398754 4.199966 4.617907 2.601108 2.075206 7.108311 6.721070 6.572759 6.754157 8.938226 8.759353 0.000000 9.978783 14.886021 5.063111 2.720656 3.920657 5.019369 2.760809 4.185722 6.293978 7.571886 2.195180 8.826568 3.444911 1.094721 3.908432 2.158951 3.437062 11.253212 12.343554 11.621731 13.655774 13.010714 13.968632 14.840345 4.434418 3.840787 5.008214 6.054626 3.415342 2.005748 4.735484 4.578394 6.493162 6.388889 7.736065 7.679222 9.012073 8.922814 4.368906 0.000000 11.470102 15.415187 7.322509 4.651901 7.134099 6.406815 5.862675 4.931026 8.729899 9.335437 3.455338 10.847652 2.166679 3.910786 1.096483 3.428528 2.177784 12.862282 13.533899 13.707015 14.941959 15.098641 15.681610 15.771214 8.005173 7.334111 6.609771 6.835101 6.002750 6.040408 4.995863 4.406646 9.377757 8.982504 9.016546 9.198168 11.349389 11.149803 2.465317 5.004900 0.000000 12.245103 17.001015 7.351516 4.638782 6.336963 7.068023 5.042127 5.936533 8.659160 9.844576 3.454835 11.172204 3.911823 2.164126 3.427949 1.096465 2.180677 13.559090 14.580623 14.006110 15.925225 15.403991 16.314973 17.047444 6.866725 6.258981 7.038993 8.001430 5.465004 4.381662 6.357895 6.007531 8.921610 8.748931 9.897551 9.887990 11.405432 11.286194 5.004782 2.465810 4.342399 0.000000 12.925457 17.278930 8.290016 5.388381 7.649915 7.647241 6.267679 6.254497 9.699881 10.617756 3.969413 12.072536 3.452064 3.450463 2.185487 2.187640 1.094842 14.300736 15.143722 14.963161 16.536975 16.373028 17.120098 17.504622 8.368498 7.697234 7.707152 8.349390 6.525790 5.987785 6.497290 5.977355 10.165996 9.861603 10.466836 10.560680 12.449287 12.278101 4.336595 4.338050 2.520358 2.522261 0.000000 2.590093 2.639196 7.250761 9.770612 8.625599 7.385928 9.674922 8.585913 6.289010 4.795324 11.057428 4.062780 11.353879 12.244458 12.719693 13.513671 13.750762 2.181048 1.094580 3.450476 2.177263 3.925150 3.452160 2.731735 8.761608 8.992349 7.745858 6.512661 9.594776 10.659283 8.420331 8.904127 6.651014 6.582457 4.598280 4.805136 4.537761 4.527077 10.625736 12.260806 13.051393 14.407887 14.794819 0.000000 2.783504 6.225734 6.227479 9.091795 7.067923 6.986457 8.505642 8.447864 4.780409 4.113936 10.509891 2.593011 11.318366 11.313398 12.717902 12.711066 13.378082 2.195277 3.452018 1.093839 3.920562 2.171171 3.436370 5.406715 6.817092 7.182123 7.085090 6.687619 8.635974 9.184613 8.602985 9.069500 4.562831 4.756435 4.627260 4.638334 2.347568 2.356701 10.961682 10.942336 13.374805 13.363361 14.471130 4.362896 0.000000 4.658979 5.831844 8.703804 11.566917 9.545395 9.407183 10.986966 10.875923 7.261166 6.493079 12.983846 4.965373 13.760972 13.793616 15.163474 15.190581 15.849472 3.441231 3.925849 2.170507 3.440667 1.095306 2.176070 4.681549 9.253844 9.627378 9.470967 9.022236 11.092473 11.651022 11.000661 11.447642 7.025480 7.186537 6.880516 6.925745 4.717546 4.716938 13.360554 13.409774 15.789687 15.836171 16.941681 5.020420 2.484654 0.000000 5.330247 3.974198 10.083311 12.903313 11.157249 10.573422 12.498091 11.984145 8.742858 7.628923 14.296130 6.228018 14.876123 15.272005 16.280289 16.638377 17.129263 3.933071 3.452996 3.449006 2.186386 2.182484 1.096386 2.714867 10.994873 11.332801 10.720342 9.957413 12.518043 13.295571 11.986444 12.437647 8.702203 8.770134 7.783553 7.899054 6.198048 6.189807 14.315443 15.032612 16.772229 17.389105 18.211850 4.353266 4.343745 2.519226 0.000000 5.845080 2.068381 10.776035 13.445378 12.035601 11.041976 13.229712 12.332450 9.606565 8.254040 14.775075 7.109821 15.142725 15.899372 16.517219 17.207265 17.515118 4.644669 3.481566 4.876803 2.200328 4.056703 2.651097 1.120369 12.016536 12.306017 11.281020 10.237531 13.170691 14.143605 12.213474 12.661304 9.757411 9.742957 8.189758 8.360906 7.282656 7.270143 14.438247 15.817761 16.865649 18.057049 18.569673 3.831797 5.947043 4.745391 2.380906 0.000000 C20H24N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:17,15,16,22,10,23,13,14,20,9,5,6,7,8,12,19,24,21,11,18,3,4,2,1/E:(2,3)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s1s10;s11;s11;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s2s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8646349 0.0516347 0.0490486 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= 18528 NPrTT= 94104 LenC2= 13223 LenP2D= 40836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 260 261 261 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.70703326076 -1034.82915888204 -0.122125621288 -1034.93511733871 -0.105958456665 -1032.37586072357 2.559256615135 -1034.74493079212 -2.369070068549 -1035.04594466722 -0.301013875099 -1035.05780911944 -0.011864452218 -1035.06239601894 -0.004586899501 -1035.06282941165 -0.000433392706 -1035.06284696422 -0.000017552576 -1035.06285085463 -0.000003890409 -1035.06298254342 -0.000131688786 -1035.06298292247 -0.000000379056 -1035.06298275213 0.000000170341 -1035.06298300600 -0.000000253870 -1035.06298301690 -0.000000010903 -1035.06298301774 -0.000000000836 -1035.06298301794 -0.000000000201 -1035.06298301793 0.000000000016 -1035.06298302 19 1.029831699668e+03 -5.986331095757e+03 2.132488997550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 4160749568 MDV= 3294511043 LenX= 3294511043 LenY= 3294427658 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049414. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.91D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.90D+02 2.26D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.27D-01 7.36D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.15D-04 1.45D-03. 88 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.43D-08 2.43D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 6.23D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.37D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.250 -0.286 243.482 -1.419 5.523 124.837 556.363 -0.926 519.264 -2.165 23.162 209.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3236.100S 2017-05-25T12:33:09.000+02:00 -18.80257 -18.76304 -14.01238 -14.00044 -9.98580 -9.98096 -9.96775 -9.93967 -9.93490 -9.93151 -9.93053 -9.92878 -9.92832 -9.92780 -9.92719 -9.92680 -9.92292 -9.91836 -9.90804 -9.89805 -9.89766 -9.89432 -9.89330 -9.88955 -0.97986 -0.95253 -0.87501 -0.84037 -0.79496 -0.75930 -0.73294 -0.70623 -0.70419 -0.69314 -0.67444 -0.66572 -0.63807 -0.60767 -0.59585 -0.59389 -0.55605 -0.55024 -0.53612 -0.53075 -0.52199 -0.49883 -0.48510 -0.47969 -0.45421 -0.45205 -0.44275 -0.43583 -0.42925 -0.42366 -0.41833 -0.41087 -0.40507 -0.39798 -0.39681 -0.38444 -0.38193 -0.37300 -0.37084 -0.37011 -0.36255 -0.35371 -0.34685 -0.34380 -0.33707 -0.33350 -0.33099 -0.32024 -0.31691 -0.31372 -0.31021 -0.30515 -0.30155 -0.29161 -0.28834 -0.28626 -0.24404 -0.24316 -0.21675 -0.21035 -0.20708 -0.17792 -0.16187 -0.10415 -0.04678 -0.02915 -0.01738 -0.00910 0.03709 0.06421 0.06656 0.07611 0.08268 0.09407 0.09490 0.09576 0.09847 0.10219 0.10782 0.11214 0.11807 0.12151 0.12580 0.13182 0.13467 0.13796 0.14040 0.14323 0.14499 0.14878 0.15509 0.15950 0.16328 0.17191 0.17525 0.17564 0.17795 0.18499 0.18612 0.19044 0.19587 0.20343 0.20366 0.21013 0.21314 0.22077 0.22702 0.23359 0.23489 0.24235 0.24496 0.24986 0.25399 0.26731 0.26854 0.27233 0.28830 0.29139 0.29416 0.29810 0.30091 0.30622 0.31054 0.31537 0.32429 0.32615 0.32946 0.33950 0.34113 0.34434 0.34834 0.35129 0.35674 0.36183 0.36416 0.36716 0.37145 0.37470 0.37812 0.38114 0.38786 0.39104 0.39829 0.40452 0.40880 0.41340 0.41686 0.41778 0.42029 0.42808 0.43341 0.43883 0.44697 0.44897 0.45818 0.46336 0.47087 0.47230 0.47709 0.48764 0.49257 0.49442 0.50854 0.50985 0.52037 0.53489 0.55859 0.59240 0.59759 0.60519 0.61360 0.62261 0.63029 0.63353 0.64159 0.64376 0.66179 0.66410 0.69060 0.70902 0.71654 0.72043 0.73344 0.74384 0.77255 0.80779 0.81811 0.82831 0.83097 0.84068 0.85273 0.87272 0.88012 0.89778 0.91146 0.91632 0.93309 0.94078 0.94334 0.94458 0.95628 0.97009 0.97395 0.98628 0.99191 1.00513 1.01256 1.01924 1.02892 1.03579 1.04704 1.05703 1.07196 1.08731 1.09759 1.10741 1.12672 1.14033 1.14776 1.15389 1.15996 1.17007 1.18667 1.19995 1.21987 1.25331 1.25942 1.27157 1.28049 1.30476 1.33928 1.34963 1.40914 1.46634 1.49299 1.53339 1.56851 1.58443 1.66962 1.78914 22.25688 22.30857 22.47973 22.48692 22.52293 22.52914 22.55726 22.56496 22.56745 22.57658 22.59057 22.62563 22.63526 22.64744 22.65856 22.67683 22.69069 22.69105 22.76133 22.78260 31.54029 31.57101 41.52688 41.55378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262520 -0.205766 -0.070724 -0.175768 -0.361609 -0.363140 -0.386126 -0.411969 -0.329336 -0.430929 0.469694 -0.309954 -0.377389 -0.381436 -0.234515 -0.225796 -0.268057 0.390783 -0.510084 -0.351358 0.408724 -0.208386 -0.396040 -0.199192 0.208107 0.187082 0.185323 0.214649 0.216694 0.205695 0.211382 0.217386 0.202016 0.173516 0.226755 0.236810 0.209282 0.204550 0.232569 0.215543 0.218604 0.218613 0.225580 0.292293 0.255079 0.230117 0.236716 0.166530 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 N N C C C C C C C C C C C C C C C C C C C C -0.262520 -0.205766 -0.070724 -0.175768 0.033580 0.036832 0.036263 0.016799 0.046195 0.032637 0.469694 0.103877 -0.144820 -0.165893 -0.015910 -0.007183 -0.042476 0.390783 -0.217791 -0.096278 0.408724 0.021731 -0.159324 -0.032661 0.00000 8.37209646e-02 -2.19269576e+00 -3.32702940e-01 3.69250496e+02 -2.85930588e-01 2.43482060e+02 -1.41885156e+00 5.52345402e+00 1.24837098e+02 -12.3184 -0.0005 -0.0004 0.0015 1.3100 3.9165 11.0896 17.8767 22.9841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4323 17.6364 22.4730 36.8573 55.4373 66.6213 87.4754 108.3836 114.9391 123.9477 142.0243 145.2404 181.6454 205.0045 215.6561 238.3914 252.9116 256.9191 287.8711 299.3915 316.5715 387.8803 408.4825 420.8928 431.6021 446.3677 447.2410 454.4214 478.9808 516.3515 545.5003 561.6400 593.6965 614.5051 624.5677 634.4877 688.0265 690.7882 719.4386 745.9484 756.7328 773.1376 779.2535 790.0843 815.6189 843.3574 874.1388 880.3144 893.7811 906.1640 917.7453 921.2279 955.0405 956.5172 975.2077 976.4177 978.2616 978.4275 995.4223 999.2810 1013.7649 1032.5135 1050.6903 1059.8165 1070.1195 1081.3623 1087.2255 1090.0981 1098.1855 1119.9959 1138.8085 1144.8217 1153.6772 1171.0574 1177.8755 1186.8014 1199.9169 1200.1276 1213.8339 1237.3467 1244.0976 1263.2413 1279.9654 1284.3711 1287.3309 1290.4564 1306.4068 1326.5128 1342.0736 1346.3348 1358.5050 1367.8236 1374.2849 1378.7540 1380.0268 1384.7165 1400.0171 1404.1962 1446.3000 1449.2081 1453.2261 1457.5970 1462.8978 1466.5574 1467.6658 1471.7146 1479.4788 1491.9873 1495.5816 1579.3818 1581.3115 1603.8057 1618.1423 1627.0212 2825.3583 2848.0279 2861.2921 2869.4649 2909.8957 2919.6760 2944.6238 2994.9421 3003.5506 3013.2500 3029.5882 3052.6775 3056.4867 3081.9217 3091.7028 3121.0843 3127.7240 3128.6180 3148.4793 3148.8952 3157.4849 3164.2068 3168.9304 3170.1780 4.6940 4.0864 5.7420 5.4894 3.3846 4.2861 4.7901 2.3701 4.1589 5.8800 4.0805 2.8701 2.6217 4.2984 3.7747 2.7276 2.5262 3.0375 3.6574 2.5938 4.4246 2.0010 2.8992 4.0167 6.1531 2.8320 3.5928 4.3147 2.8832 2.9047 4.7277 4.1555 6.0184 6.1691 2.3630 6.7552 2.0470 1.8022 3.9115 5.9331 1.8838 3.4490 1.1787 1.4098 1.2908 1.5569 1.4934 1.2849 1.3316 4.6252 1.4301 3.8232 2.1559 1.3925 1.3509 1.3178 5.1414 5.4206 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