Gaussian 09 GINC-KIMIK2033 CBGUSER 000216082 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23369.inp" -scrdir="/scratch/" chk=000216082.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216082 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 7 15 15 11 16 17 6 8 9 22 7 8 10 23 7 11 24 12 25 26 10 27 28 29 30 31 32 13 14 18 33 19 34 21 35 36 37 38 39 40 20 41 20 42 43 44 45 46 1.4689 1.3776 1.2061 1.5005 1.4938 1.4938 1.5617 1.5584 1.5521 1.0967 1.5633 1.5554 1.5539 1.0983 1.576 1.5339 1.117 1.5161 1.096 1.0964 1.5511 1.1019 1.0993 1.1001 1.0994 1.1148 1.1117 1.3998 1.4061 1.3996 1.0903 1.3953 1.0902 1.4923 1.1018 1.0993 1.1019 1.1016 1.0993 1.1027 1.3967 1.0887 1.3998 1.0881 1.0881 1.1014 1.1003 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 16 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 1 1 1 5 5 6 4 4 4 5 5 25 4 4 4 10 10 27 5 5 5 9 9 29 3 3 3 6 6 31 7 7 13 12 12 18 12 12 19 1 1 2 3 3 3 35 35 36 3 3 3 38 38 39 13 13 20 14 14 20 18 18 19 15 15 15 44 44 45 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 17 17 8 9 22 9 22 22 8 10 23 10 23 23 7 11 24 11 24 24 5 6 12 6 12 12 5 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 13 14 14 18 33 33 19 34 34 2 21 21 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 120.3244 110.47 111.0324 110.0986 101.0754 110.0657 112.6595 101.3936 116.5444 113.8793 100.6037 109.0115 113.6947 101.5431 117.1949 113.4097 102.5194 115.0104 108.0672 113.7036 108.5039 108.6832 111.8976 106.0895 106.6202 103.4149 116.5083 111.9185 93.9996 114.1741 113.5689 114.4172 113.3399 107.1897 103.3098 111.6917 111.104 112.0772 111.8627 106.8901 103.7245 110.575 112.0497 111.8016 111.8888 106.8913 109.097 109.3662 113.4917 109.222 109.7394 105.8217 122.4878 118.2904 119.2215 120.2405 120.4876 119.2665 120.4738 119.3927 120.1319 123.4032 108.1489 128.4421 108.8673 115.0569 108.9633 108.5497 106.8711 108.2292 108.784 114.9977 109.0816 108.3831 107.0541 108.2561 120.2789 119.6792 120.0409 120.0264 120.0122 119.9613 119.7561 120.1683 120.0751 110.3721 112.5458 110.6992 107.7006 107.1436 108.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 15 15 15 7 7 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 8 8 8 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 8 8 8 22 22 22 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 1 1 5 5 6 6 4 4 4 27 27 27 28 28 28 7 7 14 14 7 7 13 13 12 12 33 33 12 12 34 34 1 1 1 2 2 2 13 13 41 41 14 14 42 42 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 15 15 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 5 6 12 2 21 6 31 32 6 31 32 35 36 37 35 36 37 38 39 40 38 39 40 7 11 24 7 11 24 7 11 24 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 1 6 12 1 6 12 1 6 12 4 25 26 4 25 26 4 25 26 9 29 30 9 29 30 9 29 30 1 5 12 1 5 12 1 5 12 3 31 32 3 31 32 3 31 32 13 14 13 14 13 14 5 29 30 5 29 30 5 29 30 18 33 18 33 19 34 19 34 20 41 20 41 20 42 20 42 44 45 46 44 45 46 19 43 19 43 18 43 18 43 -59.4118 -171.5085 69.0496 5.1606 -175.6502 -157.9017 -38.4958 79.4014 79.6517 -160.9425 -43.0452 62.3362 -59.7291 178.5501 -174.6718 63.2629 -58.4579 -173.8755 64.3806 -57.4243 63.4628 -58.2811 179.9141 36.1483 160.0658 -78.333 -70.4587 53.4588 175.06 161.2608 -74.8218 46.7795 -57.5202 61.5319 -175.1528 55.8134 174.8655 -61.8192 -179.9733 -60.9211 62.3941 70.2994 -50.3489 -169.6028 -36.0943 -156.7426 84.0035 -162.0928 77.2589 -41.995 -149.7703 -36.0085 87.2078 -43.5201 70.2416 -166.542 84.0782 -162.1601 -38.9437 57.0677 -61.786 174.8893 -55.0491 -173.9028 62.7726 -179.163 61.9832 -61.3414 -71.1393 168.8584 49.7224 34.4666 -85.5356 155.3283 161.1015 41.0992 -78.0368 117.8022 -0.0916 -126.289 -6.9809 -124.8748 108.9279 -128.0357 114.0704 -12.1269 71.1839 -48.3113 -163.8982 -171.0369 69.4679 -46.119 -50.0825 -169.5777 74.8354 -127.6899 52.5128 -1.9706 178.232 116.7243 -63.073 1.0235 120.1882 -119.9466 121.4091 -119.4262 0.439 -118.5536 0.6111 120.4763 -179.1988 1.6463 0.5967 -178.5582 179.3208 -1.1388 -0.4833 179.0571 -0.2626 -179.8859 178.9026 -0.7207 0.0327 179.9242 -179.5043 0.3872 113.362 -6.9912 -128.1845 -67.5022 172.1446 50.9513 -0.1932 -179.9255 179.4288 -0.3036 0.307 -179.9603 -179.5845 0.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14371 LenP2D= 45964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00108 0.00254 0.00411 0.00445 0.00465 0.00545 0.00996 0.01384 0.01509 0.01592 0.01759 0.02013 0.02088 0.02099 0.02106 0.02112 0.02117 0.02120 0.02128 0.02199 0.02578 0.02755 0.02996 0.03264 0.04038 0.04107 0.04301 0.04416 0.04462 0.04553 0.04925 0.05211 0.05328 0.05362 0.05392 0.05594 0.05744 0.06131 0.06266 0.06724 0.06827 0.06846 0.06953 0.07060 0.07198 0.07270 0.07384 0.07433 0.07846 0.08471 0.09021 0.09102 0.09492 0.10137 0.11248 0.11747 0.12821 0.14956 0.15343 0.15831 0.15984 0.15996 0.16000 0.16001 0.16004 0.16011 0.16020 0.16039 0.16104 0.16153 0.16258 0.16689 0.17401 0.17684 0.19027 0.21970 0.21983 0.22488 0.22830 0.23131 0.23630 0.23868 0.24582 0.24752 0.25301 0.25805 0.26224 0.26658 0.27823 0.28030 0.28425 0.29910 0.30213 0.31766 0.32096 0.32243 0.32297 0.32748 0.33064 0.33222 0.33410 0.33473 0.33496 0.33533 0.33572 0.33594 0.33664 0.33724 0.33750 0.33762 0.33872 0.33908 0.33992 0.34083 0.34147 0.34276 0.34636 0.34852 0.34889 0.34984 0.35029 0.35457 0.36677 0.41547 0.41850 0.45260 0.45918 0.46007 0.49003 0.49424 0.89466 RFO step: Lambda=-2.15354052D-09. 1 2 0.00047412 0.00000045 0.00000044 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 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 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1.88361 1.88581 1.88272 1.91028 1.97256 1.93078 1.88534 1.87829 1.88369 2.10142 2.08754 2.09419 2.09674 2.09133 2.09512 2.08222 2.10074 2.10022 1.90886 1.93579 1.91424 1.87762 1.89886 1.92771 -1.07492 -3.02107 1.16708 0.08126 -3.04853 -2.89481 -0.78161 1.24221 1.17272 -2.99727 -0.97344 0.99594 -1.11168 3.06488 -3.05339 1.12218 -0.98445 -3.13611 1.04512 -1.06933 0.93201 -1.16995 2.99879 0.63629 2.85811 -1.31318 -1.22609 0.99572 3.10762 2.81687 -1.24450 0.86740 -1.00474 1.06565 -3.03726 0.98429 3.05468 -1.04823 -3.13068 -1.06029 1.11999 1.22456 -0.90486 -2.98545 -0.62616 -2.75558 1.44701 -2.83117 1.32260 -0.75799 -2.61203 -0.61897 1.51305 -0.76208 1.23098 -2.92018 1.45769 -2.83243 -0.70041 1.00378 -1.05813 3.05320 -0.96900 -3.03092 1.08041 -3.11700 1.10427 -1.06759 -1.24534 2.96311 0.88740 0.60626 -1.46849 2.73899 2.81256 0.73782 -1.33789 2.05635 -0.00985 -2.18815 -0.16986 -2.23606 1.86882 -2.26354 1.95345 -0.22486 0.94714 -1.14716 3.11377 3.05624 0.96193 -1.06032 -1.15429 3.03459 1.01234 -2.24700 0.92013 -0.03973 3.12740 2.00074 -1.11531 0.00975 2.05477 -2.12211 2.12801 -2.11015 -0.00385 -2.04768 -0.00266 2.10365 -3.11298 0.04292 0.00314 -3.12414 3.11873 -0.03329 0.00149 3.13266 -0.00362 -3.13594 3.12383 -0.00849 -0.00568 3.13532 -3.13680 0.00419 1.33824 -0.72987 -2.86384 -1.79135 2.42372 0.28975 -0.00059 -3.13776 3.13170 -0.00547 0.00518 -3.14083 -3.13582 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003999 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.707563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 7 15 15 11 16 17 6 8 9 22 7 8 10 23 7 11 24 12 25 26 10 27 28 29 30 31 32 13 14 18 33 19 34 21 35 36 37 38 39 40 20 41 20 42 43 44 45 46 1.5173 1.3987 1.2505 1.4839 1.4774 1.4767 1.5623 1.5554 1.5542 1.1008 1.5637 1.5598 1.5596 1.0981 1.5978 1.5421 1.1067 1.5364 1.1043 1.1048 1.5713 1.1027 1.1054 1.1049 1.1023 1.1028 1.1216 1.4153 1.4209 1.4131 1.0938 1.4107 1.0962 1.516 1.1047 1.1206 1.105 1.1048 1.121 1.1034 1.4124 1.0959 1.4148 1.0962 1.0958 1.1054 1.1023 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 11 16 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 1 1 1 5 5 6 4 4 4 5 5 25 4 4 4 10 10 27 5 5 5 9 9 29 3 3 3 6 6 31 7 7 13 12 12 18 12 12 19 1 1 2 3 3 3 35 35 36 3 3 3 38 38 39 13 13 20 14 14 20 18 18 19 15 15 15 44 44 45 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 17 17 8 9 22 9 22 22 8 10 23 10 23 23 7 11 24 11 24 24 5 6 12 6 12 12 5 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 13 14 14 18 33 33 19 34 34 2 21 21 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 118.6358 111.4813 113.4716 111.5447 100.5021 110.7904 112.3388 101.5102 116.844 113.6838 101.0347 109.9328 113.321 100.8944 117.6732 112.7538 103.137 115.9458 107.1553 115.5449 106.0793 108.2702 112.5271 106.7217 107.0339 102.3593 115.9175 111.9668 94.5036 113.4203 113.3104 114.0188 112.1349 108.9727 102.8251 112.2694 110.1008 113.2104 111.3847 107.0892 103.7736 109.0031 112.6335 111.4626 112.7086 107.2676 112.3338 107.8702 111.3778 109.745 109.2784 106.0258 122.9641 118.6544 118.3659 120.8024 120.1785 119.0141 120.992 119.2906 119.7146 124.3818 109.8682 125.7462 109.6969 113.4347 109.7084 107.9222 108.0485 107.8716 109.4507 113.0195 110.6255 108.0217 107.6184 107.9273 120.4023 119.6074 119.9882 120.1343 119.8242 120.0416 119.3021 120.3638 120.3336 109.365 110.9173 109.6778 107.5851 108.789 110.4516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 15 15 15 7 7 16 16 16 17 17 17 11 11 11 17 17 17 11 11 11 16 16 16 8 8 8 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 8 8 8 22 22 22 8 8 8 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 8 8 8 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 1 1 5 5 6 6 4 4 4 27 27 27 28 28 28 7 7 14 14 7 7 13 13 12 12 33 33 12 12 34 34 1 1 1 2 2 2 13 13 41 41 14 14 42 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 7 7 7 15 15 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 5 6 12 2 21 6 31 32 6 31 32 35 36 37 35 36 37 38 39 40 38 39 40 7 11 24 7 11 24 7 11 24 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 1 6 12 1 6 12 1 6 12 4 25 26 4 25 26 4 25 26 9 29 30 9 29 30 9 29 30 1 5 12 1 5 12 1 5 12 3 31 32 3 31 32 3 31 32 13 14 13 14 13 14 5 29 30 5 29 30 5 29 30 18 33 18 33 19 34 19 34 20 41 20 41 20 42 20 42 44 45 46 44 45 46 19 43 19 43 18 43 18 -61.5913 -173.095 66.8685 4.6574 -174.6634 -165.8707 -44.7929 71.1647 67.1792 -171.743 -55.7854 57.0631 -63.6946 175.6043 -174.945 64.2973 -56.4037 -179.6816 59.8851 -61.2637 53.4015 -67.0318 171.8194 36.4564 163.7571 -75.2407 -70.2495 57.0512 178.0534 161.3947 -71.3046 49.6977 -57.5663 61.0586 -174.0208 56.3973 175.0221 -60.0572 -179.3735 -60.7487 64.1719 70.1593 -51.8459 -171.0555 -35.8792 -157.8844 82.906 -162.2164 75.7784 -43.4312 -149.6544 -35.4643 86.6931 -43.6597 70.5303 -167.3122 83.5229 -162.2871 -40.1297 57.5119 -60.6263 174.9352 -55.5202 -173.6584 61.903 -178.5912 63.2707 -61.1679 -71.3548 169.7727 50.8433 34.7344 -84.1381 156.9325 161.1465 42.274 -76.6554 117.8187 -0.5639 -125.3738 -9.7346 -128.1172 107.0729 -129.6931 111.9243 -12.8855 54.2614 -65.7339 178.399 175.1043 55.109 -60.7581 -66.1412 173.8635 57.9964 -128.7614 52.7045 -2.2922 179.1737 114.6193 -63.9148 0.5611 117.73 -121.5871 121.9274 -120.9037 -0.2208 -117.3223 -0.1534 120.5295 -178.3595 2.4611 0.1787 -179.0008 178.6892 -1.9105 0.0868 179.4871 -0.2063 -179.6755 178.9826 -0.4867 -0.3263 179.6394 -179.7241 0.2416 76.8013 -41.6993 -163.9722 -102.5079 138.9914 16.7186 -0.034 -179.7807 179.4332 -0.3135 0.297 -179.9562 -179.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276374 0.000000 4.099871 6.326477 0.000000 3.422488 4.895196 3.150981 0.000000 2.512844 2.932416 4.806888 2.277222 0.000000 2.434056 4.300079 2.471939 1.561697 2.463906 0.000000 1.468909 2.797289 3.899019 2.447393 1.563286 1.576003 0.000000 3.680019 4.445487 4.559439 1.558362 1.555355 2.408821 2.399552 0.000000 3.427619 4.717420 3.754242 1.552113 2.442129 2.551714 2.987543 2.406904 0.000000 2.821748 3.421102 4.791189 2.433799 1.553865 2.985869 2.537909 2.408497 1.551083 0.000000 2.605377 4.845528 1.500542 2.610980 3.640996 1.533883 2.603882 3.816542 3.027708 3.666081 0.000000 2.393788 3.070757 4.716761 3.604662 2.618799 2.562460 1.516101 3.218285 4.435974 3.926465 3.583592 0.000000 3.554328 3.444676 5.924742 4.301470 2.974032 3.639035 2.556889 3.410146 5.172664 4.486635 4.871262 1.399774 0.000000 2.857751 3.830908 4.663162 4.489832 3.904908 3.115841 2.509244 4.434168 5.366772 5.032808 3.670224 1.406086 2.420360 0.000000 1.377575 1.206124 5.453317 4.553317 3.051410 3.746333 2.469564 4.499244 4.331525 3.296743 3.954121 3.006518 3.832931 3.491726 0.000000 4.906911 7.156674 1.493833 4.287332 5.894683 3.767390 5.048663 5.785738 4.455357 5.554790 2.459876 5.982665 7.258468 5.846560 6.153178 0.000000 4.771440 6.942519 1.493827 4.078957 5.587777 3.124580 4.454031 5.255351 5.009724 5.907170 2.468221 4.816823 5.974066 4.421011 6.105436 2.448822 0.000000 4.682333 4.422448 6.876196 5.567993 4.373082 4.790023 3.835397 4.697357 6.539030 5.882730 5.925788 2.427268 1.399607 2.791179 4.846324 8.231806 6.662146 0.000000 4.176527 4.727196 5.824417 5.713561 5.050574 4.405189 3.802722 5.484955 6.691455 6.306594 4.984945 2.431854 2.797143 1.395306 4.579007 7.018005 5.315510 2.418841 0.000000 4.936358 4.983109 6.836111 6.172194 5.241787 5.104274 4.324165 5.595139 7.197138 6.667645 5.976214 2.808829 2.425095 2.420912 5.163835 8.130021 6.379894 1.396730 1.399750 0.000000 2.324960 2.433079 5.881027 5.612142 4.418267 4.711757 3.725812 5.821210 5.202836 4.330553 4.446711 4.256428 5.199778 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4.000801 2.824367 2.736681 5.748873 4.391991 5.559008 4.417572 3.993095 5.114649 2.480026 4.750790 5.579765 3.746568 5.138255 5.634663 4.417226 1.776819 0.000000 3.964588 3.487997 6.429173 4.201095 2.608994 3.932764 2.822534 2.981585 4.955779 4.132221 5.319844 2.180798 1.093786 3.433943 4.117282 7.723555 6.647034 2.166236 3.913476 3.434491 5.602877 4.993240 2.111263 3.864802 2.541318 3.560613 5.752304 5.604449 4.478667 4.640199 5.671643 5.476158 0.000000 2.696474 4.134906 4.281196 4.553969 4.267560 3.028430 2.722585 4.824436 5.334011 5.157386 3.103599 2.178169 3.429385 1.096153 3.486717 5.120281 4.386038 3.910367 2.173631 3.439706 4.123060 5.178060 4.713194 2.879333 4.650431 5.920518 5.332052 6.396268 6.171718 5.057611 3.664038 2.314498 4.342607 0.000000 4.737093 6.977138 2.122075 4.383627 5.779905 4.021837 5.102287 5.863539 4.133982 5.169900 2.674683 6.257150 7.548504 6.282728 5.905857 1.104654 3.396422 8.647729 7.566433 8.663629 5.972344 4.401792 6.803973 4.663276 6.452926 6.508752 3.155037 4.721224 6.073433 4.984277 2.305027 3.189663 7.842740 5.482099 0.000000 5.045025 7.374900 2.180693 5.102249 6.445234 4.276565 5.391603 6.503283 5.313873 6.225384 2.790915 6.174996 7.527917 5.809101 6.256562 1.120600 2.792261 8.402060 6.902712 8.136693 6.262490 5.071382 7.433730 4.572679 6.832288 7.331339 4.508702 6.049564 7.247018 6.049053 2.940786 2.710750 8.049090 4.870324 1.799404 0.000000 5.964009 8.276723 2.122486 4.919843 6.737148 4.613128 6.003261 6.452321 5.092598 6.354273 3.403262 6.956180 8.188431 6.854183 7.262183 1.105006 2.666598 9.163769 7.993448 9.084745 7.472635 4.555292 7.813051 4.894540 6.842427 7.088405 4.310806 5.536017 7.246471 6.396504 3.577409 3.827448 8.541977 6.076569 1.788202 1.799110 0.000000 6.078457 8.289092 2.118372 4.414675 6.396009 4.046676 5.598878 5.729729 5.279802 6.519004 3.421367 6.173725 7.206809 6.024261 7.473465 2.639104 1.104756 7.983481 6.936184 7.869304 8.048223 3.792103 7.434019 3.777566 5.751631 6.428478 4.942030 5.737294 7.418743 6.859768 4.210123 3.750876 7.620573 5.474159 3.637796 3.072855 2.382067 0.000000 5.154640 7.339760 2.175253 4.497666 5.980303 3.523909 4.824263 5.627806 5.464424 6.357461 2.790753 5.104019 6.241800 4.625249 6.487455 2.808205 1.120975 6.864704 5.437620 6.520290 6.988083 4.257339 6.919375 3.114958 5.524552 6.546731 5.145964 6.205416 7.380616 6.544541 3.743311 2.578406 6.868324 3.963425 3.823906 2.696518 3.143024 1.800927 0.000000 5.030353 7.037152 2.132113 3.252788 5.037801 2.750025 4.234828 4.296603 4.490655 5.500380 2.757060 4.622368 5.526160 4.607958 6.398435 3.400308 1.103388 6.280962 5.493102 6.273153 7.229601 2.770082 5.999886 2.169125 4.128545 5.098635 4.476487 5.068563 6.398807 5.972111 3.775589 3.103211 5.936695 4.300102 4.229743 3.827845 3.644640 1.782094 1.798748 0.000000 5.714754 5.077120 8.030993 6.318559 5.023161 5.734147 4.766490 5.237351 7.293449 6.561559 6.969732 3.446890 2.174437 3.910123 5.730292 9.325180 7.896045 1.095929 3.435271 2.177868 7.015201 6.945575 4.540158 5.294915 4.474271 5.836730 8.004664 7.985779 6.956147 6.959165 7.510391 6.803708 2.485084 5.006247 9.632090 9.445769 10.131975 8.873312 7.839823 7.131059 0.000000 4.928429 5.543340 6.457465 6.573749 6.063508 5.170807 4.718798 6.479906 7.569586 7.262246 5.483287 3.453589 3.916052 2.174814 5.298887 7.330909 6.132690 3.435471 1.096156 2.180786 5.902187 7.096261 6.202412 4.640768 5.945281 7.526117 7.722242 8.574696 8.160575 7.253826 6.149978 4.666923 5.009594 2.499223 7.845013 6.952892 8.177678 7.132695 5.492912 5.856938 4.344991 0.000000 6.097168 5.936507 8.061624 7.278961 6.359253 6.225035 5.483752 6.648827 8.360892 7.822659 7.052399 3.948403 3.445865 3.442949 6.214156 9.185116 7.702119 2.181780 2.183616 1.095793 7.154000 7.825733 6.149631 5.614967 5.885482 7.503254 8.815864 9.230617 8.484084 8.018411 7.716866 6.513630 4.338110 4.346027 9.653826 9.018895 10.000087 8.684903 7.293140 7.114037 2.514046 2.516936 0.000000 2.784067 3.066593 6.203543 6.253552 5.144319 5.122217 4.165408 6.471769 6.082891 5.308326 4.823664 4.378843 5.387880 4.150189 2.152085 6.457948 7.036710 6.074299 5.003746 5.914958 1.105411 7.189695 5.259360 5.712847 6.815417 7.333137 5.828198 7.125899 6.117312 4.505679 4.411000 4.306102 5.906785 3.715940 6.186871 6.160244 7.561359 8.041645 6.787256 7.249003 6.983947 5.261433 6.736663 0.000000 2.540794 3.261477 5.604389 5.597257 4.701134 4.777269 4.038514 6.019683 5.033174 4.344013 4.331346 4.840257 5.923953 4.969282 2.169457 5.707524 6.733451 6.916955 6.114570 7.007314 1.102320 6.524021 4.991319 5.638172 6.626488 6.744371 4.617961 5.985549 5.104070 3.361296 3.564570 4.176126 6.211550 4.465362 5.171879 5.618574 6.776872 7.639022 6.723225 7.031869 7.813645 6.515950 7.955309 1.781383 0.000000 3.316617 2.633909 7.119784 6.585678 5.098747 5.805484 4.637773 6.603641 6.081372 4.992918 5.726672 5.086147 5.842890 5.301659 2.152036 7.403622 8.135298 6.673651 6.200415 6.840064 1.100002 7.619484 4.992269 6.567831 7.119027 7.259976 5.925877 6.989899 5.533283 4.054585 5.103012 5.511293 6.062625 5.094124 6.924401 7.308146 8.486893 9.117100 8.083357 8.271480 7.423992 6.655981 7.689963 1.793103 1.809001 0.000000 0.3861667 0.2511616 0.2232020 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= 254 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14306 LenP2D= 45647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 254 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.442064416431 -904.495806341904 -0.053741925473 -904.741546495668 -0.245740153763 -903.604856003060 1.136690492607 -904.745075039223 -1.140219036162 -904.873510069033 -0.128435029810 -904.875196245853 -0.001686176820 -904.875529271415 -0.000333025562 -904.875578692084 -0.000049420669 -904.875583166213 -0.000004474129 -904.875957165597 -0.000373999384 -904.875957972982 -0.000000807385 -904.875957714804 0.000000258178 -904.875958251821 -0.000000537017 -904.875958296440 -0.000000044619 -904.875958298199 -0.000000001759 -904.875958298515 -0.000000000317 -904.875958298567 -0.000000000051 -904.875958298541 0.000000000025 -904.875958299 19 9.010216329284e+02 -5.759723183989e+03 2.127507603217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22117140e-01 -4.01038328e-01 5.16763014e-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 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 1 1 -0.015394034 -0.006213573 0.012593821 0.053759262 0.026879021 -0.033961454 0.002316845 -0.001288469 0.018158484 -0.000748090 -0.001326468 -0.004159931 0.003024450 -0.000757672 -0.004609304 -0.001738664 -0.000770184 -0.005011815 0.002279827 0.002459655 -0.009923866 -0.003665833 0.000156403 0.003543626 -0.005982142 -0.003281935 0.000542598 0.004900559 0.003116247 0.001735585 -0.006949113 -0.000702194 -0.005051046 -0.002724856 0.005585768 -0.003399172 0.001202090 0.004188993 -0.006309755 -0.005106146 -0.000859632 0.004417857 -0.039888685 -0.018478713 0.028259375 -0.002432846 0.000944194 -0.016869176 -0.005159027 0.006501096 -0.016568893 0.005567278 0.001848671 -0.007257208 0.000281514 -0.006235163 0.006446074 0.008189456 -0.007156187 0.000066676 -0.001916487 0.006301329 0.018353223 -0.001910270 -0.001615583 -0.000611553 -0.000556505 0.000503643 0.000822607 -0.000492941 0.007444080 0.001810685 0.002541684 -0.005655717 0.000990823 -0.001971082 0.005405059 -0.002684987 -0.002158200 0.001501986 -0.001299060 -0.001691992 0.000642256 -0.003358474 0.001477238 0.001337944 -0.002612646 0.000517968 0.001761950 0.001422654 0.000776795 -0.009079850 0.000220803 -0.002183665 -0.003508427 0.002871967 -0.000343616 0.001302371 -0.001352834 -0.002496364 -0.000599953 0.002855091 0.000160275 0.002390495 0.000626494 0.004685904 -0.001836965 0.009985885 -0.001494134 -0.002282719 0.000109834 -0.001953592 -0.001586357 0.000146424 0.003146235 0.000068135 0.011216834 0.000782947 -0.001218596 0.000402028 0.003689470 0.000249537 -0.003281429 0.000268004 -0.003824138 0.003861357 0.004115087 -0.003430999 -0.000022225 0.003158995 -0.000254546 0.000200861 0.000026108 -0.001127782 -0.002769341 0.002090293 0.002502992 -0.000547493 0.053759262 0.008848803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.888570147893 -904.888581483471 -0.000011335578 -904.888581467922 0.000000015548 -904.888581490537 -0.000000022614 -904.888581494263 -0.000000003726 -904.888581494697 -0.000000000434 -904.888581494754 -0.000000000057 -904.888581494713 0.000000000040 -904.888581495 8 9.002437719438e+02 -5.716329225096e+03 2.106300867552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 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 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 -18.794812 -18.752187 -13.986179 -10.023522 -9.968396 -9.912975 -9.911514 -9.907689 -9.906981 -9.904520 -9.903984 -9.903874 -9.903308 -9.901706 -9.901290 -9.900603 -9.898364 -9.892323 -9.886969 -9.884918 -9.881044 -0.996026 -0.922428 -0.832416 -0.794124 -0.771178 -0.706345 -0.680056 -0.676464 -0.670568 -0.641853 -0.633924 -0.629893 -0.604698 -0.556671 -0.546315 -0.536845 -0.523973 -0.505041 -0.488606 -0.469086 -0.452167 -0.436910 -0.431183 -0.426120 -0.413075 -0.412203 -0.403723 -0.402116 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0.448166 0.459191 0.469768 0.473031 0.479379 0.485985 0.490735 0.499228 0.507455 0.512982 0.531642 0.539613 0.554148 0.565982 0.576929 0.585707 0.592674 0.606870 0.612985 0.633152 0.646061 0.659295 0.666368 0.674370 0.677981 0.703691 0.728521 0.737026 0.745700 0.789531 0.792196 0.809748 0.848053 0.858160 0.870100 0.883692 0.900276 0.918250 0.927999 0.935531 0.940925 0.955343 0.972427 0.980826 0.997849 1.000305 1.015229 1.026640 1.039318 1.051624 1.059388 1.072166 1.077050 1.086534 1.095397 1.100902 1.106043 1.126915 1.131307 1.143042 1.147095 1.154784 1.173908 1.177877 1.212081 1.218224 1.232535 1.257001 1.267758 1.278174 1.288889 1.298248 1.325281 1.347465 1.397559 1.432206 1.478363 1.490811 1.526703 1.539130 1.584427 1.703489 1.827159 22.342706 22.399068 22.509571 22.546286 22.563121 22.573922 22.600465 22.609225 22.617291 22.645654 22.650078 22.672288 22.686454 22.699125 22.706597 22.722958 22.748895 22.794680 31.544771 41.544722 41.580519 29.114881 29.116688 22.049934 15.957645 15.959247 15.953733 15.957381 15.957633 15.957604 15.955583 15.954850 15.955837 15.955673 15.954221 15.954146 15.956404 15.957075 15.957948 15.956366 15.957454 15.957709 2.476564 2.783234 1.731315 1.387727 1.458392 1.522066 1.447983 1.557483 1.599938 1.498507 1.423408 1.459550 1.532625 1.522162 1.446773 1.627980 1.445894 1.487731 1.289258 1.075283 1.276299 1.260447 1.363554 1.268964 1.242848 1.093531 1.169632 1.463654 1.561271 1.379328 1.272994 1.170391 1.132141 1.200335 1.210170 1.474377 1.214214 1.163589 1.350367 1.284900 1.150684 1.535572 1.301184 1.305763 1.292293 1.419482 1.312113 1.347777 1.434561 1.549915 1.679686 1.532266 1.916737 1.562879 1.425271 1.873374 1.657440 1.746304 1.962127 1.432947 1.987971 1.244429 1.131240 1.180018 1.308423 1.267163 1.433685 1.265482 1.279700 1.244697 1.314494 1.187301 1.339806 1.209273 1.173355 1.259232 1.132204 1.217573 1.411493 1.277578 1.290280 1.368158 1.386038 1.342148 1.381307 1.257563 1.234446 1.165719 1.499574 1.431079 1.536884 1.462931 1.568718 1.348997 1.417776 1.257879 1.339935 1.427990 1.347695 1.426761 1.363673 1.356764 1.576032 1.429698 1.389458 1.365414 1.481493 1.486402 1.619379 1.340810 1.802999 1.500317 1.427894 1.537336 1.467413 1.433342 1.717999 1.653095 1.485576 1.566876 1.753113 2.150104 2.148822 1.883574 2.131250 1.846134 2.279966 1.921244 1.733794 2.013560 1.968979 1.830790 2.352502 2.301830 2.021105 2.207515 2.401750 2.094402 2.104017 2.339625 2.240282 2.207117 2.057631 2.279259 2.442273 1.890395 1.844403 2.062189 1.957045 2.080082 1.874120 2.020398 2.158242 2.169850 3.124362 2.269563 2.173630 1.975766 2.062791 2.075669 2.515549 2.165837 2.383818 2.442360 2.477015 2.394120 2.466064 2.634680 2.801572 2.836068 2.574402 2.796758 2.917715 2.850909 3.048995 2.825725 2.939162 2.863657 2.889101 2.800060 2.903995 2.931186 2.954847 2.679895 2.807997 2.939877 2.960923 2.699784 2.820663 2.903671 2.782162 2.813861 2.842066 2.659389 2.641958 2.762475 2.717237 2.773479 2.733056 2.756061 2.711903 2.707939 2.704791 2.838888 2.880324 2.837091 2.859266 2.816826 2.994834 2.918830 3.520870 3.197639 3.163696 3.316277 3.234222 3.545336 5.008800 5.333684 57.408915 57.404543 57.410326 57.396221 57.405401 57.410713 57.398458 57.410469 57.388706 57.407702 57.407830 57.406199 57.384105 57.395805 57.374010 57.390105 57.396253 57.384149 80.071281 105.843072 105.844765 9.002437719438D+02 PT13152.700S 2017-11-23T01:49:59.000+01:00 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 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 H H -0.304682 -0.193943 -0.084742 -0.138589 -0.267739 -0.175725 0.224066 -0.550695 -0.489928 -0.483041 -0.438121 0.402971 -0.402155 -0.369348 0.279362 -0.634630 -0.633262 -0.255505 -0.248516 -0.246095 -0.792246 0.257763 0.288880 0.252431 0.247312 0.228984 0.202658 0.229189 0.233552 0.215672 0.216683 0.209529 0.246139 0.239718 0.228545 0.196447 0.221786 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1.52670 1.53913 1.58443 1.70349 1.82716 22.34271 22.39907 22.50957 22.54629 22.56312 22.57392 22.60046 22.60923 22.61729 22.64565 22.65008 22.67229 22.68645 22.69912 22.70660 22.72296 22.74889 22.79468 31.54477 41.54472 41.58052 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 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 -18.79481 -18.75219 -13.98618 -10.02352 -9.96840 -9.91297 -9.91151 -9.90769 -9.90698 -9.90452 -9.90398 -9.90387 -9.90331 -9.90171 -9.90129 -9.90060 -9.89836 -9.89232 -9.88697 -9.88492 -9.88104 -0.99603 -0.92243 -0.83242 -0.79412 -0.77118 -0.70635 -0.68006 -0.67646 -0.67057 -0.64185 -0.63392 -0.62989 -0.60470 -0.55667 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-0.000006824 0.000002859 -0.000003906 -0.000007249 -0.000000132 -0.000000168 -0.000005477 0.000000576 0.000008089 -0.000003828 0.000001573 -0.000001953 -0.000006974 0.000002099 0.000003601 -0.000007188 -0.000003784 -0.000008478 0.000005370 -0.000004827 -0.000008321 0.000006024 -0.000002737 -0.000008262 0.000005785 262.19809999999984 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216082 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19440.inp" -scrdir="/scratch/" chk=000216082-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 000216082 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 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 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 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 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 (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| 0.000275 0.000081 0.084667 0.025523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.8959851740 260 604 260 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 262.19809999999984 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344200 0.000000 4.180199 6.453413 0.000000 3.492817 5.000644 3.063760 0.000000 2.562302 3.013274 4.780715 2.287641 0.000000 2.500093 4.386833 2.513809 1.562347 2.463242 0.000000 1.517349 2.849404 3.964520 2.475610 1.563663 1.597807 0.000000 3.739356 4.522140 4.511076 1.555400 1.559815 2.397094 2.410755 0.000000 3.502642 4.861059 3.593945 1.554168 2.463381 2.565172 3.023329 2.408202 0.000000 2.881917 3.551209 4.698445 2.443053 1.559621 3.000164 2.557394 2.405203 1.571280 0.000000 2.710827 5.004806 1.483933 2.631950 3.693145 1.542085 2.656316 3.832350 3.101468 3.759611 0.000000 2.455366 3.076714 4.877739 3.639241 2.627883 2.598119 1.536430 3.229452 4.483131 3.958336 3.630661 0.000000 3.638691 3.457716 6.074854 4.334075 2.998410 3.675095 2.594246 3.423258 5.220746 4.524584 4.922898 1.415314 0.000000 2.924883 3.840053 4.910307 4.540831 3.931469 3.170559 2.544245 4.457622 5.436862 5.090274 3.721770 1.420876 2.435743 0.000000 1.398675 1.250463 5.559173 4.638821 3.109960 3.819295 2.508546 4.562690 4.443182 3.392497 4.094432 3.034102 3.883514 3.525451 0.000000 4.916411 7.241224 1.477429 4.338704 5.918754 3.813820 5.081904 5.829243 4.478959 5.575055 2.447562 6.048627 7.336318 5.932415 6.195573 0.000000 5.054374 7.247390 1.476666 3.710984 5.494667 3.071798 4.573402 4.966698 4.666097 5.740846 2.475509 5.100998 6.182945 4.933243 6.443956 2.442473 0.000000 4.781253 4.434121 7.078322 5.608981 4.410906 4.839195 3.887568 4.718287 6.598518 5.935568 5.981533 2.459326 1.413106 2.814234 4.907899 8.329413 6.971100 0.000000 4.260872 4.735867 6.108277 5.771903 5.092247 4.469127 3.854613 5.517473 6.771093 6.377049 5.038749 2.464401 2.819928 1.410717 4.626439 7.122942 5.892403 2.439698 0.000000 5.040460 4.997172 7.100494 6.230904 5.292515 5.170924 4.388038 5.630863 7.276968 6.740697 6.037949 2.852612 2.451868 2.448584 5.228116 8.244046 6.851090 1.412358 1.414755 0.000000 2.386576 2.465109 6.077554 5.763940 4.514500 4.856451 3.816096 5.932598 5.382248 4.475094 4.680112 4.327166 5.277078 4.450913 1.515983 6.379190 7.062584 6.160369 5.464538 6.249158 0.000000 4.474272 6.086036 2.908496 1.100754 3.341741 2.227081 3.457504 2.275343 2.236399 3.435725 3.017548 4.451374 5.098846 5.212356 5.689181 4.205724 3.306395 6.266811 6.361802 6.827236 6.757623 0.000000 3.052439 2.596683 5.841762 3.342130 1.098130 3.453829 2.238409 2.286904 3.441186 2.227808 4.681916 2.814982 2.750919 4.192923 3.134088 6.965493 6.504794 4.090632 5.172577 5.138346 4.603372 4.353883 0.000000 3.270542 4.989735 2.799729 2.164669 3.112889 1.106722 2.181137 2.711456 3.500906 3.952666 2.161697 2.520461 3.457977 2.880167 4.528133 4.208709 2.782266 4.407076 3.972507 4.626828 5.604092 2.466795 3.968924 0.000000 4.175097 4.875940 4.827327 2.236991 2.248266 2.659767 2.680263 1.104288 3.425092 3.426710 4.188978 2.958719 2.894915 4.117642 4.996745 6.246372 4.968075 4.012057 4.970944 4.932341 6.418698 2.688083 2.725376 2.514650 0.000000 4.639428 5.158813 5.292999 2.236010 2.225340 3.416980 3.421832 1.104771 2.666196 2.659560 4.757705 4.241765 4.227468 5.524299 5.327651 6.556828 5.784099 5.480282 6.535695 6.522529 6.689806 2.706287 2.685844 3.750350 1.798124 0.000000 3.497473 5.171683 3.087046 2.220436 3.255212 2.777928 3.414836 3.384595 1.102711 2.247357 2.714122 4.916989 5.866166 5.650464 4.508083 3.668307 4.384628 7.213570 7.038722 7.728533 5.167917 2.716706 4.245867 3.787651 4.318799 3.754913 0.000000 4.581570 5.741977 4.286723 2.195032 3.207394 3.521324 4.029434 2.836759 1.105392 2.226532 4.068414 5.427662 6.010785 6.449762 5.434278 5.102770 5.290905 7.384825 7.747031 8.161257 6.367661 2.494062 4.058129 4.331241 3.862597 2.664315 1.776021 0.000000 3.871326 4.035443 5.677636 3.192032 2.185314 4.006760 3.505669 2.830805 2.227182 1.104947 4.835502 4.768129 5.082934 6.004614 4.131099 6.536160 6.701672 6.475047 7.221182 7.429231 5.197451 4.063139 2.458918 4.882670 3.862399 2.652302 2.993984 2.378632 0.000000 2.468524 3.113040 4.868067 3.229318 2.229468 3.386368 2.764409 3.382400 2.240784 1.102257 3.788134 4.164142 4.892947 5.128806 2.752056 5.522139 6.044962 6.262380 6.446867 6.938456 3.584819 4.232005 2.717716 4.424046 4.322959 3.748276 2.431395 2.985960 1.777338 0.000000 2.464384 4.729709 2.103021 2.933131 3.691276 2.177931 2.867552 4.118284 2.814207 3.357487 1.102842 4.090514 5.380817 4.305551 3.718435 2.555241 3.400120 6.537806 5.684068 6.673414 4.106243 3.475898 4.648435 3.076696 4.702598 4.932495 2.158847 3.796586 4.414776 3.135986 0.000000 2.712532 4.985421 2.161777 3.578651 4.257188 2.185853 2.911207 4.565232 4.123709 4.532437 1.121555 3.492512 4.875074 3.165220 4.000802 2.824367 2.736681 5.748873 4.391991 5.559008 4.417572 3.993095 5.114650 2.480027 4.750790 5.579765 3.746568 5.138255 5.634663 4.417226 1.776819 0.000000 3.964587 3.487996 6.429173 4.201096 2.608993 3.932764 2.822534 2.981585 4.955779 4.132222 5.319844 2.180798 1.093786 3.433943 4.117282 7.723555 6.647034 2.166236 3.913476 3.434491 5.602877 4.993240 2.111263 3.864801 2.541319 3.560613 5.752304 5.604450 4.478667 4.640199 5.671644 5.476158 0.000000 2.696474 4.134905 4.281196 4.553969 4.267560 3.028429 2.722585 4.824435 5.334010 5.157387 3.103598 2.178170 3.429385 1.096153 3.486718 5.120281 4.386038 3.910367 2.173632 3.439707 4.123061 5.178060 4.713194 2.879333 4.650431 5.920517 5.332052 6.396267 6.171717 5.057611 3.664038 2.314498 4.342607 0.000000 4.737094 6.977139 2.122075 4.383627 5.779905 4.021837 5.102288 5.863540 4.133982 5.169900 2.674684 6.257150 7.548505 6.282728 5.905858 1.104654 3.396422 8.647730 7.566434 8.663630 5.972345 4.401792 6.803973 4.663277 6.452926 6.508752 3.155037 4.721224 6.073433 4.984277 2.305028 3.189663 7.842741 5.482099 0.000000 5.045026 7.374900 2.180693 5.102250 6.445234 4.276565 5.391603 6.503283 5.313873 6.225384 2.790916 6.174996 7.527917 5.809101 6.256562 1.120600 2.792260 8.402060 6.902712 8.136694 6.262490 5.071383 7.433730 4.572679 6.832288 7.331338 4.508703 6.049564 7.247017 6.049054 2.940786 2.710750 8.049090 4.870323 1.799405 0.000000 5.964009 8.276722 2.122486 4.919842 6.737148 4.613128 6.003261 6.452321 5.092598 6.354272 3.403262 6.956180 8.188431 6.854183 7.262183 1.105006 2.666598 9.163769 7.993449 9.084745 7.472635 4.555292 7.813051 4.894540 6.842427 7.088404 4.310805 5.536017 7.246470 6.396504 3.577409 3.827447 8.541977 6.076568 1.788201 1.799110 0.000000 6.078457 8.289092 2.118371 4.414674 6.396009 4.046676 5.598878 5.729729 5.279802 6.519004 3.421367 6.173725 7.206810 6.024261 7.473465 2.639103 1.104756 7.983482 6.936185 7.869305 8.048224 3.792103 7.434019 3.777567 5.751631 6.428478 4.942030 5.737294 7.418742 6.859768 4.210123 3.750877 7.620573 5.474159 3.637796 3.072856 2.382067 0.000000 5.154640 7.339759 2.175253 4.497666 5.980303 3.523909 4.824263 5.627806 5.464425 6.357461 2.790754 5.104019 6.241800 4.625249 6.487455 2.808205 1.120975 6.864704 5.437620 6.520290 6.988083 4.257340 6.919375 3.114959 5.524552 6.546730 5.145964 6.205416 7.380615 6.544541 3.743311 2.578406 6.868324 3.963424 3.823906 2.696519 3.143025 1.800928 0.000000 5.030353 7.037151 2.132113 3.252788 5.037801 2.750025 4.234828 4.296603 4.490656 5.500381 2.757060 4.622368 5.526161 4.607957 6.398435 3.400308 1.103389 6.280962 5.493102 6.273153 7.229601 2.770083 5.999886 2.169125 4.128544 5.098635 4.476487 5.068564 6.398807 5.972111 3.775589 3.103211 5.936695 4.300102 4.229743 3.827845 3.644640 1.782094 1.798747 0.000000 5.714754 5.077120 8.030993 6.318560 5.023161 5.734147 4.766490 5.237351 7.293449 6.561560 6.969732 3.446890 2.174437 3.910123 5.730292 9.325180 7.896045 1.095930 3.435271 2.177868 7.015201 6.945575 4.540159 5.294915 4.474272 5.836731 8.004664 7.985779 6.956147 6.959166 7.510392 6.803708 2.485084 5.006247 9.632091 9.445769 10.131975 8.873313 7.839823 7.131059 0.000000 4.928429 5.543339 6.457465 6.573749 6.063507 5.170807 4.718797 6.479906 7.569586 7.262246 5.483287 3.453589 3.916052 2.174814 5.298887 7.330909 6.132690 3.435470 1.096156 2.180787 5.902187 7.096261 6.202411 4.640768 5.945280 7.526116 7.722242 8.574696 8.160574 7.253826 6.149978 4.666922 5.009593 2.499223 7.845013 6.952891 8.177678 7.132695 5.492911 5.856938 4.344991 0.000000 6.097168 5.936507 8.061625 7.278961 6.359252 6.225035 5.483752 6.648827 8.360892 7.822660 7.052399 3.948403 3.445866 3.442949 6.214156 9.185117 7.702120 2.181780 2.183615 1.095793 7.154000 7.825734 6.149631 5.614967 5.885483 7.503255 8.815864 9.230618 8.484084 8.018412 7.716866 6.513630 4.338110 4.346028 9.653826 9.018895 10.000087 8.684904 7.293140 7.114037 2.514047 2.516936 0.000000 2.784067 3.066594 6.203542 6.253552 5.144319 5.122216 4.165407 6.471768 6.082890 5.308325 4.823663 4.378843 5.387880 4.150189 2.152085 6.457947 7.036710 6.074298 5.003746 5.914958 1.105411 7.189695 5.259360 5.712846 6.815417 7.333137 5.828197 7.125899 6.117311 4.505679 4.410999 4.306101 5.906784 3.715940 6.186871 6.160244 7.561358 8.041645 6.787255 7.249002 6.983948 5.261432 6.736663 0.000000 2.540794 3.261478 5.604389 5.597257 4.701134 4.777268 4.038514 6.019683 5.033174 4.344012 4.331345 4.840257 5.923953 4.969283 2.169457 5.707524 6.733450 6.916955 6.114571 7.007314 1.102320 6.524022 4.991319 5.638172 6.626488 6.744371 4.617960 5.985549 5.104069 3.361296 3.564570 4.176126 6.211550 4.465362 5.171879 5.618574 6.776871 7.639022 6.723225 7.031869 7.813646 6.515950 7.955309 1.781383 0.000000 3.316618 2.633910 7.119784 6.585678 5.098747 5.805484 4.637773 6.603641 6.081372 4.992918 5.726672 5.086147 5.842890 5.301660 2.152036 7.403623 8.135299 6.673651 6.200416 6.840065 1.100002 7.619485 4.992269 6.567831 7.119027 7.259976 5.925877 6.989899 5.533283 4.054585 5.103013 5.511293 6.062625 5.094124 6.924402 7.308146 8.486892 9.117100 8.083357 8.271480 7.423993 6.655981 7.689963 1.793104 1.809002 0.000000 C18H25NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,16,17,20,18,19,13,14,9,10,8,11,15,4,12,5,6,7,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,15.3,20.1/rA:46OO1NCCCCCCCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s5s6;s4s5;s4;s5s9;s3s6;s7;s12;s12;s1s2;s3;s3;s13;s14;s18s19;s15;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3861667 0.2511616 0.2232020 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= 15576 NPrTT= 78331 LenC2= 14306 LenP2D= 45647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.460212357627 -904.466721277703 -0.006508920076 -904.707586279793 -0.240865002089 -903.846187258171 0.861399021622 -904.808669880607 -0.962482622436 -904.885525805423 -0.076855924816 -904.888379543000 -0.002853737577 -904.888543184720 -0.000163641721 -904.888575513315 -0.000032328594 -904.888470664277 0.000104849038 -904.888470897265 -0.000000232988 -904.888470723539 0.000000173726 -904.888472555216 -0.000001831676 -904.888472751547 -0.000000196332 -904.888472755855 -0.000000004307 -904.888472756133 -0.000000000279 -904.888472756118 0.000000000015 -904.888472756133 -0.000000000015 -904.888472756 18 9.002444583343e+02 -5.716329880635e+03 2.106300964370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542444. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.76D+02 5.91D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.07D+02 2.12D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.62D-01 4.29D-02. 138 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.29D-05 7.16D-04. 72 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.65D-09 8.39D-06. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 9.97D-13 7.48D-08. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.16D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.949 -15.510 188.023 -10.035 -9.160 183.270 362.261 -24.404 316.600 -39.572 -34.044 330.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5634.400S 2017-11-23T02:13:47.000+01:00 -18.79482 -18.75219 -13.98618 -10.02353 -9.96840 -9.91296 -9.91151 -9.90769 -9.90698 -9.90451 -9.90399 -9.90386 -9.90329 -9.90169 -9.90128 -9.90060 -9.89836 -9.89232 -9.88697 -9.88490 -9.88104 -0.99603 -0.92243 -0.83241 -0.79412 -0.77115 -0.70635 -0.68005 -0.67647 -0.67057 -0.64186 -0.63392 -0.62990 -0.60470 -0.55667 -0.54631 -0.53685 -0.52397 -0.50504 -0.48860 -0.46906 -0.45216 -0.43690 -0.43118 -0.42612 -0.41307 -0.41220 -0.40372 -0.40212 -0.39574 -0.38987 -0.38369 -0.37091 -0.36766 -0.36433 -0.35590 -0.34816 -0.34387 -0.33881 -0.32955 -0.32223 -0.32043 -0.31063 -0.31011 -0.30364 -0.30309 -0.29701 -0.29466 -0.28908 -0.28441 -0.26707 -0.26194 -0.25936 -0.24274 -0.22495 -0.22162 -0.21019 -0.15761 -0.04327 -0.03802 -0.03420 0.05013 0.06773 0.08121 0.08531 0.08903 0.09970 0.10796 0.10932 0.11101 0.11539 0.12083 0.12561 0.12599 0.13152 0.13375 0.13921 0.14167 0.14309 0.14811 0.15115 0.15811 0.15982 0.16690 0.17111 0.17627 0.17974 0.18179 0.18474 0.19070 0.19737 0.20287 0.20627 0.20765 0.21191 0.21470 0.22476 0.22599 0.23264 0.23866 0.23975 0.24831 0.25373 0.25548 0.26231 0.27200 0.27652 0.28120 0.28381 0.29219 0.29907 0.30421 0.30722 0.31272 0.31942 0.32190 0.32773 0.33831 0.34179 0.34963 0.36100 0.36683 0.36875 0.37206 0.37253 0.38295 0.38543 0.40037 0.40391 0.41070 0.41294 0.41561 0.42526 0.43331 0.43949 0.44088 0.44817 0.45919 0.46975 0.47304 0.47940 0.48600 0.49075 0.49923 0.50745 0.51298 0.53164 0.53963 0.55415 0.56600 0.57693 0.58570 0.59269 0.60688 0.61300 0.63316 0.64606 0.65930 0.66636 0.67435 0.67799 0.70369 0.72853 0.73703 0.74574 0.78955 0.79219 0.80978 0.84806 0.85816 0.87010 0.88371 0.90028 0.91825 0.92801 0.93553 0.94092 0.95535 0.97243 0.98083 0.99785 1.00031 1.01524 1.02665 1.03933 1.05162 1.05938 1.07216 1.07705 1.08654 1.09541 1.10090 1.10604 1.12692 1.13131 1.14305 1.14709 1.15478 1.17391 1.17788 1.21208 1.21822 1.23254 1.25700 1.26775 1.27817 1.28890 1.29825 1.32528 1.34747 1.39756 1.43220 1.47838 1.49080 1.52670 1.53913 1.58443 1.70347 1.82716 22.34272 22.39906 22.50958 22.54629 22.56314 22.57393 22.60047 22.60923 22.61729 22.64566 22.65008 22.67229 22.68646 22.69914 22.70660 22.72296 22.74890 22.79469 31.54477 41.54472 41.58051 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 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 H H -0.307704 -0.232672 -0.071069 -0.126668 -0.272969 -0.175831 0.238173 -0.547961 -0.481590 -0.469528 -0.459321 0.390246 -0.390344 -0.371791 0.290762 -0.616508 -0.631946 -0.247774 -0.241317 -0.242627 -0.766907 0.245214 0.285999 0.256729 0.244761 0.227387 0.221569 0.217064 0.224107 0.217408 0.238121 0.191478 0.242164 0.239307 0.224853 0.186550 0.220681 0.218356 0.188576 0.234611 0.224355 0.222526 0.227553 0.248233 0.242650 0.245095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.307704 -0.232672 -0.071069 0.118545 0.013030 0.080898 0.238173 -0.075813 -0.042956 -0.028014 -0.029722 0.390246 -0.148180 -0.132484 0.290762 0.015576 0.009598 -0.023419 -0.018791 -0.015074 -0.030929 0.00000 -6.19519534e-01 -5.29909613e-01 3.82334808e-01 2.17949438e+02 -1.55096857e+01 1.88022557e+02 -1.00347267e+01 -9.16014148e+00 1.83269848e+02 -15.5751 -3.8362 0.0002 0.0004 0.0007 4.9519 23.0834 43.4920 48.2144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7700 43.3036 48.1675 59.1057 64.9017 76.8655 82.6172 85.7322 122.4010 134.5213 166.0035 204.5137 234.0733 241.1001 247.3214 265.7947 280.8995 287.1789 305.8275 334.2373 348.3759 373.2769 398.5269 419.6371 450.0994 481.3382 507.3101 521.4644 561.6317 568.4119 601.7651 615.8219 660.4192 688.9792 703.1875 739.5197 764.4614 780.4047 796.0305 808.7937 830.0761 850.5910 875.5038 885.8958 894.6022 916.4586 922.3902 925.7257 952.3707 968.8849 976.1589 978.1974 990.6130 992.7966 994.2629 1005.6820 1027.4177 1033.2234 1035.0194 1038.0436 1041.3408 1049.3200 1077.6024 1086.9866 1088.8175 1115.5921 1130.1047 1135.8704 1152.6780 1167.4126 1172.7727 1180.7140 1190.3035 1194.0208 1204.9735 1211.4784 1230.0509 1256.6926 1264.3818 1266.4614 1271.8381 1290.3836 1303.7235 1309.0162 1322.6610 1333.2754 1343.0002 1368.8694 1377.4629 1378.2070 1419.3935 1433.7556 1442.0676 1452.1541 1454.5932 1456.8532 1463.2217 1468.0105 1472.6240 1478.8143 1479.6246 1483.3561 1486.2307 1495.0210 1589.3359 1612.3969 1645.7300 2836.0889 2841.9253 2859.9351 3001.6924 3002.7809 3005.5325 3009.3875 3015.8291 3022.1016 3025.7156 3052.7971 3064.7119 3074.8915 3075.4568 3079.6780 3081.5710 3088.5427 3094.2514 3106.6568 3119.8053 3128.4609 3138.0312 3141.1131 3154.3584 3166.5265 3.6379 3.1013 3.0983 1.7493 2.2052 3.1763 3.1151 3.6530 3.3285 3.2091 3.6729 3.8198 1.2661 3.9256 1.1781 3.9777 2.2493 3.7777 3.1710 3.5008 2.9791 1.9571 2.8226 2.3880 2.0453 3.0587 3.4045 3.4874 3.2017 3.3060 5.3382 6.3866 4.2210 5.4582 1.6562 3.5006 2.3186 3.9414 1.4426 4.3254 2.4629 1.2654 3.6642 3.9340 2.5149 1.7532 2.1574 2.4743 2.0612 1.7341 1.4047 2.1609 5.1306 1.8329 1.3421 2.3487 2.0797 2.1430 1.6291 1.6771 2.1849 1.9739 1.5548 1.5428 1.2910 2.1807 1.3227 1.1969 1.9450 1.7014 1.0865 2.0405 1.5796 1.4361 3.3344 1.9050 1.3175 2.3334 1.3772 1.7790 1.6644 1.5145 1.4505 1.5927 1.3897 1.3908 1.3936 1.3672 4.1626 1.4087 1.1444 2.2362 1.1490 1.0625 1.0519 1.0767 1.0697 1.0785 1.0637 1.0685 1.0655 2.2046 1.0553 1.0929 6.0079 6.0068 9.7693 1.0694 1.0574 1.0588 1.0820 1.0375 1.0630 1.0601 1.0721 1.0643 1.0715 1.0879 1.0993 1.1020 1.1038 1.0898 1.1004 1.1020 1.0956 1.0901 1.0848 1.0877 1.1016 1.0935 1.0956 1.0996 0.0010 0.0034 0.0042 0.0036 0.0055 0.0111 0.0125 0.0158 0.0294 0.0342 0.0596 0.0941 0.0409 0.1344 0.0425 0.1656 0.1046 0.1836 0.1747 0.2304 0.2130 0.1607 0.2641 0.2478 0.2441 0.4175 0.5162 0.5587 0.5950 0.6293 1.1389 1.4270 1.0847 1.5265 0.4825 1.1280 0.7984 1.4143 0.5386 1.6671 0.9998 0.5394 1.6548 1.8191 1.1859 0.8676 1.0815 1.2493 1.1015 0.9591 0.7886 1.2182 2.9664 1.0644 0.7817 1.3996 1.2934 1.3479 1.0283 1.0648 1.3960 1.2805 1.0638 1.0740 0.9017 1.5990 0.9953 0.9098 1.5226 1.3662 0.8804 1.6760 1.3186 1.2063 2.8525 1.6473 1.1744 2.1712 1.2972 1.6812 1.5863 1.4858 1.4525 1.6080 1.4324 1.4566 1.4810 1.5094 4.6535 1.5765 1.3585 2.7084 1.4078 1.3200 1.3113 1.3464 1.3494 1.3693 1.3591 1.3767 1.3744 2.8581 1.3734 1.4392 8.9414 9.2011 15.5894 5.0678 5.0317 5.1022 5.7441 5.5117 5.6576 5.6564 5.7451 5.7269 5.7796 5.9734 6.0832 6.1388 6.1510 6.0900 6.1569 6.1934 6.1802 6.1989 6.2208 6.2720 6.3914 6.3568 6.4229 6.4961 0.0592 0.2183 0.1154 2.0171 0.6621 1.0554 2.9431 0.0172 1.4538 1.5031 2.2770 1.3783 1.0662 0.3324 0.5341 1.1732 4.0608 1.4356 0.1582 4.0281 6.1603 1.6125 0.1033 0.6704 0.1722 2.1662 1.2494 13.6680 10.3462 3.4073 9.3898 1.0903 4.7625 5.6520 57.4846 7.0879 34.5835 3.8599 2.4588 10.0220 9.5362 0.5570 7.0063 46.6857 5.1426 4.5584 24.4403 0.3255 22.4106 15.5363 3.3162 35.4144 0.7529 45.3196 1.7713 15.9770 14.7074 37.0209 19.2283 8.2788 3.2255 6.5359 3.2268 11.9404 3.8668 4.6266 10.2695 4.2043 2.2411 29.4007 2.1750 37.2026 6.8090 46.7904 207.6668 16.5169 8.4541 11.2634 1.4525 8.1615 3.8565 1.7769 11.9347 2.7566 0.8939 9.0155 5.7175 6.1756 8.3596 46.2447 3.1646 8.2583 2.3805 16.7602 15.6371 9.6744 14.5299 12.6760 3.1222 11.6674 24.4975 15.0262 20.5269 10.7989 1.9816 3.9335 153.9031 70.4829 68.4566 225.0489 17.7129 3.7719 26.3673 36.8932 41.4950 66.9073 42.8524 20.1220 7.3819 13.6942 50.8850 49.7335 56.4984 55.3740 9.3897 11.6223 2.2298 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