Gaussian 09 GINC-KIMIK2104 CBGUSER 000004839 EM64L-G09RevD.01 14-Apr-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 298.2301999999998 0 1 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3044.inp" -scrdir="/scratch/" chk=000004839.chk nprocshared=8 mem=21GB #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 000004839 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 12 12 6 8 9 5 6 25 7 26 27 28 29 8 30 31 32 33 10 34 35 37 38 39 12 13 14 36 15 17 16 18 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4235 1.3718 1.2245 1.4683 1.4697 1.4626 1.5254 1.5314 1.0986 1.523 1.0978 1.0964 1.0994 1.0957 1.5297 1.0975 1.0959 1.0946 1.098 1.5193 1.0973 1.0973 1.0953 1.0942 1.0959 1.5256 1.5229 1.5234 1.1021 1.3796 1.3793 1.3792 1.3792 1.395 1.0858 1.3949 1.0837 1.3948 1.0853 1.3949 1.0857 1.3948 1.086 1.3948 1.0861 1.3949 1.0862 1.3949 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 6 6 8 1 1 1 5 5 6 4 4 4 7 7 26 3 3 3 4 4 28 5 5 5 8 8 30 3 3 3 7 7 32 3 3 3 10 10 34 9 9 9 37 37 38 12 12 12 13 13 14 1 1 2 11 11 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 8 9 9 5 6 25 6 25 25 7 26 27 26 27 27 4 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 37 38 39 38 39 39 13 14 36 14 36 36 2 11 11 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 115.9134 111.1938 110.503 110.4943 108.5399 109.7239 108.8059 111.1374 108.4365 110.1427 110.5334 109.8138 110.1106 109.9713 110.4919 105.8161 111.2174 111.1719 108.6888 109.7376 109.9684 105.9126 111.2177 109.4822 109.6714 109.6388 109.7734 106.9608 111.1934 111.4712 110.945 105.8962 109.6359 107.5107 111.1869 111.8484 109.1472 109.7975 107.531 107.1505 111.7556 112.522 109.4644 108.9667 107.3119 106.5594 113.8525 112.9868 103.8863 111.9798 106.3966 106.9213 124.8119 110.0277 125.1114 118.8735 118.877 122.2495 118.858 118.8567 122.2853 118.8741 121.6042 119.5217 118.8604 123.3304 117.7925 118.8806 122.693 118.4182 118.8559 121.6811 119.4627 119.9966 120.0044 119.999 119.9995 120.0289 119.9707 119.9977 120.0174 119.9844 120.0006 120.0024 119.997 120.0016 120.0034 119.9949 119.9983 120.005 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 6 6 6 25 25 25 1 1 1 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 13 13 14 14 36 36 12 12 14 14 36 36 12 12 13 13 36 36 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 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 24 24 24 24 5 6 25 2 11 4 28 29 4 28 29 7 32 33 7 32 33 10 34 35 10 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 3 32 33 3 32 33 3 32 33 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 178.8026 -59.5772 60.9898 -29.9885 147.5731 58.9063 -63.6995 -179.8924 -178.0072 59.387 -56.8059 -58.9344 -176.8507 63.3641 177.9741 60.0577 -59.7274 175.0904 -61.7637 56.6295 -61.4175 61.7285 -179.8783 173.2112 51.7031 -64.4285 52.4609 -69.0472 174.8212 -68.7413 169.7507 53.6191 -175.836 -52.4069 63.7149 -55.7858 67.6433 -176.2349 64.4106 -172.1604 -56.0386 -52.5442 68.7725 -174.1573 68.8707 -169.8125 -52.7424 -174.6809 -53.3642 63.706 55.887 177.1266 -67.1662 -65.3381 55.9016 171.6088 177.4406 -61.3197 54.3875 -47.8594 75.1187 -166.6005 -172.1737 -49.1956 69.0852 71.5702 -165.4518 -47.171 58.1044 -124.343 -172.6911 4.8615 -57.1885 120.3642 -150.0212 30.0008 80.2679 -99.71 -36.2157 143.8064 -90.0149 89.9935 40.1438 -139.8477 156.3101 -23.6815 -179.9774 -0.0415 -0.0002 179.9356 179.9773 1.039 0.0001 -178.9382 -179.979 1.5419 0.0123 -178.4668 179.9867 -0.2174 -0.0046 179.7914 -0.0011 179.962 -179.9383 0.0248 -0.0116 -179.6648 178.552 -1.1012 0.0013 -179.7499 178.9854 -0.7659 -0.0038 179.9253 -179.8044 0.1247 0.0026 179.9249 -179.9606 -0.0382 0.0035 -179.9007 179.6569 -0.2473 -0.0026 -179.925 179.7487 -0.1737 0.0043 179.9085 -179.9248 -0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16073 LenP2D= 49564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.94D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00229 0.00380 0.00535 0.00636 0.00649 0.00777 0.00858 0.01015 0.01544 0.01600 0.01645 0.02128 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02194 0.02206 0.02241 0.02254 0.02260 0.02277 0.02304 0.02423 0.02463 0.02563 0.03223 0.04288 0.04393 0.04566 0.04583 0.04768 0.05017 0.05039 0.05520 0.05617 0.05696 0.05768 0.05862 0.06020 0.06077 0.06199 0.06679 0.06853 0.07782 0.07854 0.08088 0.08898 0.09139 0.09291 0.09369 0.09607 0.12127 0.12973 0.14148 0.15069 0.15699 0.15887 0.15988 0.15995 0.15997 0.16000 0.16001 0.16002 0.16004 0.16009 0.16021 0.16051 0.16084 0.16985 0.17688 0.19192 0.19698 0.21108 0.21990 0.21998 0.22006 0.22026 0.23096 0.23631 0.23852 0.24340 0.25202 0.25920 0.27413 0.27884 0.28102 0.29164 0.29301 0.29579 0.29870 0.30830 0.32200 0.33596 0.33718 0.33828 0.33894 0.33943 0.33982 0.33996 0.34029 0.34120 0.34161 0.34197 0.34251 0.34295 0.34343 0.34574 0.34733 0.35032 0.35259 0.35266 0.35271 0.35276 0.35281 0.35291 0.35309 0.35379 0.35565 0.35822 0.37368 0.38250 0.39794 0.42449 0.42490 0.43282 0.43904 0.46220 0.46482 0.46546 0.46695 0.48258 0.48825 0.49021 0.49384 0.51552 0.91712 RFO step: Lambda=-8.15356976D-09. 1 2 0.00059780 0.00000020 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.84173 2.63472 2.36839 2.80220 2.80459 2.80899 2.89333 2.91201 2.08793 2.92410 2.09394 2.08790 2.11977 2.08607 2.91590 2.09121 2.09047 2.08513 2.12356 2.90995 2.11959 2.09112 2.08657 2.08746 2.08902 2.89935 2.90561 2.91515 2.08499 2.68143 2.67983 2.67838 2.67732 2.66788 2.07342 2.66772 2.06862 2.67142 2.06907 2.67140 2.07324 2.67256 2.07104 2.67391 2.07099 2.67039 2.07119 2.67068 2.07098 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2.08513 2.08843 2.09983 2.08954 2.09381 2.10008 2.08702 2.09597 2.10537 2.08659 2.09122 2.09518 2.09135 2.09665 2.10087 2.08920 2.09311 2.10399 2.08567 2.09352 2.09467 2.09203 2.09649 2.08429 2.09850 2.10039 2.08700 2.09824 2.09795 2.74018 -1.44060 0.63186 -0.01582 3.10432 1.06381 -1.03968 -3.13098 -2.98212 1.19758 -0.89372 -1.05799 3.12461 1.06136 3.00965 0.90907 -1.15418 2.90962 -1.20811 0.81951 -1.16449 1.00096 3.02858 3.01952 0.92564 -1.12585 0.94815 -1.14573 3.08596 -1.19716 2.99214 0.94065 -3.06481 -0.92118 1.13517 -1.01858 1.12505 -3.10178 1.15496 -2.98459 -0.92824 -0.92769 1.16980 -3.04899 1.15252 -3.03317 -0.96878 -3.05646 -0.95897 1.10542 0.98752 3.08176 -1.14976 -1.12283 0.97141 3.02307 3.11023 -1.07872 0.97294 -0.92027 1.19031 -3.00664 -3.10281 -0.99224 1.09400 1.15240 -3.02021 -0.93397 2.13668 -1.02718 -1.94187 1.17746 0.07214 -3.09172 -2.56477 0.60919 1.55197 -1.55725 -0.52165 2.65231 -1.28969 1.83793 0.91701 -2.23856 2.99659 -0.15898 -3.10723 0.02811 0.00346 3.13880 3.10966 -0.04827 0.00070 3.12595 3.13224 -0.01022 0.00457 -3.13790 -3.13486 0.00558 -0.00691 3.13353 -0.00379 3.14117 -3.13912 0.00584 0.00041 3.14024 -3.14031 -0.00048 -0.00456 3.13634 -3.12973 0.01117 0.00427 -3.13677 -3.13617 0.00598 -0.00009 -3.13855 3.13813 -0.00033 -0.00311 3.13807 3.14025 -0.00176 0.00424 -3.14048 -3.13666 0.00180 0.00078 -3.14040 -3.14137 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.004554 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 12 12 6 8 9 5 6 25 7 26 27 28 29 8 30 31 32 33 10 34 35 37 38 39 12 13 14 36 15 17 16 18 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.5038 1.3942 1.2533 1.4829 1.4841 1.4865 1.5311 1.541 1.1049 1.5474 1.1081 1.1049 1.1217 1.1039 1.543 1.1066 1.1062 1.1034 1.1237 1.5399 1.1216 1.1066 1.1042 1.1046 1.1055 1.5343 1.5376 1.5426 1.1033 1.419 1.4181 1.4173 1.4168 1.4118 1.0972 1.4117 1.0947 1.4137 1.0949 1.4136 1.0971 1.4143 1.0959 1.415 1.0959 1.4131 1.096 1.4133 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 6 6 8 1 1 1 5 5 6 4 4 4 7 7 26 3 3 3 4 4 28 5 5 5 8 8 30 3 3 3 7 7 32 3 3 3 10 10 34 9 9 9 37 37 38 12 12 12 13 13 14 1 1 2 11 11 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 8 9 9 5 6 25 6 25 25 7 26 27 26 27 27 4 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 37 38 39 38 39 39 13 14 36 14 36 36 2 11 11 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 117.1062 110.9156 111.6337 113.9118 106.4699 108.873 108.413 111.6097 112.1041 109.2433 109.3465 108.648 110.2739 109.9193 111.1363 107.4678 109.5544 112.2557 108.9329 108.4284 109.4177 108.2094 111.0335 109.8669 109.8525 108.6197 109.7149 107.6819 110.4731 108.929 111.0385 109.5336 109.2933 107.5143 113.4 111.3437 106.9276 109.5298 108.6707 106.684 110.1124 112.4522 109.967 108.3421 108.5252 107.3233 113.0925 108.8415 106.0161 112.8828 108.1076 107.5246 123.479 109.9767 126.5314 117.9466 123.2411 118.787 121.4011 119.4983 119.0959 120.871 119.4699 119.6582 120.3113 119.7207 119.968 120.3251 119.5798 120.0886 120.6289 119.5532 119.8179 120.0449 119.8258 120.129 120.3709 119.703 119.926 120.5503 119.4988 119.9509 120.0154 119.864 120.1206 119.421 120.2347 120.3441 119.5764 120.2197 120.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 6 6 6 25 25 25 1 1 1 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 13 13 14 14 36 36 12 12 14 14 36 36 12 12 13 13 36 36 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 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 24 24 24 5 6 25 2 11 4 28 29 4 28 29 7 32 33 7 32 33 10 34 35 10 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 8 30 31 8 30 31 8 30 31 3 32 33 3 32 33 3 32 33 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 157.0015 -82.5392 36.2053 -0.9016 177.8656 60.958 -59.561 -179.3845 -170.8442 68.6368 -51.1867 -60.6228 179.023 60.8082 172.4224 52.0682 -66.1465 166.7109 -69.2211 46.9543 -66.7085 57.3594 173.5348 173.0015 53.0294 -64.5117 54.3211 -65.6511 176.8079 -68.6012 171.4266 53.8856 -175.6003 -52.7804 65.0401 -58.3623 64.4575 -177.722 66.177 -171.0032 -53.1827 -53.1442 67.0328 -174.6844 66.0444 -173.7786 -55.4959 -175.1139 -54.9369 63.3458 56.576 176.5674 -65.883 -64.3388 55.6526 173.2023 178.1968 -61.8119 55.7378 -52.7204 68.206 -172.2609 -177.7697 -56.8433 62.6898 66.0372 -173.0364 -53.5033 122.4139 -58.8659 -111.2765 67.4438 4.1254 -177.1544 -146.9718 34.8826 88.9011 -89.2445 -29.9072 151.9473 -73.8523 105.3541 52.5781 -128.2155 171.7246 -9.069 -178.034 1.6076 0.1962 179.8379 178.1721 -2.7592 0.0413 179.11 179.4723 -0.5758 0.2628 -179.7854 -179.6214 0.3121 -0.3966 179.5369 -0.2157 179.9756 -179.8566 0.3347 0.0233 179.922 -179.9284 -0.0297 -0.2611 179.6998 -179.325 0.6358 0.2434 -179.7241 -179.6899 0.3426 -0.0048 -179.8249 179.8034 -0.0167 -0.1796 179.7981 179.9219 -0.1004 0.2418 -179.9382 -179.7188 0.1011 0.047 -179.9307 -179.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301998 0.000000 3.714332 4.275345 0.000000 1.423549 2.769900 2.475658 0.000000 2.394665 4.237349 2.921496 1.525445 0.000000 2.417278 3.096663 1.468339 1.531423 2.521321 0.000000 3.740387 5.197643 2.474991 2.505282 1.523037 2.900674 0.000000 4.173252 5.320466 1.469683 2.901308 2.519148 2.424112 1.529730 0.000000 4.825253 5.072296 1.462645 3.774893 4.290111 2.408279 3.773892 2.409259 0.000000 6.139244 6.351764 2.460428 4.933012 5.210187 3.763132 4.287587 2.901376 1.519264 0.000000 2.375423 2.444549 5.374433 3.622732 4.704840 3.910887 6.005910 6.123354 6.055995 7.532685 0.000000 1.371787 1.224526 4.256891 2.369618 3.670532 2.872301 4.867211 5.073245 5.133587 6.517137 1.525580 0.000000 2.919312 3.551828 6.428772 4.338808 5.082045 4.987730 6.544030 6.934726 7.270857 8.721792 1.522859 2.554497 0.000000 3.731367 2.854852 6.258092 4.818470 6.068014 4.854066 7.265052 7.222701 6.714118 8.181989 1.523388 2.542298 2.525153 0.000000 3.971701 4.819346 7.289403 5.348617 5.897511 5.857132 7.355591 7.678954 8.024896 9.502210 2.500240 3.768239 1.379557 3.239010 0.000000 4.566689 3.437014 7.348283 5.714301 6.957199 5.966333 8.209673 8.319549 7.892376 9.319544 2.500219 3.344804 2.908204 1.379219 3.636594 0.000000 3.102705 3.694499 6.800661 4.457422 5.093415 5.447009 6.579728 7.233514 7.831630 9.197634 2.500092 2.891331 1.379327 3.412173 2.415881 3.384281 0.000000 4.478922 3.495820 6.256752 5.332547 6.626133 4.958291 7.655046 7.333176 6.406842 7.860488 2.500164 3.344564 3.697684 1.379174 4.158659 2.415866 4.730448 0.000000 4.933870 5.936091 8.394492 6.305685 6.640428 7.001094 8.137872 8.637444 9.228332 10.673828 3.782108 4.896389 2.389070 4.487060 1.394961 4.601357 2.789725 5.479092 0.000000 5.862203 4.442282 8.327091 6.915569 8.232781 7.006911 9.414338 9.411695 8.712999 10.105902 3.782026 4.572048 4.254339 2.388524 4.799234 1.394860 4.724192 2.789707 5.695151 0.000000 4.265467 5.065439 7.973641 5.569647 5.937685 6.661639 7.443876 8.243839 9.060644 10.403478 3.781887 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3.500483 3.394517 2.176458 1.103402 2.677330 2.691354 7.628386 6.299053 8.749715 8.214902 9.775718 8.876431 9.044701 8.411028 10.929633 9.656104 10.278954 9.234341 11.163425 9.828253 4.187040 3.850086 4.349093 3.738729 4.217556 2.466189 2.522820 0.000000 4.411726 5.893584 2.159362 3.336300 2.838723 2.728184 2.188498 1.123737 2.827397 3.607595 6.676699 5.568478 7.948224 7.169958 8.846393 8.013328 8.501911 7.132078 10.102639 8.739378 9.800617 7.943324 10.539917 8.713224 4.062699 2.679818 3.859512 2.538089 3.729201 3.094479 2.489651 1.796268 0.000000 5.210645 5.844044 2.163623 4.253499 4.674177 2.816027 4.224227 2.763046 1.121640 2.187258 7.024393 5.879126 8.395407 7.029433 9.499661 7.491834 8.794215 6.978142 10.789632 7.883560 10.173536 7.401524 11.098485 7.845727 4.759558 4.680375 5.762653 2.724860 3.093483 4.720998 4.894966 3.004684 2.635884 0.000000 4.906193 4.807789 2.095687 3.962589 4.865885 2.564417 4.582470 3.409524 1.106575 2.164887 6.461589 5.193493 7.689975 6.426998 8.944384 6.603097 7.839266 6.679979 10.140452 7.018085 9.180093 7.095076 10.250426 7.259001 4.114042 5.178129 5.842473 3.018809 2.246166 4.745456 5.510989 3.706712 3.766012 1.787526 0.000000 2.330001 3.309537 5.996812 3.833661 4.502243 4.571953 5.999312 6.454659 6.967531 8.394826 1.103330 2.122604 2.153141 2.149896 2.621362 3.452399 3.430165 2.585118 4.016562 4.601246 4.582867 3.995788 4.823914 4.822624 4.319554 4.318428 4.495888 4.404982 4.587893 6.443038 6.638459 7.542341 6.414442 7.077067 6.787075 0.000000 6.318974 6.253429 2.742663 4.966095 5.417044 4.052490 4.462010 3.411065 2.181682 1.104163 8.225421 6.766556 9.264549 8.520030 10.536240 8.716733 9.216543 8.932372 11.617102 9.303184 10.433857 9.509900 11.575185 9.688804 4.791214 6.001532 6.241348 4.756519 4.132982 4.207216 5.206597 2.969217 4.180281 3.106084 2.541913 8.521329 0.000000 6.663085 7.161755 2.895227 5.316853 5.383860 4.302681 4.246098 2.904543 2.211500 1.104637 8.760885 7.396352 9.951276 9.045859 11.110265 9.455934 10.132524 9.211994 12.290109 10.000395 11.412755 9.774307 12.433056 10.157302 5.472135 5.706598 6.311763 4.650699 4.708428 4.335027 4.704779 2.182006 3.313538 2.537611 3.103199 8.848072 1.790824 0.000000 7.069501 7.111065 3.469616 5.878705 6.359526 4.611245 5.504819 4.120872 2.180794 1.105461 8.851145 7.524534 10.057510 8.874797 11.305129 9.047846 10.150958 9.054583 12.485621 9.393840 11.450677 9.404572 12.556704 9.571741 5.958144 6.684784 7.332387 4.977095 4.609643 5.549223 6.166803 3.719178 4.478593 2.538495 2.458273 9.103224 1.793558 1.780304 0.000000 4.555584 5.031820 8.314036 6.021561 6.541286 6.914954 8.076842 8.722387 9.322701 10.726602 2.709657 4.092556 2.179257 3.407831 1.097209 4.335750 3.436549 3.831815 2.174853 5.376649 3.912472 4.981148 3.439888 5.654323 6.318943 6.378200 6.244641 6.785898 6.871137 8.429834 8.615055 9.798689 8.700373 9.457852 9.094203 2.382791 10.781221 11.188196 11.441378 0.000000 4.516663 2.948912 6.946125 5.480983 6.844761 5.667404 7.984743 8.053686 7.447807 8.726487 2.787947 3.184134 2.911675 2.178422 4.002248 1.094665 2.811291 3.436175 4.789867 2.176008 3.850858 3.920968 4.731732 3.443076 5.390084 7.066691 7.032048 5.908585 4.907531 8.078952 8.945729 8.977959 8.304759 7.807309 6.729777 3.829700 8.642252 9.557998 9.144061 4.559315 0.000000 3.990216 2.311843 6.671635 4.780358 5.957863 5.562841 7.084193 7.579434 7.562599 8.671607 2.821753 2.725311 2.177789 3.545372 3.435234 3.365021 1.094904 4.946088 3.921260 4.677088 2.179266 5.920833 3.445436 5.813845 4.328722 6.463454 5.801269 6.107752 5.065198 6.932439 7.991296 8.452021 8.061483 8.154532 7.051957 3.791676 8.355823 9.389950 9.319520 4.342718 2.536978 0.000000 3.727649 4.641197 6.533437 5.015064 5.708386 5.089868 7.045134 7.057934 7.112335 8.646490 2.745101 3.638244 3.962655 2.178126 4.234631 3.437407 5.202411 1.097111 5.594724 3.915928 6.358446 2.178168 6.530572 3.441143 5.745869 5.206512 6.050120 4.500092 4.997504 7.702416 7.656955 8.137338 6.721152 6.905114 6.859259 2.312435 9.020547 9.119888 9.151652 3.671067 4.342973 5.456976 0.000000 6.570782 6.550160 10.297479 7.913615 8.419120 8.973283 9.906605 10.729767 11.377067 12.692497 4.709567 5.915398 3.451403 5.407853 2.175619 5.880910 3.922343 6.073487 1.095948 6.882192 3.437242 7.048506 2.181103 7.414138 7.948561 8.438731 7.904751 9.024617 8.858398 10.067034 10.429643 11.757944 10.853301 11.651473 11.094467 4.697914 12.592322 13.190713 13.438013 2.499802 5.749605 5.017181 6.096293 0.000000 6.371310 5.044131 8.210637 7.260067 8.650083 6.988833 9.689022 9.426121 8.307307 9.586891 4.754531 5.237518 5.140107 3.444124 5.927724 2.174193 5.234668 3.914740 6.686808 1.095918 6.083167 3.437929 6.760293 2.179541 7.335221 8.702406 9.041839 7.004507 6.099179 9.902939 10.659348 10.306948 9.516002 8.464672 7.437565 5.574565 9.665575 10.495143 9.743470 6.221862 2.501533 5.012083 5.011839 7.463366 0.000000 6.192180 4.784982 9.024253 7.016166 7.976404 7.978070 9.117879 9.825050 9.985989 11.011114 4.771894 5.064390 3.445170 5.491321 3.911274 5.200116 2.173837 6.828436 3.436299 6.344064 1.096026 7.737536 2.178222 7.531310 6.480004 8.505649 7.561946 8.526757 7.543078 8.853385 9.923794 10.663708 10.350201 10.621172 9.491934 5.545737 10.590366 11.705401 11.684505 5.008481 4.316663 2.502293 7.310467 4.345961 6.481521 0.000000 5.846083 6.195683 7.875034 6.923846 7.789992 6.539358 8.939428 8.600746 8.018988 9.525281 4.734286 5.532580 5.803302 3.448965 6.087376 3.922210 6.827295 2.177678 7.284418 3.439513 7.914624 1.095916 8.122045 2.180093 7.609281 7.280873 8.308287 5.875329 6.182323 9.607270 9.611734 9.593664 8.180109 7.651431 7.566208 4.668248 10.016365 10.108685 9.761903 5.602919 5.016874 6.966644 2.504887 7.731603 4.346740 8.767411 0.000000 7.222200 6.467376 10.605076 8.326039 9.029976 9.417131 10.361608 11.209634 11.667887 12.826099 5.479634 6.292214 3.943789 6.217314 3.442142 6.230396 3.448158 7.282515 2.182142 7.290628 2.182278 8.209350 1.095834 8.215788 8.024795 9.343905 8.473283 9.748935 9.139951 10.259374 11.009233 12.141717 11.568815 12.155810 11.271955 5.896040 12.522608 13.426106 13.554442 4.345737 5.662577 4.350900 7.572667 2.516165 7.579480 2.513918 9.095388 0.000000 6.902220 6.357799 8.630416 7.863876 9.052941 7.370710 10.109128 9.675924 8.578698 9.969236 5.480689 6.148336 6.255877 3.938258 6.765299 3.445367 6.846573 3.442644 7.738678 2.182627 7.812307 2.180918 8.222465 1.095836 8.271640 8.801920 9.579901 7.001245 6.663923 10.575166 10.957289 10.591685 9.472771 8.402428 7.838246 5.895839 10.317064 10.759778 10.047174 6.642515 4.347799 6.803822 4.347560 8.317046 2.513259 8.441077 2.514508 9.104869 0.000000 0.3342652 0.1247199 0.1031818 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= 277 278 278 279 279 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 15830 LenP2D= 48541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.24D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.57547860665 -1018.63061448048 -0.055135873828 -1018.88152487627 -0.250910395795 -1017.92585822595 0.955666650327 -1018.94780810495 -1.021949879001 -1019.03995137912 -0.092143274175 -1019.04091636573 -0.000964986610 -1019.04110897996 -0.000192614231 -1019.04114679807 -0.000037818105 -1019.04115141108 -0.000004613014 -1019.04115823707 -0.000006825982 -1019.04115866042 -0.000000423351 -1019.04115856329 0.000000097124 -1019.04115881692 -0.000000253627 -1019.04115884335 -0.000000026426 -1019.04115884407 -0.000000000720 -1019.04115884413 -0.000000000069 -1019.04115884415 -0.000000000016 -1019.04115884 18 1.015444541089e+03 -6.412580431119e+03 2.357979706421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31262134e-01 3.99998899e-01 9.44785195e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018676114 0.013430500 0.019532787 0.010785283 -0.023445926 -0.027803134 0.000228164 0.003030624 -0.004011983 0.033419332 0.004648155 -0.013424993 -0.007167820 0.005899725 0.001370001 0.002372482 -0.004249150 -0.006833124 -0.000730187 0.000121889 -0.001070653 0.003695107 0.010898274 -0.012883592 0.005467768 -0.008789274 -0.013016318 0.008425800 -0.007970969 0.004922061 -0.002719984 -0.000220597 0.009296707 -0.028071408 0.007131546 0.016998347 0.030624086 -0.030906134 -0.004432491 0.023300523 0.037435640 0.000791929 -0.010038287 0.006722236 0.016026909 -0.018524113 -0.006467609 -0.016317418 -0.007470624 0.015153398 -0.017207344 0.002315463 -0.017261600 0.009382139 -0.006459549 0.002340796 0.011403513 -0.008886663 -0.000639477 -0.007682260 -0.001953924 0.007096698 -0.010410974 0.003260785 -0.011438500 0.007137111 -0.007391169 0.011427195 -0.000526032 -0.007391366 -0.011208455 -0.000922219 0.003395890 -0.005543144 -0.004939370 -0.002413585 -0.000788892 0.007106558 -0.003021463 0.003704555 -0.004570416 -0.004296786 0.006596146 0.014305116 -0.000746794 -0.004907171 -0.004457144 0.002669079 -0.002610058 -0.005359099 0.003536865 0.005042482 0.002693854 0.004712697 -0.006848432 0.000378231 -0.002227629 0.002937425 0.015186547 -0.002687383 0.001416623 0.014973202 -0.006329156 -0.003054904 -0.002325865 0.003318025 -0.000012666 0.004083668 -0.000869703 0.001697856 -0.005597022 0.004357354 0.004334652 0.001777496 0.002604857 -0.006239276 0.002482117 0.002051466 -0.005205325 0.004432865 0.001548394 0.008526624 -0.000119959 0.005622905 -0.003966349 -0.003588005 0.005950292 0.002166744 0.004044532 -0.003277108 0.002138594 0.005639930 -0.005287948 -0.000280714 -0.004199490 -0.000716209 0.004074084 -0.005356901 0.001160747 -0.005914503 0.003401754 -0.003650732 0.005727984 0.000199481 -0.003817663 -0.005731322 -0.000511052 0.037435640 0.009958318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.07345983006 -1019.07348659763 -0.000026767577 -1019.07348163661 0.000004961021 -1019.07347537434 0.000006262270 -1019.07348285179 -0.000007477450 -1019.07348286204 -0.000000010249 -1019.07348293153 -0.000000069488 -1019.07348293508 -0.000000003551 -1019.07348293522 -0.000000000141 -1019.07348293525 -0.000000000028 -1019.07348294 10 1.013800718073e+03 -6.313292384748e+03 2.309438853057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 V V -18.804197 -18.759902 -13.988026 -10.028100 -9.954717 -9.928728 -9.919864 -9.918851 -9.917472 -9.917141 -9.916643 -9.906118 -9.905738 -9.905116 -9.904689 -9.904430 -9.903761 -9.903444 -9.902919 -9.901251 -9.898011 -9.897765 -9.897016 -9.881876 -1.005534 -0.929473 -0.841544 -0.786754 -0.771160 -0.736091 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1.150275 1.163605 1.198620 1.205085 1.210431 1.228071 1.240966 1.246146 1.292037 1.307884 1.313831 1.367300 1.377778 1.393848 1.461479 1.479009 1.503167 1.527165 1.573871 1.731638 1.810004 22.277242 22.378483 22.466746 22.478739 22.551255 22.553246 22.560004 22.562274 22.570760 22.574161 22.619218 22.644635 22.646621 22.657008 22.659407 22.680028 22.690639 22.692548 22.719389 22.775734 22.793558 31.549599 41.532258 41.567157 29.115210 29.116677 22.049242 15.956196 15.958720 15.954559 15.955185 15.955477 15.959054 15.956850 15.958235 15.955631 15.955063 15.956214 15.955709 15.955867 15.954745 15.956063 15.955867 15.954311 15.954275 15.956857 15.957607 15.956979 2.481054 2.799374 1.701708 1.473798 1.493691 1.508439 1.491927 1.518982 1.601711 1.616782 1.631382 1.466217 1.653535 1.475568 1.611042 1.399439 1.463489 1.494311 1.496123 1.517254 1.175195 1.615013 0.985551 1.286350 1.130883 1.346223 1.301263 1.432689 1.220307 1.156678 1.618292 1.383546 1.465053 1.302104 1.371937 1.203813 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57.393530 57.384801 57.397466 57.398121 57.391602 57.382568 57.384822 80.072399 105.847751 105.839169 1.013800718073D+03 PT11123.300S 2017-04-14T17:16:46.000+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 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.242157 -0.172731 -0.046771 0.027758 -0.477844 -0.465744 -0.423892 -0.364783 -0.321710 -0.734823 -0.499477 0.136318 0.512115 0.534966 -0.430650 -0.371710 -0.377929 -0.450504 -0.240078 -0.249900 -0.264284 -0.238529 -0.249555 -0.247188 0.241407 0.212034 0.232638 0.183215 0.272067 0.216126 0.204853 0.226480 0.175562 0.181016 0.221565 0.232188 0.237203 0.221779 0.218514 0.244747 0.260283 0.255034 0.237760 0.230330 0.229344 0.231150 0.229171 0.232721 0.231917 0.00000 -9.92873 -9.91986 -9.91885 -9.91747 -9.91714 -9.91664 -9.90612 -9.90574 -9.90512 -9.90469 -9.90443 -9.90376 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1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 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47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279206 -0.242985 -0.076301 0.019644 -0.462281 -0.431304 -0.402554 -0.347830 -0.296699 -0.701193 -0.539190 0.250880 0.469708 0.487777 -0.417185 -0.351660 -0.388133 -0.431086 -0.228716 -0.228203 -0.242472 -0.227891 -0.243520 -0.244076 0.250208 0.206788 0.229320 0.182788 0.256719 0.213081 0.200703 0.212076 0.168229 0.175719 0.212799 0.242590 0.230423 0.211854 0.213958 0.227564 0.251643 0.281445 0.230837 0.224215 0.225216 0.225486 0.225062 0.227780 0.227972 0.00000 4.13698406e-01 -2.06400559e-01 7.68982582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0515 -0.5246 1.9546 2.2806 -131.0518 -134.4981 -137.1895 -2.5394 4.5007 -0.3503 3.1946 -0.2516 -2.9430 -2.5394 4.5007 -0.3503 2.1899 -58.5220 -26.9608 -45.6671 13.0562 3.4058 -40.7075 -9.8491 -17.0685 7.9490 -9934.3890 -3418.0050 -1042.3141 290.7574 -85.6133 567.7833 36.8850 -148.3767 42.7098 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-0.000006799 -0.000000277 0.000001407 0.000002958 298.2301999999998 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000004839 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13971.inp" -scrdir="/scratch/" chk=000004839-Freq.chk nprocshared=8 mem=21GB #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 000004839 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000073 0.093481 0.024778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.821965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.9793502028 290 676 290 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332912 0.000000 3.783030 4.420605 0.000000 1.503777 2.786314 2.470440 0.000000 2.431274 4.209205 2.942467 1.531085 0.000000 2.476907 3.289573 1.482861 1.540968 2.540987 0.000000 3.806794 5.199453 2.487068 2.511625 1.547365 2.926190 0.000000 4.245469 5.430428 1.484123 2.910160 2.547385 2.443932 1.543026 0.000000 4.931520 5.272171 1.486454 3.803273 4.372645 2.456354 3.837727 2.490090 0.000000 6.255389 6.452245 2.529603 4.969100 5.349147 3.831891 4.428271 3.099897 1.539881 0.000000 2.399896 2.492790 5.894764 3.808872 4.788804 4.469682 6.198601 6.576548 6.793840 8.189879 0.000000 1.394236 1.253297 4.523919 2.473025 3.697560 3.186366 4.955784 5.297492 5.495622 6.811573 1.534272 0.000000 3.540561 3.139361 7.071199 4.846111 5.741620 5.731763 7.155741 7.733947 8.051827 9.363108 1.537580 2.562942 0.000000 3.395720 3.120547 6.322093 4.671964 5.795505 4.864624 7.101841 7.177181 6.922977 8.379905 1.542629 2.502483 2.566804 0.000000 4.505424 4.525745 8.215812 5.898041 6.560305 6.853401 8.052093 8.731380 9.240905 10.587053 2.534270 3.793914 1.418952 3.372879 0.000000 4.370629 3.297746 6.851956 5.444428 6.749852 5.489955 7.935485 7.908401 7.286748 8.662069 2.582036 3.210039 3.110620 1.417336 4.038144 0.000000 4.195881 3.042099 7.327344 5.223465 6.244852 6.123631 7.513160 8.112506 8.288147 9.470633 2.601090 3.026453 1.418108 3.446467 2.441812 3.471308 0.000000 3.932273 4.256451 6.622410 5.188362 6.129403 5.164539 7.420925 7.356606 7.098243 8.619412 2.557205 3.472977 3.707222 1.416778 4.169143 2.443159 4.778573 0.000000 5.742616 5.516113 9.400839 7.049920 7.676818 8.090662 9.135523 9.915822 10.461153 11.752448 3.847764 4.970705 2.462178 4.618196 1.411783 5.021242 2.826417 5.469035 0.000000 5.521817 4.508605 7.599732 6.513527 7.831631 6.290375 8.941879 8.721649 7.792887 9.160508 3.877365 4.478887 4.449960 2.453848 5.205311 1.411696 4.802033 2.818828 6.123805 0.000000 5.500255 4.379270 8.633579 6.493318 7.405790 7.481017 8.661224 9.373384 9.629113 10.756792 3.889534 4.410142 2.456388 4.671846 2.815270 4.578417 1.413658 5.946951 2.441395 5.786710 0.000000 5.186304 5.255250 7.398010 6.305590 7.307812 6.013267 8.492708 8.228913 7.621437 9.124530 3.865100 4.675556 4.888766 2.458948 5.309750 2.826306 5.820590 1.413644 6.497602 2.444077 6.922619 0.000000 6.167075 5.461430 9.591607 7.312462 8.057933 8.369875 9.415323 10.210285 10.640197 11.834217 4.383947 5.224764 2.847956 5.159594 2.447976 5.253286 2.454809 6.244318 1.414256 6.384405 1.413108 7.223582 0.000000 5.870860 5.363204 7.857308 6.897452 8.084642 6.531361 9.200548 8.874619 7.956462 9.387153 4.384863 5.089770 5.193450 2.842427 5.752894 2.452527 5.833754 2.448363 6.786838 1.414969 6.857482 1.413263 7.287674 0.000000 2.128788 2.465942 2.762259 1.104885 2.199571 2.172011 2.852682 3.371345 4.073284 5.036760 4.070816 2.594221 4.846050 5.012344 6.005632 5.571642 4.918762 5.770841 7.016148 6.708815 6.108502 6.879588 7.065183 7.296784 0.000000 2.589377 4.718782 3.379653 2.158004 1.108067 2.816245 2.188711 2.843420 4.642781 5.740664 4.814516 3.977799 5.905781 5.704266 6.580556 6.804390 6.631262 5.786825 7.782793 7.799991 7.822841 6.934201 8.344152 7.863411 3.093699 0.000000 2.710035 4.417881 3.930053 2.176534 1.104870 3.499900 2.201823 3.513083 5.396367 6.293444 4.825876 3.862658 5.520966 6.049026 6.218267 7.029309 5.978243 6.497638 7.208728 8.223796 6.998611 7.778139 7.563322 8.560789 2.509757 1.784244 0.000000 2.645616 3.908732 2.171901 2.173876 2.810926 1.121736 3.336468 2.735500 2.823560 4.299049 4.500885 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3.500483 3.394516 2.176458 1.103401 2.677329 2.691354 7.628386 6.299053 8.749714 8.214901 9.775718 8.876430 9.044700 8.411028 10.929633 9.656103 10.278954 9.234340 11.163425 9.828253 4.187040 3.850086 4.349092 3.738728 4.217556 2.466189 2.522820 0.000000 4.411727 5.893584 2.159361 3.336301 2.838723 2.728184 2.188498 1.123737 2.827397 3.607595 6.676699 5.568478 7.948224 7.169958 8.846393 8.013327 8.501911 7.132078 10.102639 8.739378 9.800618 7.943324 10.539918 8.713225 4.062699 2.679818 3.859513 2.538089 3.729201 3.094479 2.489651 1.796267 0.000000 5.210645 5.844044 2.163624 4.253500 4.674177 2.816027 4.224227 2.763046 1.121640 2.187259 7.024393 5.879127 8.395407 7.029433 9.499661 7.491834 8.794215 6.978142 10.789633 7.883560 10.173537 7.401524 11.098486 7.845728 4.759558 4.680376 5.762653 2.724860 3.093484 4.720998 4.894966 3.004683 2.635885 0.000000 4.906193 4.807789 2.095688 3.962590 4.865885 2.564417 4.582470 3.409525 1.106575 2.164887 6.461589 5.193493 7.689975 6.426998 8.944385 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9.211994 12.290109 10.000395 11.412755 9.774307 12.433055 10.157302 5.472134 5.706598 6.311763 4.650699 4.708428 4.335027 4.704779 2.182006 3.313538 2.537611 3.103199 8.848071 1.790824 0.000000 7.069501 7.111065 3.469616 5.878705 6.359525 4.611244 5.504818 4.120872 2.180794 1.105461 8.851144 7.524533 10.057510 8.874797 11.305129 9.047846 10.150958 9.054583 12.485621 9.393839 11.450678 9.404572 12.556704 9.571741 5.958144 6.684784 7.332386 4.977094 4.609642 5.549223 6.166803 3.719178 4.478593 2.538494 2.458273 9.103224 1.793558 1.780304 0.000000 4.555583 5.031819 8.314036 6.021561 6.541287 6.914955 8.076842 8.722388 9.322701 10.726602 2.709657 4.092556 2.179256 3.407831 1.097209 4.335750 3.436549 3.831815 2.174852 5.376649 3.912472 4.981148 3.439888 5.654324 6.318944 6.378200 6.244641 6.785899 6.871137 8.429834 8.615056 9.798688 8.700374 9.457852 9.094203 2.382791 10.781222 11.188196 11.441378 0.000000 4.516663 2.948913 6.946126 5.480983 6.844761 5.667404 7.984743 8.053686 7.447807 8.726487 2.787947 3.184133 2.911675 2.178422 4.002248 1.094665 2.811290 3.436176 4.789867 2.176009 3.850858 3.920968 4.731732 3.443076 5.390085 7.066691 7.032048 5.908585 4.907531 8.078953 8.945729 8.977958 8.304759 7.807310 6.729778 3.829700 8.642252 9.557997 9.144061 4.559315 0.000000 3.990216 2.311844 6.671635 4.780358 5.957864 5.562842 7.084193 7.579435 7.562600 8.671607 2.821753 2.725311 2.177790 3.545373 3.435234 3.365022 1.094903 4.946089 3.921260 4.677089 2.179266 5.920834 3.445436 5.813846 4.328723 6.463454 5.801269 6.107752 5.065198 6.932440 7.991297 8.452021 8.061484 8.154533 7.051958 3.791676 8.355824 9.389950 9.319520 4.342718 2.536979 0.000000 3.727649 4.641198 6.533437 5.015064 5.708386 5.089869 7.045134 7.057934 7.112335 8.646490 2.745102 3.638244 3.962656 2.178126 4.234631 3.437407 5.202411 1.097111 5.594724 3.915928 6.358447 2.178169 6.530573 3.441144 5.745869 5.206512 6.050120 4.500092 4.997504 7.702416 7.656955 8.137337 6.721152 6.905114 6.859259 2.312436 9.020547 9.119888 9.151652 3.671067 4.342973 5.456977 0.000000 6.570782 6.550160 10.297479 7.913615 8.419120 8.973284 9.906605 10.729768 11.377067 12.692497 4.709567 5.915398 3.451403 5.407853 2.175619 5.880910 3.922344 6.073487 1.095948 6.882192 3.437242 7.048506 2.181103 7.414138 7.948561 8.438731 7.904751 9.024617 8.858397 10.067035 10.429643 11.757944 10.853301 11.651474 11.094467 4.697914 12.592322 13.190712 13.438013 2.499802 5.749605 5.017181 6.096294 0.000000 6.371310 5.044131 8.210637 7.260066 8.650083 6.988833 9.689021 9.426122 8.307307 9.586890 4.754531 5.237517 5.140107 3.444124 5.927724 2.174193 5.234668 3.914741 6.686808 1.095919 6.083167 3.437929 6.760293 2.179541 7.335221 8.702406 9.041839 7.004506 6.099179 9.902939 10.659348 10.306948 9.516002 8.464671 7.437564 5.574565 9.665575 10.495143 9.743469 6.221863 2.501533 5.012083 5.011840 7.463366 0.000000 6.192180 4.784982 9.024252 7.016165 7.976404 7.978070 9.117878 9.825050 9.985988 11.011114 4.771894 5.064389 3.445169 5.491321 3.911274 5.200116 2.173837 6.828436 3.436298 6.344065 1.096026 7.737536 2.178222 7.531310 6.480004 8.505648 7.561945 8.526756 7.543078 8.853385 9.923793 10.663707 10.350201 10.621172 9.491934 5.545736 10.590366 11.705400 11.684505 5.008481 4.316663 2.502293 7.310467 4.345961 6.481521 0.000000 5.846082 6.195683 7.875034 6.923846 7.789992 6.539358 8.939428 8.600746 8.018988 9.525281 4.734286 5.532579 5.803302 3.448964 6.087376 3.922210 6.827295 2.177678 7.284417 3.439512 7.914624 1.095916 8.122045 2.180093 7.609281 7.280873 8.308287 5.875329 6.182323 9.607270 9.611734 9.593663 8.180109 7.651432 7.566209 4.668248 10.016365 10.108686 9.761903 5.602919 5.016874 6.966644 2.504887 7.731603 4.346740 8.767411 0.000000 7.222199 6.467376 10.605075 8.326039 9.029976 9.417132 10.361608 11.209635 11.667886 12.826098 5.479633 6.292214 3.943789 6.217314 3.442142 6.230395 3.448158 7.282515 2.182143 7.290628 2.182278 8.209350 1.095834 8.215787 8.024795 9.343905 8.473283 9.748935 9.139951 10.259374 11.009234 12.141717 11.568815 12.155810 11.271955 5.896040 12.522608 13.426105 13.554442 4.345736 5.662576 4.350899 7.572667 2.516165 7.579480 2.513918 9.095387 0.000000 6.902220 6.357799 8.630416 7.863876 9.052940 7.370711 10.109128 9.675924 8.578698 9.969236 5.480689 6.148335 6.255877 3.938258 6.765300 3.445368 6.846573 3.442644 7.738678 2.182627 7.812307 2.180918 8.222466 1.095836 8.271640 8.801920 9.579901 7.001245 6.663923 10.575167 10.957289 10.591684 9.472771 8.402427 7.838246 5.895840 10.317064 10.759778 10.047173 6.642516 4.347799 6.803823 4.347560 8.317046 2.513259 8.441077 2.514508 9.104869 0.000000 C21H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:10,9,23,24,19,21,20,22,7,15,17,16,18,5,8,6,13,14,4,11,12,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,21.3,23.1/rA:49OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s4;s5;s3s7;s3;s9;;s1s2s11;s11;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342652 0.1247199 0.1031818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 15830 LenP2D= 48541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.24D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.64572852554 -1018.64728344483 -0.001554919283 -1018.87636137036 -0.229077925530 -1018.21085415261 0.665507217748 -1019.01688579249 -0.806031639878 -1019.07038083450 -0.053495042010 -1019.07320106170 -0.002820227199 -1019.07326859126 -0.000067529569 -1019.07328385704 -0.000015265773 -1019.07340331807 -0.000119461030 -1019.07340261830 0.000000699770 -1019.07340391174 -0.000001293444 -1019.07340405579 -0.000000144048 -1019.07340412641 -0.000000070624 -1019.07340412856 -0.000000002142 -1019.07340412875 -0.000000000193 -1019.07340412878 -0.000000000029 -1019.07340413 17 1.013801163009e+03 -6.313292909362e+03 2.309438992022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 2818572288 MDV= 1928066687 LenX= 1928066687 LenY= 1927982146 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565471. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.85D+02 7.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.50D+02 3.04D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.76D-01 4.80D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.57D-04 7.64D-04. 86 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.63D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.82D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.05D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.165 16.541 236.909 -7.439 -5.081 210.779 357.386 27.337 389.390 -20.659 -21.618 461.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4395.200S 2017-04-14T17:26:06.000+02:00 -18.80419 -18.75989 -13.98802 -10.02808 -9.95472 -9.92873 -9.91985 -9.91885 -9.91746 -9.91715 -9.91664 -9.90612 -9.90574 -9.90512 -9.90469 -9.90444 -9.90376 -9.90344 -9.90292 -9.90125 -9.89801 -9.89776 -9.89702 -9.88187 -1.00553 -0.92947 -0.84154 -0.78675 -0.77116 -0.73609 -0.72189 -0.68515 -0.67412 -0.67160 -0.67000 -0.66850 -0.63386 -0.58732 -0.57887 -0.55059 -0.54483 -0.53968 -0.53752 -0.52013 -0.49933 -0.49441 -0.46558 -0.45652 -0.44208 -0.44094 -0.42243 -0.41863 -0.41093 -0.40527 -0.40291 -0.39499 -0.39344 -0.38767 -0.38418 -0.37354 -0.37300 -0.36903 -0.36552 -0.35268 -0.34946 -0.34732 -0.33469 -0.32605 -0.32284 -0.31831 -0.31581 -0.31122 -0.30349 -0.29987 -0.29887 -0.29747 -0.29200 -0.28678 -0.28474 -0.28152 -0.25239 -0.23518 -0.22566 -0.22280 -0.21698 -0.21288 -0.16422 -0.05563 -0.04190 -0.03646 -0.03310 -0.02021 0.04907 0.08449 0.08878 0.09066 0.09502 0.09830 0.09917 0.10081 0.10985 0.11358 0.12069 0.12564 0.12622 0.12927 0.13347 0.13629 0.13829 0.14158 0.14504 0.14741 0.15280 0.15544 0.15694 0.16352 0.16876 0.17433 0.17783 0.18084 0.18472 0.19004 0.19414 0.20102 0.20146 0.20481 0.20787 0.21239 0.21620 0.22229 0.22702 0.23313 0.23586 0.24143 0.25069 0.25316 0.26171 0.26440 0.27012 0.27235 0.27872 0.28474 0.29053 0.29144 0.29568 0.30186 0.30602 0.31746 0.32308 0.32513 0.33456 0.33854 0.34169 0.34888 0.35120 0.35514 0.35616 0.35827 0.36450 0.36609 0.36910 0.37268 0.37609 0.38035 0.38239 0.39178 0.39623 0.40245 0.40919 0.41329 0.41621 0.41855 0.42711 0.42871 0.43817 0.44424 0.45050 0.45502 0.46267 0.46671 0.46825 0.47311 0.48228 0.48904 0.49408 0.49820 0.50240 0.52385 0.53126 0.53684 0.53983 0.55778 0.58097 0.58467 0.59786 0.61385 0.61889 0.62396 0.62448 0.63435 0.64542 0.65021 0.67835 0.68191 0.69580 0.70327 0.71589 0.73136 0.74663 0.77875 0.80256 0.81877 0.83069 0.84338 0.85234 0.86210 0.87550 0.88888 0.90004 0.90979 0.91827 0.92010 0.92842 0.93446 0.94388 0.95592 0.96855 0.98081 0.98827 0.99601 1.00160 1.03030 1.03780 1.04066 1.05292 1.05715 1.07023 1.08327 1.09010 1.09434 1.10338 1.12764 1.12929 1.13907 1.14374 1.15027 1.16362 1.19862 1.20508 1.21043 1.22807 1.24097 1.24612 1.29205 1.30790 1.31384 1.36731 1.37777 1.39385 1.46145 1.47902 1.50317 1.52716 1.57389 1.73166 1.81006 22.27725 22.37849 22.46675 22.47875 22.55126 22.55325 22.56001 22.56228 22.57076 22.57416 22.61922 22.64464 22.64663 22.65701 22.65941 22.68003 22.69064 22.69255 22.71939 22.77574 22.79356 31.54960 41.53227 41.56717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279303 -0.243178 -0.076148 0.019604 -0.462186 -0.431438 -0.402514 -0.347835 -0.296727 -0.701201 -0.539491 0.251403 0.469748 0.487844 -0.417167 -0.351834 -0.388228 -0.430976 -0.228745 -0.228178 -0.242422 -0.227902 -0.243453 -0.244052 0.250212 0.206747 0.229303 0.182751 0.256742 0.213068 0.200698 0.212056 0.168233 0.175709 0.212822 0.242593 0.230433 0.211850 0.213957 0.227562 0.251713 0.281415 0.230835 0.224229 0.225194 0.225477 0.225066 0.227752 0.227964 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 C C C C C C C C C C C C C C C C C C C C C -0.279303 -0.243178 -0.076148 0.269816 -0.026137 0.008055 0.011252 0.032454 0.091804 -0.044961 -0.296898 0.251403 0.469748 0.487844 -0.189605 -0.100121 -0.106813 -0.200141 -0.004516 -0.002985 -0.016944 -0.002837 -0.015702 -0.016088 0.00000 4.68515906e-01 1.74021869e-01 -7.45476688e-01 2.50165035e+02 1.65407019e+01 2.36909338e+02 -7.43874368e+00 -5.08149063e+00 2.10779269e+02 -10.1325 -6.8679 -1.8315 0.0004 0.0005 0.0007 8.5029 15.1109 24.0097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2278 14.8493 23.7150 30.7161 45.3056 55.6078 61.3946 74.2418 102.9654 123.7824 136.3686 188.1598 200.5036 209.3543 224.1773 235.7715 241.6518 278.6559 284.4242 315.4735 324.6508 360.3899 393.5791 402.2499 404.7242 436.0369 442.4661 477.7918 486.2864 501.9078 543.9012 558.6829 614.6115 615.2213 637.0097 694.3272 703.8172 708.3708 722.5247 751.5283 754.3136 776.5075 801.1775 815.2140 846.3136 848.3533 858.1415 860.1975 868.8303 885.5222 909.3979 924.0755 932.3008 949.1077 955.5562 965.0229 971.6822 984.4673 989.9035 991.1910 993.1373 995.4692 1002.0269 1026.8716 1030.3419 1049.7762 1078.7763 1081.3219 1088.6284 1090.9296 1099.3401 1129.3053 1132.6504 1147.1053 1159.3171 1171.3784 1172.4320 1180.0872 1188.6631 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