Gaussian 09 GINC-KIMIK2072 CBGUSER 000133079 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.3079999999997 0 1 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11708.inp" -scrdir="/scratch/" chk=000133079.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000133079 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 32 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 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 31.9720718 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 3 4 7 28 14 19 8 9 10 12 13 17 54 55 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 15 41 16 20 18 21 22 23 19 42 43 44 45 24 46 25 47 26 48 27 49 25 50 51 28 52 28 53 1.4563 1.4562 1.7086 1.7459 1.4387 1.4248 1.4624 1.4679 1.4681 1.4661 1.4683 1.3994 1.0273 1.0273 1.5242 1.0963 1.0971 1.5307 1.0922 1.0983 1.5303 1.0985 1.0968 1.5279 1.0984 1.0916 1.0973 1.0977 1.0977 1.096 1.5195 1.0978 1.4084 1.4032 1.5054 1.4017 1.4092 1.4092 1.5205 1.0955 1.0968 1.0971 1.0945 1.3959 1.0864 1.3932 1.0871 1.3948 1.0871 1.3948 1.0878 1.3919 1.0862 1.0858 1.3948 1.0864 1.395 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 3 3 3 4 4 7 14 8 8 9 12 12 13 1 1 54 5 5 5 11 11 29 5 5 5 12 12 31 5 5 5 13 13 33 8 8 8 14 14 35 6 6 6 9 9 37 6 6 6 10 10 39 2 2 2 11 11 15 14 14 16 15 15 18 6 6 22 16 16 16 19 19 42 2 2 2 18 18 44 15 15 24 16 16 25 17 17 26 17 17 27 20 20 25 21 21 24 22 22 28 23 23 28 1 1 26 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 26 26 26 27 27 27 28 28 28 4 7 28 7 28 28 19 9 10 10 13 17 17 54 55 55 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 15 41 15 41 41 16 20 20 18 21 21 22 23 23 19 42 43 42 43 43 18 44 45 44 45 45 24 46 46 25 47 47 26 48 48 27 49 49 25 50 50 24 51 51 28 52 52 28 53 53 26 27 27 119.7781 108.817 108.3848 108.7173 108.5261 100.9863 112.2296 110.5444 110.5293 109.8808 115.6388 119.7304 118.0314 117.6549 117.653 113.8608 110.0635 110.0207 108.873 111.5969 109.139 107.0616 111.0769 112.7516 110.8467 104.5751 109.6763 107.6731 111.0302 110.7195 110.0414 109.4805 108.1362 107.3259 111.1149 108.9661 113.2706 109.0631 107.2671 107.0087 110.547 110.5952 109.8212 108.1136 109.7047 108.0039 110.5303 109.1617 111.6761 110.14 108.1267 107.1444 105.7063 112.7263 107.4164 113.4827 109.0653 108.236 119.9448 121.207 118.7559 120.1188 120.0773 119.7674 121.0366 120.9566 118.0068 110.586 110.7423 107.7063 109.4822 109.7309 108.5486 108.6204 109.986 108.1263 112.2521 109.9904 107.7846 120.7471 120.8869 118.365 120.3541 120.3244 119.3207 120.9985 121.0814 117.9169 120.9928 120.3085 118.6928 120.1246 119.9017 119.9736 119.885 120.0492 120.0648 120.0024 118.7696 121.2277 120.0063 118.7622 121.229 120.0076 119.9991 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3 3 4 4 28 28 3 3 4 4 7 7 19 19 19 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 2 2 11 11 41 41 14 14 20 20 14 14 16 16 15 15 15 21 21 21 15 15 18 18 6 6 23 23 6 6 22 22 16 16 16 42 42 42 43 43 43 15 15 46 46 16 16 47 47 17 17 48 48 17 17 49 49 20 20 50 50 22 22 52 52 23 23 53 53 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 7 7 7 28 28 28 28 28 28 14 14 14 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 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 16 16 16 16 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 54 55 54 55 54 55 26 27 26 27 26 27 11 15 41 18 44 45 11 29 30 11 29 30 12 31 32 12 31 32 13 33 34 13 33 34 9 37 38 9 37 38 10 39 40 10 39 40 22 23 22 23 14 35 36 14 35 36 14 35 36 6 37 38 6 37 38 6 37 38 6 39 40 6 39 40 6 39 40 2 15 41 2 15 41 2 15 41 16 20 16 20 16 20 18 21 18 21 24 46 24 46 19 42 43 19 42 43 25 47 25 47 26 48 26 48 27 49 27 49 2 44 45 2 44 45 2 44 45 25 50 25 50 24 51 24 51 28 52 28 52 28 53 28 53 21 51 21 51 1 27 1 27 1 26 1 26 -5.0301 137.1688 -137.0538 5.1451 108.8973 -108.9038 24.2618 -155.6725 155.8163 -24.118 -89.9909 90.0748 -173.1181 -48.6079 70.5333 69.7105 -53.5022 -170.9566 -61.4119 61.9646 179.0022 176.7091 -59.9144 57.1232 177.7242 60.7189 -60.0752 -60.0159 -177.0212 62.1847 -177.6876 60.4813 -58.0022 60.0435 -61.7876 179.7289 -49.5838 -169.2893 71.6048 159.4426 39.7371 -79.3688 49.6288 -71.6607 170.0495 -158.883 79.8275 -38.4623 30.0062 -149.931 -120.2862 59.7766 -179.1972 -59.0033 59.9762 58.3518 178.5457 -62.4749 -59.7732 60.4207 179.4001 53.7737 174.9624 -67.4839 175.675 -63.1363 54.4174 -69.1041 52.0846 169.6383 -53.8122 66.8958 -176.3327 68.7392 -170.5528 -53.7813 -174.6282 -53.9202 62.8514 65.6788 -58.3578 -179.0975 -54.4575 -178.4942 60.7661 -170.0208 65.9425 -54.7972 14.5853 -168.9512 134.7154 -48.8211 -104.0786 72.3849 -2.7673 179.4322 -179.3172 2.8823 -178.7877 0.8446 -2.2831 177.3492 21.9117 143.4588 -97.9876 -160.281 -38.7339 79.8197 -1.7887 178.5466 -179.5969 0.7383 -179.9135 0.7562 0.0255 -179.3048 179.9283 0.8262 -0.0107 -179.1128 -53.7916 68.0484 -171.9504 -176.0796 -54.2396 65.7617 64.8845 -173.2755 -53.2742 0.5617 -179.5748 -179.0797 0.7838 0.031 -179.6131 179.6991 0.055 -0.0221 179.7657 179.3288 -0.8833 -0.0075 -179.4437 179.1088 -0.3274 0.5864 -179.7695 -179.277 0.367 -179.931 0.0033 0.2864 -179.7792 179.9457 0.0114 -0.6323 179.4334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 25651 NPrTT= 128939 LenC2= 18748 LenP2D= 56895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.46D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00109 0.00175 0.00302 0.00434 0.00487 0.00644 0.00766 0.00829 0.00965 0.01031 0.01105 0.01330 0.01432 0.01575 0.01686 0.01777 0.01942 0.02025 0.02046 0.02067 0.02092 0.02106 0.02120 0.02141 0.02142 0.02150 0.02167 0.02172 0.02187 0.02191 0.02465 0.02763 0.03693 0.03889 0.04154 0.04391 0.04600 0.04766 0.04862 0.04949 0.05057 0.05357 0.05505 0.05565 0.05665 0.05677 0.06122 0.06164 0.06343 0.07867 0.08042 0.08428 0.08549 0.08692 0.08870 0.09045 0.09155 0.09194 0.09235 0.09285 0.09500 0.09816 0.09890 0.10839 0.11535 0.12143 0.12341 0.12756 0.12821 0.13061 0.14076 0.14409 0.14775 0.15660 0.15844 0.15903 0.15975 0.15992 0.16003 0.16013 0.16059 0.16082 0.16566 0.16934 0.17615 0.18124 0.19637 0.20811 0.21254 0.21698 0.21920 0.21998 0.22225 0.22758 0.23107 0.23202 0.23335 0.23967 0.24151 0.24816 0.25447 0.28041 0.29000 0.29495 0.30059 0.30547 0.31093 0.31272 0.32567 0.33304 0.33627 0.33849 0.33907 0.33920 0.33937 0.33981 0.34007 0.34025 0.34044 0.34052 0.34078 0.34167 0.34260 0.34351 0.34367 0.34647 0.34884 0.34947 0.35150 0.35224 0.35239 0.35248 0.35274 0.35331 0.35415 0.35759 0.36175 0.37352 0.38299 0.39369 0.40824 0.40969 0.41301 0.41797 0.42577 0.43246 0.43953 0.44720 0.45231 0.45873 0.45987 0.46196 0.46508 0.46962 0.47642 0.48453 0.52364 0.92633 RFO step: Lambda=-5.80060126D-08. 1 2 3 0.00220011 0.00000257 0.00000000 0.00000093 0.00000007 0.00000007 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 A105 A106 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3.08491 3.08142 3.50495 3.51016 2.78947 2.77938 2.80891 2.79689 2.79908 2.79379 2.80245 2.65016 1.95499 1.95585 2.91355 2.11374 2.08668 2.91139 2.08681 2.11853 2.90529 2.11738 2.08867 2.91825 2.08787 2.09027 2.08337 2.10233 2.10130 2.07800 2.90407 2.10864 2.68974 2.68044 2.87964 2.67936 2.71224 2.71374 2.90405 2.09247 2.09395 2.10140 2.08310 2.66537 2.07232 2.66511 2.07370 2.65599 2.06409 2.65101 2.06461 2.67315 2.07045 2.07039 2.65330 2.06913 2.65779 2.06841 2.14565 1.88100 1.87992 1.81230 1.90117 1.81669 1.96158 1.97825 1.96161 1.90057 1.97245 2.11067 2.12369 1.88556 1.85749 1.96478 1.95867 1.94569 1.88546 1.91856 1.87989 1.87197 1.94285 1.91237 1.93986 1.88592 1.89989 1.88113 1.92542 1.95000 1.89938 1.90467 1.89700 1.88626 1.97312 1.89624 1.93965 1.88643 1.89559 1.86927 1.94092 1.90870 1.93208 1.88001 1.90697 1.89385 1.94755 1.90943 1.92620 1.89482 1.90007 1.88443 1.83644 1.96899 1.88307 2.00176 1.88502 1.88395 2.11593 2.08729 2.07917 2.09925 2.08117 2.10261 2.11776 2.11617 2.04911 1.92577 1.92491 1.92076 1.92684 1.89613 1.86840 1.91071 1.92129 1.83642 1.93197 1.95754 1.90364 2.11546 2.08727 2.08045 2.11650 2.07613 2.09053 2.11892 2.10505 2.05871 2.11943 2.10609 2.05735 2.08841 2.09573 2.09904 2.08534 2.09808 2.09970 2.07296 2.11175 2.09772 2.07334 2.10878 2.10100 2.07483 2.07586 2.13212 -0.16868 1.94531 -2.46964 -0.35565 1.82439 -2.34481 0.28058 -2.83245 2.64503 -0.46800 -1.71326 1.45690 -2.95765 -0.76304 1.31642 1.17911 -0.94836 -2.99715 -1.29850 0.86233 2.91488 2.82035 -1.30200 0.75054 3.03655 0.95158 -1.12558 -1.04939 -3.13437 1.07166 -3.02199 1.13918 -0.94224 1.05435 -1.06766 3.13410 -0.87962 -2.95370 1.24374 2.66547 0.59138 -1.49436 0.89788 -1.19924 3.01293 -2.65059 1.53546 -0.53555 0.04164 -3.08067 -2.66137 0.49950 -3.09275 -0.99877 1.05359 1.01453 3.10851 -1.12231 -1.01966 1.07432 3.12668 0.96096 3.05217 -1.17697 3.06160 -1.13038 0.92367 -1.18321 0.90801 2.96205 -0.98341 1.12228 -3.11358 1.16526 -3.01223 -0.96491 -3.06461 -0.95892 1.08840 1.10273 -1.07140 3.11051 -0.99685 3.11220 1.01092 -3.01921 1.08985 -1.01143 0.17526 -3.00946 2.27764 -0.90708 -1.90367 1.19478 -0.00055 3.12241 -3.09920 0.02376 -3.12491 0.01614 -0.02554 3.11552 0.37893 2.51231 -1.71334 -2.74380 -0.61042 1.44711 -0.00571 -3.13901 3.11722 -0.01609 -3.09189 0.08460 0.03113 -3.07556 3.09366 -0.02038 -0.02938 3.13976 -0.94424 1.17681 -2.97585 -3.07649 -0.95543 1.17509 1.16283 -2.99930 -0.86877 0.00870 -3.13645 -3.13236 0.00568 -0.01122 -3.14065 3.12201 -0.00741 -0.01060 -3.11066 3.09699 -0.00307 0.00715 3.13708 3.12193 -0.03133 0.00976 3.13917 -3.12828 0.00114 -3.12536 -0.01330 -0.02495 3.08711 3.12705 0.01501 -0.00293 -3.11497 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00001 -0.00002 0.00001 0.00037 -0.00004 -0.00018 -0.00015 -0.00021 0.00022 0.00004 -0.00019 -0.00002 0.00003 -0.00012 -0.00041 -0.00006 -0.00006 -0.00042 0.00018 0.00002 -0.00010 0.00009 0.00007 -0.00009 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00002 0.00006 0.00008 -0.00007 0.00011 -0.00026 0.00008 0.00012 0.00003 -0.00001 -0.00007 -0.00005 -0.00002 0.00003 0.00012 -0.00004 0.00003 -0.00014 -0.00001 0.00007 0.00007 0.00000 -0.00019 0.00002 0.00003 0.00011 -0.00019 0.00008 -0.00009 -0.00005 0.00014 -0.00009 0.00010 0.00000 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00005 0.00003 -0.00011 -0.00002 0.00003 0.00002 -0.00002 -0.00005 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00005 -0.00005 0.00008 -0.00003 -0.00007 0.00000 0.00008 0.00081 0.00076 0.00049 0.00043 0.00070 0.00064 0.00113 0.00079 0.00130 0.00097 0.00114 0.00081 0.00056 0.00043 0.00051 -0.00021 -0.00023 -0.00021 -0.00008 -0.00005 -0.00004 0.00004 0.00007 0.00008 0.00031 0.00027 0.00023 0.00017 0.00013 0.00009 -0.00037 -0.00031 -0.00031 -0.00013 -0.00008 -0.00007 -0.00009 -0.00010 -0.00008 0.00140 0.00139 0.00141 0.00007 -0.00007 -0.00011 -0.00152 -0.00166 -0.00170 -0.00109 -0.00141 0.00055 0.00023 -0.00178 -0.00155 -0.00144 -0.00172 -0.00148 -0.00138 -0.00172 -0.00148 -0.00138 0.00001 0.00007 -0.00002 0.00005 0.00011 0.00002 0.00008 0.00014 0.00005 -0.00001 0.00018 0.00011 -0.00007 0.00013 0.00006 -0.00003 0.00016 0.00009 -0.00049 -0.00052 -0.00045 -0.00071 -0.00074 -0.00067 -0.00072 -0.00075 -0.00068 -0.00031 -0.00041 -0.00030 -0.00040 -0.00037 -0.00047 -0.00002 -0.00009 0.00009 0.00001 0.00011 -0.00003 0.00001 -0.00013 0.00023 0.00025 0.00027 0.00031 0.00033 0.00034 -0.00005 0.00004 -0.00012 -0.00003 0.00005 0.00016 0.00036 0.00048 0.00025 -0.00007 -0.00006 -0.00038 -0.00016 -0.00011 -0.00008 -0.00015 -0.00010 -0.00007 -0.00015 -0.00010 -0.00007 -0.00001 -0.00008 0.00014 0.00006 0.00006 0.00005 -0.00004 -0.00005 -0.00058 0.00042 -0.00069 0.00030 -0.00001 -0.00038 0.00030 -0.00007 -0.00003 -0.00002 0.00004 0.00005 0.00016 0.00051 -0.00083 -0.00048 0.00013 -0.00022 0.00050 0.00016 3.08486 3.08135 3.50494 3.51041 2.78945 2.77941 2.80903 2.79695 2.79921 2.79378 2.80253 2.65026 1.95497 1.95580 2.91355 2.11378 2.08669 2.91128 2.08683 2.11856 2.90526 2.11739 2.08869 2.91829 2.08788 2.09026 2.08339 2.10236 2.10133 2.07798 2.90400 2.10863 2.68971 2.68043 2.87966 2.67937 2.71224 2.71375 2.90410 2.09246 2.09398 2.10141 2.08310 2.66537 2.07234 2.66514 2.07370 2.65600 2.06409 2.65105 2.06461 2.67317 2.07045 2.07039 2.65322 2.06914 2.65777 2.06842 2.14602 1.88096 1.87975 1.81215 1.90095 1.81691 1.96162 1.97807 1.96158 1.90061 1.97234 2.11026 2.12362 1.88550 1.85707 1.96496 1.95869 1.94560 1.88555 1.91862 1.87981 1.87199 1.94285 1.91239 1.93983 1.88594 1.89986 1.88116 1.92542 1.94996 1.89937 1.90465 1.89705 1.88628 1.97318 1.89632 1.93958 1.88655 1.89534 1.86935 1.94103 1.90873 1.93207 1.87994 1.90692 1.89383 1.94758 1.90955 1.92616 1.89485 1.89993 1.88442 1.83651 1.96906 1.88307 2.00158 1.88503 1.88398 2.11604 2.08710 2.07925 2.09916 2.08112 2.10275 2.11767 2.11626 2.04911 1.92573 1.92490 1.92080 1.92687 1.89610 1.86840 1.91076 1.92132 1.83631 1.93195 1.95757 1.90367 2.11544 2.08722 2.08053 2.11650 2.07612 2.09053 2.11892 2.10501 2.05875 2.11943 2.10610 2.05735 2.08838 2.09574 2.09906 2.08536 2.09806 2.09969 2.07293 2.11170 2.09777 2.07329 2.10886 2.10098 2.07476 2.07586 2.13221 -0.16787 1.94606 -2.46915 -0.35521 1.82508 -2.34417 0.28170 -2.83166 2.64633 -0.46703 -1.71211 1.45771 -2.95708 -0.76261 1.31693 1.17890 -0.94859 -2.99735 -1.29858 0.86228 2.91484 2.82039 -1.30193 0.75062 3.03686 0.95184 -1.12535 -1.04923 -3.13425 1.07175 -3.02236 1.13887 -0.94255 1.05422 -1.06774 3.13403 -0.87971 -2.95380 1.24366 2.66686 0.59277 -1.49296 0.89796 -1.19931 3.01281 -2.65211 1.53381 -0.53725 0.04055 -3.08208 -2.66082 0.49973 -3.09453 -1.00032 1.05215 1.01281 3.10703 -1.12370 -1.02138 1.07284 3.12530 0.96097 3.05224 -1.17699 3.06165 -1.13026 0.92369 -1.18313 0.90815 2.96210 -0.98342 1.12246 -3.11347 1.16519 -3.01211 -0.96485 -3.06464 -0.95876 1.08850 1.10224 -1.07191 3.11006 -0.99756 3.11147 1.01025 -3.01993 1.08910 -1.01211 0.17495 -3.00987 2.27735 -0.90748 -1.90405 1.19431 -0.00057 3.12232 -3.09912 0.02377 -3.12480 0.01611 -0.02553 3.11539 0.37917 2.51256 -1.71308 -2.74349 -0.61009 1.44746 -0.00575 -3.13897 3.11709 -0.01612 -3.09184 0.08476 0.03150 -3.07508 3.09391 -0.02045 -0.02945 3.13938 -0.94440 1.17670 -2.97592 -3.07664 -0.95553 1.17503 1.16268 -2.99940 -0.86884 0.00869 -3.13653 -3.13223 0.00574 -0.01117 -3.14060 3.12198 -0.00746 -0.01118 -3.11024 3.09630 -0.00276 0.00714 3.13669 3.12223 -0.03140 0.00973 3.13915 -3.12823 0.00119 -3.12520 -0.01279 -0.02578 3.08662 3.12718 0.01479 -0.00243 -3.11482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.008751 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 3 4 7 28 14 19 8 9 10 12 13 17 54 55 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 15 41 16 20 18 21 22 23 19 42 43 44 45 24 46 25 47 26 48 27 49 25 50 51 28 52 28 53 1.6325 1.6306 1.8547 1.8575 1.4761 1.4708 1.4864 1.4801 1.4812 1.4784 1.483 1.4024 1.0345 1.035 1.5418 1.1185 1.1042 1.5406 1.1043 1.1211 1.5374 1.1205 1.1053 1.5443 1.1049 1.1061 1.1025 1.1125 1.112 1.0996 1.5368 1.1158 1.4233 1.4184 1.5238 1.4179 1.4353 1.4361 1.5368 1.1073 1.1081 1.112 1.1023 1.4105 1.0966 1.4103 1.0974 1.4055 1.0923 1.4029 1.0925 1.4146 1.0956 1.0956 1.4041 1.0949 1.4064 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 3 3 3 4 4 7 14 8 8 9 12 12 13 1 1 54 5 5 5 11 11 29 5 5 5 12 12 31 5 5 5 13 13 33 8 8 8 14 14 35 6 6 6 9 9 37 6 6 6 10 10 39 2 2 2 11 11 15 14 14 16 15 15 18 6 6 22 16 16 16 19 19 42 2 2 2 18 18 44 15 15 24 16 16 25 17 17 26 17 17 27 20 20 25 21 21 24 22 22 28 23 23 28 1 1 26 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 26 26 26 27 27 27 28 28 28 4 7 28 7 28 28 19 9 10 10 13 17 17 54 55 55 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 15 41 15 41 41 16 20 20 18 21 21 22 23 23 19 42 43 42 43 43 18 44 45 44 45 45 24 46 46 25 47 47 26 48 48 27 49 49 25 50 50 24 51 51 28 52 52 28 53 53 26 27 27 122.9369 107.7734 107.7117 103.8372 108.9287 104.0887 112.3905 113.3455 112.3918 108.8949 113.0133 120.9326 121.6782 108.0348 106.4263 112.5736 112.2233 111.4801 108.0291 109.9253 107.71 107.2562 111.317 109.5705 111.1457 108.0553 108.8558 107.7807 110.3182 111.7266 108.8266 109.1298 108.6898 108.0747 113.0516 108.6463 111.1335 108.0847 108.6093 107.1014 111.2063 109.3605 110.7001 107.7164 109.2611 108.5097 111.5861 109.4022 110.3631 108.5654 108.8658 107.9699 105.2203 112.8148 107.892 114.6927 108.0035 107.9426 121.234 119.5927 119.1279 120.2784 119.2422 120.4708 121.3387 121.2473 117.4052 110.3382 110.2895 110.0516 110.3998 108.6403 107.0516 109.4757 110.0821 105.2193 110.6937 112.1585 109.0708 121.2071 119.5918 119.2011 121.2666 118.9534 119.7783 121.405 120.6106 117.9554 121.4343 120.6699 117.8777 119.6571 120.0764 120.2662 119.4811 120.2111 120.3041 118.7719 120.9945 120.1906 118.7936 120.8244 120.3787 118.8789 118.9382 122.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3 3 4 4 28 28 3 3 4 4 7 7 19 19 19 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 2 2 11 11 41 41 14 14 20 20 14 14 16 16 15 15 15 21 21 21 15 15 18 18 6 6 23 23 6 6 22 22 16 16 16 42 42 42 43 43 43 15 15 46 46 16 16 47 47 17 17 48 48 17 17 49 49 20 20 50 50 22 22 52 52 23 23 53 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 7 7 7 7 28 28 28 28 28 28 14 14 14 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 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 16 16 16 16 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 54 55 54 55 54 55 26 27 26 27 26 27 11 15 41 18 44 45 11 29 30 11 29 30 12 31 32 12 31 32 13 33 34 13 33 34 9 37 38 9 37 38 10 39 40 10 39 40 22 23 22 23 14 35 36 14 35 36 14 35 36 6 37 38 6 37 38 6 37 38 6 39 40 6 39 40 6 39 40 2 15 41 2 15 41 2 15 41 16 20 16 20 16 20 18 21 18 21 24 46 24 46 19 42 43 19 42 43 25 47 25 47 26 48 26 48 27 49 27 49 2 44 45 2 44 45 2 44 45 25 50 25 50 24 51 24 51 28 52 28 52 28 53 28 53 21 51 21 51 1 27 1 27 1 26 1 -9.6648 111.4579 -141.4999 -20.3772 104.5296 -134.3477 16.0759 -162.2875 151.5491 -26.8142 -98.1625 83.4742 -169.4607 -43.7187 75.4251 67.5582 -54.3372 -171.7239 -74.3987 49.408 167.0101 161.5942 -74.599 43.003 173.9817 54.5213 -64.4911 -60.1259 -179.5862 61.4013 -173.1475 65.2702 -53.9866 60.4098 -61.1725 179.5707 -50.3984 -169.2347 71.2609 152.72 33.8837 -85.6208 51.445 -68.7115 172.6279 -151.8679 87.9756 -30.6849 2.3859 -176.5095 -152.4854 28.6192 -177.2016 -57.2253 60.3663 58.1282 178.1046 -64.3039 -58.4223 61.554 179.1455 55.0587 174.8764 -67.4354 175.4165 -64.7658 52.9224 -67.7927 52.025 169.7132 -56.3453 64.3019 -178.395 66.7645 -172.5883 -55.2852 -175.5893 -54.9421 62.3609 63.1819 -61.3865 178.219 -57.1155 178.3161 57.9215 -172.988 62.4436 -57.9509 10.0419 -172.4295 130.4993 -51.9721 -109.0725 68.4561 -0.0314 178.9011 -177.5713 1.3612 -179.0443 0.925 -1.4634 178.506 21.7113 143.9449 -98.1673 -157.208 -34.9744 82.9134 -0.327 -179.8521 178.6034 -0.9216 -177.1524 4.8471 1.7838 -176.2166 177.2537 -1.1676 -1.6836 179.8952 -54.1011 67.4264 -170.5034 -176.2699 -54.7423 67.3278 66.6253 -171.8472 -49.777 0.4983 -179.7052 -179.4711 0.3254 -0.6431 -179.9459 178.8781 -0.4247 -0.6072 -178.2276 177.4446 -0.1758 0.4097 179.7413 178.8735 -1.7949 0.559 179.8611 -179.2371 0.0651 -179.0698 -0.7618 -1.4297 176.8783 179.1669 0.8598 -0.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3079999999997 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147586 0.0442821 0.0430281 -14.00870 -13.99066 -9.95433 -9.95022 -9.94226 -9.93066 -9.93023 -9.92666 -9.92048 -9.91965 -9.91940 -9.91931 -9.91514 -9.91375 -9.91019 -9.90917 -9.90916 -9.90657 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-0.00195 0.02242 -0.05156 0.00028 0.00028 0.35787 0.14408 -0.81465 0.09229 0.21688 -0.20376 -0.68475 0.86240 -0.16013 -0.10469 -0.10961 0.03372 -0.08962 0.16058 -0.23692 0.08444 -0.11372 -0.15471 -0.30082 -0.27646 0.42018 0.28390 -0.95732 0.35643 0.13067 -0.10915 -0.16742 0.01390 -0.09413 0.46741 -0.00756 -0.04241 -0.22099 0.22981 0.04777 -0.04346 0.04485 0.06375 0.21960 0.03048 -0.05036 -0.01896 -0.14631 -0.03499 0.03990 -0.15175 0.06850 0.14659 0.01942 -0.04209 -0.05027 0.08309 -0.01726 0.02798 -0.00633 0.02016 0.01188 0.08770 -0.05212 -0.01032 0.26084 -0.10410 -0.09878 -0.20325 -0.02977 0.00615 0.08472 -0.02576 0.03751 0.00055 0.01317 -0.01425 0.09833 0.00726 0.06953 0.03747 -0.01502 -0.01731 -0.15388 0.06115 0.00649 -0.06354 0.12574 0.00844 0.02426 0.05564 -0.06058 0.06691 -0.38013 0.25092 0.10467 -0.04554 0.19598 0.05804 -0.19300 0.03351 0.03137 0.07814 0.04598 -0.04156 0.09044 -0.07580 -0.02774 -0.01394 0.04734 -0.02706 -0.22463 0.02120 0.57397 0.24198 0.09016 0.22522 -0.02991 0.29969 -0.54495 0.08298 -0.11294 0.04323 0.07156 0.16371 -0.09085 -0.04197 -0.28720 -0.12299 0.08259 0.04412 -0.14650 0.09980 0.28988 -1.34917 0.18304 0.01798 -0.08583 -0.10024 0.17902 -0.02823 -0.13282 -0.04930 -0.05846 -0.05527 0.14386 -0.00654 0.12369 -0.79712 -0.69939 0.44209 -0.31283 -0.10237 -0.01312 0.97867 0.21105 -0.15984 -0.74137 -0.04922 0.17123 0.03977 -0.17052 -0.35820 -0.26048 -0.00846 -0.06162 0.01272 -0.00008 -0.01606 -0.09094 0.05772 -0.07284 0.05271 0.07210 -0.14774 -0.27817 -0.14476 0.01583 -0.00945 0.04813 0.04528 0.01436 -0.01311 0.06769 -0.01716 0.02647 0.02601 0.04786 -0.05507 0.05758 0.01475 -0.00273 0.07993 -0.11751 0.02073 0.01024 0.08056 -0.02260 -0.33971 -0.08852 0.03498 0.00707 -0.01674 -0.00074 -0.08874 -0.06358 0.05404 -0.13484 -0.00338 0.00093 -0.00356 0.00272 -0.01260 -0.00081 0.00798 -0.01120 0.00191 -0.00493 0.00293 0.00189 0.00014 0.00041 -0.00104 0.00233 0.00124 0.01722 0.00019 -0.00604 -0.00089 -0.09254 0.00051 0.00126 0.04454 -0.00453 0.00016 -0.02704 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 7.6359 3.3357 -1.5555 8.4767 -215.4633 -170.4049 -164.5246 -20.6145 19.2774 -1.8435 -31.9990 13.0593 18.9397 -20.6145 19.2774 -1.8435 857.5388 43.5442 -10.4830 20.2618 195.0770 -81.2732 74.5679 -6.5117 3.3501 23.0618 -32168.1340 -1818.3086 -1054.7330 -1840.1460 1505.0058 155.3141 -10.6827 67.8214 -2.0133 -4582.3380 -4931.1069 -477.6667 -146.9027 32.1850 9.6264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3079999999997 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4791165 0.0418623 0.0406822 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= 299 302 302 303 303 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 25651 NPrTT= 128939 LenC2= 18424 LenP2D= 55668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.98D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 300 301 302 303 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1601.77142941081 -1601.84636487408 -0.074935463275 -1602.30080424090 -0.454439366820 -1602.27361770135 0.027186539548 -1602.47197776193 -0.198360060573 -1602.48910257758 -0.017124815649 -1602.49364453151 -0.004541953935 -1602.49414757519 -0.000503043677 -1602.49416342049 -0.000015845299 -1602.49393632391 0.000227096582 -1602.49394485650 -0.000008532595 -1602.49394226474 0.000002591761 -1602.49394567342 -0.000003408685 -1602.49394577864 -0.000000105212 -1602.49394578370 -0.000000005060 -1602.49394578404 -0.000000000347 -1602.49394578398 0.000000000065 -1602.49394578400 -0.000000000026 -1602.49394578 18 1.598080193767e+03 -9.065030700531e+03 3.208025732754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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. 3.00421222e+00 1.31236881e+00 -6.11985887e-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 16 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 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 0.084129052 0.061855242 -0.038736420 -0.015759244 -0.019986402 0.006374780 -0.074589658 -0.112853981 -0.105684973 -0.053327895 0.024204481 0.161472690 -0.003530783 -0.006636362 -0.003862331 -0.000386418 0.013881146 0.005116781 -0.015257547 0.046855053 -0.022819326 -0.000806598 -0.009437169 -0.003991063 -0.016150323 -0.006755458 -0.004374076 -0.007253646 -0.009184367 -0.000532737 0.010693454 -0.002009924 0.002252181 -0.001006733 -0.002825899 0.006739838 0.008266231 0.005260498 0.001302615 -0.007112036 0.003969323 -0.005456681 0.003658960 -0.001742762 -0.003087445 0.001906895 -0.002933042 0.005886757 0.004145201 -0.002517945 -0.003094710 0.005134237 0.002187620 -0.002142663 0.012806212 -0.001955671 0.011810663 -0.003577899 -0.000624537 -0.004978161 0.003204189 0.001373248 0.002280016 -0.002505769 0.000126910 -0.009483702 -0.001204572 0.000510431 0.009288979 -0.007071304 0.006500986 -0.008579593 0.005213933 0.011258337 0.006576623 -0.000633324 -0.001052101 -0.008986060 0.003286699 0.004222825 0.009203123 0.039777035 -0.009530521 -0.000239635 0.005389806 0.013717927 0.002370318 0.002518901 -0.003856939 0.002013695 0.007515073 -0.003167956 -0.003088824 0.000718200 0.013884066 0.003618478 -0.000062832 0.013296691 0.004933818 0.004608445 -0.004664160 0.002159607 0.000125065 -0.004014118 -0.000782551 -0.003712014 0.005302866 -0.003823217 -0.005305528 0.003562241 -0.000777154 0.003084174 -0.009602162 -0.007106889 0.001510176 -0.010634477 -0.001111450 -0.005546504 0.003258520 0.001934095 0.003978267 -0.000804195 -0.011832557 0.006384631 0.002649879 0.004030113 -0.000526318 -0.004919959 0.006887482 0.007567960 0.003338797 -0.007371071 -0.001460292 -0.007049175 0.001440504 -0.004940471 -0.002543409 -0.004690441 0.004836338 -0.001109036 0.004746218 0.004101456 -0.002332408 -0.002746743 0.004292194 0.001407028 0.002673258 -0.002716469 0.005101742 -0.003224219 0.001766229 0.006439008 0.001990744 -0.006244126 -0.002712658 -0.002540500 -0.005279169 0.001836010 0.004039708 0.002733258 -0.004134039 0.002246143 0.002615202 -0.004410043 0.001755967 0.161472690 0.022190750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.57316363503 -1602.57322392289 -0.000060287856 -1602.57321787301 0.000006049883 -1602.57322486962 -0.000006996617 -1602.57322489451 -0.000000024884 -1602.57322502587 -0.000000131360 -1602.57322503097 -0.000000005106 -1602.57322503177 -0.000000000799 -1602.57322503200 -0.000000000226 -1602.57322503208 -0.000000000084 -1602.57322503 10 1.595569864940e+03 -8.923299002847e+03 3.138881931952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 402653184 MDV= 402413475 LenX= 402413475 LenY= 402296070 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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1.988004 1.923263 1.952889 2.147747 1.863202 1.900343 1.801336 1.664194 1.967445 1.807547 1.969783 1.920485 2.052352 2.153903 2.098495 2.169904 1.992354 2.330126 2.298511 2.072878 2.098660 2.018547 2.160117 1.826277 1.883622 2.020767 2.221903 1.972476 2.144142 2.092741 2.346557 2.211899 2.245322 2.023249 2.125530 2.139330 2.144941 2.168870 3.349512 3.373136 2.562352 2.195714 2.005243 2.071431 2.171400 2.143989 2.460235 2.434821 2.495489 2.348705 2.443767 2.453110 2.340922 2.173484 2.504560 2.724568 2.549256 2.547869 2.674943 2.624493 2.562014 2.786994 2.910835 2.628293 2.881100 2.911356 2.903229 2.896384 2.919326 2.855130 2.718460 2.816125 2.913903 3.027279 2.869906 2.878065 3.076620 3.050231 2.946126 3.003962 3.019573 3.012618 2.973913 2.949781 2.886079 2.811681 2.929940 2.747050 2.730794 2.723284 2.820917 2.686444 2.647903 3.476854 2.771579 2.671487 2.662160 2.632620 2.621798 2.754302 2.905997 2.917035 2.961252 2.790792 2.795614 2.847398 2.917175 2.821691 3.024696 2.919250 4.615889 3.044939 3.116859 2.943856 4.470529 3.047421 4.194669 3.986471 5.165155 13.821891 13.870005 13.878163 29.747447 57.409251 57.410406 57.404486 57.407541 57.409947 57.408351 57.406856 57.410085 57.407226 57.410854 57.386969 57.392290 57.393119 57.395566 57.389420 57.380583 57.390938 57.398713 57.398649 57.383751 57.385579 80.077863 80.071851 80.070462 105.855984 105.853742 105.844825 495.376564 1.595569864940D+03 PT37554.900S Sun Jul 9 07:29:30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22758 0.97485 1.00650 1.15499 0.39917 1.80109 1.79774 1.80005 0.20796 0.20875 0.20733 0.76497 0.72069 0.75319 0.48220 0.38798 0.24297 1.13229 0.85943 0.93844 0.90688 1.04710 1.18433 1.21839 0.22424 0.37845 0.35504 1.13254 0.85905 0.95786 1.01602 1.19626 1.07858 1.13215 0.43533 0.35692 0.39997 1.13254 0.85905 0.95787 1.01596 1.22130 1.21820 0.96751 0.45358 0.45969 0.27926 1.15938 0.83082 0.83216 0.75967 0.91773 1.17873 0.92867 0.06796 0.32472 0.04868 1.15908 0.83113 0.80658 0.73785 0.95885 1.18013 0.96238 0.10441 0.36510 0.08051 1.15925 0.83122 0.82133 0.80246 1.22949 0.91669 0.96701 0.61024 0.22527 0.25971 1.17426 0.81411 0.73183 0.63326 0.79560 0.95290 0.91426 0.01901 0.22756 0.11870 1.17425 0.81409 0.72983 0.63600 0.88096 0.88753 0.89689 0.06127 0.15708 0.12656 1.17427 0.81413 0.73284 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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 S 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 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 1.121097 -0.244598 -0.564687 -0.564940 -0.048532 -0.186013 -0.822679 -0.381495 -0.364459 -0.371877 -0.474649 -0.436279 -0.418378 -0.164024 0.234921 0.271605 0.478824 -0.531494 -0.339614 -0.392513 -0.392279 -0.329788 -0.380624 -0.260095 -0.245232 -0.240305 -0.224452 -0.129675 0.204411 0.257305 0.209121 0.194049 0.190025 0.218785 0.250608 0.204229 0.225833 0.208513 0.227693 0.219960 0.225544 0.215414 0.242816 0.195020 0.228241 0.235041 0.243254 0.248214 0.247377 0.233096 0.233604 0.271256 0.271926 0.350377 0.350522 0.00000 -14.01971 -13.99949 -9.96600 -9.96255 -9.94975 -9.94315 -9.94278 -9.94244 -9.93250 -9.93154 -9.92663 -9.92659 -9.92367 -9.92178 -9.92013 -9.91736 -9.91647 -9.91352 -9.91322 -9.91294 -9.91171 -9.91048 -9.90236 -7.88762 -5.90726 -5.90612 -5.90474 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0.18132 0.18446 0.18767 0.19338 0.19389 0.19664 0.19877 0.20608 0.20757 0.21535 0.21995 0.22777 0.23326 0.23836 0.24383 0.24908 0.25616 0.27012 0.27242 0.27731 0.28480 0.28620 0.28971 0.29696 0.29954 0.30470 0.30978 0.31551 0.32010 0.32312 0.33164 0.33242 0.33579 0.33657 0.33866 0.34435 0.35189 0.35300 0.36110 0.36800 0.37044 0.37366 0.37826 0.37955 0.38015 0.38279 0.38618 0.38968 0.39745 0.40412 0.40655 0.40759 0.41274 0.42390 0.42892 0.43179 0.43449 0.44077 0.44836 0.44914 0.45368 0.45543 0.45851 0.47074 0.47343 0.47696 0.48375 0.49462 0.49819 0.50544 0.51266 0.52396 0.52979 0.54164 0.55298 0.55850 0.57019 0.57311 0.58494 0.59262 0.59535 0.60027 0.61034 0.62057 0.62808 0.63918 0.64100 0.66064 0.67016 0.68058 0.70475 0.70860 0.71950 0.72556 0.73171 0.74500 0.75354 0.77997 0.80163 0.80595 0.81715 0.82415 0.83053 0.83369 0.84383 0.85831 0.86897 0.87650 0.89313 0.90948 0.91060 0.91281 0.92223 0.93322 0.93879 0.94097 0.94797 0.95747 0.96053 0.96929 0.97926 0.98508 0.99472 0.99931 1.02247 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0.20615 0.11467 1.17429 0.81415 0.73139 0.64490 0.88602 0.89151 0.86544 0.07868 0.16742 0.13061 1.17444 0.81395 0.73548 0.62995 0.90457 0.84258 0.79948 0.08532 0.09057 0.06934 1.17437 0.81383 0.75064 0.44233 0.82158 0.89163 0.87652 0.13332 -0.07644 -0.06083 1.17439 0.81389 0.75252 0.42411 0.81478 0.90885 0.85766 0.08758 -0.09264 -0.03028 1.17443 0.81409 0.76986 0.30657 0.83387 0.78363 0.94310 -0.08470 0.17878 -0.21397 1.17423 0.81418 0.72389 0.64948 0.92347 0.86754 0.89802 0.22241 0.08350 0.17069 1.17441 0.81417 0.74438 0.61875 0.74549 0.91392 0.92463 0.08287 0.13094 0.17651 1.17436 0.81403 0.75021 0.54766 0.82273 0.91278 0.88479 0.23031 0.04430 0.19705 1.17439 0.81403 0.75191 0.55075 0.82260 0.90891 0.88221 0.23877 0.04937 0.19401 1.17431 0.81411 0.74552 0.54156 0.90663 0.81381 0.91570 0.05684 0.25672 0.12457 1.17431 0.81412 0.74677 0.53430 0.90790 0.81016 0.91542 0.08115 0.26043 0.11275 1.17441 0.81415 0.75376 0.53213 0.80906 0.91762 0.88025 0.16463 0.07856 0.13081 1.17441 0.81415 0.75456 0.53298 0.80912 0.93017 0.86655 0.16949 0.14179 0.04911 1.17439 0.81401 0.75302 0.55834 0.91801 0.75294 0.94185 0.00428 0.21858 0.11725 1.17439 0.81403 0.75454 0.54807 0.91920 0.75467 0.93814 0.02194 0.20414 0.11174 1.17437 0.81396 0.74480 0.58493 0.77168 0.88111 0.94610 -0.06699 0.23933 -0.00942 0.51168 0.29055 0.51296 0.24575 0.51669 0.27907 0.50870 0.30184 0.50933 0.30557 0.51469 0.26792 0.50988 0.24632 0.51646 0.28881 0.51583 0.27089 0.51052 0.26623 0.51026 0.26205 0.51794 0.27719 0.51378 0.26940 0.51026 0.27573 0.50970 0.25316 0.51389 0.29171 0.51678 0.25910 0.51744 0.25514 0.51613 0.24866 0.51695 0.24590 0.51683 0.25671 0.51608 0.25503 0.51592 0.25460 0.50781 0.21204 0.50869 0.21782 0.48851 0.19100 0.48658 0.18047 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 S 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 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 0.937892 -0.271926 -0.549180 -0.549658 -0.077578 -0.171912 -0.711642 -0.353777 -0.352243 -0.357949 -0.448018 -0.404675 -0.384401 -0.145669 0.233050 0.289127 0.494358 -0.527429 -0.326060 -0.378241 -0.386946 -0.349784 -0.357309 -0.255368 -0.242330 -0.252669 -0.240848 -0.079861 0.197775 0.241290 0.204241 0.189462 0.185095 0.217392 0.243809 0.194729 0.213271 0.223244 0.227680 0.204872 0.216821 0.214011 0.237135 0.194398 0.224124 0.227418 0.235212 0.237143 0.226457 0.228893 0.229477 0.280156 0.273497 0.320492 0.332952 0.00000 3.68650931e+00 1.01193012e+00 9.32885384e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3702 2.5721 0.2371 9.7197 -227.0884 -172.2595 -164.7688 -17.4485 1.1856 -2.9462 -39.0495 15.7794 23.2701 -17.4485 1.1856 -2.9462 952.2658 31.7846 32.7534 37.5417 221.8276 107.6259 101.8597 -5.7815 0.7275 3.3707 -34582.5309 -1829.6486 -1248.1017 -1995.9280 37.3509 181.0731 119.6336 -116.3808 147.0792 -4775.5022 -5404.5808 -507.7621 133.2530 -6.4425 6.7879 0 -1602.573225 5.595E-9 1.12E-5 -29.0323578,11.7316112,17.3007466,-12.9725228,0.8814566,-2.1904479 C01 [X(C21H27N3O3S1)] 3.6865093 1.0119301 0.0932885 @ -0.000054327 0.000019125 0.000036415 0.000007318 -0.000002262 -0.000010302 0.000011586 -0.000002973 -0.000013493 0.000023017 0.000016903 -0.000016532 -0.000030732 -0.000005231 -0.000010114 0.000014077 0.000023982 0.000015819 -0.000005131 -0.000011511 -0.000001510 0.000019594 0.000012513 -0.000010745 -0.000005527 -0.000006946 -0.000022717 -0.000017458 -0.000012152 0.000032768 -0.000006475 -0.000013036 0.000015589 -0.000010420 0.000000452 0.000020261 0.000010773 -0.000005449 -0.000010880 0.000014210 0.000008063 -0.000005656 0.000002993 0.000001935 0.000016119 0.000002859 0.000007516 0.000001997 -0.000002517 0.000020705 -0.000006897 0.000007740 0.000000661 0.000001142 -0.000011853 -0.000000049 -0.000001324 -0.000008835 -0.000007122 -0.000002515 -0.000002214 -0.000000712 -0.000000808 -0.000002061 -0.000012782 -0.000006372 -0.000003201 -0.000001343 -0.000000561 -0.000002094 0.000003505 -0.000002643 0.000001727 0.000002720 -0.000006434 -0.000003312 0.000047615 0.000015457 -0.000004624 0.000009119 0.000003829 0.000017196 -0.000033639 -0.000006023 -0.000000319 0.000008362 0.000006138 0.000005685 -0.000004109 -0.000003336 0.000003874 -0.000000090 -0.000005532 -0.000003859 0.000005865 0.000003908 -0.000001801 0.000002918 -0.000000339 0.000005411 -0.000002043 0.000003309 0.000002210 -0.000005696 0.000001116 0.000007955 0.000010444 0.000002944 -0.000007408 0.000003087 -0.000006041 0.000005116 -0.000006902 -0.000002740 0.000005036 -0.000009568 0.000006381 0.000009070 -0.000001696 -0.000008959 -0.000002957 -0.000003270 -0.000000131 -0.000001576 0.000003987 0.000000084 -0.000002961 -0.000002058 0.000004752 0.000005790 0.000001625 -0.000002100 -0.000005438 -0.000002348 -0.000000193 -0.000003127 -0.000009743 -0.000004253 0.000000872 0.000000363 -0.000000389 0.000010396 -0.000010460 -0.000001107 -0.000002431 -0.000000345 0.000000599 -0.000000304 -0.000000077 -0.000003649 -0.000000514 0.000001805 -0.000001159 -0.000002095 -0.000014448 -0.000003338 -0.000004948 -0.000005002 -0.000000183 0.000004422 -0.000003657 -0.000003821 0.000011593 -0.000016552 -0.000005830 374.3079999999997 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000133079 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H27N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3079999999997 0 1 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13784.inp" -scrdir="/scratch/" chk=000133079-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 000133079 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 32 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 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 31.9720718 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000382 0.000068 0.111806 0.023260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2586.2739931518 342 792 342 107 107 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 55 55 55 1.00e+00 60 F C21H27N3O3S 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 0 374.3079999999997 AuxInfo=1/0/N:25,24,21,20,22,23,26,27,11,18,8,9,10,12,13,19,16,17,28,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(12,13)(14,15)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:55SOO1O1NNNCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s5;s5;s8;s6s9;s6s10;s2s11;s14;s15;s6;s16;s2s18;s15;s16;s17;s17;s20;s21s24;s22;s23;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4791166 0.0418623 0.0406822 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= 25651 NPrTT= 128939 LenC2= 18424 LenP2D= 55668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.98D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 301 301 301 303 303 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1601.82705640341 -1601.57875423113 0.248302172277 -1601.88136529871 -0.302611067574 -1601.58519399189 0.296171306820 -1602.55075511037 -0.965561118483 -1602.55871719766 -0.007962087288 -1602.56962764267 -0.010910445013 -1602.57274638907 -0.003118746401 -1602.57331019863 -0.000563809561 -1602.57338152187 -0.000071323235 -1602.57339326578 -0.000011743909 -1602.57324559535 0.000147670424 -1602.57325106126 -0.000005465910 -1602.57324878005 0.000002281211 -1602.57325237954 -0.000003599491 -1602.57325272330 -0.000000343755 -1602.57325273290 -0.000000009600 -1602.57325273353 -0.000000000635 -1602.57325273379 -0.000000000255 -1602.57325273376 0.000000000025 -1602.57325273 20 1.595569783591e+03 -8.923299125735e+03 3.138882096258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 402653184 MDV= 402412907 LenX= 402412907 LenY= 402295502 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652288 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= 600000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 6.64D+02 1.51D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.23D+02 3.03D+00. 165 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 8.63D-01 1.62D-01. 165 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 5.71D-04 2.37D-03. 104 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.28D-07 2.19D-05. 7 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 8.99D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 3.32D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 774 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.352 22.953 249.282 9.959 14.867 233.023 587.686 34.831 487.491 36.721 64.012 509.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11239.800S Sun Jul 9 08:17:02 2017 -88.29691 -18.76674 -18.75496 -18.75434 -14.03439 -14.01971 -13.99946 -9.96599 -9.96255 -9.94975 -9.94315 -9.94278 -9.94243 -9.93248 -9.93153 -9.92662 -9.92659 -9.92369 -9.92178 -9.92013 -9.91736 -9.91647 -9.91352 -9.91322 -9.91295 -9.91173 -9.91049 -9.90236 -7.88762 -5.90726 -5.90613 -5.90474 -0.96758 -0.94031 -0.88909 -0.87125 -0.84589 -0.80624 -0.79079 -0.78864 -0.73510 -0.71661 -0.71439 -0.71017 -0.69309 -0.68245 -0.66821 -0.64737 -0.61623 -0.60615 -0.59217 -0.58041 -0.56243 -0.55977 -0.54677 -0.53210 -0.51248 -0.50347 -0.49612 -0.47269 -0.46945 -0.46335 -0.44735 -0.44491 -0.44302 -0.43641 -0.43015 -0.42821 -0.42385 -0.41493 -0.40980 -0.40694 -0.40163 -0.39922 -0.39333 -0.38913 -0.37924 -0.37669 -0.37048 -0.36450 -0.35966 -0.35767 -0.35574 -0.34357 -0.33922 -0.33597 -0.32756 -0.32541 -0.31872 -0.31677 -0.31128 -0.30296 -0.29815 -0.29510 -0.27389 -0.26607 -0.26279 -0.24291 -0.24174 -0.23166 -0.23156 -0.22987 -0.22382 -0.22182 -0.20994 -0.18342 -0.17551 -0.07318 -0.06025 -0.05167 -0.04849 -0.04266 -0.00501 0.01617 0.02045 0.05029 0.06145 0.06428 0.06606 0.07264 0.07807 0.08322 0.08602 0.09032 0.09173 0.09935 0.10175 0.10579 0.11265 0.11392 0.11991 0.12602 0.12874 0.13154 0.13172 0.13254 0.13670 0.14220 0.14666 0.14710 0.15592 0.15895 0.16433 0.16436 0.16657 0.16859 0.17327 0.18133 0.18447 0.18767 0.19338 0.19390 0.19664 0.19877 0.20608 0.20757 0.21536 0.21994 0.22778 0.23327 0.23837 0.24385 0.24909 0.25616 0.27015 0.27240 0.27731 0.28481 0.28620 0.28972 0.29697 0.29956 0.30473 0.30980 0.31552 0.32011 0.32313 0.33164 0.33240 0.33579 0.33658 0.33867 0.34434 0.35189 0.35300 0.36109 0.36800 0.37045 0.37367 0.37827 0.37954 0.38015 0.38277 0.38617 0.38969 0.39741 0.40413 0.40656 0.40758 0.41273 0.42391 0.42892 0.43182 0.43449 0.44085 0.44834 0.44914 0.45368 0.45544 0.45853 0.47073 0.47344 0.47697 0.48375 0.49464 0.49819 0.50542 0.51265 0.52394 0.52980 0.54163 0.55298 0.55848 0.57022 0.57309 0.58493 0.59261 0.59536 0.60029 0.61034 0.62056 0.62808 0.63919 0.64098 0.66057 0.67010 0.68056 0.70476 0.70860 0.71950 0.72558 0.73170 0.74498 0.75352 0.77997 0.80164 0.80595 0.81715 0.82413 0.83056 0.83371 0.84385 0.85831 0.86898 0.87650 0.89312 0.90947 0.91059 0.91281 0.92223 0.93324 0.93879 0.94098 0.94797 0.95747 0.96052 0.96929 0.97924 0.98508 0.99469 0.99931 1.02248 1.02865 1.04618 1.04921 1.06310 1.06586 1.07732 1.08411 1.08985 1.09606 1.10007 1.11605 1.12448 1.13299 1.14846 1.15015 1.16097 1.16718 1.19932 1.21094 1.22876 1.24441 1.25500 1.27301 1.29012 1.30685 1.32526 1.34477 1.36106 1.40265 1.41329 1.42500 1.44970 1.46722 1.52529 1.53644 1.56560 1.58182 1.79125 5.05130 5.06716 5.11162 7.37070 22.28088 22.30784 22.49595 22.51079 22.54561 22.54925 22.56005 22.56399 22.57261 22.58231 22.60705 22.61913 22.62611 22.65402 22.66613 22.67433 22.68603 22.70590 22.71145 22.76866 22.78756 31.39122 31.54139 31.54940 41.44010 41.45253 41.55372 191.61203 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 S 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 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 0.937783 -0.271842 -0.549180 -0.549649 -0.077421 -0.172104 -0.711644 -0.353782 -0.352279 -0.358210 -0.448026 -0.404661 -0.384203 -0.145841 0.233193 0.288976 0.494505 -0.527306 -0.326037 -0.378260 -0.386979 -0.349828 -0.357195 -0.255352 -0.242332 -0.252509 -0.240846 -0.079891 0.197781 0.241306 0.204248 0.189422 0.185119 0.217451 0.243819 0.194749 0.213245 0.223256 0.227631 0.204834 0.216790 0.213988 0.237126 0.194388 0.224127 0.227380 0.235233 0.237139 0.226425 0.228900 0.229502 0.280136 0.273478 0.320493 0.332952 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 S 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 C 0.937783 -0.271842 -0.549180 -0.549649 -0.077421 -0.172104 -0.058199 0.085304 0.041391 0.044360 -0.009458 0.031839 0.048263 0.070948 0.233193 0.288976 0.494505 -0.076192 0.092478 -0.150879 -0.151746 -0.112688 -0.130770 -0.026451 -0.012830 0.027627 0.032632 -0.079891 0.00000 -3.67106759e+00 9.51466254e-01 -4.93162082e-01 3.97351875e+02 2.29534285e+01 2.49282389e+02 9.95872922e+00 1.48670870e+01 2.33022603e+02 -2.3925 -0.9219 0.0009 0.0015 0.0018 7.7599 10.8963 13.3691 24.3035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3601 12.7158 23.9403 27.4015 28.5463 46.3419 52.8844 69.5857 90.1375 104.0454 112.5379 113.5113 139.9556 160.1512 180.0651 187.0138 222.6138 230.5081 235.3026 260.9294 268.7968 277.0142 300.3862 303.8791 324.9291 350.8319 359.0837 373.6052 379.7717 404.6667 415.9695 420.5089 423.6385 441.8043 452.7363 460.1752 473.2404 476.0295 493.5411 527.0033 536.9870 572.0498 615.5654 619.6951 631.8828 655.6165 705.0236 716.0614 725.3536 743.0027 756.6336 775.3062 791.2690 795.2273 803.9085 815.1877 817.3211 820.7961 839.7567 854.3412 872.0461 895.6313 907.1256 916.7144 947.6946 949.4092 955.2766 964.5556 969.3338 975.6721 986.7210 988.9634 1005.6075 1031.7746 1043.0253 1050.0043 1057.1887 1064.5645 1067.3580 1069.5125 1081.5960 1084.2246 1096.7951 1125.0952 1128.7015 1137.2818 1149.2559 1168.9694 1175.3697 1189.3264 1196.3657 1201.9797 1205.4806 1218.8074 1219.8515 1232.7172 1248.1231 1263.1677 1274.2753 1285.7256 1293.5796 1299.8261 1304.7033 1308.3472 1325.9188 1335.2184 1347.4117 1348.9653 1361.5413 1366.2322 1372.5161 1378.5540 1380.4930 1384.2672 1399.9760 1430.4738 1437.9719 1444.7962 1453.7730 1455.2731 1461.2870 1463.3561 1467.1039 1468.5849 1484.0674 1485.4091 1495.8252 1531.9797 1573.0298 1587.7608 1606.4684 1613.2616 2846.2699 2855.5239 2878.0920 2898.3885 2937.2168 2946.7079 2950.2341 2978.0355 3008.4140 3034.2093 3039.4386 3048.4016 3048.9314 3068.5845 3072.2800 3080.6609 3104.5619 3115.8977 3122.9937 3139.7633 3152.1471 3153.5419 3160.7257 3174.8320 3179.0483 3352.7994 3520.4880 5.7248 4.8984 4.9988 3.9757 4.7776 4.3991 3.2708 4.7919 3.7391 5.1150 4.0534 1.9180 3.4209 3.5054 3.4370 4.3380 3.1039 4.2058 2.3550 2.5755 2.4643 3.2186 4.0464 2.5803 4.3315 5.8774 4.4168 3.9065 4.4879 2.2799 2.9618 3.7877 4.7016 4.8002 3.7811 3.6631 3.0650 3.9012 3.6807 2.9495 3.6595 4.1702 2.7519 6.8137 3.0987 3.5253 4.1129 3.3366 3.7300 1.8662 1.4978 2.1527 2.6985 4.7814 1.3847 1.8990 2.7703 1.8525 1.6184 2.4189 1.4116 2.2227 4.3342 3.5775 1.9120 1.4122 1.5469 1.3684 2.2791 4.4562 1.3261 2.6313 2.6332 3.0953 2.3553 1.7944 2.0810 2.2262 1.4567 2.3487 2.4673 2.8553 2.3469 1.8826 1.4629 2.3685 2.8715 2.0312 1.0688 1.3162 1.9445 1.1759 1.1664 1.8530 1.4532 1.3962 1.3997 1.3787 1.2850 1.6176 1.2960 1.3659 1.3316 1.2544 1.3509 1.5145 1.4873 1.3048 1.3595 1.3899 1.7596 2.9760 3.8279 2.1451 1.4625 4.1416 2.2282 1.1443 1.0936 1.0811 1.1037 1.0864 1.0995 1.1167 1.5631 1.4161 2.6931 1.0873 7.1884 6.8726 5.9782 6.3794 1.0716 1.0702 1.0700 1.0821 1.0681 1.0707 1.0689 1.0601 1.0617 1.0998 1.0891 1.0884 1.0880 1.0921 1.1001 1.0968 1.0896 1.0865 1.0876 1.0933 1.0891 1.0882 1.1006 1.0944 1.0946 1.0414 1.0993 0.0003 0.0005 0.0017 0.0018 0.0023 0.0056 0.0054 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