Gaussian 09 GINC-KIMIK2024 CBGUSER 000179690 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.23899999999975 0 1 AuxInfo=1/0/N:25,27,19,9,8,11,10,13,12,18,15,24,22,14,26,23,16,17,21,20,4,5,6,7,3,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:57OOO1N2N2NN2CCCCCCCCC3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s10;s11;s1s12;s13;;s1s16;s16;s18;s2s16;s4s5s15;s17;s20;s22s23;s19;s3s23;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s22;s24;s25;s25;s25;s2;s27;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26208.inp" -scrdir="/scratch/" chk=000179690.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179690 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 2 3 4 4 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 22 22 23 23 24 25 25 25 26 27 27 27 14 17 20 53 26 6 21 7 21 7 57 9 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 21 42 43 17 18 20 22 19 44 45 25 46 47 23 24 48 24 26 49 50 51 52 27 54 55 56 1.4675 1.3655 1.3695 1.0058 1.2178 1.3632 1.3667 1.2942 1.4298 1.3686 1.0169 1.5346 1.5346 1.1076 1.1079 1.5341 1.1071 1.1074 1.5323 1.1078 1.1078 1.5334 1.1075 1.109 1.5263 1.1093 1.1096 1.5376 1.1086 1.1082 1.1026 1.1027 1.4831 1.1133 1.114 1.4108 1.4997 1.4087 1.4086 1.5377 1.1121 1.1121 1.5252 1.107 1.1095 1.4101 1.389 1.0838 1.4093 1.4851 1.0987 1.0965 1.0952 1.0966 1.4971 1.1006 1.1006 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 14 20 6 7 4 4 7 5 9 9 9 10 10 28 8 8 8 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 21 21 42 17 17 18 1 1 16 16 16 16 19 19 44 18 18 18 25 25 46 2 2 16 4 4 5 17 17 24 20 20 24 22 22 23 19 19 19 50 50 51 3 3 23 26 26 26 54 54 55 1 2 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 27 27 27 17 53 21 21 7 57 57 6 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 21 42 43 42 43 43 18 20 20 16 22 22 19 44 45 44 45 45 25 46 47 46 47 47 16 23 23 5 15 15 24 48 48 24 26 26 23 49 49 50 51 52 51 52 52 23 27 27 54 55 56 55 56 56 118.5993 111.4099 104.0367 107.6582 111.6553 122.6731 125.6711 108.0031 111.3804 109.8817 109.8317 109.9678 109.9586 105.6636 111.1873 109.9264 109.8788 109.9686 109.8815 105.8613 111.0817 109.7484 109.7702 110.0617 110.0717 105.9803 111.379 110.08 110.0421 109.983 109.9352 105.2456 110.8931 110.7333 110.7286 109.6505 109.5937 105.0815 112.1773 110.1913 109.9139 109.753 108.8235 105.7722 102.436 108.5097 108.4128 113.0567 113.0378 110.8719 111.7618 109.6532 110.1917 109.4733 109.5578 106.0385 121.348 117.2334 121.4162 113.7264 124.5771 121.6964 111.4125 109.5624 110.2297 109.6658 110.2004 105.6046 111.7361 110.1656 108.9888 110.1906 110.0391 105.5287 120.1576 117.1062 122.7353 108.6467 127.0358 124.3165 118.8962 121.3938 119.71 117.3969 125.2804 117.3226 122.0417 120.0645 117.8938 111.6226 112.0294 111.0461 107.4309 107.167 107.2911 120.3657 121.156 118.4783 111.4313 111.465 111.412 105.9102 108.1879 108.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 17 17 17 14 14 53 53 21 21 6 6 21 7 7 4 57 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 42 42 43 43 18 18 20 20 17 17 17 20 20 20 17 17 18 18 1 1 16 16 16 16 16 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 2 2 16 16 17 17 48 48 20 20 26 26 20 20 24 24 3 3 3 23 23 23 1 1 1 1 1 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 14 14 14 17 17 20 20 6 6 21 21 7 21 21 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 12 40 41 16 22 16 23 7 57 5 15 6 4 15 5 5 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 4 5 4 5 4 5 1 22 1 22 19 44 45 19 44 45 2 23 2 23 24 48 24 48 25 46 47 25 46 47 25 46 47 50 51 52 50 51 52 50 51 52 24 26 24 26 23 49 23 49 22 49 22 49 3 27 3 27 54 55 56 54 55 56 179.405 59.6193 -60.8741 -178.7275 1.1516 0.7014 -178.9681 -0.0687 -179.8293 0.0706 -179.5696 0.0071 -0.0505 179.6017 0.0395 179.7914 -179.8164 58.1711 -57.9463 58.073 -63.9395 179.9431 -57.752 -179.7645 64.1181 179.9075 57.9689 -58.1267 -58.0317 -179.9702 63.9342 57.9164 -64.0221 179.8823 179.7795 -57.9545 57.6005 -58.2325 64.0335 179.5885 57.911 -179.823 -64.268 179.9608 57.9979 -58.1518 -58.2833 179.7538 63.6041 58.1706 -63.7922 -179.9419 -179.3045 -56.7043 59.4797 58.3736 -179.0262 -62.8422 -57.0638 65.5364 -178.2796 179.1219 -64.3152 62.6819 -58.2848 58.2782 -174.7247 56.5732 173.1361 -59.8668 72.1202 -166.2979 -49.9433 -50.7279 70.8541 -172.7914 -166.0392 -44.4573 71.8973 84.7216 -94.8656 -36.9641 143.4487 -152.8516 27.5612 -0.5889 179.5281 179.9671 0.084 -86.2431 35.2891 151.0867 93.1777 -145.2901 -29.4925 -179.7328 -0.0825 0.8235 -179.5262 -179.9747 0.1399 -0.1048 -179.9901 -175.9736 -53.1373 62.2027 62.5544 -174.6093 -59.2693 -53.2865 69.5497 -175.1102 -59.2186 61.3118 -178.738 177.9594 -61.5102 58.44 61.9982 -177.4714 -57.5212 179.7593 -0.3147 0.099 -179.975 0.1227 -179.8913 -179.9899 -0.004 -0.1188 179.895 179.9492 -0.037 179.8455 -0.1726 -0.2285 179.7534 -120.7049 121.2099 0.2327 59.3134 -58.7718 -179.749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 342 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= 24753 NPrTT= 124908 LenC2= 16556 LenP2D= 49727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.07D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00259 0.00297 0.00309 0.00316 0.00321 0.00331 0.00343 0.00397 0.00418 0.00438 0.00613 0.00855 0.00995 0.01394 0.01491 0.01644 0.01756 0.01874 0.01947 0.01998 0.02024 0.02057 0.02101 0.02101 0.02157 0.02189 0.03398 0.03433 0.03449 0.03460 0.03490 0.03529 0.03574 0.03747 0.03991 0.04149 0.04648 0.04766 0.04777 0.04786 0.04802 0.04819 0.04857 0.04918 0.05422 0.05456 0.05509 0.05541 0.05569 0.05753 0.05908 0.07394 0.07478 0.08221 0.08273 0.08309 0.08343 0.08367 0.08415 0.08520 0.09467 0.09607 0.11046 0.12107 0.12141 0.12196 0.12229 0.12248 0.12296 0.12376 0.12762 0.12923 0.13491 0.15461 0.15727 0.15974 0.15998 0.16002 0.16008 0.16030 0.16050 0.16074 0.16407 0.19984 0.21335 0.21807 0.21894 0.21914 0.21928 0.21940 0.22018 0.22181 0.22490 0.22568 0.23133 0.23862 0.24104 0.24595 0.24884 0.25007 0.25090 0.25494 0.26277 0.28589 0.28611 0.28955 0.29001 0.29036 0.29102 0.29517 0.29676 0.29861 0.30719 0.31301 0.32224 0.32237 0.32381 0.32439 0.32499 0.32649 0.32654 0.32698 0.32727 0.32741 0.32781 0.32826 0.32830 0.32847 0.32859 0.32870 0.32886 0.32909 0.32955 0.33018 0.33396 0.33413 0.33626 0.33686 0.33851 0.33946 0.34058 0.34133 0.34292 0.34502 0.34847 0.35740 0.36482 0.39126 0.39402 0.41570 0.42470 0.43665 0.44581 0.44879 0.45675 0.46861 0.47529 0.49493 0.50290 0.51555 0.51900 0.58435 0.60677 0.91518 RFO step: Lambda=-2.76676745D-08. 1 2 3 0.00111145 0.00000110 0.00000000 0.00000016 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.79424 2.64679 2.65923 1.87197 2.40353 2.58894 2.59229 2.56451 2.64960 2.62321 1.92656 2.91970 2.92032 2.09706 2.09664 2.92009 2.09845 2.09824 2.92197 2.09780 2.09776 2.91861 2.09727 2.09264 2.89068 2.09187 2.09180 2.94240 2.09475 2.09450 2.09655 2.09643 2.83153 2.08694 2.08930 2.68658 2.87367 2.68598 2.68300 2.94257 2.08496 2.10517 2.91531 2.09520 2.09037 2.70024 2.64765 2.06469 2.68611 2.84181 2.06948 2.09014 2.09206 2.08816 2.87318 2.08680 2.08700 2.08111 2.06702 1.91887 1.77077 1.87670 2.00311 2.14196 2.13805 1.82064 1.97634 1.90743 1.90684 1.90718 1.90767 1.85441 1.97103 1.90805 1.90758 1.91129 1.90732 1.85496 1.96413 1.90526 1.90634 1.91448 1.91343 1.85710 1.96557 1.90988 1.91392 1.90508 1.91736 1.84831 1.95639 1.91829 1.91871 1.90116 1.90058 1.86638 1.98960 1.91779 1.90766 1.90300 1.88101 1.86005 1.86785 1.90844 1.90898 1.94106 1.93843 1.89864 1.98114 1.91112 1.90390 1.88574 1.89634 1.88316 2.10253 2.06027 2.12005 2.01182 2.15776 2.11361 1.97529 1.89900 1.94518 1.89079 1.90768 1.84019 1.96015 1.92358 1.88704 1.91905 1.91731 1.85339 2.08054 2.06628 2.13636 1.95355 2.15779 2.17178 2.07657 2.11576 2.09086 2.03905 2.20930 2.03484 2.14047 2.11197 2.03074 1.93626 1.94473 1.94150 1.87802 1.88093 1.87953 2.08217 2.08619 2.11482 1.93690 1.93561 1.89554 1.84538 1.92599 1.92449 3.13754 1.03324 -1.04419 -3.11922 0.02482 0.03186 -3.11414 -0.00279 -3.13214 0.00273 -3.12669 0.00006 -0.00185 3.12746 0.00179 3.13116 -3.13105 1.01966 -1.00400 1.02176 -1.11071 -3.13437 -1.00048 -3.13295 1.12657 -3.13348 1.01981 -1.00416 -1.00297 -3.13286 1.12635 1.01960 -1.11029 -3.13426 -3.12813 -1.00597 1.01430 -0.99747 1.12468 -3.13823 1.02786 -3.13317 -1.11290 -3.12823 1.03806 -1.01177 -1.00356 -3.12046 1.11289 1.02966 -1.08724 -3.13707 -3.12641 -0.98448 1.05087 1.03190 -3.10936 -1.07400 -0.98759 1.15434 -3.09349 -3.13541 -1.05202 1.06522 -1.00868 1.07472 -3.09123 1.02092 3.10431 -1.06164 1.19375 -2.98066 -0.92342 -0.95624 1.15254 -3.07340 -2.96871 -0.85993 1.19731 1.69904 -1.42887 -0.42397 2.73130 -2.46276 0.69252 -0.01372 3.12550 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-0.00002 0.00005 0.00003 -0.00002 -0.00006 0.00000 0.00001 -0.00004 0.00008 -0.00004 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00008 -0.00006 0.00002 -0.00006 0.00004 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00014 -0.00001 0.00003 0.00004 -0.00001 0.00010 -0.00099 -0.00107 -0.00103 0.00108 0.00126 -0.00056 -0.00032 0.00023 0.00006 -0.00008 -0.00020 0.00022 -0.00009 0.00003 -0.00030 -0.00012 -0.00021 -0.00018 -0.00017 -0.00018 -0.00014 -0.00014 -0.00020 -0.00016 -0.00016 0.00018 0.00014 0.00018 0.00015 0.00011 0.00014 0.00016 0.00012 0.00015 0.00011 0.00005 0.00008 0.00007 0.00001 0.00005 0.00007 0.00001 0.00004 -0.00008 -0.00010 -0.00013 -0.00007 -0.00008 -0.00011 -0.00006 -0.00008 -0.00011 -0.00031 -0.00025 -0.00022 -0.00026 -0.00020 -0.00017 -0.00028 -0.00021 -0.00018 -0.00030 -0.00029 -0.00030 -0.00030 -0.00029 -0.00030 -0.00028 -0.00027 -0.00028 0.00036 0.00033 0.00035 0.00031 0.00028 0.00030 0.00028 0.00025 0.00026 -0.00041 -0.00055 -0.00043 -0.00057 -0.00040 -0.00054 0.00032 0.00014 0.00030 0.00012 0.00034 0.00031 0.00031 0.00036 0.00033 0.00033 0.00009 -0.00017 0.00007 -0.00019 -0.00018 -0.00014 0.00002 0.00005 -0.00013 -0.00015 -0.00013 -0.00009 -0.00011 -0.00010 -0.00011 -0.00013 -0.00011 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 -0.00018 -0.00019 0.00007 0.00007 -0.00012 -0.00006 -0.00015 -0.00010 0.00007 0.00002 0.00008 0.00003 -0.00072 -0.00075 -0.00073 -0.00075 0.00086 0.00091 0.00077 0.00088 0.00093 0.00080 2.79431 2.64678 2.65920 1.87196 2.40353 2.58900 2.59231 2.56458 2.64955 2.62321 1.92657 2.91970 2.92033 2.09706 2.09664 2.92008 2.09845 2.09825 2.92195 2.09780 2.09776 2.91865 2.09727 2.09263 2.89068 2.09187 2.09180 2.94240 2.09475 2.09449 2.09655 2.09644 2.83157 2.08693 2.08931 2.68656 2.87370 2.68596 2.68304 2.94258 2.08498 2.10516 2.91530 2.09521 2.09037 2.70022 2.64764 2.06469 2.68610 2.84190 2.06948 2.09015 2.09207 2.08817 2.87320 2.08680 2.08698 2.08111 2.06700 1.91887 1.77082 1.87666 2.00300 2.14204 2.13808 1.82072 1.97633 1.90742 1.90686 1.90717 1.90768 1.85442 1.97105 1.90802 1.90759 1.91127 1.90734 1.85496 1.96415 1.90525 1.90631 1.91450 1.91343 1.85709 1.96559 1.90985 1.91393 1.90504 1.91737 1.84834 1.95638 1.91829 1.91872 1.90117 1.90054 1.86641 1.98956 1.91782 1.90764 1.90306 1.88097 1.86007 1.86786 1.90840 1.90899 1.94114 1.93839 1.89862 1.98118 1.91115 1.90388 1.88568 1.89634 1.88317 2.10249 2.06035 2.12001 2.01183 2.15780 2.11355 1.97533 1.89897 1.94516 1.89076 1.90769 1.84022 1.96015 1.92358 1.88703 1.91903 1.91732 1.85341 2.08051 2.06637 2.13630 1.95357 2.15773 2.17182 2.07656 2.11577 2.09086 2.03907 2.20934 2.03477 2.14049 2.11196 2.03074 1.93626 1.94474 1.94149 1.87800 1.88094 1.87954 2.08214 2.08627 2.11478 1.93676 1.93560 1.89557 1.84542 1.92598 1.92459 3.13655 1.03217 -1.04522 -3.11814 0.02608 0.03130 -3.11445 -0.00256 -3.13208 0.00266 -3.12689 0.00028 -0.00194 3.12749 0.00150 3.13104 -3.13126 1.01949 -1.00417 1.02158 -1.11085 -3.13451 -1.00068 -3.13311 1.12642 -3.13330 1.01996 -1.00398 -1.00282 -3.13275 1.12650 1.01976 -1.11017 -3.13411 -3.12802 -1.00592 1.01438 -0.99740 1.12469 -3.13819 1.02793 -3.13316 -1.11286 -3.12831 1.03796 -1.01190 -1.00363 -3.12054 1.11278 1.02959 -1.08732 -3.13718 -3.12672 -0.98473 1.05066 1.03164 -3.10955 -1.07417 -0.98786 1.15413 -3.09367 -3.13571 -1.05231 1.06492 -1.00898 1.07443 -3.09153 1.02064 3.10404 -1.06192 1.19411 -2.98032 -0.92307 -0.95593 1.15282 -3.07311 -2.96843 -0.85968 1.19757 1.69863 -1.42942 -0.42440 2.73074 -2.46316 0.69198 -0.01340 3.12564 -3.12759 0.01145 -1.66035 0.44240 2.46421 1.45288 -2.72755 -0.70574 3.12587 -0.01139 0.01197 -3.12529 3.13328 -0.00716 -0.00554 3.13721 -3.12404 -0.97790 1.04088 1.05173 -3.08531 -1.06653 -0.94499 1.20115 -3.06325 -1.02769 1.06436 -3.12128 3.10680 -1.08434 1.01320 1.07314 -3.11800 -1.02046 -3.13208 0.01135 0.00521 -3.13454 -0.00096 -3.14018 3.13950 0.00028 0.00114 3.14047 3.14109 -0.00277 -3.13705 0.00608 0.00637 -3.13368 -2.13009 2.10743 -0.01011 1.00996 -1.03571 3.12995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.005346 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.774215e-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 1 2 2 3 4 4 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 22 22 23 23 24 25 25 25 26 27 27 27 14 17 20 53 26 6 21 7 21 7 57 9 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 21 42 43 17 18 20 22 19 44 45 25 46 47 23 24 48 24 26 49 50 51 52 27 54 55 56 1.4787 1.4006 1.4072 0.9906 1.2719 1.37 1.3718 1.3571 1.4021 1.3881 1.0195 1.545 1.5454 1.1097 1.1095 1.5452 1.1105 1.1103 1.5462 1.1101 1.1101 1.5445 1.1098 1.1074 1.5297 1.107 1.1069 1.5571 1.1085 1.1084 1.1094 1.1094 1.4984 1.1044 1.1056 1.4217 1.5207 1.4214 1.4198 1.5571 1.1033 1.114 1.5427 1.1087 1.1062 1.4289 1.4011 1.0926 1.4214 1.5038 1.0951 1.1061 1.1071 1.105 1.5204 1.1043 1.1044 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 14 20 6 7 4 4 7 5 9 9 9 10 10 28 8 8 8 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 21 21 42 17 17 18 1 1 16 16 16 16 19 19 44 18 18 18 25 25 46 2 2 16 4 4 5 17 17 24 20 20 24 22 22 23 19 19 19 50 50 51 3 3 23 26 26 26 54 54 55 1 2 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 27 27 27 17 53 21 21 7 57 57 6 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 21 42 43 42 43 43 18 20 20 16 22 22 19 44 45 44 45 45 25 46 47 46 47 47 16 23 23 5 15 15 24 48 48 24 26 26 23 49 49 50 51 52 51 52 52 23 27 27 54 55 56 55 56 56 118.4313 109.9432 101.4574 107.5273 114.7698 122.7253 122.501 104.315 113.2359 109.2878 109.2538 109.2736 109.3015 106.2499 112.9318 109.3232 109.2961 109.5087 109.2816 106.2814 112.5364 109.1631 109.2252 109.6916 109.6312 106.4041 112.619 109.4278 109.6594 109.1531 109.8569 105.9004 112.0928 109.9102 109.9337 108.9282 108.8951 106.9359 113.9959 109.8815 109.301 109.0341 107.7738 106.573 107.0201 109.3454 109.3762 111.2148 111.064 108.7842 113.5107 109.4992 109.0855 108.0449 108.6523 107.8971 120.4662 118.0446 121.4701 115.2686 123.6305 121.1008 113.1757 108.8049 111.4503 108.3344 109.3022 105.4353 112.3086 110.2131 108.1196 109.9534 109.854 106.1916 119.2059 118.3894 122.4042 111.9302 123.6322 124.4335 118.9785 121.224 119.7975 116.8288 126.5835 116.5876 122.6399 121.007 116.3529 110.9394 111.4248 111.24 107.6024 107.7691 107.6893 119.2995 119.53 121.1704 110.9762 110.9024 108.6066 105.7325 110.351 110.2651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 17 17 17 14 14 53 53 21 21 6 6 21 7 7 4 57 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 42 42 43 43 18 18 20 20 17 17 17 20 20 20 17 17 18 18 1 1 16 16 16 16 16 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 2 2 16 16 17 17 48 48 20 20 26 26 20 20 24 24 3 3 3 23 23 1 1 1 1 1 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 14 14 14 17 17 20 20 6 6 21 21 7 21 21 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 12 40 41 16 22 16 23 7 57 5 15 6 4 15 5 5 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 4 5 4 5 4 5 1 22 1 22 19 44 45 19 44 45 2 23 2 23 24 48 24 48 25 46 47 25 46 47 25 46 47 50 51 52 50 51 52 50 51 52 24 26 24 26 23 49 23 49 22 49 22 49 3 27 3 27 54 55 56 54 55 179.7679 59.2001 -59.8279 -178.718 1.4219 1.8256 -178.4268 -0.16 -179.4582 0.1567 -179.1463 0.0033 -0.106 179.1903 0.1026 179.4025 -179.396 58.4225 -57.5247 58.5426 -63.6389 -179.5861 -57.3234 -179.5049 64.5479 -179.5352 58.431 -57.5342 -57.4658 -179.4997 64.5351 58.4189 -63.615 -179.5801 -179.2284 -57.6379 58.1151 -57.151 64.4395 -179.8075 58.8921 -179.5174 -63.7644 -179.2341 59.4763 -57.9702 -57.4999 -178.7894 63.7641 58.9951 -62.2944 -179.7409 -179.1301 -56.4066 60.2106 59.1235 -178.153 -61.5358 -56.5845 66.1389 -177.2439 -179.646 -60.2762 61.0325 -57.7931 61.5767 -177.1146 58.4942 177.864 -60.8273 68.3967 -170.7791 -52.9078 -54.7886 66.0356 -176.0931 -170.0945 -49.2703 68.601 97.3476 -81.8684 -24.2918 156.4922 -141.1056 39.6784 -0.786 179.078 -179.215 0.6491 -95.151 25.3296 141.1707 83.2233 -156.2961 -40.4551 179.094 -0.643 0.6816 -179.0553 179.5342 -0.4018 -0.3181 179.7459 -178.9872 -56.0211 59.6457 60.2651 -176.7689 -61.1021 -54.1375 68.8285 -175.5047 -58.8847 60.9816 -178.8386 178.0033 -62.1304 58.0493 61.484 -178.6497 -58.4699 -179.4445 0.661 0.2945 -179.6 -0.0482 -179.9154 179.8887 0.0215 0.0613 179.9343 179.9666 -0.1604 -179.6985 0.3909 0.4067 -179.5038 -122.0943 120.6948 -0.6233 57.816 -59.3949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.23899999999975 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AuxInfo=1/0/N:25,27,19,9,8,11,10,13,12,18,15,24,22,14,26,23,16,17,21,20,4,5,6,7,3,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:57OOO1N2N2NN2CCCCCCCCC3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s10;s11;s1s12;s13;;s1s16;s16;s18;s2s16;s4s5s15;s17;s20;s22s23;s19;s3s23;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s22;s24;s25;s25;s25;s2;s27;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155629 0.0366415 0.0346078 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= 296 297 297 298 299 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 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= 24753 NPrTT= 124908 LenC2= 16232 LenP2D= 48806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.27D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 297 297 298 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1222.57057430166 -1222.02988251732 0.540691784348 -1220.65865792367 1.371224593647 -1222.96772353889 -2.309065615225 -1223.10640208863 -0.138678549733 -1223.12266246352 -0.016260374889 -1223.13966013946 -0.016997675939 -1223.14068562475 -0.001025485294 -1223.14081540963 -0.000129784878 -1223.14083655390 -0.000021144273 -1223.14084460950 -0.000008055598 -1223.14088679406 -0.000042184565 -1223.14087372828 0.000013065788 -1223.14089352363 -0.000019795352 -1223.14089374611 -0.000000222477 -1223.14089417179 -0.000000425680 -1223.14089422674 -0.000000054959 -1223.14089422963 -0.000000002882 -1223.14089422970 -0.000000000077 -1223.14089422970 0.000000000006 -1223.14089423 20 1.218294481742e+03 -7.322941904087e+03 2.645284783812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 2.46546584e+00 3.92501112e-01 -2.72139144e-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 8 8 8 7 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 1 1 1 1 0.011878677 0.002567727 -0.003260068 -0.006689602 0.029689874 -0.022286143 -0.022898397 -0.056325090 0.047837541 0.003738486 -0.025417746 0.007197861 -0.013949564 -0.040050754 -0.023369105 -0.002674954 -0.017410214 -0.002964054 0.008340648 0.061993282 0.012711851 -0.000265678 -0.003832716 0.003424610 0.001027290 0.004262513 -0.003478410 0.000899807 0.003270605 -0.002768336 0.000847897 -0.000297713 0.003378799 0.001388063 -0.004197133 0.003310912 -0.002271475 -0.005131673 -0.000202260 0.000549262 0.013100151 -0.010340499 0.011969767 -0.010432932 -0.004480301 -0.005321945 -0.007465206 0.001512543 -0.011580457 0.003583044 -0.001432884 0.004324493 -0.005159545 -0.005044324 0.002495580 0.002647863 0.004930958 0.009565973 -0.005257592 0.002796682 0.008552936 0.025730578 0.004524899 0.004608705 -0.002118066 0.001433010 0.002800911 -0.005640991 0.004572456 -0.004385845 -0.007736804 0.006657342 0.003532901 0.005516433 0.001473557 0.016898763 0.044645959 -0.037792704 -0.018170146 0.008877453 -0.004859206 -0.000334530 -0.001393131 -0.001050099 0.000027170 0.000498835 0.001547551 -0.000302411 -0.001415661 -0.001493517 0.000161207 0.001200159 0.001407139 0.000499789 0.000943795 0.001087654 0.000145341 -0.001028078 -0.001243394 -0.000057439 -0.001648784 -0.001058810 -0.000475455 -0.000627201 0.000887577 -0.001119860 -0.003023407 0.001687623 -0.001024958 -0.002358826 0.002760877 0.000572067 0.000999595 -0.000433534 -0.000600258 0.000260949 -0.001418020 0.002528735 -0.004574826 0.001164021 0.003092550 -0.002568561 0.003691462 -0.002402778 0.004241332 0.001137236 -0.000928422 0.002040598 0.005907949 -0.003348685 0.002872484 0.002502933 0.001865137 0.002727477 -0.002564498 -0.001508617 0.000078177 -0.000280090 -0.001281610 -0.000877965 -0.002268702 0.004296709 -0.003863033 0.002542701 -0.001204807 0.002503156 -0.001837047 0.004657567 -0.002705947 -0.003397949 -0.006009514 0.001386599 -0.004443166 0.001621570 0.005111437 0.002717671 -0.005004032 -0.008468650 0.007610335 0.001238680 0.000635755 -0.001582343 0.001301596 0.001580072 -0.000524302 -0.001544818 -0.004713190 0.003976798 -0.000072017 0.002775529 -0.000518784 0.061993282 0.011335104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.16110563168 -1223.16119853162 -0.000092899945 -1223.16120009712 -0.000001565494 -1223.16120065362 -0.000000556508 -1223.16120128710 -0.000000633472 -1223.16120130036 -0.000000013264 -1223.16120130202 -0.000000001663 -1223.16120130197 0.000000000050 -1223.16120130198 -0.000000000010 -1223.16120130 9 1.217207992694e+03 -7.249952906336e+03 2.609469016276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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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-14.047682 -9.980752 -9.977974 -9.974403 -9.973555 -9.961404 -9.920883 -9.918960 -9.911267 -9.910030 -9.907667 -9.906366 -9.905913 -9.904780 -9.903106 -9.902829 -9.896111 -9.894807 -9.891981 -9.889776 -9.875395 -1.064563 -0.980425 -0.975950 -0.925267 -0.886052 -0.826102 -0.784115 -0.744055 -0.733669 -0.728407 -0.703393 -0.685909 -0.681483 -0.658398 -0.644207 -0.636912 -0.622269 -0.612093 -0.580128 -0.562484 -0.553554 -0.543195 -0.534375 -0.527213 -0.520785 -0.518373 -0.499566 -0.486068 -0.463716 -0.452258 -0.448432 -0.437224 -0.431665 -0.416581 -0.413347 -0.407205 -0.399463 -0.392338 -0.389372 -0.387967 -0.380287 -0.373170 -0.371527 -0.364948 -0.356593 -0.349440 -0.346664 -0.344700 -0.338925 -0.337204 -0.334497 -0.327227 -0.326908 -0.321113 -0.312600 -0.307425 -0.306610 -0.305368 -0.301469 -0.297580 -0.296629 -0.292179 -0.290032 -0.289057 -0.285390 -0.281128 -0.278586 -0.274266 -0.263512 -0.262387 -0.252802 -0.205805 -0.198389 -0.183968 -0.089698 -0.073884 -0.033170 -0.032898 0.007926 0.019889 0.033519 0.045781 0.071569 0.074950 0.083787 0.085271 0.088869 0.102351 0.106043 0.107862 0.110868 0.114475 0.115547 0.118972 0.121831 0.126608 0.130601 0.132591 0.136138 0.141674 0.145637 0.147071 0.150014 0.154989 0.157656 0.158798 0.162036 0.166933 0.169596 0.170543 0.173425 0.179374 0.180956 0.185114 0.187282 0.189553 0.190927 0.194826 0.198590 0.200577 0.203116 0.205924 0.214874 0.218697 0.223517 0.229129 0.230787 0.236993 0.238514 0.245978 0.250256 0.253508 0.257118 0.260543 0.268675 0.270107 0.274145 0.288232 0.289370 0.292604 0.295975 0.298334 0.301188 0.310839 0.313653 0.316077 0.319042 0.322915 0.327974 0.332232 0.333942 0.342777 0.346883 0.348416 0.354560 0.358302 0.360155 0.371082 0.375269 0.377457 0.384878 0.386790 0.391414 0.393941 0.401233 0.407189 0.410172 0.412520 0.420739 0.425309 0.430897 0.435239 0.441711 0.445084 0.447702 0.459861 0.467533 0.470790 0.473212 0.477355 0.479980 0.485122 0.488578 0.497619 0.505195 0.507856 0.513343 0.528496 0.533435 0.536503 0.543686 0.551707 0.554082 0.566363 0.569345 0.576500 0.591015 0.598954 0.609852 0.615308 0.630125 0.641037 0.646547 0.667252 0.698232 0.711197 0.732549 0.747887 0.754743 0.757486 0.769704 0.786516 0.801387 0.814707 0.836452 0.841065 0.845241 0.864804 0.882775 0.889906 0.901390 0.906006 0.915681 0.929855 0.941929 0.949088 0.961863 0.966738 0.974828 0.979847 0.983585 0.990548 0.992371 1.010247 1.016119 1.022978 1.047978 1.057418 1.065472 1.069767 1.073117 1.080793 1.085477 1.092450 1.098150 1.102042 1.115724 1.118863 1.129822 1.136204 1.140662 1.152616 1.158085 1.166152 1.179752 1.196956 1.208355 1.214916 1.227210 1.240254 1.265767 1.268725 1.278380 1.297284 1.306360 1.321592 1.368966 1.391201 1.402535 1.427958 1.453442 1.497231 1.541390 1.685196 1.731009 1.812283 22.299161 22.425894 22.490262 22.522842 22.539127 22.545130 22.574603 22.584549 22.609243 22.620490 22.641900 22.644357 22.652811 22.661669 22.663335 22.675318 22.685107 22.695906 22.744655 22.799491 31.272321 31.394133 31.450193 31.488938 41.520128 41.562171 41.563548 29.115884 29.116355 29.117400 22.044364 22.048339 22.047296 22.045981 15.953403 15.955400 15.955406 15.957087 15.958585 15.956844 15.953267 15.956944 15.953214 15.953924 15.953649 15.958221 15.956876 15.958230 15.958852 15.958090 15.958045 15.957776 15.957682 15.954439 1.925246 2.553853 2.536647 2.605610 2.285205 2.043997 1.606262 1.370943 1.432104 1.416126 1.515856 1.612586 1.612775 1.541095 1.559848 1.955175 1.520106 1.612165 1.689371 1.639391 1.666988 1.564956 1.344158 1.385691 1.278364 1.558201 1.545199 1.500089 1.635570 1.241858 0.974218 1.497896 1.069958 1.328252 1.158489 1.157641 1.104110 1.236918 1.096871 1.258680 1.204327 1.200134 1.101170 1.314526 1.404058 1.287617 1.354293 1.488707 1.382326 1.521162 1.796261 1.658318 1.538003 1.434800 1.496686 1.250840 1.296225 1.248353 1.680875 1.776919 1.550562 1.214293 1.226628 1.135650 1.654012 1.107925 1.765537 1.951842 1.647773 1.733344 2.149082 1.608836 1.774048 2.348847 2.307018 1.868783 1.632145 2.041382 1.834890 1.636205 1.665236 1.981405 0.995828 1.184313 1.344973 1.097470 1.101252 1.431760 1.428037 1.181067 1.394539 1.234565 2.027052 1.266853 1.664628 1.438120 1.304632 1.361518 1.421435 1.512769 1.298639 1.465719 1.506552 1.350813 1.289350 1.251348 1.365200 1.317880 1.119799 1.223549 1.288560 1.299644 1.748555 1.366652 1.391480 1.206933 1.478828 1.454450 1.437613 1.197258 1.598005 1.542587 1.779372 1.655255 1.651888 1.509161 1.538879 1.549193 1.661658 1.562948 1.344251 1.550322 1.428578 1.553676 1.649956 1.294293 1.620829 1.363101 1.202095 1.350885 1.609036 1.165024 1.444564 1.631588 1.407918 1.664737 1.492328 1.435515 1.598631 1.616866 1.644894 1.469236 1.714066 2.094689 1.882600 1.656379 1.904658 2.116027 2.064745 1.720900 1.893386 1.813088 1.979354 1.870791 2.305830 2.098431 2.201067 2.319032 2.458425 2.142822 2.172690 2.114553 2.159569 1.733302 2.031921 2.129580 1.894172 2.255202 2.375850 2.645716 2.569499 2.025120 2.563711 2.134339 2.595284 1.866563 2.122972 2.056841 1.644982 1.879709 1.836802 2.072429 2.038612 1.796123 1.825243 1.904092 1.975295 2.117539 2.229049 3.241619 2.078875 2.174982 2.179655 1.971848 2.053544 2.276731 2.086279 2.369350 2.395569 2.470110 2.344770 2.623776 2.808257 2.720223 2.826859 2.826189 2.786038 2.736024 2.601825 2.881126 2.741454 2.921131 2.783141 2.921617 2.985357 2.969342 3.002321 3.036109 2.922536 2.905125 2.600980 2.833455 2.715688 2.859059 2.888248 3.017083 2.712040 2.675103 2.799219 2.889938 2.827370 2.864234 2.760875 2.574322 2.684285 2.672989 2.636767 2.623349 2.752711 2.775207 2.694312 2.845976 2.585919 2.588671 2.889497 2.829759 2.792994 2.748492 2.994935 2.960644 3.322716 2.968483 2.922210 3.228313 2.834470 3.166575 3.225588 3.933340 2.911156 2.944933 3.031623 3.061899 2.928494 5.100222 5.082745 5.366428 57.412052 57.413629 57.411809 57.414848 57.412302 57.411882 57.406533 57.411323 57.408706 57.404330 57.391339 57.387489 57.386039 57.380249 57.384232 57.376129 57.374460 57.394084 57.400704 57.385470 80.112366 80.068589 80.058247 80.051401 105.845244 105.844163 105.842327 1.217207992694D+03 PT12113.800S Sat Oct 7 11:13:03 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13227 0.85937 0.94158 0.89878 0.99896 1.20542 1.25067 0.16683 0.37758 0.42077 1.13227 0.85944 0.94603 0.89646 1.18083 1.11558 1.17512 0.38785 0.33126 0.39110 1.13243 0.85925 0.97113 0.84155 1.32247 1.06533 1.02072 0.42048 0.28019 0.29567 1.16002 0.83003 0.91094 0.79773 0.92797 0.88383 1.02623 0.25432 0.05166 0.20257 1.16006 0.82990 0.91981 0.79093 0.91966 0.87807 1.04740 0.27632 0.01864 0.28359 1.15941 0.83088 0.86819 0.67487 1.10000 0.91838 1.02580 0.36103 0.15162 0.25241 1.16022 0.82980 0.93672 0.79895 0.85324 1.12159 0.81536 0.20071 0.22539 0.06696 1.17429 0.81421 0.72370 0.61651 0.86359 0.89595 0.90264 0.04796 0.16742 0.18542 1.17428 0.81420 0.72334 0.61478 0.86759 0.89376 0.90172 0.04791 0.16308 0.17914 1.17427 0.81423 0.72273 0.61480 0.86722 0.89500 0.90364 0.05997 0.16021 0.17724 1.17427 0.81421 0.72320 0.61820 0.86128 0.90315 0.90232 0.04578 0.16871 0.17735 1.17426 0.81416 0.72384 0.62383 0.85703 0.90342 0.91084 0.05424 0.16646 0.17900 1.17430 0.81420 0.72531 0.62517 0.84868 0.90037 0.90976 0.03810 0.17267 0.18759 1.17442 0.81406 0.74863 0.63325 0.80305 0.86100 0.92365 0.05923 0.13611 0.17458 1.17421 0.81423 0.72346 0.65621 0.90588 0.86892 0.92159 0.11354 0.10582 0.16872 1.17421 0.81387 0.74021 0.37865 0.90139 0.88141 0.86481 -0.10492 0.07355 0.11382 1.17440 0.81376 0.77716 0.30542 0.78417 0.90708 0.86641 -0.03837 0.05592 0.11504 1.17424 0.81415 0.71834 0.69714 0.91864 0.87960 0.88549 0.21715 0.09325 0.14370 1.17429 0.81426 0.72617 0.59773 0.91852 0.85399 0.88659 0.18833 0.05710 0.13719 1.17439 0.81367 0.76922 0.36115 0.89002 0.82832 0.83540 0.10446 0.07885 0.12092 1.17450 0.81394 0.79134 0.34783 0.80834 0.90735 0.81641 0.21432 -0.04721 0.10598 1.17423 0.81407 0.74061 0.53526 0.93747 0.87958 0.85697 0.06279 0.18768 0.20644 1.17424 0.81387 0.74561 0.45333 0.91333 0.87815 0.86286 -0.03068 -0.04080 0.05359 1.17438 0.81392 0.75178 0.57771 0.92564 0.86546 0.82158 0.08430 0.16522 0.18796 1.17422 0.81435 0.72632 0.67455 0.91871 0.89923 0.90364 0.22191 0.18124 0.18840 1.17454 0.81378 0.79280 0.30061 0.93114 0.81039 0.76064 0.08225 0.10339 0.12506 1.17418 0.81418 0.72942 0.70152 0.90801 0.91741 0.92556 0.19980 0.19291 0.20836 0.51469 0.28302 0.51432 0.28063 0.51510 0.28941 0.51488 0.28783 0.51462 0.28635 0.51465 0.28674 0.51428 0.28880 0.51334 0.25728 0.51112 0.27127 0.51077 0.27197 0.51270 0.26911 0.51442 0.27138 0.51681 0.26408 0.51698 0.26498 0.50618 0.26193 0.50459 0.26635 0.50615 0.23805 0.51727 0.31979 0.51501 0.27395 0.51155 0.25562 0.52065 0.22465 0.50791 0.21436 0.51420 0.26511 0.51569 0.27609 0.51431 0.25736 0.47183 0.17214 0.50482 0.24902 0.50498 0.24910 0.51074 0.25129 0.48279 0.15525 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 O O O N 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 H H H H -0.252242 -0.415946 -0.209234 -0.045283 -0.124354 -0.342581 -0.008932 -0.391684 -0.379791 -0.389321 -0.388472 -0.407066 -0.396134 -0.327978 -0.452597 0.163000 0.239000 -0.541705 -0.354177 0.023587 0.067184 -0.395093 0.176511 -0.367948 -0.702564 0.105413 -0.771346 0.202283 0.205048 0.195489 0.197295 0.199036 0.198610 0.196912 0.229380 0.217605 0.217264 0.218188 0.214200 0.219114 0.218035 0.231890 0.229061 0.255800 0.162939 0.211038 0.232837 0.254700 0.277739 0.220693 0.208223 0.228333 0.356025 0.246165 0.245922 0.237964 0.361964 0.00000 -14.06842 -14.04768 -9.98075 -9.97797 -9.97440 -9.97356 -9.96140 -9.92088 -9.91896 -9.91127 -9.91003 -9.90767 -9.90637 -9.90591 -9.90478 -9.90311 -9.90283 -9.89611 -9.89481 -9.89198 -9.88978 -9.87539 -1.06456 -0.98042 -0.97595 -0.92527 -0.88605 -0.82610 -0.78412 -0.74405 -0.73367 -0.72841 -0.70339 -0.68591 -0.68148 -0.65840 -0.64421 -0.63691 -0.62227 -0.61209 -0.58013 -0.56248 -0.55355 -0.54320 -0.53437 -0.52721 -0.52078 -0.51837 -0.49957 -0.48607 -0.46372 -0.45226 -0.44843 -0.43722 -0.43166 -0.41658 -0.41335 -0.40720 -0.39946 -0.39234 -0.38937 -0.38797 -0.38029 -0.37317 -0.37153 -0.36495 -0.35659 -0.34944 -0.34666 -0.34470 -0.33893 -0.33720 -0.33450 -0.32723 -0.32691 -0.32111 -0.31260 -0.30742 -0.30661 -0.30537 -0.30147 -0.29758 -0.29663 -0.29218 -0.29003 -0.28906 -0.28539 -0.28113 -0.27859 -0.27427 -0.26351 -0.26239 -0.25280 -0.20581 -0.19839 -0.18397 -0.08970 -0.07388 -0.03317 -0.03290 0.00793 0.01989 0.03352 0.04578 0.07157 0.07495 0.08379 0.08527 0.08887 0.10235 0.10604 0.10786 0.11087 0.11448 0.11555 0.11897 0.12183 0.12661 0.13060 0.13259 0.13614 0.14167 0.14564 0.14707 0.15001 0.15499 0.15766 0.15880 0.16204 0.16693 0.16960 0.17054 0.17342 0.17937 0.18096 0.18511 0.18728 0.18955 0.19093 0.19483 0.19859 0.20058 0.20312 0.20592 0.21487 0.21870 0.22352 0.22913 0.23079 0.23699 0.23851 0.24598 0.25026 0.25351 0.25712 0.26054 0.26868 0.27011 0.27414 0.28823 0.28937 0.29260 0.29597 0.29833 0.30119 0.31084 0.31365 0.31608 0.31904 0.32291 0.32797 0.33223 0.33394 0.34278 0.34688 0.34842 0.35456 0.35830 0.36015 0.37108 0.37527 0.37746 0.38488 0.38679 0.39141 0.39394 0.40123 0.40719 0.41017 0.41252 0.42074 0.42531 0.43090 0.43524 0.44171 0.44508 0.44770 0.45986 0.46753 0.47079 0.47321 0.47735 0.47998 0.48512 0.48858 0.49762 0.50520 0.50786 0.51334 0.52850 0.53343 0.53650 0.54369 0.55171 0.55408 0.56636 0.56935 0.57650 0.59102 0.59895 0.60985 0.61531 0.63013 0.64104 0.64655 0.66725 0.69823 0.71120 0.73255 0.74789 0.75474 0.75749 0.76970 0.78652 0.80139 0.81471 0.83645 0.84106 0.84524 0.86480 0.88277 0.88991 0.90139 0.90601 0.91568 0.92986 0.94193 0.94909 0.96186 0.96674 0.97483 0.97985 0.98359 0.99055 0.99237 1.01025 1.01612 1.02298 1.04798 1.05742 1.06547 1.06977 1.07312 1.08079 1.08548 1.09245 1.09815 1.10204 1.11572 1.11886 1.12982 1.13620 1.14066 1.15262 1.15809 1.16615 1.17975 1.19696 1.20835 1.21492 1.22721 1.24025 1.26577 1.26873 1.27838 1.29728 1.30636 1.32159 1.36897 1.39120 1.40254 1.42796 1.45344 1.49723 1.54139 1.68520 1.73101 1.81228 22.29916 22.42589 22.49026 22.52284 22.53913 22.54513 22.57460 22.58455 22.60924 22.62049 22.64190 22.64436 22.65281 22.66167 22.66334 22.67532 22.68511 22.69591 22.74465 22.79949 31.27232 31.39413 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0.50772 0.20842 0.51039 0.27148 0.51090 0.28491 0.51063 0.26383 0.48048 0.15581 0.50342 0.25237 0.50334 0.25157 0.50758 0.25397 0.48370 0.15750 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 O O O N 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 H H H H -0.269618 -0.417553 -0.247432 -0.036067 -0.132934 -0.358770 -0.009666 -0.382635 -0.373012 -0.373864 -0.381024 -0.409866 -0.387601 -0.307294 -0.446515 0.182604 0.225363 -0.570771 -0.359900 0.000841 0.089148 -0.380315 0.205687 -0.365317 -0.684930 0.100833 -0.749390 0.196989 0.201039 0.189414 0.192358 0.193225 0.193392 0.190176 0.233554 0.215210 0.215745 0.210124 0.210947 0.211801 0.210758 0.231495 0.224629 0.266989 0.182000 0.205515 0.230841 0.251825 0.283860 0.218128 0.204187 0.225543 0.363705 0.244205 0.245093 0.238451 0.358798 0.00000 2.52366052e+00 4.39826074e-01 -4.03829612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4145 1.1179 -1.0264 6.5916 -187.2648 -162.4137 -160.9082 -31.2898 36.1329 7.0900 -17.0693 7.7819 9.2874 -31.2898 36.1329 7.0900 563.8700 95.3049 -50.2040 4.8232 210.9651 -28.0638 54.2695 56.6088 -26.2591 42.6767 -34205.9621 -2735.6992 -994.4829 -300.3619 2423.7429 328.1149 413.8579 -70.1399 435.2637 -6527.3199 -5781.6348 -624.0068 1001.1832 40.5595 205.7795 0 -1223.1612013 7.168E-9 1.165E-5 -12.6905705,5.7856379,6.9049326,-23.2632193,26.8639057,5.2712554 C01 [X(C20H30N4O3)] 2.5236605 0.4398261 -0.4038296 @ -0.000003426 0.000028422 0.000008300 0.000006387 -0.000006278 -0.000013571 0.000006501 -0.000012598 -0.000005829 -0.000035809 -0.000026905 -0.000028061 -0.000008449 -0.000032278 -0.000044714 0.000043317 0.000062231 0.000033053 -0.000002270 -0.000012184 0.000035782 0.000003716 0.000002976 -0.000003353 0.000002437 -0.000001075 -0.000001227 -0.000006131 -0.000000948 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-0.000001572 0.000002408 -0.000000686 -0.000000310 -0.000000536 0.000004084 0.000005438 -0.000003211 -0.000006227 0.000002661 0.000003433 0.000002676 -0.000003408 0.000000131 0.000000348 0.000003309 0.000003606 -0.000004418 0.000001886 -0.000002536 0.000005744 -0.000000036 0.000001819 -0.000002101 -0.000001527 0.000006398 0.000000195 0.000002780 -0.000001631 -0.000000288 -0.000000263 0.000000417 -0.000003032 0.000001139 -0.000001491 -0.000002709 -0.000001350 -0.000001343 -0.000002042 -0.000000403 0.000000422 0.000001220 -0.000000078 0.000001188 -0.000000134 -0.000002391 0.000002215 0.000005278 0.000006522 0.000001291 0.000004633 -0.000009941 0.000001487 0.000008967 -0.000008325 -0.000006804 0.000004233 -0.000001982 -0.000001089 0.000004363 0.000002546 0.000001708 344.23899999999975 AuxInfo=1/0/N:25,27,19,9,8,11,10,13,12,18,15,24,22,14,26,23,16,17,21,20,4,5,6,7,3,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:57OOO1N2N2NN2CCCCCCCCC3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s10;s11;s1s12;s13;;s1s16;s16;s18;s2s16;s4s5s15;s17;s20;s22s23;s19;s3s23;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s22;s24;s25;s25;s25;s2;s27;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179690 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H30N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.23899999999975 0 1 AuxInfo=1/0/N:25,27,19,9,8,11,10,13,12,18,15,24,22,14,26,23,16,17,21,20,4,5,6,7,3,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:57OOO1N2N2NN2CCCCCCCCC3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s10;s11;s1s12;s13;;s1s16;s16;s18;s2s16;s4s5s15;s17;s20;s22s23;s19;s3s23;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s22;s24;s25;s25;s25;s2;s27;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27316.inp" -scrdir="/scratch/" chk=000179690-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179690 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000208 0.000047 0.088446 0.022835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.1147525631 330 768 330 101 101 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 C20H30N4O3 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 0 344.23899999999975 AuxInfo=1/0/N:25,27,19,9,8,11,10,13,12,18,15,24,22,14,26,23,16,17,21,20,4,5,6,7,3,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:57OOO1N2N2NN2CCCCCCCCC3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s10;s11;s1s12;s13;;s1s16;s16;s18;s2s16;s4s5s15;s17;s20;s22s23;s19;s3s23;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s22;s24;s25;s25;s25;s2;s27;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155629 0.0366415 0.0346078 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= 24753 NPrTT= 124908 LenC2= 16232 LenP2D= 48806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.27D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 295 295 296 296 297 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1222.60424509988 -1221.99363183480 0.610613265082 -1220.59596084127 1.397670993524 -1222.97262859024 -2.376667748969 -1223.12559887088 -0.152970280640 -1223.13631277270 -0.010713901821 -1223.15834943390 -0.022036661196 -1223.16079015252 -0.002440718625 -1223.16098715688 -0.000197004355 -1223.16101227107 -0.000025114196 -1223.16108348294 -0.000071211869 -1223.16106727994 0.000016203002 -1223.16109011851 -0.000022838564 -1223.16109022567 -0.000000107162 -1223.16109077849 -0.000000552818 -1223.16109087497 -0.000000096482 -1223.16109087968 -0.000000004710 -1223.16109087986 -0.000000000186 -1223.16109087989 -0.000000000029 -1223.16109087987 0.000000000018 -1223.16109088 20 1.217208489458e+03 -7.249953855710e+03 2.609469522810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 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= 939523192 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= 530000000 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. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 5.45D+02 1.58D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.77D+02 4.01D+00. 171 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.61D-01 1.30D-01. 170 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 3.16D-04 2.16D-03. 93 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 5.37D-08 3.52D-05. 6 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.01D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.71D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 785 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.405 11.992 259.274 -0.068 -9.782 181.773 530.631 10.480 498.534 4.787 -43.909 335.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7427.800S Sat Oct 7 11:44:15 2017 -18.80034 -18.80021 -18.73056 -14.12297 -14.09076 -14.06842 -14.04768 -9.98074 -9.97796 -9.97440 -9.97355 -9.96140 -9.92088 -9.91895 -9.91127 -9.91002 -9.90766 -9.90637 -9.90591 -9.90477 -9.90310 -9.90283 -9.89610 -9.89480 -9.89198 -9.88978 -9.87539 -1.06456 -0.98042 -0.97595 -0.92527 -0.88605 -0.82610 -0.78411 -0.74405 -0.73367 -0.72840 -0.70339 -0.68591 -0.68148 -0.65839 -0.64421 -0.63691 -0.62227 -0.61209 -0.58013 -0.56248 -0.55355 -0.54319 -0.53437 -0.52721 -0.52078 -0.51837 -0.49956 -0.48607 -0.46371 -0.45225 -0.44843 -0.43722 -0.43166 -0.41658 -0.41334 -0.40720 -0.39946 -0.39234 -0.38937 -0.38796 -0.38028 -0.37317 -0.37153 -0.36495 -0.35659 -0.34944 -0.34666 -0.34470 -0.33892 -0.33720 -0.33449 -0.32723 -0.32691 -0.32111 -0.31260 -0.30742 -0.30661 -0.30537 -0.30147 -0.29758 -0.29663 -0.29218 -0.29003 -0.28906 -0.28539 -0.28113 -0.27858 -0.27427 -0.26351 -0.26239 -0.25280 -0.20580 -0.19838 -0.18397 -0.08970 -0.07388 -0.03317 -0.03290 0.00793 0.01990 0.03352 0.04578 0.07157 0.07495 0.08379 0.08528 0.08887 0.10235 0.10605 0.10787 0.11088 0.11448 0.11555 0.11898 0.12184 0.12661 0.13061 0.13260 0.13614 0.14168 0.14564 0.14707 0.15002 0.15499 0.15766 0.15880 0.16204 0.16694 0.16961 0.17055 0.17343 0.17938 0.18096 0.18512 0.18729 0.18956 0.19093 0.19483 0.19859 0.20059 0.20312 0.20592 0.21488 0.21871 0.22353 0.22914 0.23079 0.23700 0.23852 0.24598 0.25027 0.25353 0.25712 0.26056 0.26868 0.27012 0.27415 0.28823 0.28937 0.29261 0.29598 0.29835 0.30121 0.31087 0.31367 0.31610 0.31907 0.32296 0.32797 0.33225 0.33395 0.34280 0.34689 0.34842 0.35457 0.35831 0.36017 0.37109 0.37527 0.37746 0.38489 0.38681 0.39142 0.39395 0.40125 0.40719 0.41019 0.41253 0.42073 0.42529 0.43090 0.43527 0.44172 0.44509 0.44769 0.45987 0.46755 0.47082 0.47323 0.47736 0.47999 0.48512 0.48859 0.49763 0.50520 0.50786 0.51334 0.52850 0.53345 0.53652 0.54370 0.55172 0.55409 0.56640 0.56935 0.57650 0.59103 0.59899 0.60987 0.61532 0.63012 0.64106 0.64656 0.66728 0.69824 0.71119 0.73257 0.74791 0.75475 0.75751 0.76972 0.78651 0.80140 0.81472 0.83646 0.84107 0.84526 0.86481 0.88278 0.88990 0.90141 0.90602 0.91570 0.92986 0.94193 0.94911 0.96187 0.96674 0.97485 0.97985 0.98359 0.99055 0.99238 1.01026 1.01613 1.02299 1.04798 1.05742 1.06549 1.06979 1.07313 1.08081 1.08549 1.09246 1.09815 1.10205 1.11572 1.11887 1.12981 1.13621 1.14065 1.15265 1.15808 1.16616 1.17978 1.19700 1.20835 1.21492 1.22724 1.24028 1.26577 1.26873 1.27838 1.29731 1.30638 1.32159 1.36899 1.39121 1.40254 1.42795 1.45345 1.49726 1.54139 1.68519 1.73103 1.81229 22.29917 22.42590 22.49027 22.52284 22.53913 22.54513 22.57461 22.58456 22.60925 22.62050 22.64190 22.64436 22.65281 22.66167 22.66334 22.67533 22.68511 22.69591 22.74466 22.79950 31.27232 31.39413 31.45019 31.48894 41.52014 41.56217 41.56355 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 O O O N 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 H H H H -0.269623 -0.417644 -0.247433 -0.036102 -0.133014 -0.358742 -0.009675 -0.382581 -0.372966 -0.373841 -0.380986 -0.409743 -0.387530 -0.307293 -0.446537 0.182570 0.225267 -0.570612 -0.359887 0.001234 0.089283 -0.380356 0.205626 -0.365456 -0.684913 0.100828 -0.749384 0.196963 0.201018 0.189395 0.192336 0.193208 0.193383 0.190147 0.233529 0.215147 0.215714 0.210093 0.210928 0.211820 0.210747 0.231486 0.224604 0.266929 0.181946 0.205505 0.230813 0.251847 0.283896 0.218122 0.204178 0.225533 0.363694 0.244199 0.245083 0.238447 0.358799 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.269623 -0.053950 -0.247433 -0.036102 -0.133014 0.000057 -0.009675 0.015400 0.008765 0.012750 0.042691 0.021119 0.033491 0.115274 0.009553 0.182570 0.225267 -0.121738 0.076431 0.001234 0.089283 -0.128508 0.205626 -0.081560 -0.037080 0.100828 -0.021655 0.00000 2.49747015e+00 6.57692759e-01 -2.35532309e-01 3.50405320e+02 1.19923760e+01 2.59274241e+02 -6.84561650e-02 -9.78186959e+00 1.81773490e+02 -9.9850 -3.5177 -0.0010 -0.0006 0.0010 2.7677 6.4654 9.9448 14.2434 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 -3.6857 9.9388 14.2149 20.0218 25.1915 36.1723 41.0818 50.9035 55.0620 63.1012 76.4640 82.0220 94.2323 109.4825 121.4781 138.2978 140.3062 144.0226 156.3307 174.9470 180.5511 195.1241 210.4636 223.8691 256.9102 278.0226 280.1781 294.3045 329.3199 340.6018 346.3947 363.0838 364.8582 374.9276 400.8588 432.4454 474.4473 495.7046 507.2912 536.5496 563.8492 596.7602 609.6141 633.6235 637.4270 647.8622 661.9960 719.4251 720.4284 721.7697 731.6409 738.7514 749.3987 769.7096 778.4527 812.8112 829.3614 841.4821 851.3791 871.1927 897.8511 909.1706 918.1988 919.2418 951.1162 961.6301 964.6650 981.9708 996.4849 1006.1113 1010.3809 1014.6372 1028.5017 1032.0139 1050.7425 1057.2185 1073.9731 1079.6114 1090.5475 1091.9537 1096.0030 1099.5453 1107.0507 1109.8730 1144.1650 1150.4495 1160.8554 1163.2947 1192.0233 1209.7934 1220.3062 1221.2237 1243.5797 1250.6161 1260.8276 1262.8994 1278.9152 1279.2947 1283.2950 1288.7170 1290.8446 1291.1984 1293.2405 1298.8352 1311.7630 1317.4941 1338.3561 1342.5590 1355.9654 1359.9721 1373.9934 1376.2487 1389.7470 1402.0242 1404.0373 1415.0296 1433.0971 1443.8673 1446.3663 1458.8711 1461.7100 1464.2473 1466.7665 1470.4982 1473.1461 1474.3892 1475.6337 1480.0899 1480.3968 1485.7470 1490.1934 1496.1574 1559.5091 1592.9343 1612.8633 2926.6362 2949.9112 2952.3750 2955.9383 2962.6402 2967.6288 2972.5425 2976.2560 2980.0724 2988.6778 2992.1944 2995.7664 2999.4343 3007.1543 3013.3861 3019.5209 3031.5899 3033.0258 3050.1371 3058.5490 3062.3559 3072.1071 3075.9775 3076.7394 3083.2731 3123.1444 3149.1854 3175.3084 3553.1097 3606.1506 5.3001 5.9857 7.2576 4.3425 4.7802 4.0981 3.6345 2.6986 2.6240 3.7475 3.6136 1.7410 3.8290 2.1426 3.2254 3.4980 3.9477 2.0018 3.6429 2.8811 2.8074 1.1775 1.5570 2.1923 3.9973 3.8210 3.8274 3.4329 2.5350 3.1600 3.4743 2.8241 5.1758 1.5418 3.7829 3.7416 3.7542 3.3347 3.4712 5.3307 4.2343 4.6695 3.5916 6.4215 3.4709 3.4973 3.9715 7.2169 1.2327 1.1027 1.3452 1.1320 1.7868 6.0507 1.4693 1.4768 1.5507 1.8778 1.5503 1.8587 2.2855 1.5443 5.1440 3.8438 8.7897 2.6798 2.0434 1.3229 1.3518 5.5035 4.5937 3.1181 1.8078 3.4893 2.9708 2.5020 2.4595 2.2014 3.4063 2.1975 3.3316 2.2907 1.8735 2.1190 3.1964 1.6271 2.2405 1.5057 2.2811 1.4662 1.4699 1.3621 1.9768 1.3270 1.6203 1.8100 1.1172 1.3583 1.1761 1.3859 1.4503 1.1405 1.8985 1.1261 1.2803 1.2973 1.4008 1.4645 1.6053 1.5940 1.2640 1.5364 1.2123 1.5811 4.3980 3.6695 1.2366 1.4786 1.0496 1.2227 1.0944 1.1303 1.2380 1.5345 1.2944 1.2004 1.0491 1.3581 1.0871 1.1980 1.1711 1.1007 6.7186 7.8549 6.8863 1.0714 1.0589 1.0570 1.0569 1.0598 1.0613 1.0360 1.0608 1.0638 1.0962 1.0590 1.0356 1.0994 1.0695 1.1051 1.0939 1.1035 1.0953 1.1033 1.0921 1.1054 1.0995 1.1022 1.0993 1.0954 1.1025 1.0886 1.0945 1.0646 1.0845 0.0000 0.0003 0.0009 0.0010 0.0018 0.0032 0.0036 0.0041 0.0047 0.0088 0.0124 0.0069 0.0200 0.0151 0.0280 0.0394 0.0458 0.0245 0.0525 0.0520 0.0539 0.0264 0.0406 0.0647 0.1554 0.1740 0.1770 0.1752 0.1620 0.2160 0.2456 0.2194 0.4060 0.1277 0.3581 0.4123 0.4979 0.4828 0.5263 0.9042 0.7931 0.9798 0.7864 1.5190 0.8309 0.8649 1.0254 2.2008 0.3770 0.3385 0.4243 0.3640 0.5912 2.1121 0.5246 0.5749 0.6285 0.7834 0.6621 0.8312 1.0855 0.7521 2.5552 1.9137 4.6848 1.4601 1.1204 0.7516 0.7909 3.2823 2.7630 1.8913 1.1267 2.1895 1.9325 1.6477 1.6714 1.5118 2.3869 1.5438 2.3579 1.6317 1.3528 1.5379 2.4654 1.2688 1.7789 1.2005 1.9097 1.2643 1.2897 1.1969 1.8012 1.2228 1.5176 1.7008 1.0766 1.3098 1.1411 1.3561 1.4238 1.1203 1.8708 1.1193 1.2980 1.3267 1.4783 1.5552 1.7391 1.7370 1.4059 1.7146 1.3796 1.8311 5.1082 4.3290 1.4963 1.8162 1.2937 1.5332 1.3777 1.4279 1.5692 1.9550 1.6551 1.5375 1.3459 1.7529 1.4037 1.5581 1.5322 1.4516 9.6273 11.7432 10.5543 5.4066 5.4290 5.4285 5.4411 5.4809 5.5072 5.3935 5.5365 5.5663 5.7689 5.5864 5.4759 5.8275 5.6980 5.9125 5.8761 5.9754 5.9368 6.0478 6.0190 6.1078 6.1140 6.1445 6.1312 6.1356 6.3361 6.3606 6.5017 7.9189 8.3096 1.1605 0.7540 3.8610 0.5329 0.7268 3.0638 0.9692 0.4948 0.0475 0.1377 0.8646 0.0284 0.5696 1.4427 0.2911 0.6132 0.5447 0.6375 2.5362 2.3465 1.6474 0.6472 1.0465 1.4478 1.4189 8.1303 3.7775 0.7279 6.0711 14.6639 18.1152 2.6844 3.4608 78.5968 0.8728 0.8208 2.1273 0.8594 0.9810 23.0220 22.7892 2.1691 19.0087 13.9761 4.9534 3.3684 5.4744 9.3318 89.6474 40.1504 0.3890 1.4269 3.7078 0.7995 7.4795 26.8211 13.0330 3.4711 1.5653 7.7834 4.9589 3.5961 5.5787 7.6385 11.8168 2.2694 26.7367 4.5816 1.4017 11.7365 9.8307 100.7689 2.5545 45.9881 2.2080 2.1450 1.1160 1.8509 4.6191 13.4853 5.7345 265.6175 6.8092 1.0793 7.4288 2.8247 24.5210 48.9596 18.8190 1.5584 26.9978 20.1813 146.1506 1.3185 26.5512 64.5035 7.8635 100.8571 3.3077 8.0342 33.6157 12.9392 216.0626 1.2946 1.3100 2.3780 2.4835 1.1324 1.0615 10.1055 87.0672 3.4989 11.2852 11.0583 21.9825 75.1936 52.0555 19.4350 16.7791 10.1516 1.5359 2.4846 15.2046 13.2584 10.7144 8.1437 9.1914 0.3603 5.7148 9.8055 20.4308 26.5635 186.5413 118.0469 221.5069 43.2125 6.3744 3.6554 24.5842 37.9834 21.4116 41.9416 80.0077 21.1544 4.3763 40.2038 3.3681 0.7000 9.1812 21.9307 9.4910 6.3514 4.0328 94.1609 6.2865 108.6705 61.9993 16.0752 43.6854 9.6803 27.2158 0.5103 15.8304 33.9347 103.2498 8 8 8 7 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 1 1 1 1 0.02 -0.03 -0.05 0.04 0.06 0.09 -0.01 0.02 -0.06 -0.12 0.11 0.13 -0.02 0.02 -0.14 -0.15 0.17 0.00 -0.09 0.13 -0.16 0.01 -0.08 -0.06 0.01 -0.08 0.01 0.00 -0.07 -0.06 0.01 -0.09 0.00 0.01 -0.06 -0.07 0.02 -0.07 0.11 0.00 -0.05 -0.08 0.02 -0.09 0.11 0.03 0.01 0.02 0.01 -0.02 -0.04 0.04 0.02 0.06 0.06 -0.02 0.09 0.03 0.03 0.03 -0.04 0.01 0.03 0.00 -0.03 -0.09 0.01 0.02 -0.02 0.00 -0.01 -0.07 0.07 0.00 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