Gaussian 09 GINC-KIMIK2070 CBGUSER 000206942 EM64L-G09RevD.01 14-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 742.9445100000008 0 1 AuxInfo=1/0/N:25,28,29,30,31,14,22,23,13,26,27,12,17,20,18,19,15,16,21,24,3,1,2,9,10,11,7,8,5,6,4/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,27.1,28.1,29.1,30.1,31.3/rA:57II2IO3O1O1O1O1NNNCCCC3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;;;;;;;s9s12;s12;s10;s11;;s1s15s16;s2s16s17;s3s15s17;s5s9s17;s10;s11;s4s6s12;s14;s7s10;s8s11;s22;s23;s26;s27;s12;s13;s13;s14;s14;s9;s22;s22;s23;s23;s25;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7830.inp" -scrdir="/scratch/" chk=000206942.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 000206942 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 57 127 127 127 16 16 16 16 16 14 14 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 5 5 5 0 0 0 0 0 2 2 2 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 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 R55 R56 R57 R58 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 22 22 22 23 23 23 25 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 18 4 19 20 24 57 21 24 26 27 13 21 37 15 22 26 16 23 27 13 14 24 32 33 34 25 35 36 18 20 18 19 19 20 21 28 38 39 29 40 41 42 43 44 30 31 45 46 47 48 49 50 51 52 53 54 55 56 2.1148 2.0822 2.1098 2.1091 1.4505 1.0066 1.2139 1.1948 1.2157 1.2165 1.4778 1.4113 1.0193 1.4361 1.4985 1.4181 1.439 1.4978 1.4155 1.5539 1.5433 1.5027 1.1329 1.1211 1.1121 1.5236 1.1117 1.1093 1.407 1.4128 1.4123 1.4017 1.3991 1.3924 1.5192 1.523 1.1188 1.1135 1.5231 1.1131 1.1187 1.0984 1.0984 1.096 1.4985 1.4992 1.0962 1.0995 1.096 1.096 1.0993 1.097 1.0986 1.1006 1.1025 1.0989 1.0999 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 4 2 2 24 13 13 21 15 15 22 16 16 23 13 13 13 14 14 24 9 9 9 12 12 33 12 12 12 25 25 35 10 10 18 11 11 18 19 19 20 1 1 15 2 2 16 3 3 15 5 5 9 10 10 10 28 28 38 11 11 11 29 29 40 4 4 6 14 14 14 42 42 43 7 7 10 8 8 11 22 22 22 45 45 46 23 23 23 48 48 49 26 26 26 51 51 52 27 27 27 54 54 55 2 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 24 57 57 21 37 37 22 26 26 23 27 27 14 24 32 24 32 32 12 33 34 33 34 34 25 35 36 35 36 36 18 20 20 18 19 19 20 21 21 15 16 16 16 17 17 15 17 17 9 17 17 28 38 39 38 39 39 29 40 41 40 41 41 6 12 12 42 43 44 43 44 44 10 30 30 11 31 31 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 156.3051 116.3263 118.1399 111.0782 118.3672 115.9889 119.1643 116.7139 123.2573 120.0241 116.6981 123.1231 120.1451 110.4083 111.5554 108.2863 107.8619 108.262 110.4209 113.8098 107.8877 108.8963 107.7791 110.9836 107.2291 112.2243 108.477 110.4115 109.3501 110.2058 105.9572 121.7354 119.3284 118.9332 120.1682 120.2709 119.5582 120.5237 118.3716 120.9644 120.5377 118.949 120.4357 125.5723 114.2903 119.9908 121.3522 118.2139 120.3801 121.5359 122.5232 115.9407 112.4506 107.1035 108.8049 110.1472 110.7647 107.375 112.2438 108.7496 107.2203 110.821 110.2504 107.3694 114.2912 111.9732 133.681 111.9296 110.8981 112.5117 106.8406 107.4991 106.8477 118.8701 124.2727 116.7992 119.0884 124.1301 116.7422 110.7136 111.4054 112.3834 107.3134 107.6658 107.1195 110.8059 111.4865 112.3945 107.3362 107.6018 106.965 112.3889 112.1501 109.7249 108.3124 107.176 106.8171 112.1964 112.2168 109.7545 108.2428 107.1477 107.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 4 4 2 2 57 57 21 21 21 37 37 37 13 13 37 37 22 22 26 26 15 15 15 26 26 26 15 15 22 22 23 23 27 27 16 16 16 27 27 27 16 16 23 23 14 14 14 24 24 24 32 32 32 13 13 13 24 24 24 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 10 10 20 20 10 10 18 18 11 11 19 19 11 11 18 18 20 20 21 21 19 19 21 21 19 19 20 20 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 7 7 7 10 10 10 8 8 8 11 11 11 2 2 2 2 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 4 4 19 19 24 24 24 24 13 13 13 13 13 13 21 21 21 21 15 15 15 15 22 22 22 22 22 22 26 26 26 26 16 16 16 16 23 23 23 23 23 23 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 24 57 16 17 6 12 6 12 12 33 34 12 33 34 5 17 5 17 18 20 18 20 28 38 39 28 38 39 7 30 7 30 18 19 18 19 29 40 41 29 40 41 8 31 8 31 9 33 34 9 33 34 9 33 34 25 35 36 25 35 36 25 35 36 4 6 4 6 4 6 42 43 44 42 43 44 42 43 44 1 16 1 16 3 17 3 17 1 15 1 15 2 17 2 17 2 16 2 16 3 15 3 15 5 9 5 9 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 -1.7378 134.2911 -153.9244 21.6461 125.1303 -57.1834 -13.8642 163.8221 -63.5087 56.0375 172.1061 88.0549 -152.399 -36.3303 -18.6765 161.1836 -169.3246 10.5356 -99.8071 79.5667 79.4052 -101.221 77.9269 -160.9373 -45.1621 -101.3123 19.8235 135.5987 -175.7313 6.9194 3.456 -173.8934 80.9227 -98.4892 -101.188 79.4002 74.6145 -48.3676 -164.1697 -103.3414 133.6765 17.8744 -175.6129 6.5708 2.2065 -175.6098 166.099 46.4913 -70.6462 -73.9771 166.4152 49.2778 47.7344 -71.8734 170.9892 -173.8137 -52.8889 62.8088 64.0619 -175.0133 -59.3155 -55.4342 65.4905 -178.8117 119.5402 -63.3763 -119.0459 58.0376 -0.9278 176.1557 55.1625 174.3731 -66.0182 -65.2578 53.9527 173.5615 178.6553 -62.1342 57.4746 -8.0632 175.1749 172.5607 -4.2012 6.5937 -176.1219 -174.0149 3.2696 8.0215 -175.1657 -172.5625 4.2504 -8.5566 176.1055 172.0281 -3.3099 -173.4301 2.4106 10.8335 -173.3259 174.9716 -2.3968 -9.4035 173.2281 96.7055 -83.1532 -79.0114 101.1299 177.2753 57.9367 -62.287 57.8982 -61.4403 178.336 -60.7409 179.9206 59.6969 177.8511 58.3692 -61.7208 -60.3413 -179.8232 60.0868 58.3916 -61.0903 178.8198 -123.7145 113.97 -4.5716 53.4764 -68.8391 172.6194 -122.1103 115.7583 -3.106 55.5842 -66.5471 174.5885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 342 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 57 57 57 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= 27730 NPrTT= 137710 LenC2= 23144 LenP2D= 68802. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 365 RedAO= T EigKep= 2.48D-04 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00102 0.00163 0.00201 0.00366 0.00391 0.00454 0.00462 0.00491 0.00586 0.00723 0.00782 0.00848 0.00941 0.01081 0.01186 0.01393 0.01561 0.01740 0.01757 0.01766 0.01834 0.01935 0.01975 0.02004 0.02167 0.02581 0.02801 0.03366 0.03489 0.03610 0.03764 0.03830 0.03898 0.04055 0.04243 0.04620 0.04797 0.04948 0.05156 0.05332 0.05415 0.05485 0.05512 0.05525 0.05643 0.05751 0.05821 0.05836 0.06777 0.07117 0.07152 0.07480 0.07584 0.07679 0.07974 0.08750 0.09435 0.09539 0.09740 0.09906 0.10948 0.12094 0.12478 0.12882 0.13076 0.13377 0.13616 0.13733 0.14545 0.15341 0.15713 0.15840 0.15914 0.15981 0.15999 0.16004 0.16009 0.16013 0.16023 0.16036 0.16059 0.16068 0.16108 0.16288 0.16316 0.16580 0.18545 0.19798 0.22447 0.22900 0.23344 0.23791 0.23988 0.24488 0.24667 0.24889 0.24923 0.24945 0.24975 0.25020 0.25058 0.25289 0.25491 0.25531 0.26158 0.26505 0.27677 0.28406 0.28722 0.29069 0.30020 0.30171 0.30234 0.30473 0.30637 0.31491 0.31725 0.31903 0.32190 0.32256 0.32323 0.32378 0.32425 0.32530 0.32556 0.32721 0.32915 0.33374 0.33430 0.33466 0.33698 0.33720 0.33763 0.33823 0.33848 0.33857 0.33869 0.33938 0.33979 0.34096 0.34126 0.34167 0.34394 0.34604 0.35154 0.36803 0.39188 0.40031 0.40343 0.42511 0.42835 0.43120 0.43521 0.43579 0.44443 0.45419 0.46398 0.47163 0.50345 0.52482 0.88716 0.97074 0.97909 1.03436 RFO step: Lambda=-1.47862882D-08. 1 2 3 0.00138166 0.00000137 0.00000000 0.00000093 0.00000004 0.00000004 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 R55 R56 R57 R58 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 A96 A97 A98 A99 A100 A101 A102 A103 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 4.05723 7.92696 4.06640 4.06260 2.64087 1.88375 2.39466 2.37376 2.39008 2.39048 2.77538 2.59884 1.93327 2.70606 2.83008 2.66458 2.70778 2.83184 2.66399 2.93149 2.95570 2.87525 2.09001 2.08435 2.08730 2.91376 2.09437 2.09420 2.69359 2.69563 2.69918 2.69283 2.67847 2.67483 2.88214 2.91079 2.08597 2.08741 2.91083 2.08727 2.08688 2.08922 2.08835 2.08405 2.88023 2.88077 2.09012 2.08338 2.08505 2.09020 2.08318 2.08407 2.08846 2.08699 2.07807 2.08873 2.08774 2.07823 2.09917 1.38066 1.73118 1.90694 2.13229 2.04906 2.09843 2.06969 2.14746 2.06206 2.07379 2.14258 2.05909 1.91699 1.90937 1.91081 1.94881 1.89433 1.88292 1.97628 1.87727 1.89383 1.89766 1.91424 1.90321 2.00549 1.86156 1.90397 1.90330 1.92573 1.85706 2.13108 2.10300 2.04893 2.10101 2.12821 2.05362 2.06988 2.10751 2.10321 2.08611 2.06145 2.13513 2.08194 2.07479 2.12643 2.06641 2.08463 2.13186 2.16559 2.11475 2.00282 1.99584 1.85669 1.87619 1.90766 1.93343 1.88996 1.99573 1.87335 1.86208 1.93046 1.90927 1.88906 2.11769 1.96666 2.19883 1.93516 1.92577 1.95042 1.88252 1.87705 1.89066 2.09905 2.14090 2.04287 2.09793 2.14096 2.04411 1.90305 1.92757 1.95706 1.88811 1.88724 1.89917 1.90194 1.92777 1.95425 1.88684 1.88959 1.90189 1.93974 1.94918 1.88242 1.88858 1.90403 1.89919 1.94461 1.94761 1.88200 1.88584 1.90344 1.89962 -0.27389 1.61119 -2.37526 0.75773 1.66885 -1.47042 -0.00716 3.13675 -1.66587 0.43121 2.48777 1.38724 -2.79886 -0.74231 -0.03077 3.11894 -3.08144 0.06827 -1.75799 1.36284 1.48127 -1.68108 1.71385 -2.46196 -0.44048 -1.52058 0.58680 2.60828 3.13975 0.02680 0.09542 -3.01753 1.33810 -1.77468 -1.66736 1.50303 1.82039 -0.32791 -2.34964 -1.45079 2.68410 0.66236 3.09985 -0.02175 0.09329 -3.02830 -3.08076 1.11700 -0.96265 -0.93597 -3.02139 1.18213 1.12400 -0.96142 -3.04108 -2.85631 -0.74499 1.25425 1.30553 -2.86633 -0.86710 -0.76781 1.34352 -2.94043 2.82693 -0.31222 -1.33051 1.81353 0.74960 -2.38954 1.03754 3.12209 -1.05635 -1.05078 1.03376 3.13851 -3.08451 -0.99996 1.10478 -0.09223 3.08387 3.06951 -0.03757 0.07236 -3.09505 -3.08904 0.02673 0.08887 -3.08677 -3.08032 0.02722 -0.04209 3.10837 3.12756 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-0.00002 -0.00001 -0.00011 -0.00005 0.00000 0.00005 0.00012 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00007 -0.00012 0.00005 0.00000 -0.00002 0.00002 0.00040 0.00033 -0.00067 -0.00076 0.00039 0.00027 -0.00012 -0.00024 0.00085 0.00087 0.00090 0.00110 0.00112 0.00116 0.00007 0.00020 -0.00019 -0.00006 -0.00006 -0.00002 0.00013 0.00017 0.00053 0.00050 0.00051 0.00035 0.00032 0.00033 -0.00013 -0.00013 0.00005 0.00006 0.00015 0.00024 0.00083 0.00092 0.00229 0.00241 0.00234 0.00164 0.00177 0.00169 -0.00106 -0.00119 -0.00038 -0.00052 -0.00077 -0.00080 -0.00089 -0.00069 -0.00073 -0.00081 -0.00077 -0.00080 -0.00089 0.00015 0.00012 0.00012 0.00015 0.00013 0.00013 0.00011 0.00009 0.00009 0.00032 0.00020 0.00044 0.00031 0.00045 0.00033 -0.00012 -0.00013 -0.00012 -0.00010 -0.00012 -0.00011 -0.00004 -0.00006 -0.00005 0.00014 0.00012 0.00010 0.00008 -0.00009 -0.00001 -0.00005 0.00003 -0.00004 -0.00002 -0.00012 -0.00010 -0.00017 -0.00007 -0.00009 0.00001 0.00019 0.00009 0.00030 0.00021 -0.00003 -0.00011 -0.00015 -0.00023 -0.00058 -0.00070 -0.00046 -0.00058 -0.00020 -0.00021 -0.00016 -0.00019 -0.00020 -0.00016 -0.00017 -0.00018 -0.00013 -0.00012 -0.00005 -0.00009 -0.00033 -0.00026 -0.00031 -0.00027 -0.00020 -0.00025 0.00044 0.00046 0.00042 0.00044 0.00046 0.00042 -0.00014 -0.00011 -0.00009 0.00000 0.00004 0.00005 4.05721 7.92843 4.06641 4.06258 2.64088 1.88375 2.39472 2.37379 2.39008 2.39049 2.77544 2.59876 1.93327 2.70609 2.83005 2.66459 2.70779 2.83195 2.66395 2.93143 2.95567 2.87526 2.09002 2.08435 2.08729 2.91377 2.09437 2.09420 2.69358 2.69563 2.69921 2.69280 2.67846 2.67484 2.88213 2.91081 2.08597 2.08741 2.91086 2.08725 2.08691 2.08922 2.08835 2.08404 2.88021 2.88075 2.09012 2.08338 2.08505 2.09020 2.08315 2.08405 2.08847 2.08699 2.07807 2.08873 2.08775 2.07823 2.09917 1.38067 1.73166 1.90694 2.13225 2.04907 2.09848 2.06972 2.14743 2.06204 2.07372 2.14261 2.05904 1.91711 1.90927 1.91073 1.94886 1.89431 1.88295 1.97617 1.87733 1.89376 1.89770 1.91429 1.90324 2.00551 1.86156 1.90404 1.90327 1.92570 1.85704 2.13104 2.10301 2.04896 2.10104 2.12819 2.05360 2.06988 2.10747 2.10324 2.08617 2.06140 2.13512 2.08191 2.07478 2.12646 2.06643 2.08465 2.13183 2.16556 2.11462 2.00298 1.99581 1.85671 1.87622 1.90763 1.93345 1.88994 1.99560 1.87323 1.86226 1.93050 1.90927 1.88909 2.11767 1.96669 2.19882 1.93516 1.92576 1.95043 1.88251 1.87704 1.89067 2.09905 2.14091 2.04286 2.09789 2.14100 2.04411 1.90307 1.92755 1.95705 1.88812 1.88726 1.89915 1.90193 1.92766 1.95420 1.88684 1.88964 1.90201 1.93972 1.94921 1.88244 1.88856 1.90401 1.89920 1.94468 1.94748 1.88205 1.88584 1.90342 1.89964 -0.27349 1.61152 -2.37593 0.75697 1.66924 -1.47015 -0.00729 3.13650 -1.66502 0.43208 2.48867 1.38835 -2.79774 -0.74115 -0.03069 3.11913 -3.08162 0.06820 -1.75805 1.36283 1.48140 -1.68092 1.71438 -2.46145 -0.43997 -1.52023 0.58712 2.60861 3.13962 0.02667 0.09547 -3.01748 1.33826 -1.77445 -1.66653 1.50395 1.82268 -0.32551 -2.34731 -1.44914 2.68586 0.66406 3.09879 -0.02295 0.09292 -3.02882 -3.08153 1.11620 -0.96354 -0.93666 -3.02212 1.18132 1.12324 -0.96222 -3.04196 -2.85617 -0.74487 1.25437 1.30568 -2.86621 -0.86697 -0.76770 1.34360 -2.94034 2.82725 -0.31202 -1.33007 1.81384 0.75006 -2.38922 1.03743 3.12196 -1.05647 -1.05088 1.03365 3.13840 -3.08455 -1.00002 1.10473 -0.09209 3.08400 3.06961 -0.03749 0.07227 -3.09507 -3.08910 0.02676 0.08883 -3.08679 -3.08044 0.02713 -0.04226 3.10829 3.12747 -0.00516 -3.13754 -0.00487 0.08093 -3.06959 3.10926 -0.00633 -0.10901 3.05858 1.56080 -1.58876 -1.50244 1.63118 3.06285 0.99041 -1.13087 0.98397 -1.08846 3.07344 -1.09712 3.11363 0.99235 3.07516 1.00492 -1.11812 -1.09112 3.12183 0.99878 0.98814 -1.08209 3.07804 -2.09443 2.07789 -0.00813 1.01778 -1.09309 3.10408 -2.12519 2.04836 -0.03693 0.99602 -1.11362 3.08428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.007216 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.642850e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 22 22 22 23 23 23 25 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 18 4 19 20 24 57 21 24 26 27 13 21 37 15 22 26 16 23 27 13 14 24 32 33 34 25 35 36 18 20 18 19 19 20 21 28 38 39 29 40 41 42 43 44 30 31 45 46 47 48 49 50 51 52 53 54 55 56 2.147 4.1948 2.1518 2.1498 1.3975 0.9968 1.2672 1.2561 1.2648 1.265 1.4687 1.3752 1.023 1.432 1.4976 1.41 1.4329 1.4985 1.4097 1.5513 1.5641 1.5215 1.106 1.103 1.1046 1.5419 1.1083 1.1082 1.4254 1.4265 1.4283 1.425 1.4174 1.4155 1.5252 1.5403 1.1038 1.1046 1.5403 1.1045 1.1043 1.1056 1.1051 1.1028 1.5242 1.5244 1.106 1.1025 1.1034 1.1061 1.1024 1.1028 1.1052 1.1044 1.0997 1.1053 1.1048 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 4 2 2 24 13 13 21 15 15 22 16 16 23 13 13 13 14 14 24 9 9 9 12 12 33 12 12 12 25 25 35 10 10 18 11 11 18 19 19 20 1 1 15 2 2 16 3 3 15 5 5 9 10 10 10 28 28 38 11 11 11 29 29 40 4 4 6 14 14 14 42 42 43 7 7 10 8 8 11 22 22 22 45 45 46 23 23 23 48 48 49 26 26 26 51 51 52 27 27 27 54 54 55 2 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 24 57 57 21 37 37 22 26 26 23 27 27 14 24 32 24 32 32 12 33 34 33 34 34 25 35 36 35 36 36 18 20 20 18 19 19 20 21 21 15 16 16 16 17 17 15 17 17 9 17 17 28 38 39 38 39 39 29 40 41 40 41 41 6 12 12 42 43 44 43 44 44 10 30 30 11 31 31 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 120.2735 79.1058 99.1894 109.2596 122.1712 117.4026 120.2311 118.5844 123.0403 118.1472 118.8192 122.7606 117.9771 109.8355 109.3988 109.4811 111.6586 108.5373 107.8836 113.2323 107.5596 108.5084 108.7282 109.6776 109.0461 114.9062 106.6596 109.0897 109.0508 110.3362 106.4015 122.1019 120.4931 117.3949 120.3793 121.9372 117.6639 118.5955 120.7515 120.5051 119.5254 118.1122 122.3339 119.2862 118.8766 121.8354 118.3968 119.4405 122.1463 124.079 121.1661 114.7533 114.3529 106.3804 107.4979 109.3008 110.7772 108.2866 114.3467 107.3352 106.689 110.607 109.3933 108.2353 121.3348 112.6813 125.9837 110.8763 110.3385 111.7508 107.8604 107.5469 108.3268 120.2665 122.6643 117.0477 120.2027 122.6678 117.1191 109.0365 110.4416 112.1312 108.1806 108.131 108.8147 108.9732 110.4528 111.9702 108.1078 108.2656 108.97 111.1388 111.6799 107.8549 108.2077 109.0926 108.8157 111.4177 111.5897 107.8304 108.0508 109.0591 108.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 4 4 2 2 57 57 21 21 21 37 37 37 13 13 37 37 22 22 26 26 15 15 15 26 26 26 15 15 22 22 23 23 27 27 16 16 16 27 27 27 16 16 23 23 14 14 14 24 24 24 32 32 32 13 13 13 24 24 24 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 10 10 20 20 10 10 18 18 11 11 19 19 11 11 18 18 20 20 21 21 19 19 21 21 19 19 20 20 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 7 7 7 10 10 10 8 8 8 11 11 2 2 2 2 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 4 4 19 19 24 24 24 24 13 13 13 13 13 13 21 21 21 21 15 15 15 15 22 22 22 22 22 22 26 26 26 26 16 16 16 16 23 23 23 23 23 23 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 24 57 16 17 6 12 6 12 12 33 34 12 33 34 5 17 5 17 18 20 18 20 28 38 39 28 38 39 7 30 7 30 18 19 18 19 29 40 41 29 40 41 8 31 8 31 9 33 34 9 33 34 9 33 34 25 35 36 25 35 36 25 35 36 4 6 4 6 4 6 42 43 44 42 43 44 42 43 44 1 16 1 16 3 17 3 17 1 15 1 15 2 17 2 17 2 16 2 16 3 15 3 15 5 9 5 9 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 -15.6926 92.3145 -136.0924 43.4147 95.618 -84.2491 -0.4104 179.7224 -95.4474 24.7067 142.5385 79.4831 -160.3629 -42.5311 -1.7628 178.7018 -176.5533 3.9114 -100.7252 78.0852 84.8706 -96.3191 98.1962 -141.0596 -25.2374 -87.123 33.6212 149.4434 179.8944 1.5355 5.4671 -172.8918 76.6677 -101.6819 -95.5328 86.1176 104.3007 -18.7881 -134.6247 -83.1239 153.7873 37.9507 177.608 -1.2463 5.3454 -173.509 -176.5145 63.9996 -55.156 -53.6272 -173.1131 67.7313 64.4007 -55.0852 -174.2408 -163.6546 -42.6846 71.8632 74.8012 -164.2289 -49.6811 -43.9921 76.9778 -168.4744 161.971 -17.8888 -76.2324 103.9078 42.9491 -136.9107 59.4469 178.8824 -60.5244 -60.2053 59.2302 179.8233 -176.7293 -57.2937 63.2994 -5.2845 176.6929 175.8701 -2.1525 4.1459 -177.3335 -176.9892 1.5315 5.0919 -176.8588 -176.4894 1.5598 -2.4116 178.0964 179.196 -0.296 -179.7786 -0.2846 4.6195 -175.8865 178.1492 -0.3565 -6.2377 175.2566 89.4605 -90.9893 -86.0573 93.4929 175.4994 56.7585 -64.7847 56.3881 -62.3528 176.1041 -62.8509 178.4082 56.8651 176.2004 57.5806 -64.0586 -62.4975 178.8827 57.2435 56.6321 -61.9877 176.3731 -120.0269 119.0281 -0.4898 58.2894 -62.6556 177.8265 -121.756 117.3681 -2.1105 57.0678 -63.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 742.9445100000008 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 7.3696 -0.1660 -0.3607 7.3803 -219.9183 -248.5302 -224.5750 -8.5640 -5.6028 6.4616 11.0896 -17.5224 6.4328 -8.5640 -5.6028 6.4616 373.1024 -53.1645 48.6393 137.9208 114.4694 99.8119 -2.4573 18.9148 64.4383 10.5806 -14693.1771 -7231.2221 -2044.2066 -1036.9419 -62.5548 -358.2254 396.5918 -166.3507 250.4194 -3653.0177 -2803.9576 -1463.8636 -91.6226 -255.8657 -93.3829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742.9445100000008 AuxInfo=1/0/N:25,28,29,30,31,14,22,23,13,26,27,12,17,20,19,18,15,16,21,24,3,2,1,9,10,11,7,8,5,4,6/E:(2,3)(4,5)(7,8)(10,11)(14,15)(17,18)(21,22)(25,26)(27,28)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s12;s12;s10;s11;;s1s15s16;s2s16s17;s3s15s17;s5s9s17;s10;s11;s4s6s12;s14;s7s10;s8s11;s22;s23;s26;s27;s12;s13;s13;s14;s14;s9;s22;s22;s23;s23;s25;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0992705 0.0612052 0.0427298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27730 NPrTT= 137710 LenC2= 22605 LenP2D= 66725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 365 RedAO= T EigKep= 2.83D-04 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 1 1 -1349.93090785626 -1348.69664694124 1.234260915015 -1349.74550180250 -1.048854861259 -1348.40427458596 1.341227216543 -1350.56092209726 -2.156647511300 -1350.58067122856 -0.019749131304 -1350.62837714254 -0.047705913978 -1350.63137618441 -0.002999041869 -1350.63165968353 -0.000283499122 -1350.63169763783 -0.000037954303 -1350.63171165220 -0.000014014361 -1350.63171239072 -0.000000738525 -1350.63171265716 -0.000000266445 -1350.63171276620 -0.000000109032 -1350.63171284067 -0.000000074477 -1350.63171287723 -0.000000036553 -1350.63171288538 -0.000000008149 -1350.63171288584 -0.000000000466 -1350.63171288583 0.000000000011 -1350.63171288574 0.000000000090 -1350.63171289 20 1.322005898008e+03 -9.402040100288e+03 3.597063393769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 422719 IEndB= 422719 NGot= 402653184 MDV= 402380696 LenX= 402380696 LenY= 402247030 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. 2.89942864e+00 -6.52946009e-02 -1.41918228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 53 53 53 8 8 8 8 8 7 7 7 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 -0.009219170 0.006327078 -0.000547407 -0.094269572 -0.001068173 0.021768898 -0.003324420 -0.012981496 0.000761350 0.100165876 0.038021586 -0.011897434 0.021165673 -0.014570160 0.068827534 0.043413254 -0.015670170 -0.062104476 -0.062417863 -0.037468403 0.001440474 0.000658361 0.073290696 -0.004970536 0.003626425 0.003393813 0.006983665 0.005986526 0.002536035 0.001038146 -0.001776367 -0.006423385 0.001556928 -0.009114788 -0.002854691 0.012697348 -0.003137998 -0.017894931 0.000485834 0.005743132 -0.010062959 0.001090652 -0.015717384 -0.017736668 -0.001915877 -0.006012415 0.016605955 -0.005503213 0.013633909 -0.009478453 -0.001512837 0.002707728 0.002461685 0.001994716 -0.015711458 0.005985215 0.004381482 -0.001852679 0.001864637 0.002378101 -0.011371634 0.006203195 -0.072807463 -0.000462660 -0.011388902 -0.005156418 -0.007453072 0.006145794 -0.007986496 -0.026948513 0.014641681 0.049014673 0.006602088 0.003017769 0.005968682 0.049273858 0.026111708 0.012729966 -0.005191681 -0.055068066 0.017351878 -0.006695852 0.004669562 0.001851639 0.007024403 0.001838436 0.003815728 0.003398485 0.001897367 -0.018137104 0.003434578 -0.005139614 -0.017107834 0.010096650 -0.004875052 -0.015261428 -0.000975121 0.008800017 -0.005744216 -0.002252269 0.001961952 0.003520839 -0.002552709 0.002856784 -0.001939635 -0.001359386 0.000946089 -0.000418586 -0.006098121 -0.000725713 -0.001932674 0.005883596 0.007835427 -0.001367729 -0.002593485 0.002074932 -0.003538694 0.003375055 0.000687662 -0.002571171 0.003255130 -0.009425555 -0.000243645 -0.003890875 0.000833576 0.002954992 0.003902265 -0.001504129 0.001016549 0.001002502 0.004572220 -0.004588003 -0.000739011 -0.003227095 0.005821222 -0.001893534 -0.000869635 -0.002075957 0.004486495 0.003762716 0.001174273 -0.003452610 0.003033954 0.005125486 0.000899538 0.002326386 -0.002254717 0.000096830 -0.005092324 0.001409008 0.004560562 -0.000215052 0.002129609 0.001076345 0.002432958 0.000777318 -0.002145835 -0.000853630 0.003083794 -0.002809317 -0.003512264 0.001671020 0.001582525 -0.002560717 0.001576117 -0.000424370 0.002608932 0.002705286 0.004812382 -0.009078581 0.002480345 0.100165876 0.019299482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.73897202756 -1350.73898116147 -0.000009133912 -1350.73898112105 0.000000040427 -1350.73898117932 -0.000000058272 -1350.73898118692 -0.000000007599 -1350.73898118855 -0.000000001635 -1350.73898118858 -0.000000000022 -1350.73898118861 -0.000000000031 -1350.73898119 8 1.320432334923e+03 -9.238338049283e+03 3.516073293574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 422719 IEndB= 422719 NGot= 402653184 MDV= 402380696 LenX= 402380696 LenY= 402247030 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 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2017-11-14T10:00:09.000+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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.03791 0.96150 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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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.03925 0.96179 0.76213 1.03297 1.02153 0.38847 0.73342 0.78810 0.02065 0.03791 0.03372 1.03873 0.96209 0.83279 0.93524 1.05304 0.48646 0.61144 0.82853 0.03297 0.02986 0.03421 1.03861 0.96328 1.07634 0.68810 1.05711 0.79155 0.29111 0.83041 0.03980 0.01298 0.02955 1.13238 0.85934 0.95457 0.89652 1.23182 1.05476 1.15613 0.47384 0.27881 0.37047 1.13254 0.85915 0.97596 0.86832 1.25493 1.06495 1.04871 0.41382 0.37313 0.21764 1.13253 0.85918 0.97398 0.85729 1.04470 1.23264 1.10159 0.35385 0.43221 0.26622 1.13252 0.85918 0.97269 0.86839 1.03353 1.02821 1.31351 0.28614 0.32031 0.44339 1.13252 0.85918 0.97243 0.86961 1.04281 1.03559 1.29696 0.38499 0.22570 0.43838 1.15918 0.83114 0.82824 0.69371 0.98445 1.13664 0.98888 0.14190 0.42326 0.12392 1.15918 0.83100 0.81169 0.76065 1.04354 1.08173 0.95729 0.21361 0.28173 0.11164 1.15919 0.83099 0.81199 0.76126 1.16083 0.93641 0.98415 0.39935 0.05335 0.15257 1.17431 0.81404 0.72979 0.57016 0.87813 0.88123 0.87677 0.00804 0.07153 0.10188 1.17430 0.81422 0.72977 0.66336 0.76632 0.89300 0.98325 0.02912 0.12773 0.23935 1.17431 0.81423 0.72432 0.63784 0.83468 0.88697 0.92712 0.04979 0.13972 0.18795 1.17434 0.81392 0.75575 0.34043 0.86321 0.88073 0.83239 -0.23038 -0.29118 0.14242 1.17434 0.81393 0.75567 0.34081 0.90206 0.84024 0.83348 -0.43567 -0.07851 0.13256 1.17431 0.81381 0.75292 0.40646 0.91210 0.89823 0.80230 -0.04866 -0.43074 0.15183 1.17458 0.81363 0.73770 0.79390 0.80142 0.90162 0.80448 0.13253 0.25641 0.30304 1.17455 0.81364 0.73421 0.83425 0.82967 0.87438 0.80913 0.16694 0.25615 0.29530 1.17455 0.81366 0.73403 0.82765 0.91020 0.79218 0.81203 0.27678 0.11809 0.30201 1.17448 0.81392 0.78076 0.30478 0.87327 0.77033 0.85708 0.14028 0.20346 0.05892 1.17435 0.81420 0.73597 0.63826 0.89558 0.92857 0.79632 0.10233 0.16835 0.09471 1.17436 0.81419 0.73644 0.63654 0.88809 0.90899 0.82161 0.14569 0.13069 0.08729 1.17473 0.81388 0.81278 0.25396 0.72683 0.78663 0.89467 0.15228 0.09148 0.11866 1.17423 0.81436 0.72345 0.69518 0.88574 0.90073 0.92322 0.16847 0.17882 0.22721 1.17461 0.81414 0.79312 0.25362 0.81517 0.77398 0.86887 0.08438 0.12046 0.11305 1.17461 0.81414 0.79302 0.25399 0.74690 0.85663 0.85499 0.15581 0.04273 0.11581 1.17424 0.81435 0.72642 0.68675 0.87679 0.90993 0.92420 0.14421 0.18549 0.21899 1.17424 0.81435 0.72588 0.69186 0.90200 0.90695 0.90343 0.16932 0.19013 0.18632 1.17418 0.81424 0.72586 0.72364 0.92068 0.93442 0.88607 0.19641 0.20340 0.18570 1.17418 0.81424 0.72564 0.72536 0.92251 0.92930 0.88902 0.19042 0.20588 0.18927 0.50848 0.21432 0.50794 0.23251 0.51134 0.24685 0.51249 0.27247 0.51264 0.27247 0.48681 0.16178 0.50955 0.22830 0.51469 0.25576 0.51533 0.26092 0.51017 0.22695 0.50993 0.27319 0.51032 0.27213 0.50944 0.24711 0.50893 0.27021 0.50848 0.23442 0.51107 0.27032 0.50896 0.27232 0.50828 0.23239 0.51056 0.26368 0.50557 0.24725 0.50518 0.25030 0.50555 0.22799 0.50584 0.24864 0.50476 0.24895 0.50561 0.22857 0.47120 0.14710 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 53 54 55 56 57 I I I O O O O O N N N 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 0.180083 0.154630 0.181150 -0.408620 -0.209134 -0.254171 -0.257885 -0.258189 -0.311306 -0.252067 -0.250088 -0.105860 -0.420415 -0.376934 0.718361 0.721101 0.567439 -0.719320 -0.788223 -0.761175 0.022724 -0.348642 -0.343887 0.174123 -0.691405 0.188610 0.191376 -0.661370 -0.664464 -0.764607 -0.765814 0.277199 0.259549 0.241815 0.215038 0.214890 0.351410 0.262150 0.229556 0.223743 0.262871 0.216880 0.217548 0.243458 0.220856 0.257095 0.218607 0.218723 0.259330 0.225763 0.247184 0.244523 0.266462 0.245525 0.246290 0.265820 0.381698 0.00000 1.91647333e+00 -2.38235064e-01 -1.19642581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8712 -0.6055 -0.3041 4.9181 -215.4156 -248.1332 -231.3592 -9.8865 -14.7199 1.5847 16.2204 -16.4972 0.2768 -9.8865 -14.7199 1.5847 346.3165 -121.8106 -50.7077 157.9205 68.4200 33.1776 15.3145 22.1751 53.7781 -0.8139 -14984.9587 -8069.2592 -2182.4332 -620.6405 -459.7168 42.4929 265.5673 -189.6858 113.8433 -4000.7216 -2903.4994 -1584.8189 -241.9793 -318.0360 88.3104 0 -1350.7389812 6.333E-9 9.555E-6 12.0594628,-12.2652469,0.2057842,-7.3503758,-10.9439094,1.1781996 C01 [X(C20H26I3N3O5)] 1.9164733 -0.2382351 -0.1196426 @ 0.000000879 0.000001934 -0.000003041 -0.000004160 -0.000000206 -0.000003753 0.000002514 -0.000001537 -0.000004230 0.000016736 0.000013945 -0.000003305 0.000003563 -0.000010708 0.000039812 0.000002533 0.000001168 -0.000012040 0.000002862 -0.000000609 -0.000004128 -0.000009354 0.000002576 0.000003813 -0.000024358 0.000016457 0.000022511 -0.000001619 -0.000003761 0.000005652 0.000024436 0.000006209 -0.000014984 0.000007680 -0.000015053 0.000002428 0.000017580 0.000001316 -0.000000122 -0.000009101 0.000010345 -0.000003635 0.000004079 0.000009758 0.000005208 -0.000002352 0.000001909 0.000003212 -0.000003501 -0.000009586 0.000011352 -0.000014245 -0.000020148 -0.000003321 -0.000013571 0.000003719 0.000008900 0.000004962 0.000001451 -0.000004217 0.000011718 0.000019069 -0.000075593 0.000010366 -0.000000301 -0.000007312 -0.000013087 0.000002349 0.000016836 -0.000014215 -0.000010934 0.000013304 0.000000569 0.000001271 -0.000001252 -0.000007547 0.000000223 -0.000008634 0.000010218 -0.000001192 0.000009346 -0.000008018 -0.000006976 0.000002765 0.000012781 0.000001152 0.000002086 -0.000002410 -0.000000890 0.000002406 -0.000006355 0.000002906 -0.000000358 -0.000004188 0.000000707 -0.000000997 0.000003238 -0.000005576 -0.000003031 -0.000003285 0.000004282 -0.000004409 0.000001631 -0.000001772 -0.000001358 0.000005253 -0.000000378 0.000000633 -0.000000024 -0.000009664 -0.000001799 0.000002676 0.000001936 -0.000003638 0.000000123 -0.000003745 0.000001024 0.000005163 -0.000002566 -0.000000295 -0.000004776 0.000000450 0.000004490 0.000000793 -0.000001845 0.000001354 -0.000000031 0.000000889 -0.000001897 -0.000000694 0.000002001 -0.000000986 0.000001785 -0.000000067 -0.000002633 0.000001289 -0.000000504 -0.000000854 0.000000311 -0.000000367 0.000000333 -0.000001698 -0.000001119 0.000002115 -0.000005572 -0.000004507 0.000003046 -0.000002690 -0.000004319 0.000002868 0.000001141 0.000001280 0.000000717 0.000001735 0.000001435 -0.000002391 0.000000368 0.000003484 -0.000001332 0.000001339 0.000000373 -0.000001498 0.000000499 0.000002104 0.000008224 -0.000001455 -0.000000581 0.000002273 -0.000002509 0.000002214 0.000000333 742.9445100000008 AuxInfo=1/0/N:25,28,29,30,31,14,22,23,13,26,27,12,17,20,19,18,15,16,21,24,3,2,1,9,10,11,7,8,5,4,6/E:(2,3)(4,5)(7,8)(10,11)(14,15)(17,18)(21,22)(25,26)(27,28)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s12;s12;s10;s11;;s1s15s16;s2s16s17;s3s15s17;s5s9s17;s10;s11;s4s6s12;s14;s7s10;s8s11;s22;s23;s26;s27;s12;s13;s13;s14;s14;s9;s22;s22;s23;s23;s25;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000206942 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H26I3N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 742.9445100000008 0 1 AuxInfo=1/0/N:25,28,29,30,31,14,22,23,13,26,27,12,17,20,19,18,15,16,21,24,3,2,1,9,10,11,7,8,5,4,6/E:(2,3)(4,5)(7,8)(10,11)(14,15)(17,18)(21,22)(25,26)(27,28)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s12;s12;s10;s11;;s1s15s16;s2s16s17;s3s15s17;s5s9s17;s10;s11;s4s6s12;s14;s7s10;s8s11;s22;s23;s26;s27;s12;s13;s13;s14;s14;s9;s22;s22;s23;s23;s25;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9723.inp" -scrdir="/scratch/" chk=000206942-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 000206942 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 57 127 127 127 16 16 16 16 16 14 14 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 5 5 5 0 0 0 0 0 2 2 2 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 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| 0.000312 0.000077 0.081643 0.022837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.132961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3051.0933996103 365 833 365 114 114 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 57 57 57 1.00e+00 60 F C20H26I3N3O5 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 0 0 0 0 0 742.9445100000008 AuxInfo=1/0/N:25,28,29,30,31,14,22,23,13,26,27,12,17,20,19,18,15,16,21,24,3,2,1,9,10,11,7,8,5,4,6/E:(2,3)(4,5)(7,8)(10,11)(14,15)(17,18)(21,22)(25,26)(27,28)/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,31.1/rA:57IIIOO1O1O1O1NNNCCCC3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s12;s12;s10;s11;;s1s15s16;s2s16s17;s3s15s17;s5s9s17;s10;s11;s4s6s12;s14;s7s10;s8s11;s22;s23;s26;s27;s12;s13;s13;s14;s14;s9;s22;s22;s23;s23;s25;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0992705 0.0612052 0.0427298 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= 27730 NPrTT= 137710 LenC2= 22605 LenP2D= 66725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 365 RedAO= T EigKep= 2.83D-04 NBF= 365 NBsUse= 365 1.00D-06 EigRej= -1.00D+00 NBFU= 365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 1 1 -1350.03420900811 -1348.22981504141 1.804393966700 -1349.83659883702 -1.606783795611 -1349.55746773016 0.279131106862 -1350.71086460690 -1.153396876743 -1350.70997356187 0.000891045029 -1350.68241159830 0.027561963565 -1350.73745796011 -0.055046361806 -1350.73878157472 -0.001323614607 -1350.73887466126 -0.000093086542 -1350.73888886956 -0.000014208299 -1350.73889008353 -0.000001213969 -1350.73889035193 -0.000000268402 -1350.73889039184 -0.000000039909 -1350.73889039565 -0.000000003808 -1350.73889039616 -0.000000000512 -1350.73889039619 -0.000000000033 -1350.73889039624 -0.000000000052 -1350.73889040 18 1.320432621694e+03 -9.238338769799e+03 3.516073858099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 423319 IEndB= 423319 NGot= 402653184 MDV= 402380096 LenX= 402380096 LenY= 402246430 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. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652245 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 690000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 173 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 7.22D+02 6.75D+00. AX will form 173 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 1.89D+02 3.84D+00. 171 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 7.77D-01 8.48D-02. 171 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 4.69D-04 1.47D-03. 122 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 6.09D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 9.24D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 3.50D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 822 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.971 -8.557 383.716 19.765 2.997 237.395 669.915 -25.768 716.028 71.477 7.814 435.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20052.300S 2017-11-14T11:24:06.000+01:00 -18.83224 -18.78854 -18.75650 -18.74139 -18.74061 -14.04854 -14.04781 -14.04753 -10.05788 -10.02825 -10.01026 -10.00965 -9.99801 -9.99788 -9.99567 -9.99499 -9.99414 -9.96984 -9.95510 -9.94288 -9.94030 -9.93923 -9.92364 -9.90625 -9.90524 -9.89521 -9.88739 -9.88587 -1.03849 -0.96975 -0.95690 -0.95686 -0.95604 -0.88806 -0.87585 -0.86771 -0.81902 -0.76242 -0.74676 -0.73745 -0.70282 -0.70250 -0.68721 -0.67333 -0.67151 -0.66442 -0.65932 -0.64832 -0.63907 -0.59511 -0.58476 -0.58103 -0.57760 -0.57549 -0.56288 -0.54778 -0.53910 -0.49586 -0.49374 -0.48448 -0.47541 -0.46174 -0.45637 -0.44331 -0.43960 -0.43716 -0.42850 -0.42274 -0.41436 -0.40749 -0.40415 -0.40134 -0.39340 -0.39209 -0.39135 -0.38333 -0.38079 -0.37328 -0.37073 -0.36844 -0.36485 -0.36195 -0.35974 -0.35541 -0.35283 -0.35022 -0.34529 -0.34394 -0.34158 -0.32997 -0.32916 -0.32752 -0.32100 -0.31855 -0.31568 -0.31184 -0.30969 -0.30692 -0.30098 -0.29912 -0.29475 -0.25902 -0.25621 -0.25565 -0.25444 -0.25171 -0.24589 -0.24416 -0.23386 -0.22848 -0.22221 -0.21647 -0.20898 -0.20747 -0.11733 -0.09413 -0.09294 -0.07904 -0.07569 -0.07484 -0.04962 -0.03499 -0.03148 0.00246 0.01144 0.02103 0.02631 0.02858 0.03148 0.03417 0.03790 0.04259 0.04948 0.05946 0.07039 0.08062 0.08836 0.09456 0.09559 0.09899 0.10576 0.10932 0.11209 0.11742 0.12261 0.12964 0.13054 0.13511 0.13741 0.13868 0.14469 0.14694 0.15221 0.15344 0.15609 0.15690 0.16094 0.16133 0.16345 0.16602 0.16831 0.16988 0.17180 0.17434 0.17578 0.17963 0.18025 0.18426 0.18639 0.19139 0.19440 0.20400 0.20844 0.20961 0.21088 0.21235 0.21872 0.22910 0.23612 0.24119 0.24891 0.25235 0.25503 0.26000 0.26156 0.26727 0.27046 0.27256 0.27770 0.27963 0.28274 0.28692 0.28992 0.29617 0.29899 0.30167 0.30580 0.31363 0.31938 0.32078 0.32730 0.33471 0.33852 0.34025 0.34979 0.35183 0.35764 0.35778 0.36706 0.37086 0.37783 0.37952 0.38246 0.39697 0.39786 0.40087 0.40715 0.41408 0.41921 0.42864 0.43280 0.43443 0.43937 0.44244 0.44488 0.44787 0.45748 0.45978 0.46569 0.47531 0.47578 0.48003 0.48976 0.49524 0.50168 0.50639 0.51916 0.52376 0.52927 0.53636 0.53961 0.55139 0.56298 0.56826 0.58614 0.60387 0.61545 0.62206 0.63124 0.64340 0.64672 0.65440 0.66115 0.66960 0.68688 0.69206 0.70105 0.72243 0.72991 0.75031 0.76776 0.78171 0.78386 0.79150 0.79683 0.81781 0.81875 0.82788 0.83259 0.83695 0.84066 0.85248 0.86210 0.87108 0.87663 0.88311 0.88874 0.89419 0.90004 0.90198 0.91196 0.92832 0.93576 0.94205 0.95347 0.98494 1.00211 1.00647 1.01501 1.01960 1.02754 1.04517 1.05354 1.05496 1.07059 1.07495 1.08236 1.08595 1.09225 1.09831 1.09924 1.10659 1.11259 1.11558 1.12320 1.13309 1.13779 1.13937 1.14434 1.15620 1.16280 1.17692 1.17930 1.19326 1.24300 1.24956 1.26043 1.29818 1.30690 1.31508 1.33354 1.34655 1.34980 1.37106 1.41382 1.43518 1.50562 1.53420 1.56556 1.59677 1.68114 1.68597 1.71232 1.72345 13.47008 14.28952 14.46420 22.26564 22.36509 22.42066 22.42355 22.51549 22.51726 22.52185 22.53257 22.55499 22.57060 22.58044 22.61904 22.62535 22.64011 22.64165 22.64328 22.65057 22.67237 22.67701 22.82356 31.46709 31.52808 31.56520 41.44519 41.52158 41.54179 41.55240 41.55554 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 53 54 55 56 57 I I I O O O O O N N N 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 0.180023 0.154691 0.181259 -0.408646 -0.209142 -0.254170 -0.257935 -0.258198 -0.311321 -0.252138 -0.250260 -0.105938 -0.420389 -0.376911 0.718515 0.721623 0.567217 -0.719203 -0.788533 -0.761469 0.022780 -0.348720 -0.343822 0.174198 -0.691466 0.188824 0.191423 -0.661374 -0.664499 -0.764661 -0.765840 0.277207 0.259546 0.241813 0.215039 0.214904 0.351421 0.262155 0.229573 0.223720 0.262860 0.216896 0.217562 0.243473 0.220872 0.257096 0.218598 0.218733 0.259325 0.225769 0.247188 0.244531 0.266454 0.245528 0.246285 0.265836 0.381699 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 27 28 29 30 31 I I I O O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.180023 0.154691 0.181259 -0.026947 -0.209142 -0.254170 -0.257935 -0.258198 0.040100 -0.252138 -0.250260 0.171269 0.080970 0.053031 0.718515 0.721623 0.567217 -0.719203 -0.788533 -0.761469 0.022780 0.143008 0.142758 0.174198 -0.013535 0.188824 0.191423 0.035192 0.039328 -0.006489 -0.008192 0.00000 -1.90699286e+00 -2.34126984e-01 2.29438676e-01 4.06970979e+02 -8.55671074e+00 3.83716464e+02 1.97648199e+01 2.99708655e+00 2.37395224e+02 -6.4514 -1.7708 0.0000 0.0001 0.0005 2.0588 14.2048 19.1948 21.7858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8202 19.0878 21.5613 26.8340 31.9419 38.2726 43.0639 46.9340 51.4516 55.5805 56.1804 68.6526 70.6244 83.6722 87.5791 94.0573 95.4056 96.0275 100.5182 102.3757 108.6413 128.2111 130.7144 139.5300 141.4436 161.8612 173.2781 184.2765 188.6094 200.4264 213.5262 220.9179 228.8132 243.5700 255.5353 269.0466 272.4650 292.5050 319.5129 323.1341 344.0000 356.3484 371.4769 382.1612 397.0041 411.8416 452.4205 467.5384 471.7606 477.4649 501.7191 531.6159 554.5539 579.8428 582.0568 600.7863 608.3506 613.9909 618.7509 631.7290 672.8285 675.5764 699.4708 713.5258 732.6756 741.3449 748.3700 762.0014 773.0098 787.3255 804.2296 845.5804 911.3875 911.5604 919.4173 935.6540 988.9294 989.8312 998.8339 1009.4352 1016.9167 1030.5995 1031.0458 1032.8053 1052.5616 1064.9875 1080.2494 1086.8604 1087.7820 1103.6820 1106.6457 1117.0355 1132.1883 1150.4778 1181.2431 1215.8127 1231.6227 1241.0410 1274.8634 1275.9934 1277.6657 1278.9380 1280.6123 1301.2259 1307.1085 1317.7075 1326.2739 1350.3097 1362.9662 1365.1477 1374.4332 1377.4365 1378.1575 1379.4081 1386.1216 1386.9294 1388.2850 1402.2339 1439.8898 1442.0515 1445.7235 1447.2633 1448.7090 1466.0474 1467.2427 1468.6190 1469.6304 1470.1807 1475.7013 1482.4526 1482.7972 1483.7207 1487.8210 1501.7932 1502.9072 1604.1366 1608.3265 1609.9126 1638.0387 2976.8730 2988.3406 2990.5672 2991.0350 2992.3550 2993.4053 3012.7910 3014.5023 3016.6162 3024.4487 3035.4155 3072.7138 3074.2043 3077.8914 3079.2801 3081.0824 3086.1534 3087.4626 3093.6366 3099.4938 3111.7483 3113.9231 3129.7794 3131.4283 3498.2074 3537.0605 6.8089 6.7011 4.8184 5.6060 5.1092 3.9908 4.5376 3.3891 6.0814 1.8572 4.0266 4.7974 4.9041 2.2859 5.2004 4.6996 3.0210 6.0793 3.7198 1.8347 7.3346 3.2239 3.0214 4.5042 4.0308 89.9572 5.2329 4.2648 3.2015 3.0226 1.6402 2.7928 2.4662 2.1892 1.7872 2.3388 2.0392 2.6161 2.9453 5.6777 3.5589 3.5901 3.8663 4.1544 5.7946 5.6842 5.4572 4.1746 3.7794 4.0491 5.1271 6.0695 3.7175 2.3244 3.6100 3.3995 1.4609 1.7528 3.8064 3.4914 8.4105 7.1124 3.1908 4.2260 7.6522 2.0309 2.6291 1.7077 3.5943 1.6426 1.9061 2.6824 2.5429 2.5746 1.8976 3.2727 1.7851 1.7359 1.9325 3.8871 7.0469 2.3172 1.8013 1.6834 2.7368 3.0388 2.8476 2.0935 2.4590 2.8959 2.1019 2.8369 2.0194 2.0653 3.0816 1.8885 1.5849 1.4221 1.3632 2.0627 2.4009 1.9089 2.2169 3.0623 3.1506 3.2603 1.4129 1.3417 1.2937 1.2821 1.2798 1.3830 1.6137 2.4922 1.4795 1.2860 1.8758 1.2073 1.1208 1.1132 1.1297 1.0831 1.0702 1.0503 1.0482 1.0523 1.1112 1.0500 1.0416 1.0858 1.2604 1.3545 1.1114 9.6691 7.4413 8.3621 7.1931 7.2666 7.6868 1.0592 1.0376 1.0363 1.0376 1.0365 1.0374 1.0593 1.0598 1.0758 1.0752 1.0940 1.1037 1.1029 1.0979 1.0998 1.0979 1.0980 1.0974 1.1039 1.0995 1.1025 1.1027 1.0988 1.0989 1.0638 1.0784 0.0008 0.0014 0.0013 0.0024 0.0031 0.0034 0.0050 0.0044 0.0095 0.0034 0.0075 0.0133 0.0144 0.0094 0.0235 0.0245 0.0162 0.0330 0.0221 0.0113 0.0510 0.0312 0.0304 0.0517 0.0475 1.3886 0.0926 0.0853 0.0671 0.0715 0.0441 0.0803 0.0761 0.0765 0.0688 0.0997 0.0892 0.1319 0.1772 0.3493 0.2481 0.2686 0.3143 0.3575 0.5381 0.5680 0.6581 0.5377 0.4956 0.5439 0.7604 1.0107 0.6736 0.4605 0.7206 0.7229 0.3186 0.3893 0.8586 0.8209 2.2433 1.9126 0.9198 1.2677 2.4202 0.6576 0.8676 0.5842 1.2654 0.5999 0.7264 1.1300 1.2445 1.2605 0.9451 1.6880 1.0286 1.0021 1.1359 2.3336 4.2936 1.4501 1.1282 1.0580 1.7865 2.0307 1.9578 1.4570 1.7143 2.0784 1.5166 2.0856 1.5251 1.6106 2.5334 1.6447 1.4165 1.2905 1.3053 1.9787 2.3092 1.8397 2.1421 3.0549 3.1715 3.3354 1.4643 1.4413 1.4160 1.4077 1.4244 1.5460 1.8058 2.7940 1.6748 1.4575 2.1301 1.3986 1.3691 1.3639 1.3912 1.3366 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