Gaussian 09 GINC-KIMIK2025 CBGUSER 000179045 EM64L-G09RevD.01 8-Oct-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 218.1885999999999 1 1 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21342.inp" -scrdir="/scratch/" chk=000179045.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 000179045 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 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 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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 5 8 9 3 4 10 11 19 20 6 21 22 7 23 24 7 12 25 26 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 15 16 42 17 43 18 44 18 45 46 1.5276 1.5332 1.5447 1.5164 1.5654 1.5459 1.5301 1.5457 1.1175 1.1169 1.5368 1.1135 1.1088 1.5268 1.1141 1.1245 1.5439 1.5321 1.1203 1.1141 1.1065 1.505 1.1171 1.1182 1.1086 1.1037 1.1064 1.1026 1.0961 1.0979 1.0957 1.0961 1.0997 1.0986 1.0974 1.0961 1.4036 1.4032 1.3975 1.0894 1.3976 1.0892 1.3988 1.0925 1.3989 1.0923 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 8 3 3 3 4 4 10 1 1 1 2 2 19 2 2 2 6 6 21 1 1 1 7 7 23 4 4 4 7 7 12 5 5 5 6 6 26 1 1 1 13 13 28 1 1 1 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 6 6 6 39 39 40 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 9 8 9 9 4 10 11 10 11 11 2 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 12 25 12 25 25 6 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 15 15 16 42 42 17 43 43 18 44 44 18 45 45 17 46 46 113.6428 109.1259 109.5755 107.6404 107.94 108.8022 110.3343 113.697 104.8446 111.9894 107.3978 108.1093 119.6808 107.2541 108.2151 108.8943 106.655 105.2625 117.203 108.1203 109.4567 107.7035 109.4691 104.0614 113.8661 108.6284 108.3226 110.469 109.2803 105.9528 112.526 109.6365 108.666 109.5132 108.5842 107.7929 112.177 108.3741 112.5065 108.7999 110.2436 104.3679 113.7518 108.6057 108.3216 110.0266 110.4276 105.3443 111.4084 111.8355 111.6269 107.1837 106.6308 107.8857 110.4454 112.3551 113.3945 105.7789 105.5566 108.8196 112.963 112.5868 111.1481 107.6301 106.1539 105.8984 111.5609 111.9212 112.6978 106.272 106.7754 107.2293 119.8714 120.2562 119.8047 119.9619 120.7323 119.2939 119.9544 120.7856 119.2492 120.1739 119.9171 119.9062 120.1887 119.919 119.8895 119.9059 120.0445 120.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 1 1 28 28 29 29 8 8 15 15 8 8 14 14 13 13 42 42 13 13 43 43 14 14 44 44 15 15 45 45 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 19 20 2 19 20 2 19 20 7 23 24 7 23 24 7 23 24 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 19 20 1 19 20 1 19 20 6 21 22 6 21 22 6 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 12 25 7 12 25 7 12 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 39 40 41 39 40 41 39 40 41 14 15 14 15 14 15 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 46 -34.1397 -158.7024 88.1941 -154.2689 81.1684 -31.9351 86.6939 -37.8688 -150.9724 -46.0415 -169.5925 75.7521 74.9242 -48.6267 -163.2822 -167.789 68.66 -45.9954 -58.4451 178.6723 64.7438 177.7971 54.9145 -59.014 61.0722 -61.8105 -175.739 59.6741 179.6049 -59.4128 -176.0959 -56.1651 64.8172 -59.5627 60.3681 -178.6496 83.6962 -152.5297 -39.4003 -43.0838 80.6903 -166.1803 -160.9562 -37.1821 75.9474 -71.3111 166.8217 54.0707 56.4148 -65.4524 -178.2034 174.9577 53.0906 -59.6604 -173.0319 -55.1854 68.7298 61.0589 178.9054 -57.1794 -57.0615 60.785 -175.2998 -58.0534 64.1226 -177.2552 59.3194 -178.5046 -59.8824 -179.6626 -57.4866 61.1356 57.1662 179.3018 -63.1177 179.2492 -58.6152 58.9652 -68.2094 53.9262 171.5066 93.7187 -146.1423 -31.266 -143.7349 -23.5959 91.2804 -27.5433 92.5956 -152.5281 -74.0797 166.0292 52.142 163.715 43.8239 -70.0633 46.2514 -73.6397 172.4731 56.7233 175.6556 -63.3867 -179.36 -60.4277 60.5301 -61.4013 57.5309 178.4887 -92.4618 90.537 29.6388 -147.3624 145.507 -31.4941 -178.1181 0.6187 -1.1033 177.6335 178.1168 -0.6775 1.1136 -177.6807 0.3433 179.7359 -178.4116 0.981 -0.3643 -179.7553 178.4486 -0.9424 0.4087 179.7621 -178.984 0.3694 -0.3983 -179.7517 178.9929 -0.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13530 NPrTT= 66892 LenC2= 12523 LenP2D= 40451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.69D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00235 0.00318 0.00341 0.00365 0.00415 0.00467 0.00559 0.00820 0.00919 0.01606 0.02020 0.02075 0.02081 0.02098 0.02102 0.02108 0.02111 0.02113 0.02115 0.02331 0.03159 0.03241 0.03944 0.04177 0.04255 0.04441 0.04546 0.04598 0.04714 0.04873 0.05051 0.05113 0.05281 0.05385 0.05446 0.05495 0.05545 0.05571 0.05713 0.05730 0.05774 0.05826 0.06001 0.06294 0.07679 0.08012 0.08512 0.08776 0.08903 0.09049 0.09302 0.09371 0.09668 0.12713 0.13135 0.14004 0.14187 0.14934 0.15154 0.15728 0.15919 0.15958 0.15995 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16036 0.16070 0.16127 0.16250 0.16617 0.17895 0.20916 0.21986 0.21999 0.23052 0.23352 0.24639 0.25461 0.26155 0.27239 0.27759 0.27894 0.28400 0.29084 0.29225 0.29357 0.29711 0.29996 0.30543 0.31498 0.31519 0.31740 0.31830 0.31889 0.32082 0.32151 0.32239 0.32264 0.32737 0.32784 0.33136 0.33289 0.33388 0.33704 0.33753 0.33831 0.33971 0.34047 0.34088 0.34137 0.34140 0.34406 0.34494 0.34531 0.34542 0.34881 0.34921 0.35488 0.41665 0.41729 0.45330 0.45630 0.45902 0.46727 RFO step: Lambda=-1.48987076D-07. 1 2 0.00059890 0.00000024 0.00000028 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.93651 2.92945 2.99478 2.88010 2.94907 2.95053 2.93236 2.95426 2.08487 2.08512 2.92449 2.09306 2.10047 2.90705 2.08738 2.08332 2.93009 2.92483 2.09920 2.09254 2.09633 2.85842 2.08636 2.08346 2.07692 2.08208 2.07338 2.08745 2.08987 2.08721 2.09056 2.08882 2.08604 2.08699 2.08816 2.09137 2.68655 2.68449 2.66768 2.07366 2.66719 2.07351 2.67261 2.06849 2.67279 2.06859 2.06874 2.00243 1.89095 1.92339 1.86434 1.88442 1.89511 1.94387 2.02094 1.79802 1.94790 1.86410 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1.88110 1.93838 1.94452 1.93981 1.87858 1.87703 1.88262 2.10135 2.10657 2.07338 2.10521 2.09598 2.08157 2.10528 2.09706 2.08052 2.09479 2.09283 2.09542 2.09536 2.09276 2.09495 2.09187 2.09567 2.09545 -0.66950 -2.85088 1.46424 -2.75070 1.35110 -0.61696 1.46175 -0.71963 -2.68769 -0.65821 -2.80902 1.48796 1.43771 -0.71310 -2.69931 -2.81033 1.32205 -0.66416 -0.93689 -3.07414 1.21797 -3.10298 1.04295 -0.94812 1.15183 -0.98542 -2.97649 1.07521 -3.11483 -1.02283 -3.00855 -0.91540 1.17660 -0.99317 1.09998 -3.09121 1.40428 -2.74707 -0.71530 -0.84561 1.28622 -2.96519 -2.88655 -0.75471 1.27706 -1.17708 2.96616 0.98111 1.11110 -1.02885 -3.01390 -3.12786 1.01537 -0.96968 -3.00927 -0.95454 1.20426 1.02601 3.08073 -1.04365 -1.01176 1.04296 -3.08142 -0.95857 1.16126 -3.03788 1.09079 -3.07257 -0.98853 -3.10055 -0.98071 1.10333 0.99421 -3.13962 -1.09132 3.13009 -1.00374 1.04455 -1.16303 0.98633 3.03462 1.51504 -2.68713 -0.69488 -2.67560 -0.59458 1.39767 -0.60140 1.47961 -2.81132 -1.28859 2.93543 0.93360 2.84905 0.78988 -1.21195 0.81137 -1.24780 3.03356 0.97513 3.06920 -1.11384 -3.12484 -1.03077 1.06938 -1.08805 1.00601 3.10616 -1.55930 1.64896 0.51301 -2.56192 2.63380 -0.44113 -3.10746 0.00250 -0.03127 3.07869 3.10511 -0.00898 0.02913 -3.08496 0.01098 3.13423 -3.09924 0.02402 -0.00670 -3.13239 3.10764 -0.01804 0.01197 3.13226 -3.11126 0.00903 -0.01410 -3.13440 3.11156 -0.00873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.003025 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.320544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 5 8 9 3 4 10 11 19 20 6 21 22 7 23 24 7 12 25 26 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 15 16 42 17 43 18 44 18 45 46 1.5539 1.5502 1.5848 1.5241 1.5606 1.5614 1.5517 1.5633 1.1033 1.1034 1.5476 1.1076 1.1115 1.5383 1.1046 1.1024 1.5505 1.5478 1.1108 1.1073 1.1093 1.5126 1.1041 1.1025 1.0991 1.1018 1.0972 1.1046 1.1059 1.1045 1.1063 1.1054 1.1039 1.1044 1.105 1.1067 1.4217 1.4206 1.4117 1.0973 1.4114 1.0973 1.4143 1.0946 1.4144 1.0947 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 8 3 3 3 4 4 10 1 1 1 2 2 19 2 2 2 6 6 21 1 1 1 7 7 23 4 4 4 7 7 12 5 5 5 6 6 26 1 1 1 13 13 28 1 1 1 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 6 6 6 39 39 40 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 9 8 9 9 4 10 11 10 11 11 2 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 12 25 12 25 25 6 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 15 15 16 42 42 17 43 43 18 44 44 18 45 45 17 46 46 114.7308 108.3433 110.2024 106.819 107.969 108.5819 111.3753 115.7914 103.0191 111.6065 106.8049 107.4081 121.7631 104.0599 105.5104 110.1852 107.2493 107.2477 118.8563 107.377 108.0586 107.8517 108.1609 105.8174 116.5493 104.7655 106.5668 111.1033 109.8261 107.5426 113.263 109.5511 108.9106 109.94 107.4576 107.5361 114.678 105.9446 111.7645 108.1748 110.4069 105.2712 116.0557 104.1807 104.6577 111.0887 111.6049 108.6988 109.1446 108.8816 109.2308 109.8683 109.9256 109.7677 108.8257 111.7395 113.9323 106.8292 106.4379 108.7073 111.8739 111.5704 109.759 108.2677 107.4158 107.7801 111.0546 111.414 111.1476 107.6345 107.5471 107.8654 120.3964 120.6996 118.7949 120.6197 120.0917 119.2639 120.6245 120.154 119.2028 120.0233 119.9093 120.0591 120.0552 119.9066 120.0318 119.8547 120.0743 120.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 2 2 2 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 1 1 28 28 29 29 8 8 15 15 8 8 14 14 13 13 42 42 13 13 43 43 14 14 44 44 15 15 45 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 19 20 2 19 20 2 19 20 7 23 24 7 23 24 7 23 24 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 19 20 1 19 20 1 19 20 6 21 22 6 21 22 6 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 12 25 7 12 25 7 12 25 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 39 40 41 39 40 41 39 40 41 14 15 14 15 14 15 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 -38.3771 -163.3667 83.8832 -157.6084 77.4021 -35.3481 83.7237 -41.2659 -154.016 -37.6869 -160.9121 85.2836 82.3927 -40.8325 -154.6368 -160.9914 75.7834 -38.0209 -53.6812 -176.1372 69.7909 -177.7833 59.7607 -54.3112 66.0083 -56.4477 -170.5196 61.5524 -178.5171 -58.6576 -172.4336 -52.5032 67.3563 -56.9693 62.9611 -177.1794 80.447 -157.4094 -40.9905 -48.4791 73.6646 -169.9165 -165.4009 -43.2573 73.1616 -67.4096 169.9616 56.2308 63.7048 -58.924 -172.6548 -179.1816 58.1895 -55.5413 -172.4123 -54.6859 69.0069 58.7746 176.5009 -59.8063 -57.9735 59.7528 -176.5544 -54.9292 66.5322 -174.0672 62.4973 -176.0412 -56.6407 -177.6474 -56.1859 63.2147 56.9516 -179.9146 -62.5505 179.3439 -57.5223 59.8418 -66.6384 56.4954 173.8595 86.8131 -153.9595 -39.8163 -153.3045 -34.0771 80.0662 -34.4503 84.7771 -161.0796 -73.8574 168.1705 53.4672 163.2235 45.2515 -69.4518 46.4741 -71.4979 173.7988 55.8932 175.8707 -63.7961 -179.0296 -59.0522 61.2811 -62.3294 57.648 177.9813 -89.3506 94.4931 29.3887 -146.7676 150.8751 -25.2812 -178.0333 0.1469 -1.8045 176.3756 177.8999 -0.5161 1.6829 -176.733 0.6299 179.583 -177.5651 1.388 -0.3874 -179.4683 178.0435 -1.0374 0.6957 179.4649 -178.2558 0.5135 -0.8168 -179.5862 178.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674306 0.000000 1.527562 1.565368 0.000000 3.407882 1.545881 2.553805 0.000000 1.533175 3.028584 2.561743 3.201805 0.000000 3.423743 2.631308 3.245694 1.536844 2.548363 0.000000 2.564364 3.136083 2.971913 2.561907 1.526800 1.543864 0.000000 1.544686 3.929982 2.503144 4.432201 2.484362 4.362223 3.147467 0.000000 1.516436 3.401069 2.487021 4.492124 2.466268 4.560098 3.850001 2.489090 0.000000 3.103648 1.530129 2.591706 2.549984 3.165874 3.113827 3.685237 4.613432 3.248405 0.000000 3.889582 1.545720 2.465651 2.491573 4.527017 3.925306 4.563850 4.954370 4.433744 2.490155 0.000000 4.807876 3.943250 4.577446 2.508363 3.864117 1.532131 2.512199 5.495516 6.040380 4.518822 4.984890 0.000000 2.554206 4.552902 2.988239 5.309575 3.859501 5.574612 4.528146 1.505042 3.002159 5.325253 5.185365 6.717783 0.000000 3.408220 5.566187 4.050625 6.495810 4.686593 6.711831 5.622023 2.517828 3.242231 6.079043 6.161693 7.939193 1.403589 0.000000 3.396001 4.680420 3.206592 5.348093 4.710758 5.889433 5.046710 2.522329 4.057517 5.742364 4.960277 6.887978 1.403156 2.428317 0.000000 4.645893 6.493905 5.007040 7.507916 6.014644 7.899905 6.893821 3.802221 4.394379 7.062363 6.818467 9.111879 2.425385 1.397539 2.799092 0.000000 4.636833 5.754765 4.354326 6.542981 6.033364 7.216108 6.434508 3.805111 5.024367 6.775355 5.758745 8.214699 2.424965 2.798744 1.397595 2.421738 0.000000 5.151061 6.575426 5.133183 7.529014 6.588486 8.120251 7.241995 4.306204 5.164477 7.371638 6.639292 9.234769 2.801641 2.423861 2.424103 1.398847 1.398863 0.000000 2.143570 2.198202 1.117494 3.465829 3.467649 4.323022 4.067859 2.895589 2.525096 3.010721 2.496114 5.654210 2.826219 3.674707 2.913988 4.399614 3.788955 4.447252 0.000000 2.155815 2.167956 1.116900 2.591982 3.035132 3.322960 2.973112 2.511018 3.391903 3.503144 2.793961 4.385502 2.914281 4.205026 2.757331 5.083907 3.974014 4.991252 1.775776 0.000000 4.428980 2.168028 3.497738 1.113499 4.155907 2.154655 3.502822 5.529813 5.365483 2.821746 2.638896 2.706818 6.358673 7.519402 6.330214 8.485039 7.454450 8.456688 4.267638 3.585197 0.000000 3.738994 2.181967 2.737528 1.108770 3.735854 2.174200 2.873842 4.428752 4.998860 3.501714 2.713430 2.694660 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5.627565 6.734261 6.912374 7.390887 3.809903 3.683709 4.142552 4.146518 1.780340 0.000000 3.733677 2.954835 3.726048 2.177903 2.723547 1.110847 2.161385 4.979523 4.505678 2.940006 4.333001 2.160001 6.208160 7.203087 6.711237 8.434151 8.018470 8.794299 4.712668 4.079782 2.480368 3.083433 3.600154 2.350592 0.000000 3.483996 4.262577 4.102656 3.513136 2.128045 2.168277 1.107326 3.964289 4.613642 4.778480 5.678280 2.634992 5.414974 6.482032 5.993152 7.805319 7.403801 8.207264 5.153477 4.038563 4.311714 3.779913 2.323076 2.630746 2.547837 0.000000 2.787981 3.435100 2.977921 2.799577 2.205142 2.198701 1.109329 3.004924 4.252183 4.462762 4.599935 2.865852 4.227882 5.499624 4.500433 6.687083 5.892012 6.854059 4.008348 2.542590 3.812740 2.639333 2.695789 3.091529 3.090331 1.761780 0.000000 2.141888 4.811424 3.459402 5.313820 2.656178 5.002958 3.660749 1.104053 2.646364 5.365937 5.902923 6.172728 2.169952 2.697449 3.406162 4.080515 4.579587 4.850806 3.749426 3.558388 6.388067 5.412529 2.178474 3.479996 5.348177 4.070518 3.537878 0.000000 2.147390 4.093015 2.786026 4.272623 2.615271 4.124699 2.860329 1.102518 3.432803 5.103920 5.041106 5.089342 2.175229 3.421839 2.695956 4.596681 4.084092 4.862463 3.339158 2.352732 5.379331 4.064597 2.633690 3.678200 4.805206 3.455665 2.253898 1.793030 0.000000 2.151616 3.842502 2.761198 5.096202 3.445353 5.386590 4.740842 2.709987 1.099060 3.874336 4.593093 6.888622 2.736504 2.658472 3.821539 3.679286 4.592006 4.531349 2.316344 3.567278 5.931975 5.491746 3.712815 3.572616 5.435640 5.539694 4.924644 2.946344 3.731420 0.000000 2.150257 4.390909 3.477982 5.279282 2.637045 5.040692 4.162449 2.758761 1.101789 4.212760 5.574832 6.486289 3.517504 3.527888 4.825570 4.812508 5.831860 5.826585 3.577221 4.231093 6.149881 5.815108 2.505941 2.627100 4.910140 4.660718 4.597853 2.413211 3.679215 1.801379 0.000000 2.151326 3.133862 2.737675 4.279835 2.767395 4.390115 4.070017 3.486057 1.097185 2.584999 4.228150 5.932847 4.112290 4.356781 5.108622 5.462192 6.080156 6.229820 2.779539 3.778558 4.953499 4.997171 3.292376 2.353767 4.126959 4.813013 4.626731 3.667533 4.268427 1.798240 1.798735 0.000000 4.310433 2.175855 3.559997 2.791546 4.379420 3.552399 4.539073 5.821869 4.444986 1.104630 2.703535 4.692745 6.468819 7.203888 6.819857 8.120791 7.783405 8.380987 3.925438 4.329727 2.532048 3.759891 5.422185 3.811115 3.157046 5.372184 5.140060 6.430983 6.052325 4.945732 5.278160 3.621650 0.000000 3.454575 2.214084 2.886581 3.545724 4.013963 4.268274 4.703563 4.923512 3.128522 1.105911 2.763519 5.691350 5.344224 5.822744 5.862302 6.671820 6.707976 7.071927 2.852248 3.910166 3.774781 4.364899 4.928289 3.512281 3.979089 5.620401 5.220847 5.476205 5.444816 3.410576 4.046383 2.271010 1.774997 0.000000 3.117263 2.240165 3.025406 2.877775 2.924854 2.970817 3.478522 4.696938 3.125349 1.104505 3.512758 4.386392 5.592595 6.249985 6.260244 7.360315 7.370129 7.859796 3.564508 3.932300 3.172262 3.911556 3.859316 2.153598 2.388307 4.205347 4.279884 5.081305 5.029260 3.905104 3.753659 2.301603 1.769361 1.796250 0.000000 4.190929 2.226327 2.643318 2.785794 4.974781 4.257392 4.749928 4.905702 5.010642 3.498038 1.106276 5.123231 4.935538 5.984599 4.476153 6.526422 5.178854 6.168948 2.717132 2.487948 3.077956 2.478018 5.952319 5.257707 4.857750 5.825120 4.487111 5.948160 4.831347 5.002705 6.049315 4.936724 3.742532 3.782663 4.408985 0.000000 4.131377 2.221804 2.740789 3.495437 5.091298 4.855153 5.337556 5.132605 4.389079 2.734798 1.105356 6.023553 5.068971 5.773939 4.944070 6.270103 5.516837 6.148649 2.362135 3.233287 3.688592 3.717765 6.065613 5.088844 5.100720 6.427049 5.364651 6.047069 5.425624 4.245829 5.486817 4.068796 3.012748 2.524070 3.790127 1.792280 0.000000 4.837161 2.197585 3.430548 2.703291 5.335119 4.190537 5.133555 5.957866 5.390468 2.765659 1.103884 5.034704 6.216261 7.145097 6.027536 7.785573 6.775506 7.614844 3.595900 3.704767 2.401530 2.953967 6.418154 5.259448 4.448169 6.144236 5.224008 6.876547 5.983261 5.550263 6.422305 4.947113 2.494258 3.136955 3.777841 1.781412 1.784818 0.000000 5.632221 4.246629 5.190603 2.750783 4.764527 2.200767 3.508291 6.570394 6.715596 4.727227 5.065636 1.104386 7.684126 8.907164 7.787779 10.029677 9.050028 10.093479 6.202277 5.081932 2.470819 3.014815 5.572354 4.749474 2.522916 3.676873 3.867430 7.117072 6.037380 7.516108 7.219519 6.438013 4.542355 5.828018 4.600556 5.241023 6.099752 4.842367 0.000000 5.338516 4.855388 5.378496 3.503439 4.128656 2.205772 2.791223 6.068670 6.458640 5.309378 6.011816 1.105005 7.384711 8.569425 7.683242 9.811772 9.047630 10.025471 6.473835 5.244540 3.718465 3.753821 4.640936 4.235200 2.497876 2.429309 3.255545 6.384284 5.465336 7.373759 6.710476 6.352660 5.424803 6.373321 4.874997 6.162663 6.977076 6.060408 1.783284 0.000000 5.093887 4.299103 4.744546 2.817548 4.309105 2.203694 2.806014 5.635870 6.436027 5.222507 5.139158 1.106704 6.724415 8.048050 6.707515 9.145453 7.990454 9.121224 5.797429 4.308419 3.124793 2.540060 4.968493 4.704749 3.094973 2.949320 2.689791 6.211366 4.879494 7.163067 6.894069 6.454576 5.364806 6.250617 5.135990 5.005781 6.187188 5.231229 1.783660 1.787782 0.000000 3.522409 5.860864 4.425298 6.862207 4.654956 6.952666 5.861710 2.760154 3.067772 6.216995 6.552287 8.291815 2.188518 1.097333 3.444610 2.170589 3.921318 3.436722 4.035223 4.732993 7.854493 6.982618 4.386014 5.162184 7.196423 6.444339 5.742050 2.503640 3.757126 2.480632 2.925710 4.079924 7.310267 5.867542 6.158593 6.635932 6.266621 7.611383 9.116104 8.648312 8.350527 0.000000 3.605337 4.471270 3.181437 4.893665 4.658620 5.459653 4.711336 2.766477 4.663990 5.790312 4.621489 6.324964 2.188142 3.445251 1.097254 3.922034 2.169627 3.436499 3.163846 2.367524 5.853849 4.313036 4.986004 5.564158 6.291294 5.538804 3.895962 3.740558 2.493728 4.423106 5.279098 5.413036 6.617773 5.933381 6.174494 3.985422 4.834526 5.626020 7.056459 7.009823 5.872937 4.358923 0.000000 5.539489 7.341424 5.925233 8.491139 6.895504 8.906456 7.951037 4.720347 5.117187 7.815226 7.558502 10.220968 3.451010 2.175307 3.919795 1.094599 3.440416 2.179262 5.186432 6.083586 9.418749 8.442710 6.773836 7.416509 9.253884 8.653809 7.647294 4.780998 5.545873 4.182876 5.238845 5.974163 8.830987 7.275580 8.026639 7.468645 7.040490 8.633144 10.975382 10.724715 10.145757 2.494010 5.016239 0.000000 5.593845 6.296134 5.070624 7.005271 6.898397 7.802243 7.147919 4.722848 6.206419 7.486469 5.974957 8.707600 3.449854 3.919219 2.175088 3.440265 1.094650 2.179100 4.548687 4.504118 7.838003 6.422744 7.174814 7.702295 8.573211 8.003405 6.382142 5.525800 4.781340 5.558840 6.834588 6.953896 8.274343 7.334568 8.042913 5.270694 5.814452 6.958722 9.342607 9.457489 8.234524 5.015505 2.492626 4.345659 0.000000 6.339914 7.522112 6.181835 8.553967 7.785527 9.258089 8.468609 5.450099 6.385928 8.354877 7.315687 10.399805 3.938176 3.439740 3.439759 2.179532 2.179461 1.094728 5.395819 6.000790 9.415736 8.222535 7.882244 8.452327 9.828866 9.290564 7.905273 5.923210 5.935559 5.466585 6.824921 7.181694 9.247798 7.913116 8.823768 6.903838 6.841945 8.353333 11.076788 11.069218 10.106107 4.339069 4.338332 2.511167 2.510596 0.000000 0.7362297 0.2315447 0.2209542 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= 232 232 232 232 232 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 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= 13530 NPrTT= 66892 LenC2= 12482 LenP2D= 40168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.05D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -717.721922290396 -717.820484423327 -0.098562132931 -718.085710969016 -0.265226545689 -718.101037841663 -0.015326872647 -718.110009164517 -0.008971322854 -718.111091554181 -0.001082389664 -718.111134581349 -0.000043027168 -718.111140497568 -0.000005916219 -718.110988078630 0.000152418938 -718.110990093701 -0.000002015071 -718.110989950779 0.000000142922 -718.110990199687 -0.000000248908 -718.110990210577 -0.000000010890 -718.110990211457 -0.000000000880 -718.110990211541 -0.000000000085 -718.110990211539 0.000000000002 -718.110990212 16 7.146230512268e+02 -4.501985020978e+03 1.641098583639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48594111e-01 5.91981262e-01 -7.84072739e-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 7 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 1 1 1 0.000109743 0.008924667 -0.011190429 -0.006238165 0.000996564 0.003701222 -0.002024494 -0.022109080 0.009386554 0.010299634 -0.005827648 0.000123092 0.010671740 0.013188016 -0.009241905 0.004505949 0.001581213 0.001710480 0.007728515 0.005774327 0.001868496 -0.007683755 0.015196963 0.015995611 -0.008884926 -0.005311651 -0.020055210 0.009914284 -0.004106142 -0.008317900 0.001077247 -0.005919729 -0.001117160 0.008485411 0.000055185 0.000221472 0.010086615 0.006360917 0.001222757 -0.002336032 0.003734969 -0.004184712 0.000995736 -0.002928948 0.004864216 -0.010170775 0.003604583 -0.009077802 -0.001250393 -0.010088579 0.009401240 -0.011184474 -0.006358591 0.000403814 0.004748352 0.009118697 0.000462650 0.001104301 0.004022887 -0.008445514 -0.002271812 0.002048012 -0.001720945 -0.002631626 0.001488700 0.000819487 -0.005890446 -0.007734600 0.000811298 -0.012422187 0.005971700 0.012425060 -0.002874088 0.000506264 0.005753824 -0.001662816 -0.003931237 -0.002878632 -0.000212303 -0.000948180 0.000494224 0.004510174 -0.008551380 -0.004004483 0.000205634 -0.004246721 -0.010271880 0.004797803 0.002315753 0.006010404 0.002891289 0.001612245 0.005666259 0.000486025 0.003203406 0.007965029 0.001476631 -0.001850259 0.001857687 -0.004158075 -0.002297085 -0.003622046 0.001444903 -0.002280812 -0.003913994 -0.002934260 0.000531506 0.006790170 -0.005456388 -0.000156285 -0.004525558 0.004472692 0.001007577 -0.000230376 0.002546993 -0.003753094 -0.000908416 0.001012686 0.005435136 -0.000872471 -0.004938201 -0.001087783 0.005157376 0.001177454 0.004083333 -0.002621362 0.003205606 -0.000320590 0.003440093 -0.001211139 0.000570542 -0.000853244 -0.000313838 -0.001062644 0.001296912 -0.001205223 -0.000462125 0.000204612 0.022109080 0.006071645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.124526528914 -718.124545976786 -0.000019447872 -718.124545817688 0.000000159099 -718.124546102247 -0.000000284560 -718.124546118205 -0.000000015958 -718.124546120983 -0.000000002779 -718.124546121137 -0.000000000154 -718.124546121162 -0.000000000025 -718.124546121 8 7.141252497811e+02 -4.464647377496e+03 1.622833828596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.16673 -0.52027 -0.19756 -0.63445 0.22800 0.13639 -0.12320 0.10684 0.06909 -0.19307 -0.47224 0.19295 0.58496 -0.05503 -0.48387 -0.21282 0.38044 -0.37312 -0.45019 0.99627 -1.30209 0.35685 0.37321 1.44025 0.04426 -0.22639 1.61253 0.22565 -0.33922 -1.81079 1.70442 1.06815 1.17975 -0.16085 1.10863 0.50281 0.12662 0.43849 0.51711 1.35626 -0.75146 -1.62132 0.22021 -0.09143 0.04412 0.05883 -0.06278 -0.06276 0.00034 0.02779 -0.03514 0.03702 -0.01109 0.00106 0.05610 -0.03922 -0.01830 0.00047 0.00924 -0.03673 0.01111 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15955 0.83070 0.83083 0.80581 0.98594 0.99054 0.98235 0.19471 0.17882 0.14173 1.17440 0.81394 0.72274 0.51079 0.83347 0.85444 0.86817 -0.01384 -0.02320 -0.04136 1.17442 0.81394 0.73525 0.68808 0.94478 0.71587 0.94131 0.15043 -0.00039 0.20295 1.17432 0.81411 0.72197 0.65506 0.89010 0.87998 0.88366 0.15802 0.11129 0.16019 1.17439 0.81403 0.73681 0.65527 0.80695 0.85117 0.95035 0.08000 0.13930 0.14562 1.17433 0.81411 0.72314 0.55578 0.85919 0.84945 0.90199 0.03500 0.02983 0.11138 1.17427 0.81415 0.72264 0.65077 0.88157 0.92284 0.86500 0.11750 0.16384 0.10910 1.17440 0.81393 0.73318 0.72055 0.83099 0.89943 0.87951 0.09635 0.19736 0.22525 1.17427 0.81414 0.73508 0.73218 0.96559 0.97770 0.73610 0.21440 0.20863 0.06212 1.17423 0.81427 0.72098 0.73125 0.92327 0.92307 0.86563 0.23170 0.23269 0.13986 1.17426 0.81422 0.72302 0.72785 0.93030 0.84672 0.92607 0.23602 0.11657 0.21525 1.17424 0.81429 0.72286 0.71985 0.89304 0.92936 0.88639 0.17431 0.23837 0.16572 1.17433 0.81400 0.74846 0.38724 0.86911 0.85165 0.88342 -0.12573 -0.00712 -0.07604 1.17440 0.81402 0.75296 0.55965 0.89639 0.85092 0.86158 0.04517 0.22132 0.20699 1.17440 0.81401 0.75408 0.55311 0.91128 0.82969 0.86738 0.15942 0.14235 0.16838 1.17442 0.81411 0.75710 0.54175 0.90750 0.82715 0.86821 0.10962 0.10083 0.12930 1.17442 0.81412 0.75738 0.53918 0.88548 0.84039 0.87715 0.00066 0.19391 0.14833 1.17445 0.81413 0.76020 0.55034 0.91943 0.82779 0.84563 0.13152 0.13700 0.05663 0.51227 0.22444 0.51527 0.23801 0.51252 0.26307 0.51238 0.28631 0.51392 0.23407 0.51348 0.24230 0.51680 0.26525 0.50861 0.24439 0.51109 0.27758 0.51221 0.22264 0.51269 0.20606 0.50827 0.20658 0.50946 0.23429 0.51067 0.19206 0.50782 0.23981 0.51023 0.26992 0.51470 0.27930 0.50988 0.26837 0.50995 0.26472 0.50810 0.25209 0.50926 0.25681 0.50980 0.26279 0.50915 0.27563 0.51560 0.23924 0.51562 0.25039 0.51280 0.23442 0.51286 0.23489 0.51231 0.22945 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 N 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 H H H -0.100969 0.300442 -0.366653 -0.448708 -0.353898 -0.054197 -0.421681 -0.570952 -0.620198 -0.756941 -0.710279 -0.718429 0.480683 -0.383406 -0.374108 -0.229990 -0.231024 -0.217116 0.263292 0.246724 0.224405 0.201312 0.252005 0.244223 0.217952 0.247009 0.211327 0.265149 0.281252 0.285149 0.256252 0.297261 0.252369 0.219857 0.206005 0.221750 0.225332 0.239810 0.233932 0.227412 0.215216 0.245169 0.233988 0.252783 0.252252 0.258241 1.00000 3.19277032e-01 6.85619843e-01 -7.30949767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8115 1.7427 -1.8579 2.6734 -75.5534 -95.8370 -98.0677 3.1094 1.0012 -5.1660 14.2659 -6.0176 -8.2483 3.1094 1.0012 -5.1660 -90.4939 16.2207 -2.5941 -0.2003 -21.3340 -2.7845 -16.2688 1.3975 -4.1016 21.1378 -4434.3732 -1166.1333 -913.0780 139.5663 75.9622 12.2213 -15.8126 6.1861 -33.1280 -1001.9561 -991.3671 -342.2838 -57.6753 -7.7921 19.8786 0 -718.1245461 7.536E-9 2.962E-5 10.6063818,-4.4739439,-6.1324379,2.311743,0.7443514,-3.840796 C01 [X(C17H28N1)] 0.0304312 0.7089469 -0.6843508 @ 0.000101613 -0.000113694 -0.000084920 0.000014466 -0.000075448 -0.000040232 -0.000071219 0.000125962 -0.000004469 -0.000007809 0.000010272 0.000007532 -0.000014827 -0.000053903 0.000014504 -0.000003079 -0.000024312 0.000016598 -0.000012864 0.000049576 0.000001700 -0.000133579 0.000046333 0.000077784 0.000012450 -0.000002949 0.000093741 0.000017137 0.000014089 0.000015858 0.000000532 0.000052332 -0.000015442 0.000028302 -0.000021556 0.000007753 0.000003683 0.000023156 -0.000012946 0.000008332 -0.000014614 0.000009762 -0.000016640 -0.000013111 -0.000011246 0.000016297 -0.000010692 0.000014421 0.000007742 0.000027380 -0.000020516 0.000019123 0.000033695 -0.000013882 0.000004633 -0.000013569 -0.000008293 0.000008772 -0.000021636 0.000001155 -0.000003080 0.000005005 -0.000012520 -0.000006682 -0.000015140 -0.000003617 0.000008686 0.000022037 0.000005361 0.000021412 0.000000514 0.000002792 -0.000006122 -0.000009842 0.000004571 0.000005799 -0.000010734 0.000024105 0.000022634 -0.000005965 -0.000002890 0.000002972 0.000010853 -0.000003321 0.000019809 -0.000020149 -0.000018157 -0.000013282 0.000004370 0.000000324 0.000003284 0.000015885 -0.000001676 -0.000018947 0.000010414 0.000001848 -0.000001071 0.000004196 -0.000000714 -0.000006302 0.000010858 0.000000852 0.000004728 0.000020177 -0.000000165 -0.000001220 -0.000012429 -0.000025933 -0.000002308 -0.000006372 0.000004664 -0.000016960 -0.000011145 -0.000001156 -0.000001294 -0.000007434 0.000013228 -0.000002379 -0.000021397 0.000006691 0.000000563 -0.000013229 -0.000013265 0.000007297 -0.000000214 0.000004375 0.000001425 -0.000006106 -0.000012353 0.000000888 0.000012437 0.000002874 -0.000001324 -0.000001823 -0.000013630 -0.000001593 0.000007922 -0.000011153 218.1885999999999 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179045 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H28N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1885999999999 1 1 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000179045-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 000179045 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 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 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| 0.000177 0.000048 0.055317 0.014596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.181586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.5637665197 236 544 236 68 68 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 0 218.1885999999999 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720891 0.000000 1.553937 1.560579 0.000000 3.451182 1.561353 2.578645 0.000000 1.550198 3.155676 2.614076 3.276111 0.000000 3.460815 2.676767 3.273072 1.547571 2.600469 0.000000 2.627055 3.203585 3.025160 2.587387 1.538344 1.550536 0.000000 1.584766 3.996879 2.544844 4.542319 2.517198 4.491455 3.303402 0.000000 1.524083 3.436804 2.524538 4.506033 2.486705 4.553912 3.886009 2.524608 0.000000 3.252024 1.551740 2.636394 2.574883 3.472115 3.237018 3.880761 4.782078 3.350035 0.000000 3.926507 1.563329 2.445121 2.508630 4.643439 3.968898 4.601996 4.953669 4.516361 2.510661 0.000000 4.880614 3.991657 4.637243 2.528566 3.920127 1.547753 2.537039 5.681592 6.063119 4.615872 5.015197 0.000000 2.627798 4.583509 3.024184 5.385803 3.918672 5.676434 4.663905 1.512609 3.133123 5.439532 5.126490 6.871470 0.000000 3.473391 5.553560 4.046769 6.547638 4.781486 6.817831 5.791497 2.546611 3.356689 6.140800 6.052346 8.105876 1.421659 0.000000 3.521301 4.775043 3.328101 5.467690 4.783396 6.007235 5.168358 2.549520 4.266375 5.903938 4.954442 7.040685 1.420570 2.446362 0.000000 4.738500 6.482218 5.023968 7.558907 6.127551 8.006511 7.065322 3.845932 4.561820 7.108675 6.693935 9.273843 2.461371 1.411677 2.825358 0.000000 4.774113 5.829856 4.466002 6.645607 6.129136 7.328567 6.563892 3.847419 5.268403 6.906326 5.721498 8.358463 2.460258 2.824743 1.411419 2.447899 0.000000 5.274552 6.600291 5.197181 7.600502 6.701887 8.229269 7.396764 4.355474 5.389658 7.449117 6.543273 9.385996 2.843452 2.447641 2.447895 1.414283 1.414380 0.000000 2.113030 2.200180 1.103265 3.502598 3.481217 4.342604 4.097765 2.844559 2.530693 3.009347 2.520875 5.710582 2.786354 3.562397 3.030502 4.333792 3.909403 4.478151 0.000000 2.132891 2.161968 1.103399 2.635817 3.005258 3.345690 2.985351 2.509196 3.398886 3.539799 2.741879 4.459233 2.907223 4.176692 2.832690 5.077310 4.044431 5.022915 1.776675 0.000000 4.457166 2.167388 3.508661 1.107599 4.230244 2.161638 3.520158 5.627114 5.354075 2.773707 2.680349 2.715089 6.418857 7.543119 6.443911 8.504716 7.547279 8.504951 4.298404 3.630531 0.000000 3.777811 2.179280 2.765058 1.111522 3.765790 2.168584 2.869413 4.530471 5.028174 3.515595 2.669539 2.712874 5.237063 6.520190 5.059456 7.440576 6.200415 7.301882 3.642454 2.366957 1.770140 0.000000 2.120391 4.229473 3.484494 4.335232 1.104592 3.509333 2.193229 2.497095 2.789407 4.492877 5.680505 4.639600 3.971871 4.678680 5.003889 6.081134 6.334629 6.791925 4.225415 3.774871 5.298161 4.731647 0.000000 2.143150 3.161255 3.030976 3.386062 1.102447 2.683750 2.175386 3.422200 2.501125 2.968564 4.704370 4.074380 4.709668 5.407923 5.627564 6.734261 6.912373 7.390887 3.809902 3.683709 4.142552 4.146518 1.780340 0.000000 3.733678 2.954835 3.726048 2.177903 2.723546 1.110848 2.161385 4.979522 4.505677 2.940006 4.333001 2.160001 6.208161 7.203086 6.711236 8.434151 8.018469 8.794299 4.712668 4.079781 2.480368 3.083433 3.600155 2.350593 0.000000 3.483996 4.262577 4.102656 3.513136 2.128045 2.168277 1.107326 3.964289 4.613642 4.778480 5.678280 2.634992 5.414974 6.482032 5.993151 7.805319 7.403801 8.207264 5.153476 4.038563 4.311714 3.779912 2.323076 2.630747 2.547837 0.000000 2.787980 3.435099 2.977921 2.799577 2.205142 2.198701 1.109329 3.004923 4.252182 4.462762 4.599935 2.865852 4.227882 5.499624 4.500432 6.687083 5.892012 6.854058 4.008348 2.542590 3.812740 2.639332 2.695789 3.091529 3.090330 1.761781 0.000000 2.141888 4.811423 3.459402 5.313820 2.656178 5.002959 3.660749 1.104052 2.646363 5.365936 5.902923 6.172728 2.169952 2.697448 3.406161 4.080514 4.579586 4.850806 3.749425 3.558389 6.388068 5.412529 2.178474 3.479995 5.348177 4.070519 3.537878 0.000000 2.147389 4.093014 2.786026 4.272623 2.615271 4.124699 2.860328 1.102518 3.432802 5.103920 5.041107 5.089342 2.175229 3.421839 2.695956 4.596681 4.084092 4.862463 3.339158 2.352732 5.379331 4.064597 2.633690 3.678200 4.805205 3.455665 2.253898 1.793029 0.000000 2.151616 3.842502 2.761198 5.096202 3.445354 5.386590 4.740842 2.709987 1.099060 3.874335 4.593093 6.888622 2.736505 2.658473 3.821539 3.679287 4.592006 4.531350 2.316343 3.567278 5.931975 5.491745 3.712815 3.572615 5.435640 5.539694 4.924643 2.946344 3.731420 0.000000 2.150258 4.390909 3.477982 5.279282 2.637046 5.040692 4.162449 2.758760 1.101789 4.212759 5.574832 6.486289 3.517504 3.527888 4.825569 4.812508 5.831860 5.826584 3.577220 4.231093 6.149882 5.815107 2.505941 2.627100 4.910140 4.660719 4.597853 2.413210 3.679215 1.801378 0.000000 2.151327 3.133861 2.737674 4.279835 2.767395 4.390115 4.070017 3.486057 1.097185 2.584998 4.228150 5.932847 4.112290 4.356781 5.108622 5.462193 6.080156 6.229820 2.779538 3.778557 4.953499 4.997170 3.292376 2.353767 4.126959 4.813013 4.626731 3.667532 4.268427 1.798240 1.798735 0.000000 4.310434 2.175856 3.559996 2.791546 4.379421 3.552400 4.539073 5.821868 4.444985 1.104629 2.703534 4.692745 6.468819 7.203888 6.819856 8.120791 7.783405 8.380987 3.925438 4.329726 2.532049 3.759891 5.422186 3.811115 3.157046 5.372184 5.140060 6.430983 6.052325 4.945731 5.278160 3.621649 0.000000 3.454575 2.214084 2.886580 3.545724 4.013963 4.268274 4.703563 4.923512 3.128521 1.105911 2.763518 5.691350 5.344224 5.822744 5.862302 6.671821 6.707976 7.071927 2.852248 3.910166 3.774780 4.364899 4.928289 3.512281 3.979089 5.620400 5.220846 5.476205 5.444815 3.410575 4.046383 2.271009 1.774996 0.000000 3.117263 2.240166 3.025406 2.877776 2.924854 2.970817 3.478522 4.696938 3.125348 1.104505 3.512758 4.386392 5.592595 6.249985 6.260244 7.360315 7.370128 7.859796 3.564508 3.932300 3.172262 3.911555 3.859317 2.153598 2.388307 4.205347 4.279884 5.081305 5.029259 3.905103 3.753659 2.301603 1.769361 1.796250 0.000000 4.190930 2.226327 2.643319 2.785794 4.974782 4.257392 4.749928 4.905703 5.010642 3.498039 1.106277 5.123231 4.935538 5.984600 4.476154 6.526423 5.178855 6.168948 2.717133 2.487948 3.077956 2.478018 5.952320 5.257708 4.857750 5.825120 4.487111 5.948160 4.831347 5.002705 6.049315 4.936724 3.742532 3.782663 4.408986 0.000000 4.131377 2.221805 2.740789 3.495437 5.091298 4.855153 5.337556 5.132605 4.389078 2.734798 1.105356 6.023553 5.068971 5.773939 4.944070 6.270104 5.516837 6.148649 2.362136 3.233287 3.688592 3.717764 6.065613 5.088844 5.100720 6.427048 5.364651 6.047068 5.425624 4.245829 5.486817 4.068796 3.012748 2.524070 3.790128 1.792280 0.000000 4.837161 2.197585 3.430548 2.703291 5.335120 4.190536 5.133555 5.957867 5.390467 2.765659 1.103884 5.034704 6.216262 7.145097 6.027536 7.785574 6.775507 7.614845 3.595900 3.704767 2.401529 2.953967 6.418154 5.259448 4.448169 6.144236 5.224008 6.876547 5.983261 5.550263 6.422305 4.947112 2.494258 3.136954 3.777841 1.781412 1.784818 0.000000 5.632221 4.246629 5.190603 2.750783 4.764526 2.200767 3.508291 6.570393 6.715595 4.727227 5.065636 1.104385 7.684126 8.907164 7.787779 10.029677 9.050028 10.093479 6.202277 5.081932 2.470820 3.014815 5.572354 4.749474 2.522915 3.676872 3.867430 7.117072 6.037380 7.516108 7.219519 6.438012 4.542355 5.828017 4.600555 5.241024 6.099751 4.842367 0.000000 5.338516 4.855388 5.378496 3.503439 4.128655 2.205772 2.791223 6.068669 6.458639 5.309378 6.011816 1.105005 7.384711 8.569425 7.683242 9.811772 9.047630 10.025471 6.473835 5.244540 3.718465 3.753821 4.640936 4.235201 2.497876 2.429308 3.255546 6.384285 5.465335 7.373758 6.710476 6.352660 5.424804 6.373320 4.874996 6.162663 6.977076 6.060408 1.783283 0.000000 5.093887 4.299104 4.744547 2.817549 4.309105 2.203694 2.806014 5.635870 6.436027 5.222508 5.139159 1.106705 6.724416 8.048050 6.707515 9.145454 7.990455 9.121224 5.797429 4.308420 3.124794 2.540060 4.968494 4.704750 3.094973 2.949320 2.689792 6.211367 4.879494 7.163067 6.894069 6.454577 5.364807 6.250617 5.135990 5.005781 6.187189 5.231229 1.783660 1.787783 0.000000 3.522409 5.860864 4.425299 6.862207 4.654957 6.952666 5.861710 2.760154 3.067772 6.216995 6.552288 8.291815 2.188519 1.097333 3.444610 2.170589 3.921317 3.436722 4.035223 4.732994 7.854494 6.982618 4.386014 5.162184 7.196423 6.444340 5.742050 2.503640 3.757126 2.480633 2.925710 4.079925 7.310266 5.867542 6.158593 6.635932 6.266622 7.611383 9.116104 8.648312 8.350528 0.000000 3.605336 4.471269 3.181437 4.893665 4.658620 5.459652 4.711336 2.766478 4.663990 5.790312 4.621489 6.324963 2.188142 3.445251 1.097254 3.922034 2.169627 3.436499 3.163846 2.367524 5.853849 4.313036 4.986005 5.564158 6.291294 5.538803 3.895962 3.740558 2.493729 4.423106 5.279098 5.413036 6.617773 5.933380 6.174494 3.985422 4.834526 5.626020 7.056458 7.009823 5.872938 4.358923 0.000000 5.539489 7.341424 5.925233 8.491140 6.895505 8.906457 7.951037 4.720347 5.117188 7.815226 7.558503 10.220968 3.451010 2.175307 3.919795 1.094599 3.440415 2.179261 5.186432 6.083586 9.418749 8.442711 6.773837 7.416509 9.253884 8.653809 7.647294 4.780998 5.545873 4.182877 5.238845 5.974164 8.830987 7.275580 8.026640 7.468645 7.040490 8.633144 10.975382 10.724715 10.145757 2.494010 5.016240 0.000000 5.593846 6.296134 5.070624 7.005272 6.898398 7.802243 7.147919 4.722849 6.206419 7.486469 5.974958 8.707601 3.449854 3.919220 2.175089 3.440265 1.094652 2.179100 4.548687 4.504119 7.838003 6.422745 7.174815 7.702295 8.573211 8.003405 6.382142 5.525801 4.781341 5.558841 6.834588 6.953897 8.274343 7.334569 8.042914 5.270694 5.814452 6.958723 9.342607 9.457489 8.234525 5.015505 2.492627 4.345659 0.000000 6.339913 7.522111 6.181835 8.553967 7.785528 9.258089 8.468609 5.450100 6.385928 8.354877 7.315687 10.399805 3.938176 3.439740 3.439760 2.179531 2.179461 1.094728 5.395819 6.000791 9.415736 8.222535 7.882244 8.452327 9.828866 9.290565 7.905272 5.923210 5.935559 5.466585 6.824921 7.181693 9.247797 7.913116 8.823768 6.903838 6.841944 8.353333 11.076787 11.069218 10.106108 4.339069 4.338333 2.511167 2.510596 0.000000 C17H28N(1+) 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 0 218.1885999999999 AuxInfo=1/0/N:12,10,11,9,18,16,17,14,15,7,5,4,8,3,6,13,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,16.3,18.4/rA:46N4CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s4;s5s6;s1;s1;s2;s2;s6;s8;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7362297 0.2315447 0.2209542 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= 13530 NPrTT= 66892 LenC2= 12482 LenP2D= 40168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.05D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -717.745226790265 -717.830620314422 -0.085393524156 -718.092265582907 -0.261645268485 -718.114134243556 -0.021868660649 -718.123246345860 -0.009112102303 -718.124543084206 -0.001296738346 -718.124601045803 -0.000057961597 -718.124607710780 -0.000006664977 -718.124501916889 0.000105793892 -718.124503395650 -0.000001478761 -718.124503221712 0.000000173938 -718.124503551401 -0.000000329689 -718.124503565850 -0.000000014449 -718.124503566571 -0.000000000721 -718.124503566673 -0.000000000102 -718.124503566663 0.000000000010 -718.124503567 16 7.141254695429e+02 -4.464647606183e+03 1.622833866553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731734. 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= 27966 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= 1.14D-14 1.00D-09 XBig12= 2.66D+02 9.15D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 4.55D+01 1.42D+00. 138 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.48D-01 5.63D-02. 138 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.73D-05 4.05D-04. 55 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.44D-09 4.78D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.69D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 610 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.051 -14.572 162.015 -8.390 -14.072 158.212 342.711 -34.609 280.548 -18.532 -45.505 294.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4577.400S Sun Oct 8 09:51:28 2017 -14.25750 -10.09311 -10.08738 -10.07939 -10.07889 -10.05119 -10.04728 -10.03258 -10.03128 -10.03108 -10.02330 -10.02317 -10.02277 -10.02156 -10.00870 -10.00795 -10.00088 -9.98490 -1.05438 -0.90369 -0.88339 -0.86155 -0.83701 -0.80990 -0.79694 -0.79212 -0.77201 -0.74032 -0.73647 -0.72080 -0.68798 -0.66898 -0.65805 -0.63217 -0.61953 -0.60915 -0.60052 -0.57811 -0.57550 -0.54994 -0.54394 -0.53290 -0.52579 -0.51661 -0.51070 -0.50446 -0.50277 -0.49772 -0.49266 -0.49056 -0.48626 -0.48295 -0.46827 -0.45900 -0.45417 -0.44634 -0.44335 -0.43614 -0.42851 -0.42514 -0.41929 -0.41772 -0.41511 -0.39745 -0.39430 -0.38546 -0.34875 -0.34689 -0.17660 -0.15858 -0.10009 -0.08164 -0.07209 -0.06520 -0.06300 -0.05108 -0.04669 -0.04237 -0.03057 -0.02241 -0.01728 -0.01529 -0.00736 -0.00388 0.00457 0.00655 0.01575 0.02164 0.02339 0.02701 0.02924 0.03540 0.03869 0.04196 0.04414 0.04628 0.05373 0.06143 0.06391 0.06720 0.07231 0.08147 0.08501 0.09225 0.09620 0.09894 0.10248 0.10305 0.11377 0.11905 0.12279 0.13376 0.14225 0.14906 0.15613 0.15759 0.15976 0.16890 0.17290 0.17472 0.17795 0.18980 0.19692 0.20060 0.20170 0.20617 0.21479 0.22242 0.22917 0.23201 0.23636 0.24497 0.24985 0.25586 0.26345 0.26655 0.27055 0.27410 0.28088 0.28807 0.29803 0.29870 0.31129 0.31577 0.32493 0.32895 0.33575 0.34462 0.35198 0.35758 0.37237 0.37840 0.39436 0.40431 0.41940 0.43528 0.44541 0.46702 0.48078 0.50059 0.50514 0.52040 0.53301 0.53764 0.54879 0.55497 0.57681 0.59590 0.62335 0.64622 0.70394 0.71276 0.73373 0.74001 0.75565 0.78762 0.80010 0.80863 0.81459 0.83735 0.84589 0.85364 0.85551 0.89143 0.89355 0.90259 0.91066 0.92201 0.92943 0.94990 0.96335 0.96981 0.98141 0.99312 0.99659 1.01741 1.02582 1.03303 1.04699 1.05777 1.07403 1.09070 1.09511 1.10223 1.11355 1.12687 1.15343 1.17599 1.20389 1.21139 1.21794 1.23629 1.25226 1.28000 1.34693 1.38594 1.40798 1.52205 22.21488 22.34054 22.40501 22.41498 22.42875 22.43530 22.46896 22.49406 22.50407 22.53138 22.53837 22.54478 22.55206 22.55967 22.58647 22.59512 22.65592 31.34514 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 N 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 H H H -0.100904 0.300526 -0.366846 -0.448706 -0.353660 -0.054045 -0.421888 -0.571022 -0.620218 -0.756877 -0.710267 -0.718415 0.480715 -0.383388 -0.374143 -0.229991 -0.231039 -0.217103 0.263331 0.246735 0.224401 0.201296 0.251974 0.244151 0.217925 0.247027 0.211347 0.265170 0.281259 0.285165 0.256251 0.297254 0.252354 0.219843 0.205968 0.221742 0.225327 0.239804 0.233922 0.227396 0.215197 0.245185 0.233977 0.252787 0.252250 0.258234 1.00000 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 N C C C C C C C C C C C C C C C C C -0.100904 0.300526 0.143220 -0.023009 0.142465 0.163880 0.036485 -0.024593 0.218452 -0.078711 -0.023395 -0.041899 0.480715 -0.138203 -0.140167 0.022796 0.021211 0.041132 1.00000 2.83679162e-02 -6.92394912e-01 7.01177595e-01 2.22050541e+02 -1.45718495e+01 1.62015056e+02 -8.38971130e+00 -1.40717223e+01 1.58211686e+02 -13.1856 -6.0321 -0.0006 -0.0004 0.0002 13.1151 34.1533 51.7281 71.3673 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 32.7723 51.6093 71.2666 108.8676 136.2233 155.2418 172.5766 206.7099 207.8661 215.9727 244.0059 253.0834 266.1706 276.7502 288.3059 301.2305 313.7387 342.2737 362.2856 372.3961 391.9077 407.2183 415.7355 433.2621 443.0431 471.7342 483.0354 523.0298 564.0216 602.9971 617.4228 702.1697 709.6141 726.7355 775.9446 784.1744 815.0589 818.4292 851.0692 859.1851 869.1718 902.1567 911.0123 925.6415 931.0946 938.8790 946.2932 954.3541 979.8095 986.9515 990.6105 993.8600 997.7653 1013.8531 1021.4848 1028.5325 1063.0029 1070.6969 1085.1885 1101.4105 1136.2067 1139.3208 1148.5785 1178.6437 1183.9592 1185.4455 1196.6190 1222.4089 1224.7654 1242.2390 1250.3836 1275.9830 1296.8217 1299.9493 1315.4725 1334.7547 1336.7190 1350.8186 1353.8385 1362.8745 1376.0892 1379.0992 1387.3858 1390.0268 1401.3358 1412.5993 1429.8219 1444.7241 1448.9804 1453.2982 1458.7944 1464.6089 1471.2675 1473.0433 1476.7068 1478.4226 1480.9785 1484.1231 1484.8907 1486.3528 1494.7226 1503.9013 1591.9721 1609.8539 2951.1790 2964.2746 2979.1819 2979.4187 2982.4808 2983.3916 3019.4615 3024.1347 3026.5379 3027.8431 3030.2584 3039.2527 3072.0930 3074.0794 3075.5600 3077.6981 3086.9611 3089.5812 3090.0658 3093.7204 3102.1002 3119.1492 3123.0506 3138.1779 3150.3662 3162.1216 3165.4925 3178.1989 3.7583 3.5972 3.7917 3.3516 2.4116 2.9583 2.3794 1.5193 1.6587 1.6091 1.8287 1.8986 1.4001 2.1033 2.7934 2.2177 1.1797 2.4476 2.3124 2.4963 2.2283 2.7941 1.9789 2.3918 2.3372 2.4069 2.4121 2.9080 2.6346 4.2619 6.2362 3.0376 2.5769 1.9486 2.8043 2.1883 3.0406 2.7457 1.9437 1.2665 2.2251 1.9573 2.2885 1.7205 1.7048 1.4558 1.5549 1.7789 1.6587 1.3913 5.9963 1.6912 1.4318 1.3420 2.0268 2.2203 2.9744 1.7940 2.0804 1.6208 1.2779 1.5094 2.1794 1.8054 1.0608 2.0466 1.1208 2.7290 2.0453 1.7565 1.3217 1.2963 1.2965 1.3030 1.2995 1.2656 1.3119 1.3624 1.4305 1.4084 1.2802 1.3328 1.7397 2.2184 1.2043 1.2089 1.1464 1.8739 1.1394 1.0923 1.0837 1.0587 1.0923 1.0716 1.0700 1.0533 1.0604 1.4216 1.4255 1.0649 1.0590 1.0560 5.8518 6.0222 1.0689 1.0763 1.0366 1.0426 1.0386 1.0556 1.0659 1.0585 1.0559 1.0940 1.0420 1.0933 1.1005 1.0992 1.0996 1.0986 1.0997 1.1033 1.1014 1.1033 1.1060 1.0902 1.0898 1.1034 1.0894 1.0952 1.1028 1.1013 0.0024 0.0056 0.0113 0.0234 0.0264 0.0420 0.0418 0.0382 0.0422 0.0442 0.0641 0.0716 0.0584 0.0949 0.1368 0.1186 0.0684 0.1689 0.1788 0.2040 0.2017 0.2730 0.2015 0.2645 0.2703 0.3156 0.3316 0.4687 0.4938 0.9130 1.4007 0.8824 0.7645 0.6064 0.9948 0.7928 1.1901 1.0836 0.8295 0.5508 0.9904 0.9386 1.1191 0.8685 0.8708 0.7561 0.8204 0.9546 0.9382 0.7985 3.4669 0.9842 0.8398 0.8128 1.2460 1.3839 1.9803 1.2118 1.4434 1.1585 0.9720 1.1544 1.6940 1.4777 0.8761 1.6945 0.9456 2.4026 1.8076 1.5970 1.2175 1.2435 1.2847 1.2973 1.3250 1.3284 1.3811 1.4647 1.5448 1.5413 1.4283 1.4935 1.9729 2.5254 1.3934 1.4212 1.3808 2.3044 1.4095 1.3593 1.3588 1.3380 1.3931 1.3700 1.3748 1.3565 1.3703 1.8449 1.8518 1.3862 1.3940 1.4072 8.7379 9.1956 5.4851 5.5722 5.4207 5.4532 5.4430 5.5359 5.7254 5.7036 5.6985 5.9094 5.6375 5.9500 6.1192 6.1203 6.1281 6.1313 6.1741 6.2053 6.1964 6.2218 6.2708 6.2491 6.2627 6.4025 6.3705 6.4521 6.5106 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