Gaussian 09 GINC-KIMIK2107 CBGUSER 000032143 EM64L-G09RevD.01 1-May-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 403.7546999999997 0 1 AuxInfo=1/0/N:31,30,27,28,23,24,17,20,21,18,19,25,26,5,6,7,8,16,11,9,22,13,15,14,29,12,10,1,3,4,2/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.3,27.3,31.1/rA:60ClO1NNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22s23;s18;s19;s20;s21;s1s25s26;s27s28;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30463.inp" -scrdir="/scratch/" chk=000032143.chk nprocshared=8 mem=21GB #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 000032143 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 35 16 14 14 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 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 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 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 R59 R60 R61 R62 R63 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 30 31 31 31 29 10 5 6 9 7 8 10 7 32 33 8 34 35 36 37 38 39 13 40 41 11 12 42 43 14 15 44 16 17 18 19 20 21 22 45 23 46 25 47 26 48 27 49 28 50 24 31 24 51 52 29 53 29 54 30 55 30 56 57 58 59 60 1.7211 1.2336 1.4704 1.4702 1.4622 1.4659 1.4621 1.3942 1.5298 1.0988 1.0942 1.5282 1.0965 1.0982 1.0976 1.0894 1.0949 1.097 1.5056 1.0978 1.0985 1.5079 1.5395 1.0938 1.0992 1.5249 1.5248 1.1 1.3877 1.3876 1.3784 1.3785 1.3786 1.3785 1.3949 1.0871 1.3948 1.0862 1.3948 1.0857 1.3948 1.0836 1.3949 1.0832 1.3949 1.0857 1.3949 1.4913 1.3948 1.0861 1.0868 1.3949 1.087 1.3948 1.0871 1.3947 1.0862 1.395 1.0861 1.086 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 5 5 6 7 7 8 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 5 5 36 4 4 4 6 6 38 3 3 3 13 13 40 2 2 4 10 10 10 12 12 42 11 11 11 14 14 15 9 9 16 12 12 18 12 12 20 13 13 22 13 13 23 14 14 25 14 14 26 15 15 27 15 15 28 16 16 24 17 17 24 22 22 23 18 18 29 19 19 29 20 20 30 21 21 30 1 1 25 27 27 28 22 22 22 58 58 59 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 29 29 29 30 30 30 31 31 31 31 31 31 6 9 9 8 10 10 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 13 40 41 40 41 41 4 11 11 12 42 43 42 43 43 14 15 44 15 44 44 16 17 17 18 19 19 20 21 21 22 45 45 23 46 46 25 47 47 26 48 48 27 49 49 28 50 50 24 31 31 24 51 51 23 52 52 29 53 53 29 54 54 30 55 55 30 56 56 25 26 26 28 57 57 58 59 60 59 60 60 110.4683 110.5566 110.5659 114.5067 125.3356 119.878 110.9915 110.3346 112.853 109.0954 106.2348 107.1427 110.7513 110.0036 110.6277 108.4087 109.431 107.5348 111.1195 106.6365 113.2101 110.0327 109.0698 106.6304 111.2813 110.6722 107.1458 109.7276 110.5841 107.328 111.8804 109.9665 110.3429 107.4431 110.1119 106.9336 124.1317 119.313 116.5549 110.3458 111.2965 105.2294 113.6073 110.6717 105.2527 112.5853 113.1291 107.0168 111.4219 105.2934 106.8015 119.5004 119.4692 121.0304 118.8079 118.7887 122.4033 118.811 118.809 122.38 119.4813 121.0564 119.4543 119.494 121.2351 119.2709 118.7944 121.6919 119.5137 118.7977 123.6395 117.5535 118.8171 123.6782 117.4849 118.8106 121.8531 119.3354 120.0005 120.0178 119.9817 119.9922 120.0048 120.0029 120.0015 120.716 119.2824 120.0051 119.1904 120.8045 120.0037 119.2295 120.7663 119.9901 120.039 119.9699 119.9966 120.0044 119.9989 119.9991 120.0051 119.9959 120.0055 120.0022 119.9922 111.0078 111.2889 110.0728 106.9926 108.7754 108.6021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 D159 D160 D161 D162 D163 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 40 40 41 41 2 2 2 4 4 4 10 10 10 42 42 42 43 43 43 11 11 15 15 44 44 11 11 14 14 44 44 9 9 17 17 9 9 16 16 12 12 19 19 12 12 18 18 12 12 21 21 12 12 20 20 13 13 45 45 13 13 46 46 14 14 47 47 14 14 48 48 15 15 49 49 15 15 50 50 16 16 31 31 16 16 16 24 24 24 17 17 51 51 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 31 31 31 31 31 31 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 7 32 33 7 32 33 8 34 35 8 34 35 13 40 41 13 40 41 5 36 37 5 36 37 6 38 39 6 38 39 2 11 2 11 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 16 17 16 17 16 17 12 42 43 12 42 43 14 15 44 14 15 44 14 15 44 18 19 18 19 18 19 20 21 20 21 20 21 22 45 22 45 23 46 23 46 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 24 31 24 31 24 51 24 51 29 53 29 53 29 54 29 54 30 55 30 55 30 56 30 56 23 52 23 52 58 59 60 58 59 60 22 52 22 52 1 26 1 26 1 25 1 25 28 57 28 57 27 57 27 57 58.5632 -62.4932 177.6848 -178.7239 60.2197 -59.6024 -58.7085 -178.531 62.808 178.584 58.7616 -59.8995 57.3467 176.6604 -65.6161 -179.9974 -60.6836 57.0399 50.5094 -69.4034 173.6516 -135.6068 104.4804 -12.4646 -50.8609 -173.1468 70.1384 134.8921 12.6062 -104.1086 -173.5921 6.636 -0.0115 -179.7834 -53.6124 64.2606 -179.1009 68.1709 -173.9561 -57.3176 -176.6356 -58.7625 57.876 54.1557 176.9859 -64.8068 174.929 -62.2407 55.9666 -68.0626 54.7676 172.9749 45.004 -134.998 -75.7865 104.2115 168.0977 -11.9043 94.231 -138.6864 -25.1858 -85.9855 41.0971 154.5977 172.1817 -60.3866 56.9643 46.3927 173.8244 -68.8247 -71.7557 55.676 173.0269 -150.0667 29.9935 81.6026 -98.3372 -33.8135 146.2467 -90.0204 89.9977 38.0188 -141.9631 152.5025 -27.4794 -179.9977 1.0354 0.0044 -178.9626 -179.9929 -0.0699 0.005 179.9281 -179.935 -0.0443 0.0025 179.8933 179.9383 1.0809 0.0008 -178.8566 -179.9812 1.681 0.0 -178.3378 179.9859 0.3261 0.0047 -179.6551 -0.0153 179.9963 178.9684 -1.0201 -0.0035 179.9541 -179.9281 0.0295 -0.0038 179.9559 -179.897 0.0627 -0.0028 -179.7487 178.9243 -0.8216 0.0 -179.6328 178.4408 -1.192 -0.0094 -179.9519 179.6591 -0.2834 0.0168 -179.8779 -179.9948 0.1105 -34.0636 -153.1168 86.4269 145.9479 26.8948 -93.5615 -0.0073 179.8889 -179.965 -0.0687 179.9492 0.0018 -0.0098 -179.9572 -179.9459 0.0015 -0.204 179.7434 -0.0047 -179.9191 179.6283 -0.286 0.0095 179.9239 179.952 -0.1336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 347 360 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 24034 LenP2D= 71462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 6.71D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 347 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00166 0.00220 0.00309 0.00493 0.00555 0.00698 0.00851 0.00913 0.01037 0.01331 0.01564 0.01601 0.01623 0.01738 0.02015 0.02112 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02175 0.02200 0.02207 0.02209 0.02231 0.02256 0.02261 0.02282 0.02299 0.02315 0.02333 0.02535 0.02614 0.02901 0.04066 0.04180 0.04458 0.04726 0.04815 0.04867 0.05103 0.05326 0.05421 0.05529 0.05723 0.06141 0.06238 0.06556 0.06656 0.07123 0.07278 0.07954 0.08639 0.08913 0.08991 0.09122 0.09168 0.09540 0.09950 0.10108 0.12674 0.13335 0.13712 0.14650 0.15559 0.15790 0.15910 0.15971 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16015 0.16027 0.16083 0.16102 0.16403 0.17820 0.18032 0.19184 0.20876 0.21607 0.21941 0.22001 0.22006 0.22016 0.22177 0.22790 0.23447 0.23485 0.23525 0.23594 0.24586 0.24614 0.24890 0.25000 0.25198 0.25575 0.26096 0.27433 0.28104 0.28820 0.29633 0.30189 0.31126 0.31375 0.32090 0.33134 0.33554 0.33702 0.33771 0.33833 0.33842 0.33876 0.33905 0.33934 0.33994 0.34068 0.34107 0.34189 0.34248 0.34271 0.34329 0.34399 0.34478 0.34779 0.35130 0.35153 0.35177 0.35196 0.35221 0.35262 0.35266 0.35272 0.35281 0.35317 0.35369 0.35480 0.35609 0.35700 0.36128 0.36959 0.42277 0.42472 0.42500 0.42899 0.43093 0.43337 0.43503 0.45915 0.46212 0.46363 0.46463 0.46478 0.46697 0.47419 0.47580 0.47883 0.48346 0.48809 0.49132 0.52148 0.87589 RFO step: Lambda=-1.53622147D-08. 1 2 3 0.00219105 0.00001181 0.00000000 0.00001139 0.00000005 0.00000005 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 R59 R60 R61 R62 R63 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 A107 A108 A109 A110 A111 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 D158 D159 D160 D161 D162 D163 3.45064 2.40294 2.80033 2.80637 2.80293 2.79125 2.79692 2.63796 2.91695 2.11850 2.08729 2.90966 2.08997 2.11531 2.09603 2.07927 2.08215 2.09400 2.88423 2.09582 2.11618 2.89993 2.95489 2.09209 2.08402 2.90282 2.90740 2.09404 2.67914 2.67403 2.68335 2.67879 2.67919 2.67598 2.67544 2.07270 2.67234 2.07352 2.66576 2.07231 2.67321 2.06874 2.66640 2.07229 2.67105 2.07432 2.68485 2.87220 2.66700 2.07126 2.07339 2.66230 2.06708 2.65646 2.06739 2.67362 2.07104 2.66971 2.07102 2.07067 2.08574 2.08850 2.09266 1.93553 1.96886 1.96637 1.97687 2.21481 2.08553 1.92467 1.94465 1.89853 1.90306 1.90863 1.88360 1.92628 1.89657 1.95104 1.90613 1.89945 1.88348 1.92847 1.90555 1.93270 1.89228 1.91292 1.89106 1.92860 1.87688 1.90120 1.93961 1.90597 1.91105 1.97591 1.86262 1.95410 1.90521 1.90402 1.85732 2.11772 2.10721 2.05807 1.98022 1.93880 1.83463 1.90872 1.91709 1.88077 1.96381 1.93983 1.87730 1.94921 1.86678 1.86085 2.10185 2.10322 2.07760 2.07256 2.14984 2.06056 2.11226 2.09847 2.07231 2.12168 2.06216 2.09928 2.09684 2.09127 2.09507 2.12259 2.08413 2.07643 2.11709 2.10192 2.06417 2.10569 2.08967 2.08776 2.10834 2.08548 2.08934 2.06752 2.11172 2.10381 2.09843 2.09218 2.09253 2.10428 2.08649 2.09241 2.06950 2.11065 2.10303 2.07398 2.10715 2.10206 2.09851 2.09129 2.09338 2.09543 2.09222 2.09554 2.07916 2.08138 2.12264 2.08608 2.09843 2.09868 1.94685 1.94681 1.93782 1.88605 1.87394 1.86880 1.02155 -1.09429 3.11457 -3.03728 1.13007 -0.94427 -1.02182 -3.11153 1.09486 3.03565 0.94594 -1.13086 1.17950 -3.00731 -0.98168 -2.89570 -0.79932 1.22631 0.94737 -1.13225 3.07024 -2.07520 2.12837 0.04768 -0.94679 -3.06655 1.14702 2.08549 -0.03427 -2.10389 3.00676 -0.15549 -0.00917 3.11176 -0.96927 1.11837 -3.10379 1.17116 -3.02438 -0.96335 -3.05618 -0.96853 1.09250 0.96627 3.04847 -1.12467 3.05020 -1.15079 0.95926 -1.18079 0.90141 3.01146 0.72389 -2.45242 -1.34802 1.75886 2.91224 -0.26407 1.85964 -2.26481 -0.23530 -1.26142 0.89731 2.92682 2.97729 -1.10509 0.92580 0.80222 3.00303 -1.24926 -1.25846 0.94234 2.97324 -2.79056 0.37426 1.29689 -1.82147 -0.73285 2.43197 -1.34431 1.77835 0.86455 -2.29597 2.89790 -0.26262 3.10232 -0.05179 -0.00506 3.12402 -3.10102 0.04470 0.00633 -3.13114 -3.12389 0.00773 -0.00432 3.12730 3.12095 -0.02544 0.00243 3.13923 3.11781 -0.03579 -0.00513 3.12445 -3.11971 0.01417 0.00338 3.13726 0.00252 -3.12163 -3.12629 0.03274 -0.00520 -3.13736 3.13226 0.00010 0.00347 -3.13953 -3.12819 0.01200 0.00024 -3.14157 -3.13667 0.00471 0.00396 -3.14066 -3.12564 0.01293 -0.00046 3.13848 -3.13432 0.00463 -0.00128 3.13642 3.12296 -0.02253 -0.32748 -2.43845 1.76189 2.83191 0.72095 -1.36190 0.00265 -3.13504 3.13480 -0.00288 -3.13973 -0.00066 0.00326 -3.14086 3.13791 -0.00115 -0.00346 3.14065 -0.00095 3.14014 -3.13951 0.00158 -0.00079 3.14131 -3.13973 0.00237 0.00002 0.00001 0.00000 0.00000 0.00000 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-0.00002 0.00017 0.00014 0.00015 -0.00004 -0.00005 -0.00007 -0.00020 -0.00021 -0.00023 -0.00010 -0.00003 0.00008 0.00015 0.00005 0.00006 0.00008 0.00002 0.00003 0.00006 0.00008 0.00009 0.00011 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00094 -0.00107 -0.00107 -0.00119 -0.00102 -0.00114 0.00001 -0.00002 0.00005 -0.00006 -0.00009 -0.00002 -0.00021 -0.00025 -0.00027 -0.00021 -0.00025 -0.00027 -0.00021 -0.00025 -0.00027 0.00059 0.00066 0.00068 0.00075 0.00059 0.00067 -0.00023 -0.00019 -0.00028 -0.00024 -0.00017 -0.00014 -0.00011 -0.00007 0.00001 0.00005 0.00010 0.00017 -0.00002 0.00005 0.00005 0.00007 -0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00026 -0.00007 -0.00030 0.00006 0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00029 0.00027 0.01184 0.01197 0.01213 0.01161 0.01174 0.01190 -0.00008 -0.00006 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 3.45063 2.40297 2.80038 2.80640 2.80295 2.79127 2.79694 2.63794 2.91695 2.11847 2.08729 2.90966 2.08997 2.11529 2.09603 2.07927 2.08215 2.09399 2.88425 2.09582 2.11616 2.89991 2.95501 2.09208 2.08401 2.90278 2.90741 2.09403 2.67920 2.67398 2.68332 2.67880 2.67916 2.67597 2.67538 2.07268 2.67238 2.07352 2.66579 2.07230 2.67321 2.06873 2.66641 2.07228 2.67104 2.07431 2.68490 2.87221 2.66692 2.07127 2.07340 2.66228 2.06708 2.65646 2.06739 2.67361 2.07104 2.66972 2.07102 2.07067 2.08568 2.08859 2.09262 1.93555 1.96870 1.96642 1.97691 2.21474 2.08553 1.92471 1.94460 1.89848 1.90307 1.90864 1.88364 1.92627 1.89657 1.95105 1.90614 1.89944 1.88349 1.92843 1.90557 1.93268 1.89231 1.91294 1.89105 1.92858 1.87685 1.90117 1.93964 1.90597 1.91110 1.97594 1.86271 1.95405 1.90521 1.90397 1.85730 2.11772 2.10718 2.05809 1.98015 1.93884 1.83467 1.90871 1.91707 1.88079 1.96380 1.93976 1.87727 1.94923 1.86684 1.86088 2.10189 2.10316 2.07762 2.07259 2.14978 2.06059 2.11224 2.09847 2.07233 2.12166 2.06212 2.09934 2.09683 2.09130 2.09505 2.12257 2.08413 2.07644 2.11708 2.10191 2.06419 2.10569 2.08972 2.08772 2.10833 2.08549 2.08934 2.06753 2.11187 2.10365 2.09843 2.09218 2.09254 2.10428 2.08650 2.09240 2.06950 2.11065 2.10304 2.07397 2.10716 2.10205 2.09851 2.09129 2.09338 2.09543 2.09223 2.09553 2.07916 2.08137 2.12265 2.08608 2.09843 2.09868 1.94685 1.94676 1.93787 1.88598 1.87415 1.86867 1.02153 -1.09431 3.11455 -3.03735 1.12999 -0.94433 -1.02179 -3.11150 1.09486 3.03584 0.94613 -1.13069 1.17984 -3.00690 -0.98125 -2.89543 -0.79898 1.22667 0.94737 -1.13228 3.07022 -2.07503 2.12851 0.04783 -0.94683 -3.06659 1.14695 2.08528 -0.03448 -2.10412 3.00666 -0.15552 -0.00909 3.11191 -0.96923 1.11844 -3.10370 1.17118 -3.02434 -0.96330 -3.05610 -0.96844 1.09261 0.96627 3.04844 -1.12462 3.05019 -1.15083 0.95930 -1.18078 0.90139 3.01151 0.72295 -2.45349 -1.34908 1.75767 2.91123 -0.26521 1.85966 -2.26483 -0.23525 -1.26148 0.89722 2.92680 2.97708 -1.10534 0.92553 0.80201 3.00278 -1.24953 -1.25867 0.94209 2.97297 -2.78997 0.37492 1.29757 -1.82072 -0.73226 2.43263 -1.34454 1.77816 0.86428 -2.29621 2.89773 -0.26276 3.10221 -0.05186 -0.00504 3.12407 -3.10092 0.04487 0.00631 -3.13108 -3.12384 0.00781 -0.00435 3.12730 3.12090 -0.02548 0.00245 3.13927 3.11783 -0.03579 -0.00515 3.12442 -3.11971 0.01416 0.00341 3.13729 0.00249 -3.12189 -3.12636 0.03244 -0.00515 -3.13734 3.13224 0.00005 0.00348 -3.13952 -3.12820 0.01198 0.00022 -3.14159 -3.13669 0.00468 0.00395 -3.14067 -3.12562 0.01293 -0.00048 3.13847 -3.13434 0.00461 -0.00122 3.13647 3.12325 -0.02225 -0.31565 -2.42647 1.77403 2.84351 0.73269 -1.35000 0.00257 -3.13510 3.13476 -0.00291 -3.13977 -0.00066 0.00323 -3.14085 3.13795 -0.00115 -0.00343 3.14066 -0.00093 3.14017 -3.13949 0.00161 -0.00079 3.14129 -3.13974 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.023352 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.733274e-08 Optimization completed on the basis of negligible forces. -- 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 R59 R60 R61 R62 R63 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 30 31 31 31 29 10 5 6 9 7 8 10 7 32 33 8 34 35 36 37 38 39 13 40 41 11 12 42 43 14 15 44 16 17 18 19 20 21 22 45 23 46 25 47 26 48 27 49 28 50 24 31 24 51 52 29 53 29 54 30 55 30 56 57 58 59 60 1.826 1.2716 1.4819 1.4851 1.4832 1.4771 1.4801 1.3959 1.5436 1.1211 1.1045 1.5397 1.106 1.1194 1.1092 1.1003 1.1018 1.1081 1.5263 1.1091 1.1198 1.5346 1.5637 1.1071 1.1028 1.5361 1.5385 1.1081 1.4177 1.415 1.42 1.4176 1.4178 1.4161 1.4158 1.0968 1.4141 1.0973 1.4107 1.0966 1.4146 1.0947 1.411 1.0966 1.4135 1.0977 1.4208 1.5199 1.4113 1.0961 1.0972 1.4088 1.0939 1.4057 1.094 1.4148 1.0959 1.4127 1.0959 1.0958 1.1037 1.1052 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 5 5 6 7 7 8 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 5 5 36 4 4 4 6 6 38 3 3 3 13 13 40 2 2 4 10 10 10 12 12 42 11 11 11 14 14 15 9 9 16 12 12 18 12 12 20 13 13 22 13 13 23 14 14 25 14 14 26 15 15 27 15 15 28 16 16 24 17 17 24 22 22 23 18 18 29 19 19 29 20 20 30 21 21 30 1 1 25 27 27 28 22 22 22 58 58 59 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 29 29 29 30 30 30 31 31 31 31 31 31 6 9 9 8 10 10 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 13 40 41 40 41 41 4 11 11 12 42 43 42 43 43 14 15 44 15 44 44 16 17 17 18 19 19 20 21 21 22 45 45 23 46 46 25 47 47 26 48 48 27 49 49 28 50 50 24 31 31 24 51 51 23 52 52 29 53 53 29 54 54 30 55 55 30 56 56 25 26 26 28 57 57 58 59 60 59 60 60 110.8979 112.8074 112.6646 113.2662 126.8991 119.4919 110.2756 111.4202 108.7776 109.0371 109.3564 107.9225 110.3678 108.6657 111.7862 109.2132 108.8306 107.9153 110.4934 109.1801 110.7353 108.4194 109.6024 108.3495 110.5004 107.5373 108.9307 111.1314 109.2041 109.4953 113.2115 106.7203 111.9615 109.1607 109.0924 106.4166 121.3365 120.7341 117.9187 113.458 111.085 105.1164 109.3617 109.841 107.7604 112.5179 111.1443 107.5613 111.6815 106.9585 106.6188 120.4271 120.5056 119.038 118.749 123.1765 118.0616 121.0236 120.2333 118.7344 121.5632 118.1528 120.2801 120.14 119.821 120.0385 121.6154 119.4116 118.9706 121.3005 120.431 118.268 120.6474 119.7295 119.6196 120.799 119.4892 119.7103 118.4603 120.9926 120.5395 120.2312 119.8732 119.8934 120.5664 119.5469 119.8864 118.5738 120.9312 120.495 118.8301 120.7309 120.439 120.236 119.8218 119.9419 120.059 119.8753 120.0655 119.1272 119.2544 121.6183 119.5235 120.2311 120.2454 111.5465 111.5442 111.0288 108.0627 107.3689 107.0742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D157 D158 D159 D160 D161 D162 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 40 40 41 41 2 2 2 4 4 4 10 10 10 42 42 42 43 43 43 11 11 15 15 44 44 11 11 14 14 44 44 9 9 17 17 9 9 16 16 12 12 19 19 12 12 18 18 12 12 21 21 12 12 20 20 13 13 45 45 13 13 46 46 14 14 47 47 14 14 48 48 15 15 49 49 15 15 50 50 16 16 31 31 16 16 16 24 24 24 17 17 51 51 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 31 31 31 31 31 31 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 7 32 33 7 32 33 8 34 35 8 34 35 13 40 41 13 40 41 5 36 37 5 36 37 6 38 39 6 38 39 2 11 2 11 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 16 17 16 17 16 17 12 42 43 12 42 43 14 15 44 14 15 44 14 15 44 18 19 18 19 18 19 20 21 20 21 20 21 22 45 22 45 23 46 23 46 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 24 31 24 31 24 51 24 51 29 53 29 53 29 54 29 54 30 55 30 55 30 56 30 56 23 52 23 52 58 59 60 58 59 60 22 52 22 52 1 26 1 26 1 25 1 25 28 57 28 57 27 57 27 58.5307 -62.6979 178.4515 -174.0232 64.7481 -54.1024 -58.5458 -178.2773 62.7308 173.9302 54.1986 -64.7933 67.5802 -172.3063 -56.2458 -165.9114 -45.7979 70.2626 54.2803 -64.8733 175.9119 -118.9 121.9465 2.7317 -54.2471 -175.7002 65.7191 119.4896 -1.9635 -120.5442 172.2745 -8.9091 -0.5257 178.2907 -55.5353 64.0781 -177.8339 67.1025 -173.2841 -55.1961 -175.1061 -55.4926 62.5954 55.3632 174.6644 -64.4386 174.7636 -65.9353 54.9617 -67.6541 51.6471 172.544 41.4761 -140.5132 -77.2357 100.775 166.8593 -15.13 106.5497 -129.7639 -13.4815 -72.2741 51.4123 167.6947 170.5862 -63.3171 53.0447 45.964 172.0607 -71.5775 -72.1044 53.9923 170.354 -159.8873 21.4434 74.3065 -104.3628 -41.9893 139.3414 -77.0233 101.8921 49.5353 -131.5493 166.0376 -15.0471 177.7499 -2.9675 -0.2898 178.9929 -177.6751 2.5611 0.3629 -179.4009 -178.9856 0.443 -0.2477 179.1808 178.817 -1.4576 0.1391 179.8645 178.6375 -2.0507 -0.2938 179.018 -178.7461 0.8118 0.1939 179.7518 0.1446 -178.8563 -179.1229 1.8761 -0.2982 -179.7577 179.4651 0.0056 0.1988 -179.8816 -179.2322 0.6874 0.0135 -179.9989 -179.7177 0.2699 0.2269 -179.9467 -179.0857 0.7407 -0.0263 179.8219 -179.5832 0.265 -0.0734 179.7036 178.9323 -1.2908 -18.7634 -139.7126 100.9491 162.2564 41.3071 -78.0312 0.1516 -179.6246 179.611 -0.1652 -179.8934 -0.0378 0.1866 -179.9578 179.7893 -0.0661 -0.1983 179.9463 -0.0544 179.9168 -179.8806 0.0905 -0.0452 179.9837 -179.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7546999999997 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-0.11511 -0.18340 0.09142 -0.00305 0.07996 -0.05171 0.02849 -0.12067 -0.17515 0.24687 -0.01986 0.00029 -0.00002 0.00017 -0.00028 -0.00436 -0.05508 0.00047 0.00834 -0.00961 0.00007 -0.05836 0.02271 0.00777 0.01118 0.01708 -0.00418 -0.01576 -0.08546 0.00461 -0.05108 0.00181 -0.01769 -0.00969 -0.01447 -0.00029 -0.00006 -0.00046 0.00007 0.00007 0.01758 -0.00213 -0.00497 0.01170 -0.00032 -0.00006 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 3.6149 -0.8299 -0.8782 3.8115 -189.5568 -202.1499 -179.7930 -2.7597 2.1622 -4.6176 0.9431 -11.6500 10.7069 -2.7597 2.1622 -4.6176 66.7474 148.4209 -1.7848 112.8351 54.7887 21.2302 36.8463 13.9942 -48.8315 32.6052 -19352.8817 -7022.4840 -1699.6133 -1150.9610 58.4917 -713.6918 -21.0363 27.9812 6.2462 -4316.3847 -3309.2560 -1353.5105 -18.6792 163.5084 -140.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7546999999997 AuxInfo=1/0/N:31,30,27,28,23,24,17,20,21,18,19,25,26,5,6,7,8,16,11,9,22,13,15,14,29,12,10,1,3,4,2/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.3,27.3,31.1/rA:60ClO1NNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22s23;s18;s19;s20;s21;s1s25s26;s27s28;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1601252 0.0591505 0.0484736 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= 345 345 345 345 347 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 23591 LenP2D= 69903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 7.36D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 344 344 344 344 345 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1688.72146372840 -1688.77681815557 -0.055354427171 -1689.08187812064 -0.305059965071 -1687.73773832238 1.344139798258 -1689.13831139973 -1.400573077345 -1689.27767280597 -0.139361406243 -1689.28236860631 -0.004695800342 -1689.28304169183 -0.000673085517 -1689.28339362887 -0.000351937038 -1689.28341315385 -0.000019524981 -1689.28345424278 -0.000041088924 -1689.28345356674 0.000000676037 -1689.28345511108 -0.000001544343 -1689.28345538690 -0.000000275817 -1689.28345553789 -0.000000150994 -1689.28345554239 -0.000000004500 -1689.28345554271 -0.000000000320 -1689.28345554283 -0.000000000120 -1689.28345554287 -0.000000000037 -1689.28345554 19 1.683768811247e+03 -9.968891009317e+03 3.587145894263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978316. IVT= 448062 IEndB= 448062 NGot= 2818572288 MDV= 306385101 LenX= 306385101 LenY= 306243284 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42221212e+00 -3.26502063e-01 -3.45516735e-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 58 59 60 17 8 7 7 6 6 6 6 6 6 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 1 1 -0.019086029 -0.042862805 0.003146363 -0.013061432 0.050005318 0.009073785 0.000524972 -0.000248483 -0.009257868 -0.010661280 0.000581956 0.012249741 -0.011781470 -0.000762880 -0.006077168 -0.005496148 0.000914574 -0.009977118 0.002902940 0.006486872 -0.003545741 0.001740107 0.003321189 -0.003121789 0.007012921 -0.000240926 -0.005214479 0.019695832 -0.034938105 -0.001917195 -0.005826633 0.001752694 0.008396281 0.004600943 -0.012454548 -0.007205251 -0.009524787 0.019768714 0.011638928 0.023087587 0.046020018 0.004055680 0.028128478 -0.030272020 0.017513501 0.002831383 -0.000799425 -0.009898884 0.006999853 -0.006789214 0.010547257 -0.003866312 -0.015303024 -0.011281419 -0.012035564 -0.016769488 0.014286037 -0.025191033 0.006718942 0.005892668 0.001837022 0.015329355 -0.015164307 -0.002533699 -0.003988535 -0.011671960 0.007995517 -0.006952996 0.006179821 0.006671064 -0.008980271 0.004591470 -0.000118841 -0.007386546 -0.015333881 -0.005633398 -0.005024272 0.013887523 -0.011318121 0.000804610 0.003431275 0.004214219 0.009244557 -0.008629828 0.012151047 0.027692037 -0.001269198 -0.008568999 0.009004057 -0.005145030 -0.003228466 -0.004263314 -0.007206792 -0.001749302 -0.002483288 0.013918963 0.008561798 -0.001078892 -0.003102783 0.004973492 0.003434505 -0.002443577 -0.001949069 0.000325218 0.013915046 0.005527494 -0.002906803 -0.009398982 -0.005552708 -0.002817330 0.004641316 -0.006670439 0.000468784 0.003433858 0.005425523 0.004203648 -0.008295086 -0.000642118 0.009274941 -0.001672432 0.002683277 -0.001022232 0.013635475 0.002671475 -0.009209369 -0.002232460 -0.003940706 0.002571782 -0.000142616 0.005063523 0.001738392 -0.004226618 -0.005190945 0.004275065 -0.000686951 -0.001404623 0.003069638 0.006396197 0.002325789 0.003565986 -0.004765497 0.003060167 0.005674085 0.003235559 0.002419307 -0.008198114 0.003330447 0.007125474 -0.001497548 -0.000273967 0.003513698 -0.004245023 0.004152246 0.001873496 -0.005298862 -0.003950846 -0.001486252 -0.005341261 -0.003160711 -0.002687570 -0.004243411 0.003869706 -0.006623711 -0.000124031 0.001718449 0.001739589 0.005199687 -0.004108549 -0.004491521 0.004627900 -0.002568193 -0.003809693 0.003308179 -0.004357950 0.002681540 -0.005209883 -0.002505400 0.004091341 0.002330195 -0.007327066 0.050005318 0.010585027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1689.31742042597 -1689.31743939607 -0.000018970100 -1689.31787075373 -0.000431357658 -1689.31787094343 -0.000000189707 -1689.31787123186 -0.000000288428 -1689.31787164444 -0.000000412577 -1689.31787174605 -0.000000101614 -1689.31787175078 -0.000000004726 -1689.31787175096 -0.000000000178 -1689.31787175094 0.000000000019 -1689.31787175101 -0.000000000075 -1689.31787175 11 1.681618963445e+03 -9.839800623590e+03 3.523825104100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978316. IVT= 448062 IEndB= 448062 NGot= 2818572288 MDV= 306385101 LenX= 306385101 LenY= 306243284 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703077 -18.722504 -14.030342 -14.001264 -9.993917 -9.969850 -9.944094 -9.930969 -9.929619 -9.929534 -9.929124 -9.928269 -9.928122 -9.924516 -9.924447 -9.920845 -9.920058 -9.916360 -9.915044 -9.914092 -9.911680 -9.906587 -9.903920 -9.903623 -9.903251 -9.903181 -9.902729 -9.902616 -9.901220 -9.898119 -9.893674 -9.182099 -7.007817 -6.994155 -6.993823 -0.938006 -0.871126 -0.834935 -0.813308 -0.784113 -0.778260 -0.765187 -0.732365 -0.709865 -0.707010 -0.694102 -0.689544 -0.673456 -0.672033 -0.668996 -0.649586 -0.621073 -0.606472 -0.599462 -0.587578 -0.566315 -0.547089 -0.546655 -0.540253 -0.534131 -0.517672 -0.515031 -0.489674 -0.471795 -0.456070 -0.455538 -0.446025 -0.435976 -0.430377 -0.428582 -0.426697 -0.421274 -0.415331 -0.413819 -0.408488 -0.397830 -0.393305 -0.390943 -0.387293 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0.999379 1.002631 1.021266 1.030499 1.032258 1.040241 1.046615 1.049232 1.059864 1.065724 1.078133 1.080830 1.089878 1.103178 1.111583 1.113355 1.120884 1.137072 1.151044 1.154837 1.164171 1.179339 1.179850 1.195011 1.203725 1.220088 1.226562 1.247210 1.264722 1.272587 1.276126 1.294618 1.328324 1.346324 1.350687 1.373725 1.405183 1.445362 1.471471 1.473979 1.498735 1.522559 1.534525 1.561349 1.724141 5.875021 5.906113 5.910409 8.806647 22.272934 22.332277 22.370774 22.485990 22.508560 22.528428 22.545915 22.557304 22.559452 22.561661 22.565939 22.572367 22.606365 22.628851 22.633324 22.641995 22.644540 22.665356 22.675745 22.675974 22.690230 22.697587 22.709190 22.732241 22.768791 22.789922 22.791463 31.510374 31.532235 41.579548 217.708191 137.016898 29.117488 22.046306 22.049108 15.957115 15.956537 15.957338 15.957171 15.957242 15.956608 15.954785 15.957497 15.957134 15.954364 15.954819 15.954353 15.954524 15.956332 15.954812 15.955117 15.955185 15.955775 15.955741 15.954909 15.954812 15.955569 15.956273 15.955126 15.954340 15.953585 15.956086 21.398081 20.479123 20.497496 20.497522 2.382873 1.845828 1.973404 1.805785 1.665235 1.498181 1.963773 1.691123 1.530078 1.494177 1.604519 1.562632 1.732073 1.614788 1.785228 1.654321 1.475499 1.663511 1.529485 1.519975 1.492521 1.479945 1.487862 1.513508 1.431939 1.370685 1.466076 1.268927 1.132057 1.182209 1.108827 1.289494 1.293411 1.225634 1.212108 1.221788 1.414868 1.272745 1.279149 1.352789 1.298858 1.302836 1.245340 1.333040 1.474833 1.356256 0.972801 1.190554 1.212135 1.361833 1.288923 1.211469 1.278895 1.380502 1.412169 1.383354 1.364833 1.525139 1.274327 1.281335 1.258544 1.401296 1.371675 1.259856 1.466230 1.447355 1.443774 1.459125 1.515114 1.733708 2.375880 1.142932 1.482489 1.148632 1.161167 1.190427 1.396587 1.990718 2.342357 1.677983 1.379433 1.540959 1.379734 1.382421 1.400660 1.492131 2.109779 2.619390 1.154860 1.202459 1.673213 1.344637 1.362331 1.202425 1.253781 1.514339 1.323774 1.256833 1.272195 1.279660 1.213646 1.330904 1.234067 1.350363 1.329542 1.239906 1.205669 1.222414 1.316628 1.252213 1.286426 1.299235 1.310084 1.314117 1.319838 1.233936 1.270103 1.334646 1.339724 1.304217 1.224452 1.306491 1.305071 1.363043 1.390744 1.335675 1.329595 1.195805 1.149255 1.397394 1.210753 1.227253 1.514607 1.363195 1.302421 1.331393 1.423054 1.271223 1.360907 1.497604 1.472186 1.505098 1.252459 1.537500 1.415594 1.551074 1.397929 1.403385 1.571290 1.541393 1.646704 1.537890 1.697996 1.511533 1.526283 1.576262 1.484528 1.579014 1.508413 1.691343 1.789713 1.792479 1.637134 1.666529 1.668757 1.842100 1.693869 1.674849 1.747021 2.044472 2.032321 1.714336 1.709281 1.825053 2.270634 1.608783 1.765070 1.696962 1.820164 1.953635 1.757543 1.906020 1.907144 2.054747 1.847807 2.041079 2.147978 2.216923 2.015569 2.141623 2.236461 1.899186 1.811431 1.844627 2.185110 2.048710 2.144672 2.053827 2.015815 2.047665 2.048106 2.062211 2.683898 2.307045 2.182849 2.316518 2.158625 2.103156 1.878237 2.098518 2.084908 1.938936 2.090818 1.916222 2.243024 2.224203 2.887919 2.403865 2.789826 3.013219 2.740658 2.464936 2.619486 2.467373 2.127832 2.027686 2.191517 3.005693 2.158848 2.285760 2.345856 2.674406 2.571278 2.558214 2.501318 2.397990 2.352329 2.411896 2.369623 2.618750 2.520875 2.497461 2.423513 2.679061 2.725178 2.834248 2.783862 2.786954 2.802499 2.849673 2.800492 2.879584 2.910420 2.840345 2.910930 2.946988 2.987228 2.898160 2.965382 2.946195 2.919740 2.932718 2.888605 2.909885 2.796704 2.878353 2.967623 2.904557 2.888223 2.864712 2.798156 2.879965 2.756169 2.890026 3.309638 2.802074 2.795086 2.831440 2.630754 2.739758 2.787257 2.652058 2.719797 2.676521 2.735561 2.826151 2.839543 2.866451 2.601880 2.635391 2.775054 2.849016 2.849839 2.889871 2.753150 2.811597 2.944181 2.925123 2.988311 3.011644 3.024370 3.345530 3.030397 3.401460 3.777648 5.165039 16.519399 16.515604 16.580783 34.859795 57.409489 57.408238 57.405014 57.408281 57.405536 57.407626 57.414363 57.408746 57.407786 57.407165 57.408806 57.410137 57.381451 57.396683 57.400743 57.390595 57.393743 57.391103 57.392911 57.388078 57.397582 57.399358 57.398348 57.390318 57.381853 57.382823 57.385249 80.072733 80.073223 105.843693 561.919195 1.681618963445D+03 PT26314S Mon May 1 02:00:15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74381 1.22405 0.97428 1.00995 1.08676 0.92225 1.79918 1.78647 1.80346 0.22771 0.22814 0.22692 0.87707 0.72200 0.93643 0.89065 0.59851 0.95045 1.13244 0.85923 0.96857 0.85073 1.21440 1.13260 1.05992 0.39037 0.25339 0.37192 1.15939 0.83084 0.83312 0.75274 0.90427 0.90758 1.21226 0.05538 0.02031 0.39018 1.15917 0.83107 0.81998 0.67857 0.98867 0.95052 1.15125 0.12375 0.04464 0.36615 1.17425 0.81412 0.72980 0.63310 0.86534 0.87064 0.92929 0.03209 0.12138 0.19125 1.17427 0.81415 0.73279 0.61944 0.88738 0.85422 0.91804 0.06178 0.10403 0.20056 1.17424 0.81415 0.73193 0.64102 0.89387 0.83862 0.93349 0.08605 0.11184 0.19398 1.17423 0.81417 0.73040 0.63079 0.86763 0.85314 0.94932 0.05901 0.12022 0.19424 1.17424 0.81407 0.73077 0.66419 0.82056 0.93128 0.92473 0.07181 0.17315 0.22082 1.17447 0.81389 0.78668 0.24794 0.84310 0.90931 0.75802 0.07564 0.06614 0.14861 1.17420 0.81404 0.72359 0.68477 0.91394 0.90309 0.89038 0.23055 0.14018 0.15151 1.17424 0.81382 0.71625 0.71006 0.89317 0.87553 0.88989 0.09805 0.05606 0.14491 1.17434 0.81387 0.75754 0.35904 0.82256 0.86520 0.92865 0.10414 -0.04319 -0.25111 1.17433 0.81380 0.75527 0.37325 0.79924 0.89122 0.92960 0.12905 -0.09388 -0.30171 1.17433 0.81379 0.75737 0.34793 0.91512 0.86479 0.84081 -0.22955 -0.04774 0.03335 1.17430 0.81389 0.74685 0.55761 0.83352 0.89080 0.92925 0.22601 0.17390 0.19463 1.17433 0.81402 0.74983 0.54002 0.82791 0.88214 0.93542 0.20380 0.13379 0.23111 1.17432 0.81398 0.75174 0.53749 0.80360 0.90418 0.94054 0.22625 0.09543 0.18351 1.17430 0.81396 0.75023 0.53120 0.80304 0.91052 0.94284 0.18027 0.08670 0.17218 1.17431 0.81394 0.75186 0.53400 0.92525 0.88569 0.84185 0.05490 0.17572 0.23940 1.17432 0.81396 0.75363 0.52599 0.93537 0.87360 0.83957 0.20705 0.12440 0.18263 1.17437 0.81396 0.75920 0.35397 0.80962 0.88368 0.90817 0.05732 -0.11266 -0.10900 1.17438 0.81408 0.75633 0.50246 0.81235 0.88347 0.92776 0.20631 0.11237 0.02476 1.17435 0.81402 0.75111 0.54562 0.82430 0.89348 0.91945 0.21408 0.20227 0.09397 1.17435 0.81402 0.75233 0.51208 0.79774 0.91474 0.92091 0.16913 0.08944 0.06469 1.17434 0.81400 0.74970 0.52946 0.80468 0.90441 0.92613 0.21426 0.03525 0.09711 1.17438 0.81407 0.75567 0.51264 0.93812 0.86246 0.82456 0.16389 0.06515 0.13710 1.17438 0.81410 0.75617 0.50930 0.91893 0.87422 0.83274 -0.02461 0.17468 0.20643 1.17435 0.81398 0.75128 0.61899 0.83818 0.80685 0.96226 0.19255 -0.01693 0.04464 1.17438 0.81413 0.75525 0.51926 0.92410 0.87374 0.82937 0.05400 0.15342 0.15026 1.17415 0.81428 0.72547 0.71834 0.93260 0.93306 0.89067 0.23666 0.23723 0.15953 0.51804 0.28241 0.51712 0.23819 0.51826 0.26049 0.51843 0.28481 0.51713 0.25850 0.52063 0.24347 0.50964 0.23117 0.51757 0.26413 0.51725 0.24965 0.52109 0.28106 0.51759 0.24927 0.51301 0.23306 0.52273 0.25001 0.51746 0.20251 0.52115 0.23315 0.51929 0.22822 0.52138 0.22237 0.52240 0.21988 0.52201 0.24255 0.52132 0.24868 0.52074 0.23916 0.51666 0.23082 0.51713 0.22999 0.52146 0.25083 0.52150 0.25056 0.52088 0.24851 0.51406 0.26100 0.51421 0.26186 0.51198 0.24923 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 58 59 60 Cl O N N C C C C C C 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 H H -0.008087 -0.233584 -0.066065 -0.113787 -0.361245 -0.366666 -0.419189 -0.393130 -0.525646 0.176221 -0.626253 -0.371967 0.468963 0.529838 0.529810 -0.540766 -0.492368 -0.431039 -0.365225 -0.396915 -0.430530 0.461384 -0.214269 -0.432651 -0.209436 -0.249322 -0.248038 -0.236336 -0.186139 -0.247903 -0.821987 0.199550 0.244694 0.221245 0.196758 0.224375 0.235898 0.259190 0.218299 0.233095 0.197845 0.233137 0.253925 0.227259 0.280030 0.245699 0.252489 0.256253 0.257724 0.235437 0.230004 0.240097 0.252522 0.252883 0.227712 0.227939 0.230612 0.224937 0.223932 0.238788 0.00000 -9.96985 -9.94409 -9.93097 -9.92962 -9.92953 -9.92912 -9.92827 -9.92812 -9.92452 -9.92445 -9.92084 -9.92006 -9.91636 -9.91504 -9.91409 -9.91168 -9.90659 -9.90392 -9.90362 -9.90325 -9.90318 -9.90273 -9.90262 -9.90122 -9.89812 -9.89367 -9.18210 -7.00782 -6.99415 -6.99382 -0.93801 -0.87113 -0.83493 -0.81331 -0.78411 -0.77826 -0.76519 -0.73236 -0.70986 -0.70701 -0.69410 -0.68954 -0.67346 -0.67203 -0.66900 -0.64959 -0.62107 -0.60647 -0.59946 -0.58758 -0.56631 -0.54709 -0.54665 -0.54025 -0.53413 -0.51767 -0.51503 -0.48967 -0.47180 -0.45607 -0.45554 -0.44602 -0.43598 -0.43038 -0.42858 -0.42670 -0.42127 -0.41533 -0.41382 -0.40849 -0.39783 -0.39330 -0.39094 -0.38729 -0.38378 -0.37811 -0.37410 -0.37011 -0.36703 -0.36461 -0.36222 -0.35542 -0.35086 -0.34807 -0.34125 -0.33658 -0.33293 -0.32913 -0.32533 -0.32039 -0.31714 -0.31266 -0.31173 -0.30492 -0.30233 -0.29862 -0.29779 -0.29220 -0.28986 -0.28376 -0.26916 -0.24272 -0.22643 -0.22269 -0.22167 -0.21578 -0.21260 -0.20327 -0.19299 -0.17720 -0.05524 -0.05174 -0.04023 -0.03643 -0.03528 -0.03162 -0.02029 -0.01526 0.06049 0.06873 0.07086 0.07841 0.08567 0.08734 0.08949 0.09412 0.09469 0.09797 0.09922 0.10092 0.10983 0.11293 0.11689 0.12361 0.12968 0.13241 0.13326 0.13606 0.13913 0.14147 0.14250 0.14353 0.14576 0.15179 0.15325 0.15670 0.15848 0.16255 0.16586 0.17050 0.17221 0.17445 0.17748 0.17926 0.18457 0.18875 0.18909 0.19701 0.19863 0.20132 0.20546 0.21182 0.21816 0.22248 0.22454 0.23091 0.23400 0.24045 0.24697 0.25009 0.25348 0.25397 0.26115 0.26523 0.26958 0.27456 0.27786 0.27916 0.28622 0.29051 0.29502 0.29909 0.30388 0.30629 0.30806 0.31569 0.32294 0.32356 0.32906 0.33197 0.33901 0.34342 0.34498 0.34620 0.34827 0.35411 0.35524 0.36097 0.36240 0.36488 0.36669 0.37299 0.37543 0.37686 0.37914 0.38322 0.38716 0.39185 0.39559 0.40430 0.40572 0.40610 0.40898 0.41037 0.41313 0.42058 0.42176 0.42573 0.42593 0.42798 0.43737 0.44242 0.44407 0.44743 0.45227 0.45715 0.46895 0.46967 0.47685 0.48199 0.48873 0.49520 0.49972 0.50371 0.51033 0.51969 0.52884 0.53551 0.53751 0.55379 0.55496 0.55984 0.57190 0.57834 0.59069 0.60037 0.60239 0.61649 0.62449 0.62497 0.63061 0.63370 0.63885 0.64774 0.66389 0.66952 0.67483 0.68784 0.69098 0.69381 0.70160 0.71302 0.71455 0.74070 0.74619 0.75058 0.76336 0.77905 0.78466 0.78626 0.81431 0.82010 0.83044 0.85763 0.86782 0.87869 0.88555 0.89568 0.89992 0.91050 0.91524 0.91959 0.92035 0.92743 0.93982 0.94923 0.95931 0.96511 0.96888 0.97964 0.98529 0.99938 1.00263 1.02127 1.03050 1.03226 1.04024 1.04662 1.04923 1.05986 1.06572 1.07813 1.08083 1.08988 1.10318 1.11158 1.11335 1.12088 1.13707 1.15104 1.15484 1.16417 1.17934 1.17985 1.19501 1.20373 1.22009 1.22656 1.24721 1.26472 1.27259 1.27613 1.29462 1.32832 1.34632 1.35069 1.37373 1.40518 1.44536 1.47147 1.47398 1.49873 1.52256 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74383 1.22402 0.97456 1.01042 1.08732 0.92795 1.79812 1.78631 1.80314 0.22814 0.22871 0.22729 0.85933 0.71273 0.92812 0.89546 0.65672 0.96874 1.13252 0.85919 0.97150 0.86346 1.23427 1.08197 1.06142 0.42579 0.25347 0.38271 1.15941 0.83087 0.83094 0.75562 0.89617 0.90020 1.21246 0.06500 0.03005 0.41290 1.15921 0.83107 0.82073 0.69213 0.99319 0.94595 1.13522 0.14887 0.05969 0.34099 1.17432 0.81416 0.73031 0.63698 0.85893 0.86455 0.91355 0.03932 0.12712 0.18871 1.17433 0.81418 0.73212 0.62608 0.88564 0.83220 0.91606 0.08128 0.09395 0.19843 1.17429 0.81417 0.73164 0.65136 0.89132 0.82031 0.93306 0.08617 0.10485 0.19878 1.17428 0.81417 0.73020 0.64640 0.85975 0.85510 0.93363 0.06345 0.12550 0.18706 1.17431 0.81411 0.72890 0.68535 0.80547 0.92929 0.90882 0.06680 0.17201 0.20923 1.17455 0.81394 0.78663 0.27581 0.83045 0.88761 0.75423 0.09094 0.05877 0.13698 1.17426 0.81407 0.72126 0.70095 0.90134 0.89732 0.88130 0.21423 0.12792 0.14830 1.17428 0.81387 0.71497 0.72014 0.88831 0.86196 0.88597 0.12437 0.05648 0.14171 1.17441 0.81395 0.75644 0.39343 0.82770 0.83765 0.91424 0.05988 0.00422 -0.24518 1.17441 0.81389 0.75227 0.43008 0.79213 0.86994 0.91355 0.11605 -0.06397 -0.28616 1.17441 0.81388 0.75465 0.39856 0.88717 0.83116 0.85812 -0.18575 0.00275 -0.07351 1.17437 0.81392 0.74761 0.58418 0.84511 0.85792 0.91622 0.22371 0.20357 0.18182 1.17438 0.81406 0.74946 0.56378 0.83438 0.85083 0.93023 0.18142 0.14868 0.22060 1.17439 0.81402 0.75233 0.55979 0.79416 0.88357 0.93451 0.21781 0.08934 0.17839 1.17437 0.81401 0.74979 0.56695 0.79687 0.88880 0.93290 0.19188 0.09743 0.16925 1.17437 0.81399 0.75129 0.55848 0.89496 0.85537 0.86607 0.07907 0.15722 0.23250 1.17439 0.81403 0.75224 0.55790 0.90773 0.84670 0.85885 0.20293 0.16034 0.16963 1.17443 0.81402 0.75778 0.38860 0.82406 0.84703 0.89737 0.00796 -0.03926 -0.11593 1.17442 0.81413 0.75551 0.51505 0.83126 0.85278 0.91967 0.19128 0.15361 0.00478 1.17439 0.81407 0.75088 0.56198 0.83449 0.86186 0.91464 0.19802 0.20024 0.07587 1.17438 0.81407 0.75306 0.52713 0.79924 0.89798 0.91945 0.17784 0.09723 0.05639 1.17437 0.81405 0.75081 0.53764 0.80452 0.88442 0.92907 0.20064 0.04769 0.09158 1.17442 0.81412 0.75587 0.52469 0.91223 0.83838 0.85325 0.16205 0.09755 0.09098 1.17442 0.81414 0.75577 0.51957 0.89228 0.84521 0.86639 0.00729 0.15884 0.18389 1.17451 0.81398 0.75030 0.65406 0.81136 0.76649 0.95300 0.18592 0.01335 -0.01201 1.17442 0.81417 0.75520 0.53765 0.89824 0.85036 0.85385 0.07509 0.18311 0.10189 1.17420 0.81432 0.72342 0.73245 0.92839 0.92840 0.87342 0.24592 0.23847 0.15617 0.50938 0.29953 0.51308 0.25010 0.51471 0.27054 0.50996 0.29256 0.51153 0.26545 0.51693 0.25649 0.50452 0.23423 0.51249 0.27194 0.51217 0.26632 0.51196 0.29285 0.51132 0.26982 0.51001 0.23509 0.51697 0.25218 0.51309 0.22087 0.51622 0.24833 0.51482 0.24273 0.51737 0.23028 0.51660 0.24676 0.51669 0.26071 0.51642 0.25961 0.51603 0.25247 0.51162 0.23421 0.51182 0.23414 0.51616 0.26059 0.51639 0.26026 0.51598 0.25679 0.51107 0.26373 0.50922 0.26616 0.50708 0.25747 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 58 59 60 Cl O N N C C C C C C 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 H H -0.060924 -0.266299 -0.093643 -0.127046 -0.347945 -0.354265 -0.405951 -0.389535 -0.494295 0.190089 -0.580956 -0.382072 0.463244 0.487804 0.538557 -0.548426 -0.467826 -0.398304 -0.382261 -0.383325 -0.444742 0.443933 -0.212495 -0.386452 -0.216788 -0.234796 -0.223541 -0.217808 -0.110952 -0.243978 -0.815170 0.191091 0.236820 0.214760 0.197478 0.223019 0.226580 0.261248 0.215564 0.221503 0.195190 0.218852 0.254907 0.230851 0.266049 0.235450 0.242452 0.252355 0.236643 0.222593 0.223972 0.231506 0.254162 0.254032 0.223248 0.223350 0.227223 0.225201 0.224615 0.235455 0.00000 1.35871553e+00 -2.60254829e-01 -5.13787070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4535 -0.6615 -1.3059 3.7510 -191.1851 -207.5182 -178.2326 -7.5625 1.8868 -5.7628 1.1268 -15.2062 14.0794 -7.5625 1.8868 -5.7628 121.0817 160.4472 -19.7319 121.3302 77.8694 6.1211 41.3684 14.6657 -60.5197 28.0153 -20977.7643 -7124.4337 -1940.5431 -1640.1594 116.0895 -954.8768 111.3067 133.4667 99.2236 -4630.2098 -3534.3054 -1387.0425 77.2471 227.8279 -209.4096 0 -1689.3178718 3.622E-9 9.758E-6 0.8377837,-11.3054573,10.4676736,-5.622551,1.4028181,-4.2845056 C01 [X(C27H29Cl1N2O1)] 1.3587155 -0.2602548 -0.5137871 @ -0.000009670 -0.000019140 -0.000011484 -0.000006966 0.000008551 0.000003993 0.000004980 0.000014178 0.000005975 0.000004369 0.000005205 0.000000487 0.000007330 -0.000002531 0.000008604 0.000004128 -0.000013371 0.000001274 -0.000008785 -0.000003903 -0.000002514 -0.000000277 0.000006473 0.000003201 -0.000014349 -0.000002546 0.000009235 0.000009573 -0.000022005 0.000005430 0.000007160 0.000004792 0.000022010 -0.000006418 -0.000026293 -0.000013511 0.000008045 -0.000010228 -0.000021507 -0.000003291 -0.000024379 -0.000027571 -0.000012274 0.000035251 -0.000008141 -0.000012477 0.000000899 0.000003898 0.000007506 0.000017536 0.000004581 0.000015163 0.000031436 0.000000756 0.000002549 0.000014265 -0.000000922 0.000026987 -0.000022531 0.000007790 0.000006214 -0.000010787 0.000013607 -0.000002099 -0.000009738 0.000007575 0.000005376 0.000002526 -0.000002994 -0.000002237 0.000007341 -0.000014262 -0.000013645 -0.000023212 0.000003137 -0.000006171 -0.000011866 0.000000642 -0.000009071 0.000006926 0.000003962 0.000000307 0.000004926 0.000005569 0.000019074 0.000029639 -0.000028267 -0.000000918 0.000002132 0.000006878 -0.000001215 0.000012151 -0.000001248 -0.000000126 -0.000003321 -0.000000667 -0.000002175 -0.000000782 -0.000005278 -0.000002985 0.000001246 0.000008624 -0.000000373 -0.000003541 0.000007274 -0.000003028 -0.000001168 -0.000001555 0.000001948 -0.000002002 -0.000000155 -0.000001400 -0.000001391 0.000010899 0.000000222 0.000001515 0.000008892 0.000009932 -0.000003899 0.000011685 -0.000005815 -0.000011143 -0.000000169 -0.000003542 -0.000004950 -0.000002321 -0.000001455 -0.000006965 0.000004317 -0.000001977 0.000004329 -0.000001895 -0.000002684 0.000001835 0.000004600 -0.000002417 -0.000011632 -0.000000167 -0.000000305 0.000002628 -0.000003148 -0.000001291 -0.000004102 -0.000004568 -0.000006275 0.000002952 0.000000336 -0.000002519 0.000007698 0.000003021 -0.000001272 -0.000006072 -0.000005639 -0.000001217 0.000000274 -0.000004764 0.000000125 0.000004814 -0.000011401 0.000000140 -0.000008207 -0.000009541 -0.000001385 0.000000284 0.000003657 -0.000000158 0.000008769 0.000007292 0.000000390 0.000006420 0.000008383 0.000007011 0.000007578 -0.000006240 -0.000000896 0.000006874 -0.000006105 0.000004628 0.000010262 -0.000001551 403.7546999999997 AuxInfo=1/0/N:31,30,27,28,23,24,17,20,21,18,19,25,26,5,6,7,8,16,11,9,22,13,15,14,29,12,10,1,3,4,2/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.3,27.3,31.1/rA:60ClO1NNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22s23;s18;s19;s20;s21;s1s25s26;s27s28;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000032143 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C27H29ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.7546999999997 0 1 AuxInfo=1/0/N:31,30,27,28,23,24,17,20,21,18,19,25,26,5,6,7,8,16,11,9,22,13,15,14,29,12,10,1,3,4,2/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.3,27.3,31.1/rA:60ClO1NNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22s23;s18;s19;s20;s21;s1s25s26;s27s28;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26143.inp" -scrdir="/scratch/" chk=000032143-Freq.chk nprocshared=8 mem=21GB #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 000032143 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 35 16 14 14 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 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 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 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| 0.000450 0.000084 0.091003 0.022336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.957923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2945.0386531248 376 872 376 115 115 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 60 60 60 1.00e+00 60 T C27H29ClN2O 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 0 0 0 403.7546999999997 AuxInfo=1/0/N:31,30,27,28,23,24,17,20,21,18,19,25,26,5,6,7,8,16,11,9,22,13,15,14,29,12,10,1,3,4,2/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.3,27.3,31.1/rA:60ClO1NNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22s23;s18;s19;s20;s21;s1s25s26;s27s28;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1601252 0.0591505 0.0484736 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= 30876 NPrTT= 155583 LenC2= 23591 LenP2D= 69903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 7.36D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 342 343 344 344 344 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1688.80811454686 -1688.11723086151 0.690883685344 -1688.87551451388 -0.758283652367 -1689.20945103186 -0.333936517979 -1689.24314016163 -0.033689129769 -1689.31181687375 -0.068676712125 -1689.31659360677 -0.004776733019 -1689.31735036884 -0.000756762069 -1689.31756176793 -0.000211399094 -1689.31756891304 -0.000007145103 -1689.31766913736 -0.000100224326 -1689.31766866953 0.000000467834 -1689.31766984591 -0.000001176381 -1689.31767008007 -0.000000234159 -1689.31767023448 -0.000000154409 -1689.31767024077 -0.000000006292 -1689.31767024130 -0.000000000531 -1689.31767024134 -0.000000000042 -1689.31767024142 -0.000000000078 -1689.31767024 19 1.681620061999e+03 -9.839802507511e+03 3.523826122146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2538978940. IVT= 448686 IEndB= 448686 NGot= 2818572288 MDV= 306384477 LenX= 306384477 LenY= 306242660 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 2818571308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2538548020. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 5.16D+02 9.31D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 1.28D+02 1.95D+00. 180 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 5.10D-01 7.12D-02. 180 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 2.17D-04 2.10D-03. 118 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 4.58D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 7.35D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 2.86D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 847 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.223 11.026 333.454 13.810 -10.034 274.263 493.845 27.479 584.137 54.592 -18.945 563.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8454.400S Mon May 1 02:18:06 2017 -100.70307 -18.72250 -14.03032 -14.00126 -9.99391 -9.96985 -9.94409 -9.93097 -9.92961 -9.92953 -9.92912 -9.92825 -9.92811 -9.92450 -9.92443 -9.92083 -9.92004 -9.91635 -9.91503 -9.91408 -9.91168 -9.90658 -9.90391 -9.90361 -9.90324 -9.90317 -9.90272 -9.90260 -9.90121 -9.89811 -9.89367 -9.18209 -7.00781 -6.99415 -6.99381 -0.93800 -0.87111 -0.83494 -0.81330 -0.78410 -0.77825 -0.76517 -0.73236 -0.70986 -0.70701 -0.69410 -0.68954 -0.67345 -0.67203 -0.66899 -0.64958 -0.62107 -0.60647 -0.59946 -0.58757 -0.56631 -0.54709 -0.54665 -0.54025 -0.53412 -0.51767 -0.51503 -0.48966 -0.47178 -0.45606 -0.45553 -0.44602 -0.43597 -0.43037 -0.42858 -0.42669 -0.42127 -0.41532 -0.41382 -0.40849 -0.39783 -0.39330 -0.39094 -0.38729 -0.38378 -0.37811 -0.37409 -0.37011 -0.36703 -0.36461 -0.36221 -0.35541 -0.35086 -0.34806 -0.34125 -0.33657 -0.33293 -0.32913 -0.32532 -0.32039 -0.31714 -0.31266 -0.31172 -0.30491 -0.30233 -0.29861 -0.29778 -0.29220 -0.28986 -0.28375 -0.26915 -0.24271 -0.22642 -0.22269 -0.22167 -0.21578 -0.21260 -0.20327 -0.19298 -0.17721 -0.05524 -0.05173 -0.04023 -0.03643 -0.03527 -0.03162 -0.02029 -0.01525 0.06049 0.06874 0.07086 0.07841 0.08568 0.08736 0.08950 0.09412 0.09470 0.09798 0.09922 0.10093 0.10984 0.11295 0.11689 0.12362 0.12970 0.13242 0.13327 0.13608 0.13914 0.14148 0.14251 0.14354 0.14577 0.15180 0.15325 0.15670 0.15848 0.16255 0.16587 0.17051 0.17222 0.17446 0.17748 0.17927 0.18458 0.18876 0.18910 0.19703 0.19864 0.20133 0.20547 0.21184 0.21817 0.22250 0.22456 0.23092 0.23402 0.24047 0.24698 0.25011 0.25350 0.25400 0.26117 0.26525 0.26962 0.27458 0.27787 0.27918 0.28624 0.29053 0.29505 0.29910 0.30390 0.30632 0.30807 0.31571 0.32295 0.32357 0.32907 0.33198 0.33902 0.34342 0.34501 0.34621 0.34830 0.35411 0.35527 0.36100 0.36241 0.36489 0.36670 0.37300 0.37543 0.37685 0.37915 0.38325 0.38719 0.39186 0.39561 0.40433 0.40573 0.40612 0.40900 0.41041 0.41319 0.42061 0.42178 0.42573 0.42594 0.42799 0.43736 0.44242 0.44407 0.44744 0.45228 0.45716 0.46895 0.46967 0.47684 0.48198 0.48875 0.49521 0.49972 0.50371 0.51033 0.51970 0.52883 0.53553 0.53752 0.55381 0.55498 0.55986 0.57191 0.57832 0.59071 0.60040 0.60238 0.61653 0.62452 0.62497 0.63060 0.63369 0.63887 0.64775 0.66386 0.66950 0.67484 0.68784 0.69096 0.69382 0.70163 0.71303 0.71453 0.74068 0.74619 0.75060 0.76335 0.77906 0.78468 0.78629 0.81436 0.82016 0.83048 0.85764 0.86784 0.87871 0.88557 0.89571 0.89991 0.91050 0.91525 0.91961 0.92036 0.92745 0.93986 0.94923 0.95932 0.96510 0.96888 0.97963 0.98532 0.99939 1.00264 1.02127 1.03051 1.03227 1.04026 1.04663 1.04923 1.05986 1.06572 1.07813 1.08083 1.08987 1.10316 1.11159 1.11336 1.12088 1.13709 1.15105 1.15484 1.16419 1.17935 1.17985 1.19503 1.20373 1.22010 1.22656 1.24722 1.26473 1.27259 1.27614 1.29463 1.32834 1.34634 1.35070 1.37373 1.40520 1.44537 1.47149 1.47399 1.49875 1.52256 1.53453 1.56135 1.72415 5.87502 5.90611 5.91041 8.80665 22.27294 22.33229 22.37079 22.48600 22.50857 22.52843 22.54592 22.55731 22.55946 22.56167 22.56595 22.57238 22.60637 22.62886 22.63333 22.64200 22.64455 22.66536 22.67575 22.67598 22.69024 22.69760 22.70920 22.73225 22.76880 22.78993 22.79147 31.51039 31.53224 41.57955 217.70820 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 58 59 60 Cl O N N C C C C C C 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 H H -0.060940 -0.266371 -0.093383 -0.126819 -0.347602 -0.354634 -0.406644 -0.389412 -0.494571 0.190305 -0.580711 -0.382257 0.463535 0.488004 0.538353 -0.548482 -0.467791 -0.398406 -0.382243 -0.383203 -0.444614 0.443950 -0.212574 -0.386480 -0.216828 -0.234835 -0.223527 -0.217862 -0.110940 -0.243958 -0.815155 0.191010 0.236762 0.214798 0.197511 0.223131 0.226627 0.261245 0.215513 0.221531 0.195231 0.218802 0.254850 0.230847 0.266012 0.235432 0.242438 0.252388 0.236649 0.222546 0.223993 0.231501 0.254177 0.254046 0.223236 0.223357 0.227215 0.225194 0.224608 0.235445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.060940 -0.266371 -0.093383 -0.126819 0.080170 0.057675 0.043114 0.087346 -0.077809 0.190305 -0.107059 -0.151409 0.463535 0.488004 0.538353 -0.282470 -0.232359 -0.155968 -0.129854 -0.146554 -0.222069 0.443950 0.011420 -0.154979 0.037349 0.019211 -0.000291 0.005495 -0.110940 -0.016744 -0.129908 0.00000 1.33578727e+00 3.75410215e-01 5.02162131e-01 3.26223238e+02 1.10259429e+01 3.33453807e+02 1.38098350e+01 -1.00343773e+01 2.74262714e+02 -10.4714 -6.1544 -2.1751 -0.0009 -0.0002 0.0005 6.1051 12.7070 17.9656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8696 11.7301 17.7678 20.2007 26.0800 29.1200 29.2707 41.0292 48.0279 56.1943 67.0354 87.5782 105.4230 142.3365 152.8229 161.5380 177.3056 206.6313 217.2426 224.2472 237.9723 270.2921 279.9787 300.3421 315.2272 327.6445 336.4863 364.4514 376.9074 401.9766 405.0425 407.0328 422.4382 435.7561 436.8966 463.8937 480.3899 484.6825 510.8163 526.8508 530.1591 572.7720 589.6935 607.2470 611.7793 617.1883 624.8262 650.3946 682.5107 702.5117 703.3219 717.6057 723.6296 731.3195 762.6921 766.2466 773.7603 793.7692 824.0066 830.3081 840.1412 849.1531 858.1537 898.6286 907.9563 918.0173 925.4746 933.7875 950.0028 954.9384 964.0694 968.4821 973.4730 981.8600 989.3884 991.4221 993.3304 996.0266 999.2579 999.9912 1009.2007 1024.1485 1032.9051 1048.4546 1049.4409 1053.6214 1074.8551 1082.1205 1088.7033 1102.3731 1112.7271 1128.7512 1140.7353 1154.0752 1161.6642 1172.0803 1179.3096 1186.7780 1188.3451 1190.1732 1192.5912 1197.7253 1207.0912 1230.9861 1248.7114 1256.2174 1260.1254 1277.0824 1286.1240 1292.2537 1297.1411 1303.3768 1329.0281 1330.3536 1335.8209 1340.6635 1355.9445 1361.3721 1374.4360 1376.4700 1385.4897 1391.1900 1395.1952 1396.9873 1416.9214 1431.4210 1442.4995 1448.8745 1456.1185 1458.2702 1464.4920 1471.0725 1472.9800 1475.0077 1476.7921 1479.5061 1483.2502 1485.1463 1582.8998 1585.6144 1594.5532 1599.2583 1599.2699 1612.7243 1618.2256 2847.2575 2853.6338 2870.3491 2974.8283 2975.1550 2985.7467 2987.5615 2987.9016 2997.7270 3033.6220 3048.4474 3054.6787 3080.7924 3083.9203 3093.7031 3101.5590 3112.7047 3113.1687 3120.2328 3122.5443 3127.8142 3129.6085 3132.7147 3144.0220 3145.4080 3150.1031 3162.2916 3167.5833 3171.0080 6.6777 5.5810 3.6887 1.0595 4.0525 4.1568 3.8337 5.9049 4.8427 4.4102 4.8645 6.8781 6.0744 6.1820 4.8542 3.5946 3.9403 3.2486 4.2458 4.8338 5.6081 3.0021 2.7333 5.0236 3.1327 3.0612 2.6350 3.2150 3.9805 2.7990 2.3634 2.8712 3.1909 4.3385 3.2931 2.7916 2.9741 3.4550 4.1866 3.9269 3.2207 4.0992 4.0619 4.8813 4.5378 2.9998 6.4051 4.5619 4.9069 1.6852 2.4406 4.0490 3.3088 3.7935 2.4430 2.5076 2.7006 1.6250 1.9251 1.2532 1.5706 1.2587 2.7769 1.7539 1.4298 1.4506 1.6763 2.5055 1.4773 2.6839 1.8301 1.4904 1.3986 1.3500 5.9613 4.5668 1.4328 2.3750 1.8038 4.2518 1.7654 2.5956 2.8142 1.5721 1.8261 2.1604 2.7091 1.6722 1.8974 1.7794 1.4645 2.3724 2.9323 1.4289 1.7456 1.0603 1.0847 1.9590 1.1407 1.3812 1.8354 1.1395 1.9499 1.5019 1.7089 1.7200 1.9059 1.5262 1.5083 1.4211 1.2949 1.3420 1.4636 1.3223 1.2888 1.2799 1.3633 1.4216 4.7940 3.1632 6.7026 2.1291 2.7606 1.2379 2.5110 2.1530 2.1387 1.1033 1.0843 1.1396 1.1059 1.2754 1.3501 1.1380 1.6897 1.6845 1.5998 1.4782 7.5922 7.3062 6.1199 5.9868 6.1239 6.0864 6.2592 1.0711 1.0703 1.0695 1.0385 1.0684 1.0670 1.0860 1.0827 1.0637 1.0895 1.0890 1.0960 1.0979 1.0994 1.0962 1.0925 1.0870 1.0860 1.0860 1.0917 1.0910 1.0897 1.0908 1.0958 1.0881 1.0991 1.1014 1.0953 1.0965 0.0000 0.0005 0.0007 0.0003 0.0016 0.0021 0.0019 0.0059 0.0066 0.0082 0.0129 0.0311 0.0398 0.0738 0.0668 0.0553 0.0730 0.0817 0.1181 0.1432 0.1871 0.1292 0.1262 0.2670 0.1834 0.1936 0.1758 0.2516 0.3332 0.2665 0.2284 0.2803 0.3355 0.4854 0.3703 0.3540 0.4044 0.4782 0.6436 0.6422 0.5334 0.7923 0.8322 1.0605 1.0007 0.6732 1.4733 1.1370 1.3467 0.4900 0.7113 1.2285 1.0208 1.1954 0.8373 0.8675 0.9526 0.6032 0.7701 0.5090 0.6532 0.5347 1.2049 0.8345 0.6945 0.7203 0.8459 1.2872 0.7855 1.4420 1.0022 0.8237 0.7809 0.7668 3.4382 2.6447 0.8330 1.3882 1.0612 2.5051 1.0594 1.6040 1.7690 1.0182 1.1849 1.4130 1.8441 1.1537 1.3250 1.2740 1.0684 1.7809 2.2482 1.1213 1.3879 0.8582 0.8888 1.6256 0.9491 1.1528 1.5380 0.9631 1.6740 1.3409 1.5700 1.5992 1.7831 1.4665 1.4700 1.3982 1.2837 1.3432 1.5231 1.3789 1.3550 1.3554 1.4768 1.5523 5.3357 3.5312 7.5805 2.4278 3.1661 1.4234 2.9703 2.5992 2.6220 1.3647 1.3546 1.4278 1.3975 1.6262 1.7259 1.4588 2.1712 2.1724 2.0737 1.9210 11.2079 10.8228 9.1679 9.0216 9.2282 9.3267 9.6571 5.1161 5.1350 5.1917 5.4148 5.5717 5.6043 5.7112 5.6948 5.6318 5.9073 5.9628 6.0255 6.1396 6.1606 6.1817 6.1919 6.2054 6.2011 6.2294 6.2717 6.2887 6.2886 6.3073 6.3818 6.3428 6.4257 6.4896 6.4752 6.4963 0.0737 0.0621 0.0346 0.5208 0.0970 0.2072 0.0250 0.2290 0.1546 1.6921 0.9564 1.6805 1.1649 0.8149 1.7185 3.7373 3.4725 1.8064 0.0307 0.5645 0.2394 1.4883 0.1642 0.0136 6.1171 6.6707 3.8407 1.5608 3.3959 0.2652 1.4484 0.0609 6.9041 16.3443 6.3161 0.0597 9.3083 7.2215 1.0567 1.5675 24.5815 13.9683 15.5596 8.4308 0.6460 0.4834 0.3684 9.2448 2.2850 52.2015 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