Gaussian 09 GINC-KIMIK2125 CBGUSER 000083827 EM64L-G09RevD.01 15-Jun-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 278.1974999999998 0 1 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2937.inp" -scrdir="/scratch/" chk=000083827.chk nprocshared=8 mem=31GB #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 000083827 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 14 17 14 15 5 6 13 7 10 23 9 11 24 8 14 25 9 12 26 27 28 11 29 30 31 32 15 33 34 35 36 37 16 18 19 38 39 40 20 41 21 42 22 43 22 44 45 1.3634 1.4311 1.2236 1.229 1.477 1.4725 1.4604 1.5511 1.5341 1.0969 1.5434 1.5324 1.0959 1.5487 1.505 1.0979 1.5437 1.5288 1.0997 1.0977 1.0974 1.5309 1.0949 1.0965 1.0966 1.0948 1.5173 1.0968 1.095 1.0955 1.0947 1.0955 1.4926 1.376 1.3761 1.0942 1.0932 1.0941 1.3949 1.085 1.3948 1.0857 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 8 8 8 15 15 33 4 4 4 35 35 36 1 1 2 3 3 12 15 15 18 1 1 1 38 38 39 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 13 13 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 12 26 12 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 2 7 7 12 16 16 18 19 19 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 115.4487 102.7846 112.9406 112.9372 107.5403 104.0698 112.2771 111.5104 109.4653 111.8263 106.4214 104.4131 112.8563 112.1403 108.8567 112.0116 112.1819 108.7759 107.6034 112.6907 108.9105 106.3953 111.8831 113.9334 106.3503 111.4146 106.245 106.4208 112.7113 109.1484 109.4073 108.8727 110.5341 105.931 104.6326 112.8648 110.6255 111.8924 109.4537 107.3733 104.6058 110.654 112.8183 109.3973 111.9465 107.4176 112.0092 109.637 109.7883 107.3411 110.3023 107.6366 109.9821 113.9895 109.9817 107.9867 106.6079 108.0041 126.4129 109.533 124.0541 122.3356 119.2565 118.4079 118.6088 118.6191 122.772 110.2038 108.0863 110.2339 108.7454 110.7487 108.7551 118.617 122.8645 118.5075 118.611 122.13 119.258 119.9992 120.0213 119.9789 120.0063 120.0149 119.9787 119.9945 119.9976 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 5 5 5 29 29 29 30 30 30 8 8 33 33 34 34 3 3 12 12 15 15 19 19 15 15 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 44 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 7 38 39 40 7 10 23 7 10 23 9 11 24 9 11 24 35 36 37 35 36 37 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 12 26 9 12 26 9 12 26 1 2 1 2 1 2 6 27 28 6 27 28 6 27 28 15 33 34 15 33 34 15 33 34 6 31 32 6 31 32 6 31 32 3 16 3 16 3 16 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 -0.0016 179.976 -61.2155 -179.9282 61.3302 -75.5998 42.8023 163.9255 162.3952 -79.2026 41.9205 76.2286 -42.5492 -164.4382 -161.7642 79.4581 -42.431 179.5536 58.1238 -63.3284 63.4476 -57.9823 -179.4344 57.1844 -68.1686 176.9566 -56.3072 178.3398 63.4649 179.4188 54.0658 -60.809 -26.3106 -148.2029 91.4677 89.3304 -32.5619 -152.8912 -147.7344 90.3733 -29.9561 -59.4868 179.414 63.9219 54.0957 -67.0035 177.5043 178.6049 57.5057 -57.9864 25.5296 -92.1812 147.4442 -89.2853 153.0038 32.6292 147.9732 30.2624 -90.1122 -38.7846 -166.2835 76.8105 84.3927 -43.1063 -160.0123 -157.7912 74.7099 -42.1961 63.1726 -116.8491 -61.8826 118.0957 178.83 -1.1917 40.1917 161.4479 -82.5887 169.0296 -69.7142 46.2492 -75.4676 45.7886 161.7521 -56.7607 -175.8105 66.1388 175.499 56.4492 -61.6015 60.1044 -58.9454 -176.9961 0.5402 119.1075 -121.9444 123.068 -118.3647 0.5834 -118.036 0.5313 119.4793 -29.9497 150.0907 90.4449 -89.5146 -152.5577 27.4828 -149.9601 30.0131 30.0007 -150.0261 179.9813 1.2073 0.0092 -178.7648 -179.9791 0.3983 -0.007 -179.6296 -0.0047 -179.7406 178.8235 -0.9124 0.0003 -179.9085 179.6339 -0.2748 -0.0017 -179.9565 179.7343 -0.2205 0.004 179.9587 179.9128 -0.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15931 NPrTT= 80731 LenC2= 14216 LenP2D= 45224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00329 0.00429 0.00477 0.00564 0.00796 0.00892 0.01153 0.01279 0.01825 0.01906 0.02121 0.02156 0.02156 0.02157 0.02170 0.02204 0.02263 0.02283 0.02354 0.02370 0.02601 0.02982 0.03051 0.03490 0.03705 0.03860 0.04146 0.04327 0.04466 0.04691 0.04816 0.04899 0.05144 0.05364 0.05380 0.05511 0.05830 0.05901 0.06021 0.06295 0.06886 0.06946 0.06958 0.06999 0.07636 0.07941 0.08400 0.08541 0.08983 0.09565 0.09924 0.10130 0.10735 0.11607 0.12004 0.12885 0.14787 0.15817 0.15932 0.15994 0.15999 0.16000 0.16001 0.16003 0.16010 0.16019 0.16048 0.16214 0.16374 0.18076 0.21261 0.21946 0.21970 0.22007 0.22571 0.24194 0.24821 0.24990 0.25053 0.25210 0.25572 0.25809 0.26168 0.26586 0.27380 0.28535 0.29142 0.29807 0.30498 0.30753 0.31466 0.31750 0.33082 0.33826 0.33895 0.33948 0.33981 0.34049 0.34055 0.34068 0.34117 0.34171 0.34184 0.34215 0.34240 0.34271 0.34287 0.34328 0.34342 0.34448 0.34617 0.35268 0.35272 0.35298 0.35325 0.35461 0.37122 0.38161 0.42382 0.42539 0.43252 0.46451 0.46519 0.49147 0.49550 0.51613 0.86957 0.92192 RFO step: Lambda=-6.15228663D-08. 1 2 0.00121858 0.00000063 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D128 D129 D130 D131 D132 D133 D134 D135 2.64725 2.80339 2.36878 2.39836 2.83172 2.83544 2.79849 2.95975 2.96587 2.08292 2.92918 2.97436 2.08753 2.94453 2.88910 2.09251 2.93342 2.91574 2.09485 2.09543 2.08799 2.96016 2.08639 2.08711 2.08729 2.08744 2.89100 2.10071 2.08877 2.08768 2.11041 2.08674 2.84471 2.68625 2.68677 2.08416 2.07786 2.08362 2.66690 2.06871 2.66160 2.06957 2.67317 2.07028 2.67657 2.07015 2.07089 2.00827 1.76966 1.98553 1.99352 1.86066 1.84049 1.92510 1.96180 1.89793 1.97396 1.87745 1.83119 1.91716 1.94979 1.91826 1.96604 1.91111 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2.08711 2.08729 2.08744 2.89098 2.10070 2.08876 2.08769 2.11037 2.08674 2.84473 2.68621 2.68671 2.08413 2.07786 2.08360 2.66694 2.06869 2.66161 2.06955 2.67315 2.07028 2.67657 2.07015 2.07088 2.00807 1.76962 1.98563 1.99353 1.86088 1.84048 1.92515 1.96168 1.89798 1.97381 1.87731 1.83124 1.91723 1.94980 1.91814 1.96616 1.91108 1.84033 1.88787 2.07502 1.89115 1.85066 1.94053 2.01062 1.81865 1.95649 1.87999 1.84476 1.93736 1.91465 1.89191 1.90983 1.92043 1.88894 1.81528 1.95431 1.91856 1.96570 1.93909 1.87173 1.81061 1.93123 1.94829 1.93840 1.96238 1.87397 1.99120 1.90162 1.92316 1.87587 1.91714 1.84876 1.90398 2.00290 1.90190 1.88332 1.88326 1.88507 2.11975 2.00899 2.15444 2.11547 2.09566 2.07199 2.13814 2.06693 2.07811 1.92771 1.83010 1.91764 1.94247 1.90472 1.94043 2.10086 2.09948 2.08285 2.10415 2.05879 2.12025 2.09614 2.09357 2.09348 2.09430 2.09482 2.09406 2.09281 2.09457 2.09580 0.06190 -3.07566 -1.05230 3.13657 1.04987 -1.33576 0.75291 2.88955 2.79902 -1.39549 0.74114 1.30935 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-3.14159 -0.00064 -0.00137 3.14086 3.14021 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.006271 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144515e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 14 17 14 15 5 6 13 7 10 23 9 11 24 8 14 25 9 12 26 27 28 11 29 30 31 32 15 33 34 35 36 37 16 18 19 38 39 40 20 41 21 42 22 43 22 44 45 1.4009 1.4835 1.2535 1.2692 1.4985 1.5004 1.4809 1.5662 1.5695 1.1022 1.5501 1.574 1.1047 1.5582 1.5288 1.1073 1.5523 1.5429 1.1085 1.1089 1.1049 1.5665 1.1041 1.1045 1.1045 1.1046 1.5299 1.1116 1.1053 1.1048 1.1168 1.1043 1.5054 1.4215 1.4218 1.1029 1.0996 1.1026 1.4113 1.0947 1.4085 1.0952 1.4146 1.0955 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 8 8 8 15 15 33 4 4 4 35 35 36 1 1 2 3 3 12 15 15 18 1 1 1 38 38 39 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 13 13 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 12 26 12 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 2 7 7 12 16 16 18 19 19 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 115.0654 101.3939 113.7627 114.2202 106.6083 105.4525 110.3002 112.4031 108.7433 113.0998 107.57 104.9194 109.845 111.7146 109.9084 112.6458 109.4986 105.4393 108.1669 118.8844 108.3554 106.0431 111.1885 115.198 104.195 112.1016 107.7219 105.6913 111.0016 109.7067 108.393 109.4223 110.0298 108.2364 104.0133 111.9731 109.9276 112.6253 111.0941 107.2433 103.735 110.6571 111.6229 111.0684 112.4331 107.3727 114.0838 108.9511 110.1894 107.4901 109.8428 105.9235 109.086 114.7567 108.9712 107.9056 107.9074 108.008 121.4515 115.0984 123.4497 121.2089 120.074 118.7128 122.5099 118.4261 119.0635 110.4534 104.8631 109.8722 111.2971 109.1217 111.1786 120.372 120.2856 119.3425 120.561 117.9536 121.4853 120.1001 119.9515 119.9484 119.9937 120.0237 119.9826 119.9094 120.0096 120.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 17 17 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 5 5 5 29 29 29 30 30 30 8 8 33 33 34 34 3 3 12 12 15 15 19 19 15 15 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 7 38 39 40 7 10 23 7 10 23 9 11 24 9 11 24 35 36 37 35 36 37 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 12 26 9 12 26 9 12 26 1 2 1 2 1 2 6 27 28 6 27 28 6 27 28 15 33 34 15 33 34 15 33 34 6 31 32 6 31 32 6 31 32 3 16 3 16 3 16 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 3.5622 -176.1972 -60.2679 179.7294 60.1669 -76.5429 43.1321 165.5616 160.3652 -79.9598 42.4697 75.0155 -44.0621 -165.3799 -162.2069 78.7155 -42.6023 179.1686 57.9824 -63.2506 63.3999 -57.7863 -179.0193 63.7593 -65.2474 -178.3499 -51.3087 179.6846 66.5821 -177.3246 53.6687 -59.4338 -25.4426 -147.3305 93.5728 90.3242 -31.5637 -150.6604 -146.0554 92.0567 -27.0399 -60.8612 178.0842 60.0885 53.7707 -67.2839 174.7203 179.5747 58.52 -59.4757 28.0321 -91.1536 149.3281 -88.2233 152.591 33.0728 147.4928 28.3072 -91.2111 -47.1157 -176.045 68.657 74.0746 -54.8547 -170.1527 -164.8887 66.182 -49.116 120.3463 -59.4078 -2.8729 177.373 -125.0723 55.1736 45.9916 167.2135 -73.9885 176.5519 -62.2262 56.5719 -67.5854 53.6365 172.4345 -66.7315 173.1661 57.3597 164.7914 44.689 -71.1174 47.7049 -72.3975 171.7961 -1.5738 117.3296 -122.3248 119.8805 -121.2161 -0.8705 -119.7893 -0.8859 119.4597 -3.7873 176.9568 117.1313 -62.1246 -128.0643 52.6797 -178.516 1.2503 0.7487 -179.4851 179.6687 -0.3377 -0.0962 179.8974 -179.8298 0.2071 -0.0553 179.9817 0.1589 -179.9123 -179.8348 0.094 0.1437 -179.8541 -179.8946 0.1076 -0.07 179.892 -179.9988 -0.0367 -0.0808 179.9571 179.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310116 0.000000 4.851438 3.910751 0.000000 2.579477 4.084771 5.451359 0.000000 2.855912 3.429604 4.509021 1.476979 0.000000 3.399516 4.952365 5.309359 1.472539 2.304863 0.000000 2.344293 2.413436 3.155433 2.442982 1.551078 2.889181 0.000000 2.916591 3.493467 2.843568 2.917523 2.572563 2.569990 1.548677 0.000000 3.015979 4.459187 4.335534 2.415672 2.872191 1.543407 2.561930 1.543696 0.000000 4.274511 4.750028 4.732511 2.374149 1.534097 2.423804 2.550350 3.017198 3.230460 0.000000 4.529039 5.568062 5.247378 2.374845 2.425601 1.532381 3.228669 3.008906 2.552055 1.530861 0.000000 3.317610 3.549901 2.409826 4.224348 3.937298 3.912727 2.580056 1.528822 2.538436 4.511594 4.489928 0.000000 3.640626 5.129101 6.818753 1.460417 2.448630 2.444873 3.755862 4.360919 3.731410 3.020868 3.025345 5.683877 0.000000 1.363359 1.223647 3.820291 2.945257 2.484641 3.749020 1.504965 2.541946 3.302414 3.857777 4.482130 2.933739 4.113566 0.000000 4.174838 3.481649 1.228953 5.221074 4.543575 5.092508 3.037931 2.525491 3.893100 5.052498 5.381268 1.517295 6.652714 3.342678 0.000000 4.765830 3.755798 2.351850 6.340067 5.722220 6.352336 4.171545 3.847162 5.087256 6.420394 6.795069 2.585529 7.749470 3.992057 1.492615 0.000000 1.431098 2.722087 5.861812 3.803130 4.170474 4.695264 3.674929 4.244609 4.291680 5.645368 5.911200 4.316361 4.579910 2.362959 5.048856 5.265663 0.000000 5.086036 4.522188 3.525006 6.867225 6.514144 6.776585 4.993864 4.430075 5.366981 7.279142 7.429004 2.950284 8.282407 4.647691 2.467457 1.376049 5.374643 0.000000 5.475659 3.907963 2.818002 7.100417 6.284558 7.298698 4.778968 4.813372 6.179094 7.005119 7.623196 3.780294 8.439064 4.498425 2.467598 1.376060 5.856784 2.415984 0.000000 6.055978 5.307906 4.695699 8.069552 7.720793 8.078643 6.200378 5.776135 6.685308 8.574410 8.783251 4.320468 9.446151 5.649890 3.746565 2.382826 6.070132 1.394888 2.789808 0.000000 6.386608 4.795300 4.190891 8.268792 7.527972 8.521222 6.028510 6.074948 7.353108 8.342901 8.947964 4.924578 9.583698 5.527644 3.746486 2.382645 6.500831 2.789619 1.394754 2.415984 0.000000 6.643472 5.426476 4.961771 8.702039 8.168821 8.866216 6.644358 6.481053 7.571378 9.046027 9.464907 5.142032 10.042664 6.033128 4.243948 2.751334 6.598004 2.415931 2.416087 1.394801 1.395015 0.000000 3.161263 3.328439 5.049358 2.147770 1.096883 3.288775 2.177820 3.514058 3.916371 2.192683 3.347247 4.737488 2.620908 2.671150 5.143293 6.182253 4.251882 7.054615 6.543855 8.162960 7.725709 8.461341 0.000000 4.019223 5.846428 6.294841 2.150087 3.293554 1.095862 3.935305 3.503411 2.162480 3.347177 2.192685 4.691155 2.628985 4.625989 5.994026 7.202348 5.149246 7.479292 8.224663 8.758371 9.402772 9.640847 4.178034 0.000000 3.259194 2.500470 2.585256 3.382666 2.154341 3.792159 1.097878 2.169288 3.469174 2.789027 3.770032 2.939386 4.569301 2.098333 2.839261 3.961787 4.452486 5.025131 4.317101 6.185040 5.624814 6.438073 2.483002 4.876310 0.000000 3.957967 4.262068 2.609815 3.480243 2.908109 2.894151 2.136928 1.099652 2.131192 2.790226 2.772561 2.120621 4.820712 3.426760 2.722543 4.196387 5.312955 4.909989 5.086304 6.285244 6.423770 6.934224 3.861673 3.834715 2.338872 0.000000 4.052337 5.415502 4.608780 3.373583 3.808625 2.167626 3.479225 2.164320 1.097732 3.826655 2.845226 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4.231669 4.182210 5.048381 4.989038 6.385046 6.899940 7.038989 7.313352 8.405208 8.634988 9.121622 4.251768 2.815791 4.165351 2.358947 2.587406 3.747873 2.412771 2.971481 1.780123 0.000000 3.764417 5.414036 3.116161 4.885223 4.720798 4.171973 3.553624 2.174973 2.685906 4.995763 4.681041 1.111648 6.338129 4.197070 2.144399 2.872561 5.042520 2.959235 4.199859 4.302127 5.232983 5.276490 5.647272 4.814136 3.914156 2.534242 2.498861 2.927415 4.762524 6.100003 5.711721 4.254622 0.000000 2.228523 4.024745 3.196592 4.459711 4.271523 4.289840 2.860598 2.186233 2.910571 5.072653 5.105783 1.105327 5.911156 2.884593 2.170295 2.840304 3.397739 2.869908 4.187321 4.212283 5.198443 5.210868 4.973424 5.006931 3.273176 3.058445 3.332552 2.700956 4.979600 6.123878 6.161971 5.045540 1.769667 0.000000 4.971387 4.954712 7.525606 2.117419 3.437568 2.779085 4.552394 4.947070 4.032702 4.029971 3.654349 6.265167 1.104755 4.642890 7.454620 8.782731 5.562330 9.113199 9.921858 10.477595 11.185551 11.439491 3.683436 2.477842 5.491121 5.397882 4.767280 3.992209 5.105414 4.116094 3.532464 4.653978 6.664200 6.274140 0.000000 5.561585 5.056769 7.055589 2.196682 2.819435 2.827739 4.304448 4.847402 4.299945 2.879960 2.861564 6.348912 1.116783 4.823773 7.282725 8.733141 6.404991 9.324405 9.707290 10.726349 11.058297 11.523139 2.946950 2.953139 4.994025 4.963438 5.007457 4.676332 3.973556 2.584784 2.539951 3.952415 6.827637 6.610462 1.796200 0.000000 4.687013 3.859769 7.081842 2.115582 2.766555 3.442327 4.010345 4.937958 4.559228 3.663415 4.016144 6.271990 1.104256 3.947679 7.202780 8.551004 5.202587 9.062961 9.533239 10.413198 10.822081 11.223856 2.468619 3.686365 4.731981 5.369077 5.509424 4.590709 4.664711 3.558031 4.077836 5.096210 6.932286 6.256579 1.786078 1.796965 0.000000 2.135552 2.660189 5.811453 5.174758 5.138499 5.994803 4.178715 4.886198 5.328883 6.612953 7.093939 4.693430 6.105700 2.727758 5.247784 5.670529 1.102889 5.641039 6.589046 6.527625 7.359399 7.334274 5.111401 6.579553 4.551616 5.887178 6.226928 4.670297 6.851179 7.315328 7.956663 7.569038 5.530475 3.781610 6.414311 7.092226 5.809159 0.000000 2.060725 3.767118 6.247237 5.046877 5.439462 5.550268 4.533037 4.741739 4.724303 6.818271 6.890236 4.458874 6.019805 3.316889 5.419924 5.810728 1.099554 5.443150 6.982850 6.352357 7.710220 7.434449 5.708387 5.897314 5.210200 5.842242 5.458015 3.803407 7.167254 7.627195 7.714372 7.286711 4.992811 3.435307 6.053497 7.067185 5.970489 1.818320 0.000000 2.128029 2.696249 6.536376 4.190792 4.614259 5.130844 4.128694 4.837101 4.796521 6.138782 6.415191 5.081075 4.857757 2.717988 6.015265 6.726978 1.102604 6.691575 7.811393 7.735653 8.719537 8.688252 4.602460 5.497157 4.838280 5.879299 5.756909 4.013058 6.653942 6.744671 7.110344 7.056596 5.808335 4.274566 4.961850 5.934657 4.551919 1.796885 1.816798 0.000000 4.300341 6.116770 4.059485 6.696427 6.495284 6.293519 5.050930 4.152297 4.774630 7.087893 6.989664 2.638095 8.152558 5.092552 2.801450 2.188293 5.062651 1.094715 3.447582 2.168914 3.923275 3.435763 7.214963 6.892145 5.217515 4.691465 4.744673 4.570419 6.801732 8.171773 8.042282 6.656837 2.428341 2.302969 8.438976 8.817293 8.547124 5.244207 4.732760 6.085129 0.000000 6.186364 6.564398 2.454678 7.777090 6.744120 7.625608 5.401549 5.121379 6.560761 6.901619 7.520499 4.197355 9.149780 5.956617 2.675589 2.163479 7.177731 3.431892 1.095172 3.920692 2.189610 3.449111 7.154712 8.609142 4.675712 4.936860 6.724321 6.950784 6.069738 7.746201 8.574839 7.120324 4.620759 4.637664 9.886504 9.480493 9.371615 6.910341 7.482923 8.086302 4.339000 0.000000 6.465489 8.136996 5.835217 9.154628 8.880677 8.787714 7.374227 6.589478 7.264723 9.469511 9.437201 5.050062 10.604624 7.280256 4.739610 3.449575 6.897188 2.176170 3.921379 1.095544 3.443287 2.179123 9.516256 9.366504 7.366203 7.028619 7.163055 7.019661 9.073314 10.539317 10.495396 9.034291 4.811820 4.704785 10.886082 11.289689 10.934797 6.827511 6.435177 7.981667 2.494679 5.016219 0.000000 7.867990 8.499032 4.881155 10.000042 9.091466 9.814896 7.644067 7.266014 8.572749 9.359933 9.866957 6.037300 11.417378 7.931013 4.688775 3.449723 8.588146 3.924083 2.174364 3.443171 1.095477 2.181056 9.496647 10.722485 7.017322 7.222697 8.630849 8.783579 8.566921 10.242025 10.939653 9.411279 6.237432 6.212905 12.071321 11.844273 11.617669 8.191373 8.676643 9.613696 5.018743 2.528617 4.348253 0.000000 7.972896 9.149417 6.148745 10.560100 9.961661 10.281636 8.422808 7.828854 8.844150 10.417061 10.651964 6.348987 12.023177 8.459936 5.439927 3.935291 8.466077 3.440896 3.439223 2.180047 2.182434 1.095866 10.477025 11.026963 8.085751 8.036743 8.797226 8.802532 9.800239 11.415748 11.739896 10.192882 6.301801 6.231229 12.486134 12.605703 12.275241 8.151498 8.238616 9.563357 4.338382 4.358550 2.509591 2.513106 0.000000 0.5526770 0.1516665 0.1379187 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= 258 258 259 260 261 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 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= 15931 NPrTT= 80731 LenC2= 13928 LenP2D= 43904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.92D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.373756617809 -978.523101777766 -0.149345159957 -978.664097924720 -0.140996146954 -977.693648376798 0.970449547922 -978.715816810498 -1.022168433700 -978.810023060970 -0.094206250472 -978.812973173222 -0.002950112252 -978.813434796075 -0.000461622853 -978.813485825172 -0.000051029098 -978.813499890830 -0.000014065657 -978.814282689277 -0.000782798448 -978.814283835353 -0.000001146076 -978.814283367117 0.000000468236 -978.814284133518 -0.000000766401 -978.814284164902 -0.000000031384 -978.814284168177 -0.000000003274 -978.814284168485 -0.000000000308 -978.814284168575 -0.000000000090 -978.814284168585 -0.000000000010 -978.814284169 19 9.755230005832e+02 -6.102183315015e+03 2.238355831500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08052349e-01 5.57931954e-01 -1.17948027e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000391364 0.001709846 -0.013408066 -0.033576321 0.026090999 0.026059022 0.017122398 -0.034856125 0.036821663 0.015466916 0.012203937 0.000779263 -0.006225878 0.001248904 -0.006785635 -0.015453470 0.001254802 -0.009408110 -0.001157120 -0.001625328 0.007532773 0.013950535 -0.007344512 -0.004511620 -0.001081029 -0.002206713 -0.006389993 0.001794936 -0.012758651 0.013542311 0.009005197 -0.016777187 -0.002426762 0.002889499 0.003944405 0.004694053 -0.000446858 0.009575039 -0.001659070 0.024502721 -0.034717899 -0.010908760 -0.016664534 0.023792322 -0.022772988 0.042099850 -0.016240171 -0.003712340 -0.005241568 0.022083136 -0.006432669 -0.015568276 0.011092927 -0.022941883 -0.017351653 0.003784594 0.024223562 -0.005492275 0.002837712 -0.013637976 -0.005328759 0.000835401 0.012039931 -0.011629482 0.005760519 -0.000906249 0.000616861 0.005201274 0.001398213 0.003635253 0.005396748 -0.002231982 -0.003469267 -0.001471205 0.002452115 -0.000008314 -0.004831012 0.005098051 -0.000494390 -0.007334194 -0.004387181 0.001005907 0.006563250 0.000204415 -0.003816725 -0.003318129 0.004063552 0.002334627 0.000968472 0.005724594 0.005276632 -0.002166107 -0.002861224 -0.001553916 -0.005326503 -0.003382948 0.000878109 -0.004031405 -0.007923913 -0.002067116 0.005086618 -0.003771708 0.002132945 0.001257092 -0.005896121 0.011622475 -0.007982492 0.005748048 -0.001032264 0.004271512 0.004973331 -0.007927332 0.003340249 0.002004230 0.004935949 -0.001678179 -0.004337519 -0.003052289 0.005001411 0.005449179 0.005970781 -0.001492447 -0.003668805 0.006207591 -0.003420327 0.002130765 -0.003102768 0.001711755 -0.005740312 -0.003347431 0.001466241 0.005447547 -0.005968782 0.003099421 -0.000282785 0.042099850 0.011262786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.849852652559 -978.849879782640 -0.000027130081 -978.849879401345 0.000000381295 -978.849879918944 -0.000000517599 -978.849879961562 -0.000000042618 -978.849879968477 -0.000000006915 -978.849879968969 -0.000000000492 -978.849879968992 -0.000000000022 -978.849879969001 -0.000000000009 -978.849879969 9 9.739424236949e+02 -5.971991042982e+03 2.174204396296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.798881 -18.753285 -18.745984 -13.980450 -10.015790 -9.988265 -9.944008 -9.923654 -9.922393 -9.921959 -9.921382 -9.919724 -9.918779 -9.917765 -9.914969 -9.906709 -9.904840 -9.902586 -9.899085 -9.888402 -9.888320 -9.883688 -0.996898 -0.947501 -0.917187 -0.848832 -0.788567 -0.742002 -0.705055 -0.692560 -0.688212 -0.685813 -0.658449 -0.644660 -0.607268 -0.587579 -0.572780 -0.555764 -0.535631 -0.512102 -0.507589 -0.495994 -0.472877 -0.460098 -0.444453 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 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 1.13241 0.85926 0.95155 0.89468 1.23674 1.04255 1.13423 0.45063 0.25311 0.32752 1.13252 0.85915 0.97379 0.86140 1.04445 1.20254 1.13334 0.37806 0.33647 0.33509 1.13253 0.85916 0.97363 0.87335 1.32291 0.97688 1.06744 0.43688 0.33435 0.25692 1.15950 0.83073 0.83695 0.78063 0.94445 1.10697 0.93329 0.10526 0.28772 0.08691 1.17443 0.81394 0.72978 0.62218 0.83762 0.88227 0.84769 0.03821 0.15186 0.10341 1.17443 0.81400 0.73145 0.59724 0.89703 0.79567 0.87568 0.09235 0.04788 0.10572 1.17430 0.81389 0.72128 0.65986 0.88443 0.83112 0.92082 0.04980 0.01126 0.21025 1.17429 0.81403 0.71695 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-0.223922 0.276369 0.226008 0.302100 0.233836 0.187457 0.232383 0.234960 0.233744 0.229897 0.215491 0.232724 0.290561 0.224216 0.195571 0.236234 0.242054 0.222676 0.246587 0.251645 0.277645 0.229869 0.233197 0.233108 0.00000 -4.75658049e-01 -7.35214160e-02 -1.44146520e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2090 -0.1869 -3.6638 3.8627 -107.8634 -131.8991 -131.0572 -6.4733 0.5907 -6.7958 15.7432 -8.2926 -7.4506 -6.4733 0.5907 -6.7958 -121.9262 4.5051 -13.6410 -14.1326 -18.9015 -0.1054 -33.5930 -14.6115 -29.1978 2.0368 -7214.3790 -1671.4695 -931.3440 -211.5312 -116.7712 -250.5348 -34.2301 -110.3463 12.5586 -1761.7832 -1446.7218 -482.5808 -67.1419 -83.0652 -101.9529 0 -978.84988 6.041E-9 2.058E-5 11.7046528,-6.1653192,-5.5393336,-4.812736,0.4391639,-5.0524787 C01 [X(C18H23N1O3)] -0.475658 -0.0735214 -1.4414652 @ -0.000021249 -0.000036902 -0.000021046 -0.000007946 -0.000049530 -0.000034357 0.000012458 -0.000010991 0.000030392 0.000007377 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0.000002402 0.000005505 -0.000000852 0.000007477 -0.000004127 -0.000003847 -0.000016046 -0.000009293 0.000011597 0.000003947 0.000000072 -0.000005433 0.000007272 0.000008398 0.000004159 -0.000005452 0.000010968 -0.000000777 0.000001315 0.000002057 0.000000814 -0.000009718 -0.000015219 -0.000002275 -0.000002111 -0.000002909 0.000004407 -0.000002807 -0.000007968 -0.000000060 -0.000014442 0.000000116 -0.000002639 -0.000012812 -0.000001083 -0.000005174 -0.000000966 0.000003362 0.000002275 -0.000002116 -0.000007817 -0.000006539 0.000001870 -0.000001266 0.000000657 278.1974999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000083827 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15184.inp" -scrdir="/scratch/" chk=000083827-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083827 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000086 0.115632 0.025830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.596731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.9943096811 266 620 266 81 81 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 0 278.1974999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316494 0.000000 4.522310 4.855608 0.000000 3.430016 3.460766 5.415880 0.000000 3.503634 2.952681 4.380040 1.498483 0.000000 3.971137 4.606222 5.239902 1.500448 2.320592 0.000000 2.473193 2.453834 3.140616 2.457680 1.566234 2.901341 0.000000 2.878071 3.826437 2.836764 2.945794 2.551509 2.556755 1.558179 0.000000 3.194949 4.474364 4.343137 2.461338 2.889032 1.550056 2.566320 1.552297 0.000000 4.846516 4.444614 4.479862 2.441706 1.569472 2.470208 2.605771 2.967276 3.255863 0.000000 5.097347 5.315721 5.089128 2.438190 2.471367 1.573964 3.303362 2.993792 2.585607 1.566451 0.000000 2.962166 4.388361 2.441998 4.332840 3.967057 3.936359 2.618349 1.542945 2.567610 4.450077 4.456978 0.000000 4.641090 4.272493 6.773263 1.480899 2.495372 2.503505 3.793127 4.405267 3.800462 3.118899 3.106359 5.813498 0.000000 1.400863 1.253502 4.071005 2.868635 2.462800 3.710275 1.528844 2.658329 3.315152 3.894333 4.523351 3.211402 4.029504 0.000000 3.929340 4.840483 1.269157 5.398655 4.652979 5.126998 3.224156 2.578299 3.932632 4.978326 5.309194 1.529853 6.848483 3.883815 0.000000 4.756482 5.838987 2.406587 6.770936 6.094162 6.492840 4.601065 3.968812 5.168398 6.483494 6.766162 2.611386 8.234688 4.967066 1.505356 0.000000 1.483491 2.698422 5.801782 4.435402 4.665636 5.170552 3.821797 4.360385 4.524147 6.129175 6.407115 4.309394 5.375135 2.433928 5.164586 5.738257 0.000000 4.860255 6.375050 3.703584 7.243730 6.826987 6.897882 5.320839 4.541421 5.429633 7.345808 7.416907 3.007755 8.716591 5.443733 2.566494 1.421503 5.639531 0.000000 5.915287 6.640059 2.822372 7.851367 6.984735 7.640869 5.534498 5.092083 6.417112 7.268729 7.727571 3.902368 9.280259 5.937763 2.514996 1.421777 6.827111 2.450653 0.000000 6.065341 7.544414 4.864216 8.631295 8.206669 8.297325 6.680893 5.951968 6.813585 8.733135 8.817536 4.418968 10.098564 6.703221 3.853971 2.457838 6.647553 1.411264 2.825837 0.000000 6.936960 7.766463 4.230640 9.144775 8.335820 8.922652 6.849813 6.380318 7.622267 8.666270 9.078672 5.069112 10.586310 7.107437 3.818748 2.457963 7.678076 2.828608 1.408457 2.450567 0.000000 7.004158 8.172293 5.077284 9.493140 8.878769 9.214358 7.346627 6.745301 7.795291 9.321519 9.565836 5.279514 10.957955 7.443252 4.344124 2.839427 7.601235 2.448488 2.446308 1.414582 1.416382 0.000000 3.867684 2.600425 4.924107 2.146259 1.102233 3.304221 2.185741 3.502269 3.933055 2.244010 3.400682 4.786417 2.641442 2.618291 5.306970 6.692874 4.792103 7.480552 7.470046 8.816702 8.804940 9.410883 0.000000 4.610864 5.408874 6.262663 2.144066 3.302528 1.104673 3.941538 3.514583 2.188405 3.405012 2.244236 4.746974 2.646319 4.552486 6.049181 7.343960 5.648035 7.603754 8.555877 8.975296 9.793191 9.982180 4.177687 0.000000 3.192751 2.708273 2.498141 3.415239 2.181898 3.842314 1.107307 2.177323 3.496735 2.880483 3.894703 2.905448 4.624027 2.121131 2.944843 4.297216 4.443551 5.257470 4.984653 6.552495 6.333163 7.014567 2.492528 4.924743 0.000000 3.945876 4.563735 2.554797 3.425239 2.777679 2.832509 2.122252 1.108549 2.164744 2.590060 2.656154 2.129493 4.765086 3.518403 2.677657 4.136115 5.428153 4.919484 5.077127 6.300323 6.422723 6.946593 3.739432 3.819120 2.351127 0.000000 4.111841 5.544839 4.633736 3.430813 3.844739 2.188926 3.512675 2.187218 1.108853 3.866844 2.886282 2.828740 4.645373 4.354134 4.149855 5.266833 5.414145 5.429376 6.523569 6.764164 7.669182 7.775276 4.927379 2.515301 4.308013 2.449453 0.000000 2.614939 4.287960 4.899808 2.679534 3.382642 2.168949 2.928485 2.192118 1.104918 4.109929 3.527943 2.791544 3.949441 3.143850 4.282745 5.340404 3.751383 5.366831 6.673829 6.696292 7.781418 7.793673 4.285420 2.499371 3.949582 3.083912 1.793660 0.000000 5.127039 4.733920 3.719457 3.361130 2.231355 3.243695 2.696745 2.920416 3.623785 1.104071 2.236830 4.207299 4.192989 4.149308 4.420496 5.904174 6.485206 6.910459 6.538318 8.255835 7.945022 8.711681 2.825436 4.241405 2.588255 2.232579 4.102001 4.559449 0.000000 5.691672 4.946156 5.384463 2.975036 2.205597 3.229489 3.501740 4.056783 4.261189 1.104452 2.217858 5.535666 3.143432 4.629976 5.993063 7.493699 6.866443 8.405035 8.197930 9.782964 9.603342 10.322531 2.426373 3.987496 3.668961 3.671570 4.865416 5.057882 1.778121 0.000000 6.004722 6.097413 6.149914 2.958512 3.211637 2.219008 4.293980 4.084300 3.495923 2.217602 1.104547 5.543230 3.109742 5.416307 6.408481 7.863075 7.228978 8.498999 8.810938 9.897083 10.164463 10.656023 3.958582 2.441171 4.878732 3.744537 3.698317 4.337770 2.982192 2.361063 0.000000 5.502334 5.968446 4.784320 3.364813 3.260616 2.231351 3.700848 2.974541 2.678698 2.234856 1.104626 4.231669 4.182210 5.048381 4.989038 6.385045 6.899940 7.038989 7.313352 8.405208 8.634987 9.121622 4.251769 2.815791 4.165351 2.358947 2.587406 3.747873 2.412771 2.971481 1.780124 0.000000 3.764417 5.414036 3.116160 4.885223 4.720798 4.171973 3.553624 2.174973 2.685906 4.995763 4.681041 1.111647 6.338129 4.197071 2.144398 2.872561 5.042520 2.959235 4.199859 4.302128 5.232983 5.276490 5.647273 4.814136 3.914155 2.534243 2.498861 2.927416 4.762524 6.100003 5.711721 4.254621 0.000000 2.228523 4.024745 3.196592 4.459710 4.271523 4.289840 2.860598 2.186233 2.910570 5.072653 5.105783 1.105327 5.911156 2.884593 2.170294 2.840304 3.397740 2.869909 4.187321 4.212283 5.198443 5.210868 4.973424 5.006931 3.273176 3.058445 3.332553 2.700956 4.979600 6.123878 6.161971 5.045540 1.769668 0.000000 4.971387 4.954711 7.525606 2.117419 3.437568 2.779084 4.552394 4.947070 4.032702 4.029971 3.654349 6.265167 1.104755 4.642890 7.454619 8.782730 5.562330 9.113199 9.921858 10.477596 11.185550 11.439491 3.683436 2.477842 5.491120 5.397883 4.767280 3.992209 5.105414 4.116093 3.532464 4.653978 6.664200 6.274140 0.000000 5.561584 5.056768 7.055589 2.196683 2.819435 2.827739 4.304448 4.847402 4.299945 2.879959 2.861564 6.348912 1.116783 4.823773 7.282725 8.733141 6.404992 9.324405 9.707290 10.726349 11.058296 11.523139 2.946950 2.953140 4.994025 4.963439 5.007457 4.676332 3.973555 2.584784 2.539951 3.952415 6.827637 6.610461 1.796201 0.000000 4.687014 3.859769 7.081842 2.115583 2.766555 3.442327 4.010346 4.937958 4.559228 3.663415 4.016144 6.271991 1.104257 3.947680 7.202781 8.551004 5.202588 9.062962 9.533240 10.413199 10.822081 11.223857 2.468618 3.686366 4.731981 5.369078 5.509425 4.590709 4.664711 3.558031 4.077836 5.096210 6.932287 6.256580 1.786078 1.796965 0.000000 2.135553 2.660189 5.811453 5.174757 5.138499 5.994803 4.178716 4.886198 5.328883 6.612954 7.093940 4.693430 6.105701 2.727758 5.247784 5.670529 1.102889 5.641039 6.589046 6.527626 7.359399 7.334274 5.111401 6.579553 4.551616 5.887178 6.226929 4.670298 6.851180 7.315329 7.956663 7.569038 5.530476 3.781610 6.414311 7.092226 5.809160 0.000000 2.060725 3.767118 6.247237 5.046876 5.439462 5.550268 4.533037 4.741739 4.724303 6.818271 6.890236 4.458874 6.019805 3.316889 5.419923 5.810728 1.099554 5.443151 6.982850 6.352357 7.710220 7.434449 5.708387 5.897314 5.210200 5.842242 5.458015 3.803407 7.167254 7.627195 7.714371 7.286710 4.992811 3.435307 6.053497 7.067185 5.970489 1.818321 0.000000 2.128029 2.696249 6.536376 4.190792 4.614259 5.130844 4.128694 4.837100 4.796521 6.138782 6.415191 5.081075 4.857757 2.717989 6.015264 6.726978 1.102604 6.691575 7.811394 7.735653 8.719536 8.688252 4.602459 5.497157 4.838279 5.879300 5.756909 4.013057 6.653942 6.744671 7.110344 7.056595 5.808335 4.274566 4.961850 5.934657 4.551920 1.796885 1.816798 0.000000 4.300341 6.116770 4.059485 6.696427 6.495285 6.293519 5.050930 4.152296 4.774630 7.087893 6.989665 2.638095 8.152558 5.092551 2.801450 2.188293 5.062651 1.094715 3.447582 2.168914 3.923275 3.435763 7.214963 6.892145 5.217515 4.691465 4.744673 4.570420 6.801733 8.171773 8.042283 6.656837 2.428341 2.302969 8.438976 8.817293 8.547125 5.244207 4.732760 6.085130 0.000000 6.186365 6.564399 2.454679 7.777091 6.744120 7.625608 5.401549 5.121380 6.560762 6.901619 7.520499 4.197356 9.149781 5.956616 2.675590 2.163480 7.177732 3.431893 1.095172 3.920693 2.189609 3.449111 7.154713 8.609142 4.675713 4.936860 6.724322 6.950785 6.069739 7.746201 8.574840 7.120324 4.620760 4.637665 9.886504 9.480493 9.371616 6.910341 7.482923 8.086302 4.339000 0.000000 6.465489 8.136996 5.835217 9.154627 8.880677 8.787714 7.374227 6.589478 7.264723 9.469511 9.437201 5.050062 10.604624 7.280256 4.739610 3.449576 6.897188 2.176170 3.921380 1.095544 3.443288 2.179123 9.516256 9.366504 7.366203 7.028619 7.163055 7.019662 9.073315 10.539317 10.495396 9.034291 4.811820 4.704785 10.886082 11.289689 10.934798 6.827511 6.435177 7.981667 2.494680 5.016219 0.000000 7.867990 8.499032 4.881156 10.000042 9.091466 9.814896 7.644067 7.266015 8.572749 9.359933 9.866957 6.037300 11.417379 7.931012 4.688775 3.449724 8.588146 3.924084 2.174364 3.443171 1.095477 2.181057 9.496647 10.722485 7.017323 7.222697 8.630849 8.783579 8.566921 10.242025 10.939653 9.411279 6.237432 6.212905 12.071321 11.844273 11.617670 8.191374 8.676643 9.613696 5.018743 2.528617 4.348253 0.000000 7.972896 9.149418 6.148746 10.560100 9.961661 10.281637 8.422808 7.828854 8.844151 10.417061 10.651965 6.348988 12.023177 8.459936 5.439927 3.935292 8.466076 3.440896 3.439224 2.180047 2.182435 1.095866 10.477026 11.026963 8.085751 8.036743 8.797227 8.802532 9.800239 11.415749 11.739896 10.192882 6.301802 6.231230 12.486134 12.605704 12.275242 8.151499 8.238616 9.563357 4.338382 4.358550 2.509591 2.513106 0.000000 C18H23NO3 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 0 278.1974999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,11,10,9,12,16,8,6,5,15,7,14,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,16.3,18.3,20.1,21.1/rA:45OO1O1NCCCCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s1s2s7;s3s12;s15;s1;s16;s16;s18;s19;s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526770 0.1516665 0.1379187 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= 15931 NPrTT= 80731 LenC2= 13928 LenP2D= 43904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.92D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.437083629086 -978.564940781821 -0.127857152735 -978.641511685175 -0.076570903354 -978.034305077489 0.607206607686 -978.801377430897 -0.767072353408 -978.846647755433 -0.045270324536 -978.849571193511 -0.002923438079 -978.849715453332 -0.000144259821 -978.849740892157 -0.000025438825 -978.849747097459 -0.000006205302 -978.849815979047 -0.000068881588 -978.849816357222 -0.000000378175 -978.849816303033 0.000000054189 -978.849816656430 -0.000000353396 -978.849816672475 -0.000000016045 -978.849816673922 -0.000000001447 -978.849816674032 -0.000000000110 -978.849816674070 -0.000000000038 -978.849816674 18 9.739428296471e+02 -5.971991674672e+03 2.174204718669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063473. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.68D+02 1.15D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D+02 3.04D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.43D-01 5.79D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.31D-05 9.68D-04. 82 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.30D-08 9.02D-06. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.89D-12 8.56D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.10D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.398 15.283 170.627 3.015 19.145 175.423 400.109 31.263 294.535 22.625 62.693 364.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5066S 2017-06-15T03:16:51.000+02:00 -18.79885 -18.75329 -18.74596 -13.98044 -10.01577 -9.98827 -9.94400 -9.92366 -9.92239 -9.92196 -9.92138 -9.91972 -9.91877 -9.91776 -9.91496 -9.90670 -9.90483 -9.90259 -9.89909 -9.88840 -9.88832 -9.88369 -0.99689 -0.94750 -0.91718 -0.84883 -0.78857 -0.74200 -0.70506 -0.69256 -0.68821 -0.68581 -0.65845 -0.64466 -0.60727 -0.58758 -0.57278 -0.55576 -0.53563 -0.51210 -0.50758 -0.49599 -0.47287 -0.46010 -0.44445 -0.43010 -0.42287 -0.41717 -0.41552 -0.41034 -0.40419 -0.39732 -0.39297 -0.38779 -0.38466 -0.37766 -0.36510 -0.35849 -0.35185 -0.35095 -0.34663 -0.34312 -0.33459 -0.32723 -0.32361 -0.31828 -0.31318 -0.30805 -0.30507 -0.29699 -0.28654 -0.27608 -0.27216 -0.26465 -0.26113 -0.24662 -0.23982 -0.23651 -0.21489 -0.20244 -0.16179 -0.09628 -0.04900 -0.03350 -0.00902 0.04686 0.06995 0.08388 0.08872 0.09742 0.09946 0.10166 0.10428 0.10782 0.11727 0.11856 0.12287 0.12564 0.12997 0.13763 0.13942 0.14536 0.15196 0.15638 0.15823 0.15872 0.16688 0.16891 0.17628 0.17712 0.18450 0.18758 0.19561 0.19916 0.20109 0.20348 0.21001 0.21363 0.22205 0.22592 0.22873 0.23530 0.23875 0.24501 0.25454 0.26085 0.26524 0.26775 0.27121 0.27759 0.27996 0.28986 0.29460 0.29844 0.30247 0.30699 0.31797 0.32129 0.32297 0.33118 0.33463 0.33741 0.34659 0.34883 0.35463 0.36390 0.37173 0.37268 0.37656 0.38372 0.38548 0.39355 0.40133 0.40356 0.41158 0.41699 0.42036 0.43240 0.43527 0.43756 0.45447 0.45611 0.46542 0.47489 0.47940 0.48678 0.49409 0.49873 0.51222 0.51782 0.52610 0.52895 0.54386 0.55098 0.56357 0.57066 0.59764 0.60183 0.61030 0.61839 0.62911 0.63782 0.65686 0.66797 0.69805 0.71105 0.71995 0.73752 0.75211 0.78971 0.80246 0.80662 0.81735 0.83273 0.84578 0.86017 0.87953 0.88446 0.89405 0.90851 0.92070 0.93966 0.94173 0.95621 0.96912 0.97509 0.98540 0.99240 0.99864 1.00943 1.03112 1.04599 1.04794 1.06406 1.07066 1.07855 1.09711 1.10825 1.11266 1.12663 1.13395 1.14380 1.15815 1.16294 1.18987 1.20534 1.21314 1.23042 1.24118 1.26151 1.28148 1.29554 1.31360 1.32299 1.40358 1.43688 1.45420 1.47791 1.55286 1.57312 1.58673 1.69052 1.71473 1.77793 22.31377 22.44005 22.49612 22.51041 22.53329 22.54373 22.58941 22.59977 22.60829 22.62777 22.64191 22.66869 22.68831 22.69721 22.70531 22.72540 22.73600 22.76952 31.56497 41.51766 41.55172 41.58435 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.282732 -0.256864 -0.234030 -0.072631 -0.200961 -0.131231 -0.277101 0.005863 -0.502190 -0.506767 -0.487335 -0.647433 -0.650532 0.246224 0.131521 0.282626 -0.507981 -0.335789 -0.352552 -0.253108 -0.231120 -0.223920 0.276272 0.225973 0.302033 0.233887 0.187443 0.232349 0.234959 0.233719 0.229905 0.215539 0.232759 0.290540 0.224197 0.195556 0.236195 0.242048 0.222627 0.246545 0.251668 0.277658 0.229883 0.233193 0.233093 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 O O O N C C C C C C C C C C C C C C C C C C -0.282732 -0.256864 -0.234030 -0.072631 0.075311 0.094742 0.024933 0.239750 -0.082398 -0.038088 -0.041891 -0.124134 0.005416 0.246224 0.131521 0.282626 0.203239 -0.084121 -0.074895 -0.023225 0.002073 0.009173 0.00000 5.20400693e-01 1.55903833e-01 1.41940170e+00 2.59398273e+02 1.52827079e+01 1.70627287e+02 3.01469233e+00 1.91453898e+01 1.75423418e+02 -10.5670 -8.8084 -2.2382 -0.0007 -0.0006 -0.0003 20.2575 27.9038 43.3211 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 20.0586 27.8227 43.2366 50.6308 70.1710 80.5756 107.6938 113.3941 142.3359 148.4411 163.5103 175.0976 202.3523 214.7455 238.3520 247.3692 275.0330 281.7290 311.0991 333.6909 363.9233 386.7814 400.1806 413.5686 418.5141 478.4461 498.9723 522.5402 577.4266 592.0537 613.3491 615.8071 650.2899 697.5084 698.4790 723.3236 747.2456 757.7388 768.2624 775.7821 791.5963 815.8649 845.2605 848.3566 860.4820 908.5192 925.4867 942.9289 953.8789 966.0936 973.9096 979.8257 990.0811 991.7715 995.3816 1010.8640 1017.8867 1028.6192 1037.0718 1053.3437 1084.0913 1097.9130 1104.9975 1110.8562 1121.3346 1127.9522 1135.2246 1145.1791 1157.2233 1161.8513 1172.9267 1188.2525 1195.6151 1210.0500 1218.5692 1224.5601 1231.6102 1242.5341 1260.5489 1275.1163 1281.5607 1292.2497 1304.6752 1314.8320 1321.4616 1335.7611 1348.4419 1356.0036 1370.8521 1386.9922 1417.8712 1426.5716 1431.5165 1436.6904 1450.2565 1453.4686 1463.9472 1464.9156 1469.1223 1479.3760 1482.8934 1488.3052 1566.3034 1596.9773 1611.6722 1623.7551 2883.5004 2958.5789 2979.0409 2990.1526 3003.2756 3004.2898 3015.3124 3016.5831 3024.6352 3037.2466 3040.0686 3054.9868 3058.6962 3065.5594 3080.5624 3081.2217 3107.9233 3128.0738 3138.6945 3142.9171 3150.6645 3159.5086 3169.3646 5.2793 4.5007 4.1087 4.7879 4.4554 4.1283 1.2344 3.1381 4.9860 4.9538 3.5761 3.5812 1.1039 2.1518 3.0038 3.3371 4.0456 2.5622 4.8959 3.3208 2.7009 3.2219 2.8205 3.1276 5.7597 4.0043 4.2730 3.2893 3.1978 3.2388 6.1286 3.6324 6.2991 1.8679 4.0221 4.3294 4.6102 4.8094 1.8469 3.5965 1.8663 3.3369 2.3213 2.4670 1.2569 2.5296 2.2783 3.0243 1.8138 2.1625 2.8144 3.4420 6.0410 1.3858 2.4461 1.3524 2.2410 1.9508 2.4403 1.8928 1.5926 1.8476 1.6722 1.2722 1.5376 2.3086 1.8175 1.4553 1.4549 1.9318 1.0715 1.1392 1.5532 1.5162 1.3764 1.9721 1.6979 1.6703 1.4356 1.4511 1.6143 1.3281 1.3835 1.3686 1.5700 1.5980 1.5254 1.4656 1.3607 9.2056 1.1794 1.1704 1.2959 1.7495 1.0508 1.0943 1.0528 1.0530 1.0705 2.1918 1.0526 1.0901 6.7010 6.7054 6.3264 9.9083 1.0533 1.0665 1.0642 1.0802 1.0594 1.0290 1.0821 1.0634 1.0758 1.0867 1.0907 1.1017 1.0988 1.0906 1.1020 1.1024 1.1045 1.0851 1.0882 1.1051 1.0923 1.0958 1.1011 0.0013 0.0021 0.0045 0.0072 0.0129 0.0158 0.0084 0.0238 0.0595 0.0643 0.0563 0.0647 0.0266 0.0585 0.1005 0.1203 0.1803 0.1198 0.2792 0.2179 0.2108 0.2840 0.2661 0.3152 0.5944 0.5401 0.6268 0.5292 0.6282 0.6689 1.3584 0.8116 1.5694 0.5354 1.1561 1.3346 1.5167 1.6270 0.6423 1.2753 0.6890 1.3087 0.9772 1.0461 0.5483 1.2302 1.1497 1.5843 0.9724 1.1892 1.5728 1.9470 3.4890 0.8031 1.4279 0.8142 1.3680 1.2161 1.5464 1.2373 1.1028 1.3122 1.2030 0.9249 1.1391 1.7305 1.3800 1.1245 1.1479 1.5364 0.8686 0.9477 1.3081 1.3080 1.2042 1.7424 1.5174 1.5194 1.3441 1.3901 1.5621 1.3066 1.3875 1.3940 1.6154 1.6799 1.6342 1.5877 1.5066 10.4340 1.3970 1.4034 1.5646 2.1276 1.3022 1.3620 1.3294 1.3314 1.3613 2.8262 1.3638 1.4227 9.6859 10.0757 9.6818 15.3918 5.1601 5.5003 5.5643 5.6904 5.6298 5.4720 5.7969 5.7013 5.7985 5.9064 5.9389 6.0583 6.0567 6.0385 6.1618 6.1664 6.2859 6.2556 6.3162 6.4317 6.3886 6.4448 6.5166 0.5075 0.4688 0.0787 3.4548 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