Gaussian 09 GINC-KIMIK2075 CBGUSER 000216589 EM64L-G09RevD.01 22-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 328.2362999999998 0 1 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20768.inp" -scrdir="/scratch/" chk=000216589.chk nprocshared=4 mem=3GB #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 000216589 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 18 22 25 24 26 6 8 11 12 18 40 7 27 28 9 29 30 10 31 32 10 12 14 13 33 34 15 17 35 36 16 37 16 38 39 41 42 43 19 20 21 22 44 23 45 24 24 46 47 48 49 50 51 52 1.214 1.3747 1.4501 1.3711 1.4502 1.4974 1.499 1.5018 1.4329 1.411 1.0264 1.5374 1.1112 1.1109 1.5024 1.1143 1.1077 1.5103 1.1154 1.1192 1.402 1.4208 1.4062 1.5399 1.1118 1.1133 1.4029 1.5257 1.1071 1.1083 1.393 1.087 1.3961 1.0953 1.09 1.0942 1.1003 1.095 1.5007 1.4122 1.3881 1.3859 1.0889 1.4083 1.0899 1.4388 1.3891 1.0862 1.094 1.0934 1.0984 1.0988 1.0932 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 22 24 6 6 8 12 12 18 4 4 4 7 7 27 6 6 6 9 9 29 4 4 4 10 10 31 7 7 10 8 8 9 4 4 4 13 13 33 5 5 9 11 11 11 17 17 35 10 10 16 12 12 16 14 14 15 13 13 13 41 41 42 1 1 5 18 18 20 19 19 22 19 19 23 2 2 20 21 21 24 3 3 22 2 2 2 47 47 48 3 3 3 50 50 51 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 8 11 11 18 40 40 7 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 12 12 9 14 14 13 33 34 33 34 34 9 15 15 17 35 36 35 36 36 16 37 37 16 38 38 15 39 39 41 42 43 42 43 43 5 19 19 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 22 23 23 47 48 49 48 49 49 50 51 52 51 52 52 116.9568 117.2627 111.4132 110.3086 111.055 126.6176 115.5368 117.8275 108.0242 108.3113 113.4031 109.6 110.1294 107.3196 111.1025 109.2042 109.0617 108.5122 112.1482 106.6786 114.9929 112.4797 105.3362 108.3167 108.4827 106.8316 118.7417 122.2697 118.9703 122.4126 117.2327 120.3537 111.5564 112.758 107.5102 109.4129 108.6985 106.6965 118.4957 121.1874 120.3155 112.428 110.3852 108.522 109.6723 109.8441 105.7661 120.0331 120.1217 119.8446 119.6995 120.447 119.8523 120.6277 120.0125 119.3598 111.5713 110.6259 111.7668 107.8887 107.9308 106.8493 123.4017 124.0193 112.5752 117.6631 121.1102 121.1974 119.0122 119.335 121.6454 120.2146 120.7455 119.0349 126.8827 113.1104 120.0063 119.4775 119.2597 121.2614 113.0286 126.882 120.0893 110.5355 110.4101 101.3569 112.0695 110.9631 111.0232 101.3321 110.4409 110.4634 110.9936 110.9389 112.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 22 22 22 26 26 24 24 24 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 18 18 40 40 12 12 40 40 4 4 4 27 27 27 28 28 28 6 6 29 29 30 30 4 4 31 31 32 32 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 33 33 33 34 34 34 5 5 9 9 11 11 11 35 35 35 36 36 36 10 10 37 37 12 12 38 38 1 1 5 5 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 2 2 20 20 21 21 46 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 25 25 25 24 24 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 20 24 47 48 49 22 23 50 51 52 7 27 28 7 27 28 10 31 32 10 31 32 13 33 34 13 33 34 9 15 9 15 1 19 1 19 9 29 30 9 29 30 9 29 30 10 12 10 12 10 12 9 14 9 14 9 14 8 14 8 14 5 15 5 15 16 37 16 37 17 35 36 17 35 36 17 35 36 16 38 16 38 41 42 43 41 42 43 41 42 43 15 39 15 39 14 39 14 39 20 21 20 21 22 44 22 44 23 45 23 45 2 24 2 24 24 46 24 46 3 23 3 23 3 22 3 22 -3.9293 176.3654 -60.3591 64.2161 -178.0635 -178.2984 1.7884 179.2219 -63.0916 61.5887 63.4301 -177.9328 -58.9255 -172.7481 -54.1109 64.8964 -36.2117 88.4093 -155.5871 -159.6096 -34.9886 81.015 168.5623 -67.8466 49.479 -67.409 56.1822 173.5077 -174.5846 5.8535 3.8235 -175.7385 1.0179 -179.6765 -177.3578 1.9477 -59.4685 60.1885 176.4139 -177.281 -57.6239 58.6014 64.8737 -175.4693 -59.244 29.1033 -152.4725 -90.9654 87.4588 151.4495 -30.1263 4.8551 -175.5129 -121.9211 57.7109 122.468 -57.8999 -1.7596 178.6196 179.7634 0.1426 1.9146 -178.5195 -179.6647 -0.0988 -179.8172 0.4611 -0.1771 -179.8988 -64.1737 58.6391 174.119 170.3602 -66.827 48.6529 54.2008 177.0136 -67.5065 179.6424 -0.7594 0.0883 179.6866 174.904 54.7894 -64.143 51.6913 -68.4234 172.6442 -64.1444 175.741 56.8086 0.1662 -179.7801 179.8887 -0.0576 -0.1221 179.8246 -179.7227 0.224 60.8888 -117.162 -118.4117 63.5374 -178.6063 0.4225 -0.5573 178.4716 178.5036 -0.6778 0.5218 -178.6595 -179.5033 0.1837 1.4912 -178.8218 -0.1049 -179.6847 179.0904 -0.4894 0.0291 179.9489 -179.6987 0.2211 179.6461 -0.2615 -0.7827 179.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 286 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 16637 LenP2D= 50368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00273 0.00418 0.00496 0.00561 0.00714 0.00997 0.01029 0.01043 0.01192 0.01304 0.01403 0.01517 0.01553 0.01733 0.01766 0.01847 0.01854 0.01972 0.01983 0.02010 0.02041 0.02061 0.02073 0.02085 0.02093 0.02110 0.02122 0.02131 0.02159 0.02171 0.02312 0.03233 0.03439 0.04306 0.04430 0.04589 0.04794 0.04813 0.05337 0.05482 0.05526 0.05647 0.06020 0.06601 0.08369 0.08437 0.08866 0.09241 0.09338 0.09923 0.09969 0.10014 0.10259 0.10615 0.10619 0.11936 0.12270 0.12904 0.14652 0.15819 0.15908 0.15974 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16070 0.16091 0.16429 0.16710 0.17533 0.20101 0.21916 0.22098 0.22367 0.22580 0.23256 0.23380 0.23504 0.23741 0.24176 0.24634 0.24811 0.24939 0.24989 0.25022 0.25107 0.26460 0.27831 0.28541 0.28895 0.29637 0.29805 0.30522 0.31532 0.31725 0.31848 0.32032 0.32155 0.32256 0.32389 0.32482 0.32494 0.32542 0.32785 0.32790 0.33121 0.33256 0.33759 0.33834 0.33866 0.34100 0.34246 0.34287 0.34346 0.34376 0.34413 0.34435 0.34822 0.34853 0.34979 0.35163 0.35248 0.37252 0.38226 0.38278 0.38874 0.40179 0.40637 0.41618 0.41928 0.42790 0.43472 0.43800 0.44729 0.45474 0.46365 0.46562 0.47096 0.47644 0.49736 0.50424 0.54161 0.87998 RFO step: Lambda=-7.08873266D-08. 1 2 3 0.00191352 0.00000127 0.00000000 0.00000082 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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-0.00002 0.00002 0.00007 0.00029 0.00034 0.00066 0.00068 0.00083 0.00085 0.00008 -0.00011 0.00005 -0.00014 -0.00011 0.00028 -0.00010 0.00030 -0.00017 0.00005 0.00003 0.00025 0.00004 0.00011 -0.00037 -0.00030 0.00031 0.00009 0.00011 -0.00011 -0.00018 0.00007 -0.00025 0.00000 2.40439 2.63725 2.77258 2.63446 2.76986 2.79344 2.79439 2.80350 2.69166 2.64109 1.92816 2.91116 2.08861 2.11993 2.88250 2.09697 2.10065 2.88123 2.12638 2.08821 2.67421 2.70896 2.67740 2.92085 2.12167 2.09349 2.68018 2.91554 2.09315 2.09454 2.66140 2.07276 2.66524 2.06112 2.07023 2.08895 2.08584 2.09116 2.84503 2.68496 2.67170 2.65551 2.06681 2.67096 2.07229 2.71399 2.66941 2.06682 2.09172 2.09201 2.07773 2.07756 2.09271 2.09265 2.04169 2.04903 1.92608 1.97083 1.96594 2.25297 2.01445 2.01470 1.92093 1.89637 1.94993 1.91351 1.90885 1.87344 1.95516 1.89311 1.88022 1.91995 1.93474 1.87831 1.97689 1.93120 1.90116 1.89784 1.89448 1.85820 2.09077 2.11445 2.07794 2.11951 2.06758 2.09609 1.98367 1.94026 1.87293 1.90264 1.89237 1.86765 2.04830 2.13012 2.10475 1.97245 1.92309 1.87832 1.91730 1.92028 1.84793 2.09939 2.08572 2.09806 2.08105 2.07988 2.12221 2.10659 2.09603 2.08046 1.94245 1.92756 1.93480 1.89818 1.88349 1.87534 2.15708 2.11624 2.00970 2.03200 2.17384 2.07700 2.11610 2.04149 2.12552 2.10088 2.12115 2.05992 2.17994 2.01838 2.08486 2.10596 2.08170 2.09544 2.02084 2.18094 2.08136 1.94157 1.94149 1.83075 1.91162 1.91884 1.91829 1.83045 1.94261 1.94217 1.91615 1.91585 1.91500 -0.01187 3.12792 -1.06128 1.07504 -3.13507 -3.13434 -0.00328 -3.13765 -1.06671 1.07519 1.17148 -3.01631 -0.95268 -2.89408 -0.79868 1.26494 -0.84857 1.28761 -2.95859 -3.06891 -0.93273 1.10426 2.90522 -1.22356 0.81318 -1.18160 0.97281 3.00954 3.10702 -0.04179 -0.08702 3.04735 0.06899 -3.09192 -3.02014 0.10213 -0.86343 1.25907 -2.99571 -2.94842 -0.82591 1.20249 1.28500 -2.87568 -0.84728 0.28042 -2.86894 -1.82660 1.30722 2.38127 -0.76810 0.25964 -2.88594 -1.89498 1.24262 2.37343 -0.77215 0.01871 -3.11883 -3.11527 0.03037 -0.03334 3.11535 3.10053 -0.03396 3.13979 0.00476 -0.00573 -3.14077 -1.02965 1.12263 3.12975 3.07873 -1.05216 0.95496 1.05133 -3.07956 -1.07244 -3.12162 0.01092 0.01253 -3.13812 3.10324 0.99307 -1.08346 0.94775 -1.16241 3.04425 -1.07997 3.09305 1.01652 -0.01627 3.14077 3.11872 -0.00743 0.01271 3.13899 -3.11960 0.00668 0.30048 -2.81201 -2.82229 0.34840 -3.13407 -0.00539 -0.01988 3.10880 3.12892 0.04182 0.01712 -3.06997 -3.13715 0.00631 0.01798 -3.12175 -0.00094 -3.12854 3.08803 -0.03957 0.00185 -3.12985 -3.14144 0.01005 3.13972 -0.01274 -0.01598 3.11475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.008910 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153950e-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 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 18 22 25 24 26 6 8 11 12 18 40 7 27 28 9 29 30 10 31 32 10 12 14 13 33 34 15 17 35 36 16 37 16 38 39 41 42 43 19 20 21 22 44 23 45 24 24 46 47 48 49 50 51 52 1.2723 1.3955 1.4672 1.394 1.4658 1.4782 1.4788 1.4835 1.4244 1.3976 1.0203 1.5405 1.1052 1.1218 1.5254 1.1097 1.1116 1.5247 1.1252 1.105 1.4151 1.4335 1.4168 1.5456 1.1228 1.1078 1.4182 1.5428 1.1077 1.1084 1.4083 1.0969 1.4104 1.0907 1.0955 1.1054 1.1038 1.1066 1.5057 1.4209 1.4137 1.4052 1.0937 1.4135 1.0966 1.4362 1.4125 1.0937 1.1069 1.1071 1.0995 1.0994 1.1074 1.1074 -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 = -0.0001|-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 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 A92 A93 A94 A95 22 24 6 6 8 12 12 18 4 4 4 7 7 27 6 6 6 9 9 29 4 4 4 10 10 31 7 7 10 8 8 9 4 4 4 13 13 33 5 5 9 11 11 11 17 17 35 10 10 16 12 12 16 14 14 15 13 13 13 41 41 42 1 1 5 18 18 20 19 19 22 19 19 23 2 2 20 21 21 24 3 3 22 2 2 2 47 47 48 3 3 3 50 50 51 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 8 11 11 18 40 40 7 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 12 12 9 14 14 13 33 34 33 34 34 9 15 15 17 35 36 35 36 36 16 37 37 16 38 38 15 39 39 41 42 43 42 43 43 5 19 19 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 22 23 23 47 48 49 48 49 49 50 51 52 51 52 52 116.9782 117.4006 110.3555 112.9221 112.6412 129.0852 115.4179 115.4369 110.0651 108.6562 111.7193 109.6362 109.368 107.3389 112.0203 108.4641 107.7353 110.0059 110.8473 107.6231 113.2667 110.6439 108.9349 108.7387 108.5439 106.4687 119.7957 121.1435 119.0593 121.4386 118.4649 120.0961 113.6544 111.1695 107.3118 109.0127 108.4233 107.0109 117.353 122.0529 120.5928 113.013 110.1835 107.618 109.8531 110.0277 105.8782 120.2859 119.5023 120.2108 119.2355 119.1743 121.5883 120.699 120.0958 119.1993 111.2959 110.4443 110.8571 108.7547 107.9148 107.4477 123.5862 121.2545 115.15 116.4129 124.5694 118.9973 121.2489 116.9591 121.7879 120.3735 121.5524 118.0042 124.9071 115.6402 119.4526 120.666 119.2683 120.0609 115.7857 124.962 119.2495 111.2422 111.2383 104.8919 109.5276 109.9436 109.9124 104.8737 111.3013 111.2769 109.7897 109.7733 109.7222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 22 22 22 26 26 24 24 24 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 18 18 40 40 12 12 40 40 4 4 4 27 27 27 28 28 28 6 6 29 29 30 30 4 4 31 31 32 32 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 33 33 33 34 34 34 5 5 9 9 11 11 11 35 35 35 36 36 36 10 10 37 37 12 12 38 38 1 1 5 5 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 2 2 20 20 21 21 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 25 25 25 24 24 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 20 24 47 48 49 22 23 50 51 52 7 27 28 7 27 28 10 31 32 10 31 32 13 33 34 13 33 34 9 15 9 15 1 19 1 19 9 29 30 9 29 30 9 29 30 10 12 10 12 10 12 9 14 9 14 9 14 8 14 8 14 5 15 5 15 16 37 16 37 17 35 36 17 35 36 17 35 36 16 38 16 38 41 42 43 41 42 43 41 42 43 15 39 15 39 14 39 14 39 20 21 20 21 22 44 22 44 23 45 23 45 2 24 2 24 24 46 24 46 3 23 3 23 3 22 3 -0.6736 179.2352 -60.8062 61.5941 -179.6257 -179.5746 -0.1918 -179.7861 -61.1302 61.5901 67.1182 -172.8206 -54.5863 -165.8188 -45.7576 72.4767 -48.619 73.771 -169.5161 -175.8378 -53.4478 63.2651 166.4584 -70.1041 46.5957 -67.6974 55.7401 172.4399 177.955 -2.4727 -5.0214 174.5509 3.9349 -177.1615 -173.0882 5.8154 -49.4644 72.1438 -171.6311 -168.9306 -47.3224 68.9027 73.6288 -164.763 -48.5379 16.0593 -164.3832 -104.6593 74.8982 136.432 -44.0105 14.8767 -165.3482 -108.5667 71.2085 135.9944 -44.2304 1.0757 -178.6958 -178.4911 1.7374 -1.9277 178.4934 177.633 -1.9459 179.897 0.2723 -0.3247 -179.9494 -58.991 64.3246 179.3219 176.4028 -60.2816 54.7157 60.2396 -176.4448 -61.4476 -178.8386 0.6577 0.7201 -179.7836 177.8274 56.9244 -62.0526 54.3292 -66.5737 174.4492 -61.8525 177.2446 58.2676 -0.9341 179.9537 178.6879 -0.4243 0.7271 179.8471 -178.7565 0.3635 17.1787 -161.155 -161.7528 19.9135 -179.5734 -0.3023 -1.1421 178.129 179.2803 2.3801 0.9865 -175.9137 -179.736 0.3585 1.0284 -178.8771 -0.0561 -179.2582 176.9522 -2.25 0.0882 -179.3321 -179.9978 0.582 179.9029 -0.734 -0.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3600263 0.0740571 0.0677895 -10.00062 -9.96445 -9.96327 -9.94988 -9.94608 -9.94131 -9.92171 -9.92065 -9.91583 -9.91116 -9.90751 -9.90669 -9.90659 -9.90658 -9.90522 -9.90512 -9.89081 -9.88904 -9.88793 -9.88269 -9.86933 -0.99393 -0.97657 -0.97329 -0.85655 -0.83910 -0.78835 -0.77231 -0.71940 -0.71155 -0.69616 -0.69113 -0.68438 -0.66121 -0.64821 -0.63648 -0.61436 -0.58417 -0.58045 -0.56515 -0.55149 -0.54259 -0.51988 -0.51136 -0.50108 -0.48221 -0.48107 -0.46415 -0.45330 -0.43458 -0.42983 -0.42817 -0.42355 -0.41775 -0.41684 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-0.09056 0.07117 0.05931 0.00624 -0.01666 0.08645 -0.06202 -0.06072 -0.18962 0.00010 -0.04156 -0.00501 0.13786 -0.04900 -0.10196 0.05416 0.09669 0.04852 0.12851 0.03540 0.07098 0.02077 -0.06194 -0.00409 -0.39298 -0.08459 0.03508 0.11021 0.10482 -0.13855 -0.05548 -0.07077 0.03885 0.13260 -0.04537 -0.09849 0.28485 0.00466 -0.03687 0.00633 0.13968 0.23924 0.01456 -0.01953 0.11778 -0.27279 -1.11493 0.59275 0.27129 0.59339 0.05928 0.15338 0.11792 -0.00226 -0.75072 -0.03837 -0.01450 -0.10086 -0.06853 0.08114 -0.02531 -0.03859 -0.16404 0.12330 0.04017 0.53858 -0.18803 0.17202 -1.27032 1.02469 1.12538 0.37942 0.38390 -0.16168 -0.18520 0.02198 -0.45198 -0.31466 -0.17102 -0.10245 -0.31598 0.36216 0.05652 0.02553 -0.00233 0.00780 0.02052 0.01262 0.04386 -0.04459 -0.03613 -0.13931 -0.04826 -0.01090 -0.11527 0.02676 -0.09807 -0.00052 -0.07074 -0.20909 -0.12659 -0.01479 0.11904 -0.26919 -0.32286 -0.00508 0.00142 -0.14809 -0.06605 -0.05239 -0.05801 0.00096 0.00867 -0.00660 -0.01818 0.01230 -0.01293 -0.00179 0.00067 0.01127 -0.00491 0.00365 0.01312 -0.00011 0.00780 -0.00187 0.00023 -0.00006 0.03210 -0.02018 -0.03379 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.4279 -4.0716 0.2243 4.1001 -138.0529 -149.9411 -150.7918 6.8603 3.0464 -12.9390 8.2090 -3.6792 -4.5299 6.8603 3.0464 -12.9390 -30.0983 -22.1887 -32.9581 -35.0875 -28.8446 23.9782 -71.2907 4.5882 2.8756 55.8932 -16309.6839 -2694.8289 -1273.4248 260.7919 143.0120 216.2679 -158.8909 287.6273 -208.1722 -2923.2713 -2911.3005 -686.6899 -369.2246 56.5561 -5.7077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769143 0.0737916 0.0644189 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 16558 LenP2D= 50161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.00603369868 -1149.03526178606 -0.029228087381 -1149.31150469596 -0.276242909903 -1148.22244691927 1.089057776694 -1149.36098774663 -1.138540827363 -1149.46481397038 -0.103826223753 -1149.46901249105 -0.004198520671 -1149.46932309468 -0.000310603623 -1149.46947768515 -0.000154590475 -1149.46948574088 -0.000008055731 -1149.46952031185 -0.000034570970 -1149.46953222816 -0.000011916312 -1149.46952637725 0.000005850910 -1149.46953330248 -0.000006925229 -1149.46953354431 -0.000000241831 -1149.46953354903 -0.000000004710 -1149.46953354925 -0.000000000221 -1149.46953354929 -0.000000000046 -1149.46953354931 -0.000000000016 -1149.46953355 19 1.144715784192e+03 -7.088648122738e+03 2.589568868783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68354729e-01 -1.60188000e+00 8.82460916e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010886153 0.073784987 0.006668486 -0.004866045 -0.001689591 -0.002254880 -0.007104687 -0.002765666 -0.003056484 0.001254422 -0.008089456 0.018211992 0.006552005 0.000575409 0.000972949 0.000079802 -0.000356335 -0.012970120 -0.003923396 -0.008159649 -0.004716035 0.006885261 -0.005196004 -0.016796394 -0.002662497 0.000750976 0.000355465 0.005223238 -0.000505928 -0.000133671 -0.004656623 0.001022840 -0.010024806 -0.012290717 -0.006639028 -0.000069807 0.004664578 -0.001111584 0.004961779 0.004322209 0.000826453 0.000069929 -0.010971712 0.013654882 0.004390932 0.002579279 0.008065869 0.001722406 -0.004212862 0.003702729 -0.004936883 0.013951755 -0.072042065 -0.007034643 0.008255931 0.009821247 -0.005522220 0.002825707 0.006799226 -0.000179382 0.003695959 -0.008317893 0.007098517 -0.005667718 -0.013250318 0.008499014 0.002823941 -0.003577192 0.007685464 0.001395566 0.010836586 -0.012085065 -0.011824762 -0.007684516 -0.002608618 -0.010248931 0.001258546 -0.010997660 0.001791124 0.003322087 0.000141223 0.001094687 0.001399075 0.004444855 0.001177925 -0.003219472 0.003391136 0.000805104 -0.002104671 0.001687371 0.001425993 -0.002557805 0.001990937 -0.001788905 0.000179135 0.007529859 -0.000911591 0.002754615 0.005299094 0.000389476 0.003281856 -0.000036826 -0.000316599 -0.000186269 0.001254388 0.000037360 -0.000342075 0.000652990 0.006634269 0.001445506 0.000080278 0.002684887 -0.003882279 -0.001165242 0.000163637 0.003660028 0.000897612 -0.004671369 0.005445887 -0.000035564 0.005959804 0.001891078 -0.004317569 -0.002571894 0.001823878 0.000232376 -0.000276596 -0.007541775 -0.000583852 0.000589366 0.002466547 -0.001824377 0.002931105 0.000466144 0.002542153 -0.001598888 -0.003798445 0.003356324 0.001200097 0.008501202 0.000641190 0.006565198 0.002846244 -0.005979054 0.001130919 0.006307315 -0.005574230 -0.001321745 -0.005974281 0.005728237 0.004548541 -0.007570965 0.003343038 -0.000865455 -0.000327085 0.009053385 0.073784987 0.009971291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.49051990681 -1149.49055025864 -0.000030351832 -1149.49054961574 0.000000642900 -1149.49055038454 -0.000000768804 -1149.49055042242 -0.000000037876 -1149.49055042838 -0.000000005957 -1149.49055042912 -0.000000000740 -1149.49055042909 0.000000000024 -1149.49055042920 -0.000000000107 -1149.49055043 9 1.143784260725e+03 -7.058456032075e+03 2.574932789366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800479 -18.793187 -18.731641 -14.037372 -13.990154 -10.002869 -9.974330 -9.969788 -9.956696 -9.947742 -9.945924 -9.925225 -9.922411 -9.920771 -9.918837 -9.918550 -9.916868 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0.148633 0.151526 0.158968 0.162845 0.163093 0.163666 0.167473 0.171423 0.172488 0.175488 0.180741 0.182373 0.186010 0.186621 0.195463 0.199378 0.204147 0.206201 0.210795 0.216339 0.224657 0.225481 0.231869 0.236256 0.237195 0.240892 0.250079 0.253084 0.258761 0.267154 0.267703 0.274904 0.275902 0.280279 0.285877 0.290280 0.294544 0.297484 0.300515 0.302649 0.308189 0.315118 0.316055 0.324881 0.329989 0.335004 0.339791 0.341651 0.345957 0.348579 0.352319 0.354421 0.364866 0.368774 0.370295 0.376276 0.381645 0.382961 0.386648 0.390918 0.401842 0.405634 0.408014 0.416001 0.416807 0.421441 0.424840 0.427391 0.429672 0.436720 0.442632 0.449053 0.450734 0.456943 0.474318 0.479816 0.488763 0.492057 0.497202 0.507740 0.513573 0.523232 0.533768 0.543941 0.561927 0.572637 0.578451 0.587053 0.593674 0.605175 0.617709 0.629843 0.634589 0.638527 0.654842 0.666971 0.682636 0.692574 0.713782 0.719797 0.732232 0.741973 0.762545 0.771408 0.793776 0.800279 0.803645 0.834403 0.842303 0.847608 0.850878 0.856021 0.873265 0.880967 0.890723 0.894651 0.908428 0.920719 0.935992 0.945702 0.949328 0.963990 0.977984 0.993359 1.004573 1.006334 1.018524 1.036836 1.041440 1.044458 1.047501 1.054848 1.059384 1.068416 1.075379 1.080976 1.089832 1.093574 1.098187 1.105666 1.116350 1.134366 1.145347 1.158620 1.167633 1.177552 1.185409 1.195948 1.208717 1.221116 1.245708 1.255517 1.277457 1.305531 1.315705 1.367508 1.379546 1.391699 1.407121 1.429608 1.465600 1.489665 1.503780 1.597140 1.735008 1.772598 1.798071 22.278071 22.348770 22.505912 22.511480 22.518918 22.523385 22.558821 22.567703 22.589588 22.613414 22.615928 22.627880 22.651699 22.661981 22.674983 22.679650 22.706507 22.717911 22.746795 22.792287 22.816274 31.519775 31.550941 41.547906 41.562617 41.572215 29.116212 29.116313 29.117351 22.044301 22.048920 15.956718 15.955900 15.955274 15.958159 15.958181 15.955712 15.957898 15.956636 15.953224 15.958588 15.954556 15.954345 15.953587 15.956098 15.953961 15.952903 15.955304 15.954440 15.958415 15.953885 15.957833 2.488378 2.600938 2.431449 2.065551 1.723954 1.581232 1.573897 1.423177 1.673281 1.545904 1.677733 1.557050 1.609948 1.667040 1.651656 1.497932 1.629300 1.549995 1.465317 1.539018 1.599486 1.447033 1.499080 1.377557 1.501751 1.454210 1.646755 1.419419 1.405401 1.089893 1.176535 1.172575 1.458660 1.162625 1.200972 1.253025 1.040693 1.502529 1.388830 1.246579 1.230569 1.286374 1.278308 1.152561 1.510609 1.548052 1.415579 1.234852 1.310673 1.244734 1.304402 1.693858 1.229930 1.370461 1.226517 2.061832 1.275218 1.605688 1.448096 1.456949 1.409511 2.250545 1.595210 1.597150 1.201081 2.360163 1.708815 1.719078 1.654241 1.799610 1.562894 1.432358 1.566718 1.972265 1.994043 1.438829 1.969458 1.220381 1.178536 1.129777 1.287696 1.290343 1.440072 1.408273 1.438977 1.423964 1.624544 1.192036 1.474932 1.491804 1.322778 1.279110 1.220651 1.077036 1.160963 1.338491 1.640474 1.243752 1.333117 1.387494 1.497955 1.502079 1.212811 1.452536 1.359050 1.578846 1.240590 1.455977 1.718840 1.347115 1.457983 1.795107 1.414139 1.119997 1.831311 1.512539 1.131723 1.405318 1.835694 1.658173 1.352710 1.568043 1.494833 1.381224 1.910117 1.578825 1.556261 1.454004 1.434285 1.783724 1.771211 1.588104 1.712397 1.424044 1.610060 1.736437 1.422661 1.485566 1.696313 1.517704 1.681822 1.817198 1.774215 1.562041 1.918912 1.777888 1.657143 2.119972 1.897973 1.766582 1.904155 1.732161 2.055260 1.928151 1.909541 1.765587 2.416449 2.011195 1.912559 1.615449 1.778225 2.129569 2.209202 2.374214 1.808309 2.185920 2.243000 2.119479 2.072235 2.079042 2.063280 1.795410 1.587974 2.040495 1.874841 2.113865 1.978547 2.554581 2.025019 2.423562 2.689394 2.128121 2.165153 2.134577 2.406205 2.688158 2.911122 1.969918 2.087461 2.695275 2.596988 2.333204 2.451867 2.708270 2.325230 2.251098 2.367152 2.531907 2.373057 2.431514 2.858890 2.536400 2.888822 2.891009 2.848547 2.903801 2.658410 2.762219 2.796787 2.871218 2.651706 2.757346 2.843221 2.872588 2.962859 2.793737 2.824518 2.920502 2.914762 2.850848 2.736313 2.596489 2.657783 2.655330 2.555401 2.799977 2.697082 2.675062 2.671689 2.799897 2.665667 2.710951 2.771763 2.656064 2.888161 2.734195 2.881002 2.822999 2.848074 2.700934 2.838704 2.664419 3.008208 3.114513 2.871898 2.835692 2.849216 2.846668 2.837913 2.875278 3.156024 2.950686 3.389189 3.214269 3.345273 3.041462 3.819490 5.069740 5.343245 5.435900 57.409495 57.409457 57.393212 57.399331 57.405627 57.402502 57.410878 57.406277 57.404140 57.399883 57.411893 57.404717 57.399703 57.376888 57.390708 57.393180 57.392547 57.399233 57.396603 57.384179 57.386675 80.071584 80.072866 105.842558 105.840597 105.844099 1.143784260725D+03 PT8311S 2017-11-22T06:14:42.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85925 0.96976 0.84244 1.32626 1.07267 1.02091 0.42283 0.19083 0.36665 1.13231 0.85934 0.94744 0.89183 1.18813 1.17206 1.08426 0.37236 0.33239 0.24978 1.13230 0.85935 0.94752 0.88957 1.13112 1.11749 1.19753 0.31477 0.27332 0.36109 1.15951 0.83074 0.83701 0.78599 0.90359 0.88381 1.18835 0.07298 0.04533 0.38838 1.15918 0.83107 0.82286 0.76421 0.96442 0.99338 1.15004 0.11637 0.20059 0.48233 1.17435 0.81419 0.73070 0.63601 0.81532 0.90342 0.90567 0.02692 0.17415 0.20395 1.17422 0.81412 0.72034 0.66602 0.89171 0.87605 0.92293 0.15090 0.10837 0.21335 1.17429 0.81409 0.72765 0.67897 0.90988 0.81078 0.92782 0.15771 0.08909 0.20890 1.17427 0.81375 0.74526 0.41559 0.91828 0.89492 0.81153 -0.01538 -0.01840 0.19868 1.17432 0.81381 0.75267 0.40686 0.90692 0.91953 0.78562 -0.18240 -0.10027 0.19484 1.17438 0.81417 0.73421 0.61872 0.82601 0.87537 0.91526 0.05158 0.14002 0.17671 1.17435 0.81389 0.76031 0.34041 0.82505 0.93625 0.82449 -0.06455 -0.10586 0.18703 1.17428 0.81425 0.72458 0.62605 0.88299 0.91646 0.86373 0.14579 0.19663 0.06129 1.17431 0.81404 0.74797 0.54001 0.93960 0.91341 0.79248 0.20617 0.04013 0.24229 1.17430 0.81403 0.74921 0.55696 0.95982 0.90814 0.77882 0.08029 0.11485 0.23682 1.17437 0.81406 0.75213 0.53425 0.92508 0.93431 0.76690 -0.03387 0.15458 0.23687 1.17422 0.81438 0.72674 0.66732 0.92980 0.92144 0.86979 0.22112 0.22942 0.13164 1.17444 0.81388 0.78762 0.27128 0.88725 0.88329 0.75336 0.11316 0.06563 0.17537 1.17426 0.81385 0.74838 0.44367 0.88410 0.86988 0.88453 -0.01158 -0.01214 -0.10153 1.17426 0.81397 0.74298 0.55147 0.87530 0.88956 0.89712 0.13670 0.22660 0.21518 1.17432 0.81402 0.74516 0.55892 0.89017 0.85761 0.89177 0.20511 0.12787 0.17912 1.17436 0.81389 0.77223 0.29293 0.84959 0.90577 0.81186 0.07894 0.06521 0.01945 1.17427 0.81410 0.74524 0.50567 0.88611 0.88708 0.88638 0.07387 0.20527 0.15700 1.17436 0.81392 0.77362 0.30194 0.80509 0.84309 0.91775 0.05361 0.05618 0.06669 1.17432 0.81427 0.75175 0.68320 0.98275 0.82934 0.84065 0.21193 0.11714 0.13480 1.17432 0.81427 0.75182 0.68157 0.95877 0.82108 0.87261 0.20681 0.11655 0.14231 0.51482 0.26839 0.51385 0.28979 0.50573 0.24544 0.51805 0.30285 0.51132 0.28539 0.50984 0.25111 0.51573 0.29218 0.51403 0.28557 0.51702 0.26277 0.51373 0.28456 0.52113 0.24167 0.50406 0.18865 0.51929 0.25164 0.49297 0.19216 0.51613 0.27086 0.50941 0.24824 0.51547 0.27879 0.51493 0.21305 0.51773 0.22907 0.51849 0.23292 0.51611 0.25448 0.51726 0.25973 0.51368 0.24008 0.51344 0.23847 0.51714 0.26138 0.51658 0.25886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.204007 -0.229914 -0.224043 -0.095686 -0.484450 -0.384652 -0.538015 -0.499175 0.061524 0.328099 -0.326424 0.308635 -0.406050 -0.410389 -0.373249 -0.258668 -0.685878 0.074732 0.306582 -0.523141 -0.444062 0.215784 -0.334993 0.193758 -0.540151 -0.540122 0.216789 0.196359 0.248832 0.179097 0.203295 0.239049 0.192088 0.200400 0.220205 0.201712 0.237205 0.307291 0.229068 0.314862 0.213010 0.242346 0.205733 0.272027 0.253208 0.248591 0.229412 0.223011 0.246236 0.248095 0.221481 0.224555 0.00000 -10.00287 -9.97433 -9.96979 -9.95670 -9.94774 -9.94592 -9.92523 -9.92241 -9.92077 -9.91884 -9.91855 -9.91687 -9.91156 -9.90988 -9.90916 -9.90763 -9.89593 -9.89302 -9.89263 -9.88770 -9.87418 -0.98388 -0.96511 -0.94467 -0.85998 -0.84721 -0.78529 -0.76873 -0.71780 -0.70979 -0.69496 -0.68865 -0.68259 -0.66256 -0.64729 -0.63378 -0.61640 -0.58628 -0.58435 -0.56578 -0.55356 -0.54473 -0.52341 -0.51153 -0.50031 -0.48424 -0.48095 -0.46512 -0.44745 -0.43655 -0.43318 -0.42225 -0.42197 -0.41798 -0.40897 -0.40779 -0.40675 -0.39749 -0.38973 -0.38362 -0.37931 -0.37698 -0.37403 -0.36650 -0.36557 -0.36031 -0.35213 -0.34906 -0.34245 -0.33594 -0.32926 -0.32884 -0.32510 -0.30826 -0.30340 -0.29791 -0.29140 -0.28938 -0.28321 -0.28229 -0.28081 -0.27911 -0.27707 -0.25944 -0.21899 -0.20872 -0.20078 -0.19282 -0.18304 -0.16516 -0.07086 -0.03655 -0.02560 -0.02147 0.02268 0.02589 0.04459 0.05833 0.07676 0.08490 0.08658 0.09370 0.09472 0.10019 0.10244 0.10692 0.11035 0.11615 0.11875 0.12841 0.13484 0.13639 0.14009 0.14559 0.14863 0.15153 0.15897 0.16284 0.16309 0.16367 0.16747 0.17142 0.17249 0.17549 0.18074 0.18237 0.18601 0.18662 0.19546 0.19938 0.20415 0.20620 0.21079 0.21634 0.22466 0.22548 0.23187 0.23626 0.23719 0.24089 0.25008 0.25308 0.25876 0.26715 0.26770 0.27490 0.27590 0.28028 0.28588 0.29028 0.29454 0.29748 0.30052 0.30265 0.30819 0.31512 0.31606 0.32488 0.32999 0.33500 0.33979 0.34165 0.34596 0.34858 0.35232 0.35442 0.36487 0.36877 0.37030 0.37628 0.38165 0.38296 0.38665 0.39092 0.40184 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13250 0.85920 0.97028 0.86730 1.31514 1.03646 1.02904 0.44813 0.22507 0.39070 1.13234 0.85934 0.94767 0.90182 1.10582 1.06746 1.25351 0.31535 0.23530 0.42318 1.13234 0.85933 0.94870 0.89914 1.12801 1.02453 1.27389 0.33053 0.18994 0.44196 1.15939 0.83088 0.82905 0.76337 0.92143 0.89758 1.19432 0.07644 0.04462 0.37380 1.15912 0.83111 0.81947 0.76593 0.97048 0.99684 1.15638 0.12211 0.19267 0.48236 1.17433 0.81416 0.72944 0.64357 0.82081 0.92097 0.88684 0.02606 0.19030 0.18740 1.17424 0.81411 0.71999 0.66789 0.88944 0.87422 0.91785 0.16463 0.12535 0.18570 1.17429 0.81409 0.72705 0.68780 0.90934 0.80683 0.93449 0.15034 0.07683 0.22016 1.17431 0.81378 0.74298 0.44907 0.91198 0.88557 0.80549 -0.02198 -0.02839 0.22102 1.17436 0.81383 0.75340 0.42131 0.89938 0.92071 0.77144 -0.18383 -0.12051 0.21145 1.17437 0.81418 0.73408 0.61402 0.83069 0.88127 0.90732 0.06062 0.14440 0.15412 1.17437 0.81393 0.76049 0.34945 0.82219 0.93769 0.81594 -0.08123 -0.12571 0.20440 1.17430 0.81425 0.72446 0.62625 0.88138 0.91628 0.85530 0.15337 0.20575 0.05739 1.17435 0.81406 0.74767 0.55389 0.93254 0.91297 0.78078 0.20082 0.04763 0.25966 1.17433 0.81405 0.75036 0.56483 0.95661 0.90666 0.76784 0.09387 0.11346 0.24026 1.17440 0.81409 0.75269 0.54015 0.91562 0.93900 0.75429 -0.03963 0.14135 0.24806 1.17425 0.81440 0.72546 0.67779 0.92078 0.91697 0.86467 0.21073 0.22634 0.13912 1.17451 0.81394 0.78592 0.25651 0.87247 0.87338 0.74733 0.12026 0.05479 0.18039 1.17432 0.81385 0.74742 0.49369 0.89683 0.89480 0.82317 -0.08823 -0.17592 0.13185 1.17429 0.81397 0.74367 0.57778 0.89279 0.93895 0.81077 0.09667 0.18784 0.25419 1.17434 0.81400 0.74397 0.57778 0.91474 0.89644 0.81121 0.17220 0.05993 0.21633 1.17439 0.81390 0.76907 0.33043 0.81335 0.90865 0.82754 0.03143 -0.05541 0.16559 1.17430 0.81410 0.74488 0.52612 0.89354 0.92360 0.82364 0.01860 0.17350 0.26069 1.17442 0.81394 0.77302 0.32793 0.82256 0.87290 0.84563 0.03674 -0.04313 0.16740 1.17435 0.81430 0.74891 0.69048 0.97755 0.72228 0.93511 0.22671 0.07196 0.17596 1.17435 0.81430 0.74872 0.68893 0.98211 0.71826 0.93542 0.23298 0.07189 0.17106 0.51702 0.26610 0.51063 0.30044 0.50957 0.25105 0.51215 0.29980 0.50729 0.30007 0.51589 0.24533 0.51185 0.30740 0.51618 0.28241 0.51610 0.27442 0.51332 0.28331 0.51664 0.25193 0.50539 0.18335 0.51629 0.25850 0.49940 0.16269 0.51151 0.28026 0.50818 0.24971 0.51088 0.28842 0.50802 0.20012 0.51770 0.27823 0.51554 0.24158 0.51117 0.25974 0.51138 0.26268 0.51292 0.24151 0.51255 0.23682 0.51148 0.26703 0.51145 0.26675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273839 -0.241789 -0.228378 -0.090875 -0.496476 -0.393892 -0.533414 -0.501217 0.046172 0.338449 -0.315069 0.328483 -0.408728 -0.424382 -0.382278 -0.240031 -0.670508 0.120508 0.288219 -0.490911 -0.380944 0.221050 -0.352979 0.208590 -0.537610 -0.538017 0.216878 0.188931 0.239373 0.188059 0.192636 0.238783 0.180746 0.201410 0.209472 0.203374 0.231430 0.311261 0.225210 0.337917 0.208237 0.242110 0.200701 0.291858 0.204073 0.242880 0.229089 0.225939 0.245579 0.250631 0.221489 0.221804 0.00000 3.29120503e-01 -1.77899626e+00 4.36699870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8365 -4.5218 1.1100 4.7306 -139.0400 -141.1973 -158.0009 4.1130 3.9373 -9.1817 7.0394 4.8821 -11.9215 4.1130 3.9373 -9.1817 8.3830 -35.9302 19.2871 -79.4698 3.5499 18.3423 -36.6931 2.5552 12.1676 32.1617 -17074.1551 -3056.5417 -688.7882 73.4468 55.0146 418.8754 8.2322 -9.1666 35.8495 -2831.6728 -3055.0972 -680.8226 -243.1466 -18.4861 13.4786 0 -1149.4905504 5.873E-9 2.192E-5 5.2336212,3.6297461,-8.8633673,3.0579111,2.9272528,-6.8263478 C01 [X(C21H26N2O3)] 0.3291205 -1.7789963 0.4366999 @ -0.000021127 0.000076795 -0.000019991 0.000009331 0.000029568 -0.000007794 -0.000018427 -0.000035447 0.000002862 -0.000014654 0.000027283 -0.000008539 -0.000056017 0.000003451 0.000016512 0.000003689 0.000006236 0.000021319 0.000030076 0.000016782 -0.000012171 -0.000017898 -0.000017791 0.000017299 -0.000023666 -0.000016062 -0.000003320 0.000017005 0.000026129 -0.000002039 0.000008188 0.000009988 0.000007059 0.000017045 -0.000023414 -0.000018190 -0.000000269 0.000011493 0.000005003 0.000017913 -0.000027066 -0.000001639 0.000023453 0.000042537 0.000018909 -0.000041222 -0.000000073 -0.000004913 0.000004844 -0.000004080 -0.000012967 -0.000002580 -0.000121167 0.000021438 -0.000001774 0.000088915 -0.000020337 0.000053582 0.000013009 -0.000002089 -0.000016324 -0.000094939 0.000007076 -0.000020115 -0.000054434 -0.000003372 0.000043609 -0.000000474 0.000010812 0.000010126 0.000060154 0.000007552 0.000005445 -0.000023326 0.000013538 0.000011116 0.000012116 -0.000006820 0.000002953 0.000000916 -0.000002131 -0.000005238 0.000000929 -0.000008105 -0.000007555 0.000000827 -0.000000824 0.000002941 -0.000008157 0.000007753 0.000000413 0.000008716 -0.000007763 0.000005869 -0.000004470 -0.000004058 -0.000002743 -0.000001178 -0.000010038 0.000001167 0.000000448 0.000004767 0.000001891 -0.000001278 -0.000001127 0.000003389 -0.000000687 -0.000002903 -0.000004331 0.000003699 0.000000069 -0.000004947 -0.000009870 -0.000012375 0.000002502 -0.000000115 0.000001555 0.000006075 -0.000010549 -0.000003903 -0.000002003 0.000004150 0.000005711 0.000000273 0.000000232 0.000004337 0.000003078 0.000003790 0.000002275 -0.000008670 -0.000001859 0.000000064 0.000014361 0.000034129 0.000003061 -0.000003280 0.000001263 -0.000002949 -0.000005888 -0.000004346 -0.000004838 -0.000006403 -0.000006026 0.000001778 -0.000004023 0.000002360 -0.000003841 -0.000001185 -0.000013713 0.000004875 -0.000004671 -0.000001609 0.000004671 -0.000005319 -0.000003785 -0.000001259 328.2362999999998 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216589 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21619.inp" -scrdir="/scratch/" chk=000216589-Freq.chk nprocshared=4 mem=3GB #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 000216589 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000028 0.076659 0.024038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.874929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.2484203979 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C21H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:17,26,25,13,16,14,15,21,23,7,11,6,20,8,19,10,9,12,24,22,18,5,4,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1OONNCCCC3C3CC3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s5s9;s11;s10;s12;s14s15;s13;s1s5;s18;s19;s19;s2s20;s21;s3s22s23;s2;s3;s6;s6;s7;s7;s8;s8;s11;s11;s13;s13;s14;s15;s16;s5;s17;s17;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769142 0.0737916 0.0644189 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= 21736 NPrTT= 110370 LenC2= 16558 LenP2D= 50161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.23D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.04018479869 -1149.01216584583 0.028018952857 -1149.30698710837 -0.294821262542 -1149.27022504481 0.036762063559 -1149.46015680562 -0.189931760802 -1149.48737423793 -0.027217432310 -1149.48950727962 -0.002133041695 -1149.49020782261 -0.000700542989 -1149.49025900619 -0.000051183583 -1149.49026466233 -0.000005656133 -1149.49055343691 -0.000288774588 -1149.49056554529 -0.000012108378 -1149.49056259236 0.000002952936 -1149.49056607626 -0.000003483909 -1149.49056616859 -0.000000092328 -1149.49056617015 -0.000000001562 -1149.49056617054 -0.000000000388 -1149.49056617059 -0.000000000050 -1149.49056617057 0.000000000027 -1149.49056617 19 1.143784283277e+03 -7.058456234743e+03 2.574932964898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.05D+02 1.56D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.72D+02 3.54D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.12D+00 8.73D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.07D-03 1.87D-03. 94 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D-07 2.04D-05. 8 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 7.24D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.89D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.485 -22.881 281.674 14.065 14.095 149.940 651.102 -43.787 546.584 41.421 36.558 243.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8877.200S 2017-11-22T06:51:55.000+01:00 -18.80048 -18.79318 -18.73164 -14.03737 -13.99014 -10.00287 -9.97432 -9.96979 -9.95670 -9.94774 -9.94592 -9.92522 -9.92241 -9.92077 -9.91884 -9.91855 -9.91686 -9.91157 -9.90988 -9.90916 -9.90763 -9.89593 -9.89302 -9.89263 -9.88770 -9.87417 -0.98388 -0.96511 -0.94466 -0.85998 -0.84721 -0.78528 -0.76874 -0.71780 -0.70979 -0.69496 -0.68865 -0.68259 -0.66256 -0.64729 -0.63378 -0.61640 -0.58628 -0.58435 -0.56578 -0.55356 -0.54473 -0.52341 -0.51153 -0.50031 -0.48424 -0.48095 -0.46512 -0.44745 -0.43655 -0.43318 -0.42225 -0.42197 -0.41798 -0.40896 -0.40779 -0.40675 -0.39749 -0.38973 -0.38362 -0.37931 -0.37697 -0.37403 -0.36650 -0.36557 -0.36030 -0.35213 -0.34906 -0.34245 -0.33594 -0.32926 -0.32884 -0.32510 -0.30826 -0.30340 -0.29791 -0.29140 -0.28938 -0.28321 -0.28229 -0.28081 -0.27911 -0.27707 -0.25944 -0.21899 -0.20872 -0.20078 -0.19281 -0.18303 -0.16515 -0.07086 -0.03655 -0.02560 -0.02147 0.02268 0.02589 0.04460 0.05833 0.07676 0.08490 0.08658 0.09370 0.09472 0.10020 0.10244 0.10692 0.11035 0.11615 0.11875 0.12841 0.13484 0.13639 0.14008 0.14560 0.14865 0.15153 0.15897 0.16285 0.16309 0.16367 0.16748 0.17143 0.17249 0.17549 0.18074 0.18238 0.18601 0.18662 0.19546 0.19938 0.20415 0.20620 0.21080 0.21635 0.22466 0.22548 0.23187 0.23626 0.23720 0.24090 0.25008 0.25309 0.25877 0.26717 0.26772 0.27491 0.27591 0.28029 0.28591 0.29029 0.29455 0.29749 0.30053 0.30265 0.30821 0.31512 0.31606 0.32489 0.33000 0.33501 0.33979 0.34165 0.34596 0.34860 0.35231 0.35443 0.36488 0.36879 0.37030 0.37628 0.38165 0.38298 0.38666 0.39093 0.40185 0.40564 0.40801 0.41601 0.41681 0.42145 0.42484 0.42740 0.42967 0.43672 0.44264 0.44906 0.45074 0.45695 0.47432 0.47982 0.48877 0.49206 0.49721 0.50774 0.51358 0.52325 0.53378 0.54395 0.56192 0.57263 0.57844 0.58705 0.59369 0.60519 0.61772 0.62983 0.63459 0.63853 0.65483 0.66698 0.68263 0.69258 0.71379 0.71978 0.73224 0.74195 0.76255 0.77141 0.79377 0.80027 0.80362 0.83440 0.84230 0.84761 0.85087 0.85602 0.87326 0.88097 0.89072 0.89465 0.90843 0.92071 0.93600 0.94570 0.94933 0.96399 0.97798 0.99337 1.00457 1.00635 1.01853 1.03683 1.04144 1.04447 1.04750 1.05485 1.05939 1.06842 1.07538 1.08098 1.08984 1.09358 1.09819 1.10568 1.11635 1.13434 1.14535 1.15863 1.16765 1.17756 1.18542 1.19595 1.20873 1.22112 1.24572 1.25553 1.27748 1.30554 1.31571 1.36751 1.37955 1.39169 1.40713 1.42961 1.46560 1.48966 1.50379 1.59715 1.73500 1.77260 1.79806 22.27807 22.34877 22.50591 22.51148 22.51892 22.52338 22.55882 22.56770 22.58959 22.61342 22.61593 22.62788 22.65170 22.66198 22.67499 22.67965 22.70651 22.71791 22.74679 22.79229 22.81627 31.51977 31.55095 41.54791 41.56262 41.57222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273850 -0.241791 -0.228388 -0.090946 -0.496500 -0.393888 -0.533419 -0.501114 0.046294 0.338332 -0.315025 0.328576 -0.408789 -0.424373 -0.382426 -0.240070 -0.670485 0.120535 0.288271 -0.490872 -0.381009 0.220973 -0.352967 0.208658 -0.537600 -0.538030 0.216880 0.188937 0.239377 0.188064 0.192638 0.238763 0.180744 0.201396 0.209491 0.203378 0.231430 0.311302 0.225221 0.337912 0.208235 0.242098 0.200704 0.291854 0.204082 0.242868 0.229084 0.225938 0.245577 0.250630 0.221490 0.221810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.273850 -0.241791 -0.228388 -0.090946 -0.158588 0.011929 -0.105978 -0.069713 0.046294 0.338332 0.067115 0.328576 0.004080 -0.192944 -0.071124 -0.014848 -0.019448 0.120535 0.288271 -0.199017 -0.176927 0.220973 -0.110098 0.208658 0.162999 0.155900 0.00000 -3.68999856e-01 -1.79051122e+00 -3.48900250e-01 4.05484894e+02 -2.28810174e+01 2.81674058e+02 1.40650948e+01 1.40946676e+01 1.49940143e+02 -4.9079 -0.0009 -0.0007 0.0004 3.9113 6.3179 13.0714 22.1337 38.4412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9496 22.0415 38.4325 40.8190 43.6111 71.3572 82.6046 95.9030 101.1926 125.5093 131.8179 145.5408 155.1452 176.3559 180.7919 204.7950 220.3771 224.8884 229.6512 242.4782 250.1841 264.4671 294.4023 300.4539 327.5683 342.9155 350.7702 366.6336 402.3585 419.3476 433.9709 466.5711 472.4131 493.6932 505.3390 515.5965 545.2385 551.2915 575.8660 602.2106 615.0824 624.2157 634.0602 692.5163 714.9317 719.1779 735.5236 756.1646 756.6311 793.9568 796.1009 801.5497 817.5624 830.7866 871.2407 892.9729 902.0432 905.7558 908.4973 914.4684 921.2282 971.8232 980.7408 988.5195 992.5050 998.0019 1010.8184 1036.8493 1062.0626 1077.9421 1094.9764 1106.3705 1109.9328 1110.8097 1113.3813 1141.4482 1145.2989 1150.4091 1161.1540 1174.4131 1187.3640 1189.1481 1199.5291 1209.6900 1230.7745 1236.0788 1242.4842 1256.8523 1262.1935 1269.6089 1281.5346 1296.4079 1299.2227 1325.7833 1336.4513 1349.6095 1363.6792 1378.7960 1382.6216 1388.3403 1394.9609 1417.5025 1435.3122 1438.0949 1446.9937 1449.8144 1459.1389 1460.5829 1466.2590 1467.4072 1468.7723 1470.9299 1471.2146 1472.0660 1474.1545 1482.6150 1490.2100 1506.4106 1522.9510 1571.8901 1601.7263 1603.4870 1608.8725 1614.1288 2794.4871 2825.6260 2843.1416 2941.0035 2960.6758 2965.2356 2978.4463 2983.4578 2994.1555 3003.3614 3022.9748 3031.7615 3034.8714 3049.7558 3055.3326 3071.3827 3090.2610 3117.2081 3119.9592 3130.0314 3130.3156 3148.0740 3164.3442 3168.3177 3196.7009 3552.7391 3.9251 4.0466 4.1916 4.5689 3.6293 4.9433 3.6430 3.0325 2.7507 3.6533 4.0379 3.7819 2.9501 1.8851 2.4150 2.6924 3.0960 1.8988 2.6685 1.3727 2.5350 1.4459 3.3898 4.3420 2.6324 2.2131 4.2699 3.8964 3.9926 3.8269 4.9465 3.4241 3.3142 3.5293 3.9723 4.7099 4.3101 3.8378 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