Gaussian 09 GINC-KIMIK2024 CBGUSER 000131275 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.7976999999996 1 1 AuxInfo=1/0/N:11,12,31,29,30,23,25,8,27,28,18,21,24,20,10,7,17,9,26,22,14,13,16,15,19,1,6,5,4,3,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.4,29.1/rA:57ClSOO1N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s3s5;s6s8;s5;s5;s6;s6;s2s13;s2s14;s13;s14;s3s4;s15;s16;s1s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s29s30;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s21;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29464.inp" -scrdir="/scratch/" chk=000131275.chk nprocshared=4 mem=7GB #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 000131275 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 22 15 16 9 19 19 7 9 11 12 10 13 14 8 32 33 10 34 35 36 37 38 39 40 41 42 43 44 45 15 17 16 18 20 21 22 46 23 47 26 24 48 25 49 24 25 50 51 52 27 28 29 53 30 54 31 55 31 56 57 1.7216 1.7818 1.7817 1.4382 1.3564 1.221 1.4835 1.5506 1.5367 1.5355 1.4685 1.4179 1.4178 1.5235 1.0951 1.0966 1.5265 1.0867 1.0959 1.0933 1.0982 1.0968 1.0916 1.0936 1.0939 1.0939 1.0948 1.0939 1.0928 1.409 1.4121 1.409 1.4122 1.4062 1.4062 1.3976 1.087 1.3975 1.0851 1.4845 1.3911 1.0882 1.3909 1.0882 1.3864 1.3866 1.0862 1.0866 1.0857 1.38 1.38 1.3949 1.086 1.3949 1.0858 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 7 7 7 9 9 11 10 10 13 5 5 5 8 8 32 7 7 7 10 10 34 3 3 3 5 5 36 6 6 6 8 8 38 5 5 5 40 40 41 5 5 5 43 43 44 6 6 15 6 6 16 2 2 13 2 2 14 13 13 22 14 14 23 3 3 4 15 15 24 16 16 25 1 1 17 18 18 25 20 20 22 21 21 23 19 19 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 16 19 9 11 12 11 12 12 13 14 14 8 32 33 32 33 33 10 34 35 34 35 35 5 36 37 36 37 37 8 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 15 17 17 16 18 18 13 20 20 14 21 21 22 46 46 23 47 47 4 26 26 24 48 48 25 49 49 17 24 24 25 50 50 22 51 51 23 52 52 27 28 28 29 53 53 30 54 54 31 55 55 31 56 56 30 57 57 101.8105 116.0098 111.0405 110.6713 110.9045 107.8885 108.2811 107.9331 117.4158 117.4252 125.0766 109.0399 107.6764 108.3152 112.2639 111.0117 108.4042 112.3008 112.7245 110.5105 109.4237 105.4283 106.0165 114.9395 111.185 107.9119 109.8041 105.3801 107.1575 110.961 111.0198 114.6493 111.4757 104.1598 104.2446 108.3679 108.0058 108.7459 110.3898 110.6457 110.6022 108.069 108.496 109.7692 110.0767 108.6944 111.6683 121.0224 121.9746 116.9811 121.0246 121.9726 116.9812 122.4106 116.7749 120.7939 122.4141 116.7712 120.7941 121.9829 121.1092 116.8859 121.9821 122.8465 115.0643 126.4026 110.2246 123.3727 120.736 120.8106 118.4534 120.7373 120.8335 118.4292 120.0473 119.9623 119.9895 119.9862 119.9562 120.0516 119.5054 119.3745 121.1201 119.5075 120.2156 120.2757 118.9109 118.9073 122.1818 118.9091 121.7628 119.3276 118.9013 122.5889 118.5053 120.0031 119.9946 120.0021 120.0023 120.0195 119.9781 120.0024 120.0005 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 19 19 19 9 9 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 2 2 13 13 2 2 14 14 13 13 46 46 14 14 47 47 3 3 4 4 15 15 48 48 16 16 49 49 1 1 17 17 18 18 50 50 19 19 28 28 19 19 27 27 26 26 53 53 26 26 54 54 27 27 55 55 28 28 56 56 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 16 16 9 9 9 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 13 20 14 21 5 36 37 4 26 8 32 33 8 32 33 8 32 33 3 36 37 3 36 37 3 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 8 38 39 8 38 39 15 17 15 17 16 18 16 18 10 34 35 10 34 35 10 34 35 6 38 39 6 38 39 6 38 39 2 20 2 20 22 46 22 46 2 21 2 21 23 47 23 47 24 48 24 48 25 49 25 49 1 24 1 24 25 50 25 50 27 28 27 28 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 29 53 29 53 30 54 30 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 57 -18.627 163.0122 18.6133 -163.0269 178.5931 -55.889 61.3543 -0.0036 -179.9097 62.0107 -60.0381 -177.0731 -178.1948 59.7564 -57.2786 -58.4333 179.5179 62.483 60.1129 -66.1188 178.7784 -61.3267 172.4416 57.3388 -177.902 55.8663 -59.2365 -57.5592 62.0403 -177.8913 64.1094 -176.291 -56.2227 -179.089 -59.4894 60.5789 -168.2196 -48.8863 73.387 69.7119 -170.9548 -48.6815 -46.8345 72.4988 -165.2279 63.5913 -60.9641 -178.7623 -119.5413 115.9033 -1.8949 -162.355 19.3992 21.0429 -157.2029 162.3392 -19.3993 -21.059 157.2025 -178.0227 -53.866 64.5622 -58.789 65.3678 -176.204 62.7244 -173.1188 -54.6906 60.0668 -175.6365 -63.7998 -65.9026 58.3941 170.2308 -179.5319 -55.2352 56.6015 2.1037 -179.6 -179.566 -1.2697 179.3499 1.1083 1.0367 -177.2049 -2.0752 179.6295 179.5797 1.2844 -179.383 -3.3335 -1.0548 174.9947 179.1555 -0.8799 0.7665 -179.269 -179.1519 0.9227 -0.7638 179.3108 179.3941 -0.2731 -2.2938 178.039 0.2768 179.3851 -176.0597 3.0486 -150.0954 29.8871 29.9951 -150.0224 0.0417 -179.9854 -179.9237 0.0492 -0.0593 -179.6699 179.8678 0.2573 -179.9535 0.0741 -0.2859 179.7416 0.3003 179.9107 -178.807 0.8033 179.9864 0.2538 0.0045 -179.7281 -179.981 0.8098 0.0009 -179.2083 -0.0066 -179.8825 179.7326 -0.1433 -0.0043 -179.8783 179.2375 -0.6365 0.0033 -179.9715 179.8792 -0.0956 0.0022 179.977 179.8763 -0.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30381 NPrTT= 152252 LenC2= 25872 LenP2D= 77193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 4.15D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00229 0.00323 0.00483 0.00534 0.00656 0.00897 0.01243 0.01250 0.01520 0.01714 0.01749 0.01854 0.01885 0.01902 0.01981 0.02008 0.02018 0.02059 0.02102 0.02109 0.02112 0.02151 0.02161 0.02163 0.02170 0.02181 0.02194 0.02200 0.02209 0.02228 0.02245 0.02256 0.02316 0.02371 0.02499 0.02852 0.03302 0.03800 0.03981 0.04591 0.04905 0.04934 0.05131 0.05320 0.05610 0.05725 0.05810 0.05842 0.05921 0.05996 0.06388 0.07055 0.07314 0.07941 0.08862 0.09342 0.10534 0.11246 0.12441 0.13127 0.13703 0.13903 0.15135 0.15557 0.15600 0.15876 0.15912 0.15950 0.15967 0.15992 0.15997 0.16000 0.16004 0.16008 0.16020 0.16023 0.16077 0.16113 0.16130 0.16189 0.16464 0.19189 0.19995 0.21014 0.21921 0.21988 0.22025 0.22498 0.22553 0.22772 0.22944 0.23587 0.23719 0.23924 0.24288 0.24589 0.24939 0.25099 0.25710 0.25945 0.26410 0.26938 0.27157 0.28074 0.28966 0.29043 0.30029 0.30437 0.30845 0.31515 0.33671 0.33994 0.34040 0.34192 0.34276 0.34352 0.34354 0.34371 0.34394 0.34467 0.34600 0.34740 0.34816 0.35003 0.35061 0.35151 0.35163 0.35225 0.35249 0.35264 0.35270 0.35276 0.35309 0.35325 0.35457 0.35839 0.35982 0.36801 0.37190 0.38389 0.39148 0.40393 0.40932 0.41464 0.41822 0.42559 0.42846 0.43467 0.43915 0.45339 0.45479 0.46086 0.46382 0.46561 0.46651 0.47197 0.47315 0.47478 0.48863 0.49634 0.52823 0.78217 0.92310 2.63100 RFO step: Lambda=-1.24029802D-07. 1 2 3 0.00119075 0.00000103 0.00000000 0.00000048 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3.44332 3.47314 3.48193 2.70462 2.78410 2.35581 2.93388 2.92950 2.89190 2.88283 2.78845 2.70120 2.71977 2.90973 2.08195 2.08771 2.94437 2.08374 2.09103 2.08574 2.08396 2.09548 2.08425 2.07608 2.07945 2.08099 2.08082 2.07953 2.07726 2.69067 2.68214 2.68288 2.68162 2.66056 2.66103 2.65794 2.06512 2.66924 2.06921 2.77328 2.67207 2.06782 2.67232 2.06873 2.65850 2.66971 2.06889 2.06488 2.06760 2.69181 2.68917 2.65896 2.06896 2.66091 2.06562 2.67654 2.06798 2.67766 2.06833 2.06972 1.69205 2.01974 1.96344 1.88031 1.93910 1.90179 1.87242 1.90613 2.09134 2.08500 2.07862 2.02538 1.85631 1.83228 1.93097 1.93512 1.87525 1.89956 1.92963 1.96258 1.93149 1.85966 1.87998 1.92210 1.94599 1.90140 1.88894 1.84861 1.95432 1.95747 1.97310 1.86743 1.90207 1.89535 1.86439 1.89564 1.89755 1.90448 1.92468 1.91878 1.92225 1.90556 1.89754 1.91811 1.91309 1.91346 1.91595 2.08325 2.12696 2.07289 2.08582 2.12944 2.06777 2.06579 2.10516 2.11100 2.06413 2.10130 2.11730 2.07895 2.11495 2.08904 2.10033 2.09947 2.08294 2.08542 1.95153 2.24607 2.10081 2.09105 2.09119 2.08909 2.09013 2.10394 2.06604 2.07737 2.13972 2.10327 2.08416 2.09539 2.06153 2.10976 2.11190 2.08749 2.09299 2.10256 2.04591 2.13841 2.09879 2.08931 2.08299 2.11088 2.08703 2.09286 2.10323 2.09465 2.09147 2.09706 2.09643 2.09357 2.09315 2.10014 2.09226 2.09077 -0.69463 2.49969 0.66124 -2.51236 -2.10481 -0.00764 2.15798 0.12058 -3.00296 0.99220 -1.16369 3.13503 3.08862 0.93272 -1.05174 -1.10737 3.01991 1.03546 1.11664 -1.01466 -3.11321 -0.96732 -3.09861 1.08603 -3.02892 1.12297 -0.97558 -1.07089 1.02377 3.12071 1.06403 -3.12449 -1.02756 3.10429 -1.08423 1.01270 -3.03133 -0.94487 1.15254 1.09918 -3.09754 -1.00014 -0.95960 1.12686 -3.05892 1.08352 -1.07551 -3.12310 -2.31331 1.81084 -0.23674 -2.66908 0.48663 0.72682 -2.40066 2.63171 -0.52869 -0.76325 2.35953 2.85864 -1.29961 0.80240 -1.30803 0.81691 2.91892 0.77078 2.89572 -1.28545 0.79283 2.99110 -1.26724 -1.33098 0.86729 2.89214 2.91313 -1.17179 0.85306 0.10977 -3.08474 -3.04550 0.04318 3.12851 0.01041 0.00095 -3.11714 -0.04726 3.12665 3.11248 0.00320 3.12199 -0.05174 -0.03823 3.07123 3.03239 -0.09163 -0.05510 3.10406 -3.07509 0.05800 0.03350 -3.11659 3.11852 -0.03448 -0.04622 3.08397 0.03681 -3.13368 -3.07294 0.03975 3.13522 0.00711 0.01375 -3.11436 0.02173 -3.11944 -3.13743 0.00458 -0.03512 3.12418 3.11504 -0.00885 -3.12988 0.01130 0.02318 -3.11883 0.00035 3.12414 -3.11215 0.01164 -3.12593 0.01368 0.00251 -3.14107 3.12874 -0.00029 0.00102 -3.12801 -0.00326 3.13324 3.14035 -0.00634 -0.00377 -3.13686 3.12518 -0.00790 0.00052 3.13693 -3.13596 0.00044 0.00304 -3.13337 3.13612 -0.00029 0.00003 -0.00002 -0.00004 0.00007 0.00003 0.00009 -0.00008 0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00001 -0.00015 0.00126 0.00096 0.00097 -0.00046 -0.00057 0.00148 0.00161 0.00150 0.00150 0.00163 0.00152 0.00149 0.00163 0.00152 -0.00001 0.00019 0.00032 0.00007 0.00028 0.00040 0.00004 0.00025 0.00037 0.00123 0.00127 0.00124 0.00104 0.00108 0.00105 0.00112 0.00116 0.00113 0.00156 0.00157 0.00162 0.00171 0.00172 0.00177 0.00156 0.00157 0.00162 -0.00035 -0.00056 -0.00049 -0.00040 -0.00061 -0.00054 -0.00007 -0.00027 -0.00001 -0.00020 0.00013 0.00019 0.00008 0.00014 -0.00101 -0.00103 -0.00104 -0.00121 -0.00124 -0.00125 -0.00108 -0.00110 -0.00112 -0.00043 -0.00021 -0.00028 -0.00034 -0.00012 -0.00019 -0.00037 -0.00015 -0.00022 -0.00005 -0.00035 0.00014 -0.00016 0.00027 0.00020 0.00008 0.00001 -0.00005 0.00010 -0.00011 0.00004 -0.00009 0.00001 -0.00003 0.00007 -0.00017 -0.00021 0.00014 0.00010 0.00013 0.00012 -0.00001 -0.00003 0.00007 0.00004 0.00014 0.00011 0.00001 0.00006 -0.00009 -0.00004 0.00020 -0.00013 0.00008 -0.00025 -0.00002 -0.00014 0.00001 -0.00011 -0.00001 -0.00005 0.00000 -0.00004 -0.00010 0.00003 -0.00006 0.00006 0.00002 0.00005 -0.00003 0.00001 -0.00032 -0.00030 0.00000 0.00003 0.00033 0.00020 -0.00002 -0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00004 0.00016 0.00009 0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00008 3.44341 3.47304 3.48184 2.70456 2.78463 2.35583 2.93372 2.92973 2.89190 2.88286 2.78846 2.70119 2.71974 2.90977 2.08196 2.08771 2.94442 2.08376 2.09098 2.08572 2.08396 2.09550 2.08427 2.07606 2.07945 2.08098 2.08081 2.07953 2.07726 2.69069 2.68214 2.68285 2.68159 2.66058 2.66103 2.65795 2.06512 2.66925 2.06921 2.77320 2.67208 2.06784 2.67233 2.06873 2.65850 2.66971 2.06888 2.06487 2.06760 2.69186 2.68917 2.65896 2.06895 2.66091 2.06561 2.67654 2.06798 2.67766 2.06832 2.06971 1.69204 2.01976 1.96325 1.88027 1.93923 1.90193 1.87245 1.90609 2.09136 2.08494 2.07865 2.02550 1.85612 1.83230 1.93092 1.93507 1.87541 1.89957 1.92954 1.96263 1.93151 1.85966 1.87999 1.92212 1.94592 1.90161 1.88873 1.84874 1.95425 1.95752 1.97320 1.86732 1.90213 1.89527 1.86434 1.89570 1.89752 1.90446 1.92470 1.91875 1.92226 1.90553 1.89758 1.91816 1.91309 1.91341 1.91595 2.08324 2.12696 2.07291 2.08578 2.12947 2.06779 2.06582 2.10514 2.11098 2.06420 2.10123 2.11729 2.07895 2.11493 2.08908 2.10032 2.09948 2.08294 2.08544 1.95136 2.24622 2.10082 2.09102 2.09121 2.08908 2.09014 2.10393 2.06602 2.07738 2.13973 2.10327 2.08415 2.09541 2.06152 2.10972 2.11194 2.08749 2.09298 2.10258 2.04588 2.13843 2.09880 2.08930 2.08304 2.11084 2.08702 2.09284 2.10326 2.09465 2.09147 2.09706 2.09644 2.09359 2.09313 2.10016 2.09227 2.09074 -0.69456 2.50006 0.66123 -2.51251 -2.10355 -0.00668 2.15895 0.12013 -3.00353 0.99368 -1.16208 3.13653 3.09011 0.93435 -1.05022 -1.10588 3.02154 1.03697 1.11662 -1.01446 -3.11289 -0.96725 -3.09833 1.08643 -3.02888 1.12322 -0.97520 -1.06966 1.02504 3.12194 1.06507 -3.12341 -1.02650 3.10541 -1.08307 1.01384 -3.02977 -0.94330 1.15416 1.10089 -3.09583 -0.99837 -0.95805 1.12842 -3.05730 1.08317 -1.07607 -3.12358 -2.31371 1.81023 -0.23728 -2.66915 0.48637 0.72681 -2.40086 2.63184 -0.52850 -0.76317 2.35967 2.85763 -1.30063 0.80136 -1.30924 0.81567 2.91767 0.76971 2.89462 -1.28657 0.79240 2.99088 -1.26752 -1.33132 0.86717 2.89195 2.91276 -1.17194 0.85284 0.10972 -3.08509 -3.04536 0.04301 3.12878 0.01061 0.00103 -3.11714 -0.04731 3.12674 3.11237 0.00324 3.12190 -0.05174 -0.03826 3.07129 3.03222 -0.09184 -0.05496 3.10416 -3.07496 0.05812 0.03349 -3.11662 3.11858 -0.03444 -0.04608 3.08408 0.03682 -3.13363 -3.07303 0.03970 3.13542 0.00698 0.01383 -3.11461 0.02171 -3.11959 -3.13741 0.00448 -0.03513 3.12413 3.11505 -0.00888 -3.12998 0.01132 0.02312 -3.11877 0.00037 3.12419 -3.11219 0.01164 -3.12625 0.01338 0.00251 -3.14104 3.12906 -0.00009 0.00100 -3.12815 -0.00327 3.13323 3.14032 -0.00637 -0.00374 -3.13689 3.12534 -0.00782 0.00055 3.13690 -3.13594 0.00042 0.00300 -3.13336 3.13616 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.005073 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.697304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 22 15 16 9 19 19 7 9 11 12 10 13 14 8 32 33 10 34 35 36 37 38 39 40 41 42 43 44 45 15 17 16 18 20 21 22 46 23 47 26 24 48 25 49 24 25 50 51 52 27 28 29 53 30 54 31 55 31 56 57 1.8221 1.8379 1.8426 1.4312 1.4733 1.2466 1.5525 1.5502 1.5303 1.5255 1.4756 1.4294 1.4392 1.5398 1.1017 1.1048 1.5581 1.1027 1.1065 1.1037 1.1028 1.1089 1.1029 1.0986 1.1004 1.1012 1.1011 1.1004 1.0992 1.4238 1.4193 1.4197 1.4191 1.4079 1.4082 1.4065 1.0928 1.4125 1.095 1.4676 1.414 1.0942 1.4141 1.0947 1.4068 1.4128 1.0948 1.0927 1.0941 1.4244 1.423 1.4071 1.0948 1.4081 1.0931 1.4164 1.0943 1.417 1.0945 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 9 7 7 7 9 9 11 10 10 13 5 5 5 8 8 32 7 7 7 10 10 34 3 3 3 5 5 36 6 6 6 8 8 38 5 5 5 40 40 41 5 5 5 43 43 44 6 6 15 6 6 16 2 2 13 2 2 14 13 13 22 14 14 23 3 3 4 15 15 24 16 16 25 1 1 17 18 18 25 20 20 22 21 21 23 19 19 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 16 19 9 11 12 11 12 12 13 14 14 8 32 33 32 33 33 10 34 35 34 35 35 5 36 37 36 37 37 8 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 15 17 17 16 18 18 13 20 20 14 21 21 22 46 46 23 47 47 4 26 26 24 48 48 25 49 49 17 24 24 25 50 50 22 51 51 23 52 52 27 28 28 29 53 53 30 54 54 31 55 55 31 56 56 30 57 57 96.9473 115.7226 112.4971 107.734 111.1021 108.9646 107.2819 109.2134 119.8247 119.4615 119.0963 116.0459 106.3586 104.982 110.6365 110.8744 107.4439 108.8366 110.5598 112.4477 110.6662 106.5507 107.7147 110.1281 111.4969 108.9422 108.2283 105.9175 111.9744 112.1546 113.05 106.996 108.9807 108.5955 106.8217 108.6122 108.7214 109.1187 110.2763 109.9378 110.1371 109.1803 108.7209 109.8998 109.6122 109.6335 109.7759 119.3614 121.8661 118.7678 119.5088 122.0081 118.4745 118.3612 120.6169 120.9516 118.2659 120.3957 121.3123 119.1153 121.1777 119.6934 120.34 120.2907 119.3439 119.486 111.8143 128.6901 120.3676 119.8083 119.8164 119.6958 119.7555 120.5469 118.3756 119.0243 122.597 120.5086 119.4135 120.0571 118.1168 120.8805 121.0028 119.6044 119.9197 120.468 117.2219 122.5218 120.2518 119.7088 119.3464 120.9447 119.578 119.9121 120.506 120.0147 119.8322 120.1524 120.1169 119.9529 119.9284 120.3294 119.8774 119.7925 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 15 15 19 19 19 9 9 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 2 2 13 13 2 2 14 14 13 13 46 46 14 14 47 47 3 3 4 4 15 15 48 48 16 16 49 49 1 1 17 17 18 18 50 50 19 19 28 28 19 19 27 27 26 26 53 53 26 26 54 54 27 27 55 55 28 28 56 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 16 16 9 9 9 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 13 20 14 21 5 36 37 4 26 8 32 33 8 32 33 8 32 33 3 36 37 3 36 37 3 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 8 38 39 8 38 39 15 17 15 17 16 18 16 18 10 34 35 10 34 35 10 34 35 6 38 39 6 38 39 6 38 39 2 20 2 20 22 46 22 46 2 21 2 21 23 47 23 47 24 48 24 48 25 49 25 49 1 24 1 24 25 50 25 50 27 28 27 28 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 29 53 29 53 30 54 30 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 -39.7996 143.2215 37.8864 -143.9475 -120.5968 -0.4375 123.6434 6.909 -172.0572 56.8491 -66.6747 179.6242 176.9647 53.4409 -60.2603 -63.4478 173.0284 59.3272 63.9786 -58.1356 -178.3735 -55.4231 -177.5373 62.2248 -173.5444 64.3415 -55.8965 -61.3577 58.6577 178.8032 60.9643 -179.0203 -58.8748 177.8627 -62.1219 58.0236 -173.6824 -54.137 66.0354 62.9783 -177.4762 -57.3039 -54.9813 64.5641 -175.2635 62.0813 -61.6225 -178.9402 -132.5427 103.7536 -13.5642 -152.9269 27.8819 41.6438 -137.5474 150.7861 -30.2916 -43.7309 135.1913 163.7879 -74.4621 45.9741 -74.9446 46.8054 167.2416 44.1627 165.9127 -73.6511 45.4258 171.3772 -72.6074 -76.2595 49.6919 165.7074 166.91 -67.1386 48.8769 6.2892 -176.7425 -174.4944 2.4739 179.2505 0.5967 0.0547 -178.5992 -2.7077 179.1438 178.332 0.1835 178.8768 -2.9647 -2.1902 175.9683 173.7432 -5.2503 -3.1568 177.8497 -176.1897 3.3232 1.9197 -178.5674 178.6778 -1.9755 -2.648 176.6987 2.1092 -179.5469 -176.0666 2.2773 179.635 0.4073 0.7879 -178.4398 1.2453 -178.7309 -179.7613 0.2625 -2.0121 179.0022 178.4789 -0.5068 -179.329 0.6472 1.3283 -178.6955 0.02 179.0 -178.3132 0.6668 -179.1026 0.7838 0.1435 -179.9701 179.2635 -0.0167 0.0585 -179.2217 -0.187 179.5213 179.9285 -0.3632 -0.2162 -179.7288 179.0597 -0.4529 0.03 179.7327 -179.6773 0.0254 0.1739 -179.529 179.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.31522 -1.21898 0.61171 -0.46828 -0.52935 -0.37031 0.52305 -0.23576 0.06011 0.05061 0.01211 -0.09411 -0.09132 0.20382 0.23230 0.11740 0.20606 0.03471 -0.12757 0.03668 0.10892 -0.07859 -0.37136 -0.21862 0.09635 -0.48617 0.26624 0.26946 -0.18523 -0.45042 0.24673 -0.64687 -0.33948 -0.73005 -1.21626 1.46879 -0.98126 -1.62389 -1.46431 -1.06054 -0.05090 0.10782 -0.51000 0.85788 0.00220 -0.18931 -0.38149 0.39627 0.39833 -0.20095 -0.35713 0.70510 -0.37063 -0.50892 0.27513 1.07787 0.31952 0.02558 -0.32683 0.18519 0.28713 0.02190 -0.12541 0.03057 0.14139 0.25542 0.19241 0.37762 -0.42537 0.06619 -0.01120 -0.09423 -0.48294 -0.39135 -0.73150 0.16343 0.18828 -0.16319 0.03871 -0.25673 -0.16082 0.47308 -0.30762 0.25209 -0.03265 0.35287 -0.55461 0.22486 0.22325 0.02686 -0.32114 -0.43629 0.39931 -0.52922 -0.11700 0.42816 1.67360 -1.16492 1.10803 -0.01590 -0.24807 0.39847 1.85440 -0.47135 -0.02114 0.35533 0.66646 0.05179 0.39491 2.47986 1.82119 0.29989 -0.30215 -0.03588 0.30605 0.43517 0.26891 0.14462 0.77065 0.59015 -1.95797 0.01611 0.07074 0.02020 0.05417 -0.04134 0.05160 0.00392 0.00680 0.00130 -0.01751 -0.02030 -0.03974 -0.04398 -0.00214 0.00382 0.05021 0.07482 0.02682 -0.00007 0.01053 0.00722 -0.01439 -0.02885 -0.11840 0.04163 0.01852 -0.00333 0.05485 0.00363 -0.00075 -0.00726 0.02011 0.01690 0.01121 -0.01794 -0.00771 -0.00302 0.00205 0.00016 0.00012 -0.00336 -0.00426 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 2.8972 -12.8771 -4.9709 14.1040 -168.5389 -117.4594 -179.2392 -21.9928 3.4941 3.7001 -13.4598 37.6198 -24.1600 -21.9928 3.4941 3.7001 110.7924 -260.3842 -130.1854 -23.0613 49.1375 -58.0337 4.8377 -21.0983 -92.3627 -30.3790 -7502.6234 -3760.6402 -4085.1130 -270.9287 -29.8949 -164.7994 126.1453 215.3991 -40.6751 -1952.7154 -1943.9545 -1331.0811 -98.1172 60.4845 -18.8687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.7976999999996 AuxInfo=1/0/N:11,12,31,29,30,23,25,8,27,28,18,21,24,20,10,7,17,9,26,22,14,13,16,15,19,1,6,5,4,3,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.4,29.1/rA:57ClSOO1N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s3s5;s6s8;s5;s5;s6;s6;s2s13;s2s14;s13;s14;s3s4;s15;s16;s1s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s29s30;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s21;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1693918 0.1034416 0.0859859 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= 347 348 350 350 352 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30381 NPrTT= 152252 LenC2= 25600 LenP2D= 76168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 4.75D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 344 346 346 348 348 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2083.68055023961 -2083.43482881957 0.245721420048 -2084.05961044332 -0.624781623757 -2083.93136991946 0.128240523862 -2084.18712922166 -0.255759302195 -2084.25900537215 -0.071876150496 -2084.26154257114 -0.002537198990 -2084.26252382772 -0.000981256573 -2084.26263577500 -0.000111947286 -2084.26264066555 -0.000004890547 -2084.26256328026 0.000077385291 -2084.26258308538 -0.000019805125 -2084.26257750250 0.000005582887 -2084.26258411197 -0.000006609475 -2084.26258429359 -0.000000181615 -2084.26258429799 -0.000000004402 -2084.26258429801 -0.000000000020 -2084.26258429819 -0.000000000180 -2084.26258429816 0.000000000025 -2084.26258430 19 2.077547312784e+03 -1.194676346010e+04 4.244340733389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13985880e+00 -5.06624102e+00 -1.95569899e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016392424 -0.014329732 0.037356430 -0.014786595 0.012322801 -0.021222102 0.061551542 -0.025334607 -0.018456447 -0.012509349 -0.032566488 0.032952984 -0.028553597 -0.005932739 -0.014998683 0.006879901 -0.016438802 0.001567611 0.011012377 0.013372258 0.010535078 0.007465600 -0.004379262 0.010297766 -0.015425119 -0.023090363 0.004190327 -0.003336791 -0.000041336 0.001804935 0.002898441 0.003607093 0.004830128 -0.011372688 0.002961256 -0.002053606 0.002203513 0.004914295 0.002220349 0.004035670 0.005930728 -0.000158761 -0.007870022 0.005103263 0.004750125 0.011006806 0.001578830 -0.005058849 0.007565061 -0.011124881 0.005164767 0.005222574 -0.005395845 0.006406566 -0.032749048 0.054166211 -0.013172525 0.007142901 0.001697364 -0.006290446 -0.008622477 0.005569297 -0.000086200 0.014364345 0.006389604 -0.027108684 0.006309122 -0.006454654 0.001953702 -0.015304959 0.009421360 0.003217743 0.009140162 0.006311695 -0.011864702 0.014631256 -0.034080849 0.011565842 -0.016241848 0.014757293 0.015082082 0.009203767 0.008665541 -0.025913623 -0.006818341 0.006860306 0.008382190 0.004538240 0.000879627 -0.012967989 -0.002163927 0.011763297 -0.006021252 -0.000700279 0.005735170 0.000094313 0.003875186 -0.002030880 -0.002878505 -0.008558446 0.005496778 0.001279428 0.002227270 -0.006446410 0.001652072 0.003561961 0.001549500 0.004443465 -0.002239995 -0.006586074 -0.000154011 -0.002466704 -0.001632611 0.007136501 0.007747651 0.009796044 -0.006048802 -0.001044958 0.003209083 -0.002050040 0.003212195 -0.001844275 -0.002586705 -0.002908640 -0.002199249 -0.001827844 -0.001870855 -0.003616337 -0.001837502 0.003732917 -0.000499909 0.000108377 0.001853858 -0.000674895 0.003370702 0.003889856 -0.002908212 0.001923647 -0.002243439 -0.004448838 0.005638167 0.000584835 0.003359903 -0.003877825 -0.004554449 0.004221071 -0.000759086 0.004936317 -0.002710949 0.000896204 -0.004001532 0.001525927 0.002908651 0.003055944 0.003041676 -0.004047340 -0.000934265 -0.004766298 0.004729713 0.003015517 -0.005060048 0.000271767 -0.003321018 0.003774549 0.003004232 0.001543247 0.001213798 -0.005580313 -0.001416268 0.005398924 -0.002714025 0.061551542 0.011872549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2084.31360626372 -2084.31362030928 -0.000014045559 -2084.31361913978 0.000001169502 -2084.31362049311 -0.000001353336 -2084.31362051234 -0.000000019224 -2084.31362051839 -0.000000006048 -2084.31362051923 -0.000000000841 -2084.31362051924 -0.000000000012 -2084.31362051924 0.000000000001 -2084.31362052 9 2.075732865448e+03 -1.186378278040e+04 4.204519872628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74382 1.22403 0.97457 1.00950 1.09030 0.92509 1.79963 1.80121 1.78792 0.22722 0.22719 0.22806 0.88782 0.90675 0.74001 0.87074 0.90940 0.62511 0.74103 1.22735 0.97795 1.00632 1.08142 0.86409 1.79316 1.80675 1.79709 0.21114 0.20932 0.21078 0.64028 0.81043 0.68777 0.37450 0.78256 0.51065 1.13228 0.85935 0.94376 0.88032 1.13036 1.08546 1.25073 0.29082 0.25509 0.42573 1.13250 0.85915 0.97700 0.85297 1.14618 1.20280 1.04432 0.33419 0.36292 0.27950 1.15946 0.83079 0.82930 0.78565 0.99512 0.99887 1.00008 0.17347 0.17319 0.17047 1.15901 0.83118 0.79961 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74384 1.22401 0.97486 1.00990 1.09010 0.93127 1.79604 1.80309 1.78819 0.22795 0.22735 0.22848 0.83634 0.92688 0.73750 0.84036 0.96735 0.68294 0.74105 1.22733 0.97828 1.00690 1.07757 0.88437 1.79034 1.81042 1.79445 0.21193 0.20910 0.21157 0.59876 0.85196 0.64873 0.32992 0.91030 0.48896 1.13239 0.85927 0.94545 0.91772 1.20833 1.03544 1.17282 0.42061 0.23320 0.37790 1.13253 0.85911 0.97556 0.86913 1.10113 1.19617 1.07996 0.37958 0.39937 0.23520 1.15951 0.83076 0.83115 0.78930 0.99007 0.99151 0.99441 0.17915 0.17918 0.18309 1.15907 0.83114 0.79858 0.78690 0.97427 0.96812 1.15602 0.12662 0.16062 0.35627 1.17440 0.81401 0.73659 0.66031 0.86937 0.83106 0.90447 0.14361 0.09581 0.06807 1.17423 0.81411 0.71728 0.67784 0.92754 0.91290 0.83981 0.15745 0.19398 0.05153 1.17443 0.81406 0.75024 0.64673 0.73500 0.82327 0.99984 0.05003 0.07567 0.18497 1.17430 0.81420 0.72701 0.68008 0.91700 0.79398 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1.17441 0.81413 0.75592 0.54006 0.93567 0.80328 0.86486 0.11056 0.15576 0.07359 1.17436 0.81408 0.75262 0.53387 0.87956 0.86829 0.87364 0.17707 0.15280 0.01176 1.17441 0.81417 0.75581 0.53478 0.93040 0.81055 0.86597 0.09916 0.16817 0.08805 1.17430 0.81392 0.75111 0.46460 0.83693 0.85866 0.93248 0.13624 0.01018 -0.22963 1.17442 0.81396 0.75979 0.56307 0.78864 0.85110 0.95723 0.14244 0.09001 0.15779 1.17441 0.81398 0.75588 0.57165 0.80072 0.87932 0.92083 0.17701 0.14114 0.10089 1.17441 0.81413 0.75732 0.53559 0.80694 0.87190 0.92912 0.16532 0.13688 0.03677 1.17441 0.81413 0.75694 0.53112 0.80217 0.85576 0.94847 0.14396 0.04698 0.13555 1.17447 0.81412 0.76402 0.53950 0.79390 0.87216 0.91685 0.19501 0.15933 -0.02267 0.50717 0.18682 0.51110 0.22602 0.50936 0.18394 0.51265 0.26255 0.50260 0.20007 0.51161 0.21866 0.51331 0.24063 0.51417 0.24117 0.50420 0.20082 0.50712 0.23050 0.50803 0.23867 0.50693 0.23133 0.50632 0.22294 0.50804 0.22272 0.51206 0.21699 0.51584 0.23603 0.51142 0.22458 0.51221 0.22766 0.51376 0.24232 0.50971 0.22485 0.51318 0.23753 0.50831 0.21024 0.51335 0.22780 0.51260 0.22783 0.51305 0.23778 0.51268 0.23284 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.036432 0.228070 -0.303145 -0.227750 -0.128119 -0.317614 -0.297691 -0.466669 -0.254224 -0.461817 -0.544138 -0.561657 0.548503 0.471670 -0.401867 -0.335384 -0.279495 -0.337568 0.205209 -0.249711 -0.256257 -0.134427 -0.228239 -0.238050 -0.241472 0.251201 -0.298456 -0.335822 -0.228387 -0.209481 -0.206691 0.306009 0.262877 0.306705 0.224804 0.297325 0.269731 0.246055 0.244665 0.294975 0.262375 0.253292 0.261740 0.270744 0.269242 0.270943 0.248130 0.263994 0.260134 0.243919 0.265446 0.249294 0.281450 0.258847 0.259573 0.249168 0.254476 1.00000 4.61316143e-02 -4.45835380e+00 -2.14710573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1173 -11.3320 -5.4574 12.5782 -144.5634 -127.1429 -178.7061 -17.1746 9.4027 8.2449 5.5741 22.9946 -28.5686 -17.1746 9.4027 8.2449 16.0951 -249.1238 -73.1295 -56.4261 69.0323 -43.5161 -14.6933 -45.6099 -87.1651 -22.2321 -8705.5804 -3788.7571 -2951.4977 -217.0069 233.1235 -106.6928 -200.4551 301.8599 -406.3586 -2284.4622 -2034.7567 -1200.4154 -300.1033 65.5207 -18.7849 0 -2084.3136205 4.416E-9 2.214E-5 4.1441798,17.0959051,-21.2400849,-12.7688761,6.9906778,6.129871 C01 [X(C25H26Cl1N2O2S1)] -0.0459667 -4.4317399 -2.2377978 @ -0.000020325 -0.000004423 0.000021600 0.000020851 -0.000000322 0.000014831 -0.000043203 0.000049867 0.000015736 0.000005511 0.000010394 0.000098640 0.000067025 0.000058369 0.000022458 0.000032462 0.000041056 0.000021883 -0.000069269 -0.000029465 -0.000047091 0.000056745 -0.000062791 0.000023542 -0.000000654 -0.000061004 -0.000028693 -0.000037145 0.000033502 0.000001113 0.000018110 0.000020297 -0.000039274 0.000014533 -0.000013233 -0.000005497 0.000012315 0.000014472 -0.000027551 0.000019964 -0.000021278 -0.000012569 0.000039388 -0.000009476 0.000008354 -0.000056237 -0.000021021 0.000040920 -0.000010513 0.000002665 0.000005592 -0.000034063 0.000014044 -0.000006562 -0.000033010 0.000009026 -0.000081926 -0.000018368 -0.000002774 -0.000001381 -0.000009640 0.000004464 -0.000013937 0.000023115 0.000000720 -0.000042142 0.000004097 0.000009981 -0.000005810 -0.000021002 -0.000016992 0.000009148 0.000006442 -0.000005800 0.000012052 0.000002267 -0.000021243 -0.000011161 0.000005247 0.000019563 0.000002208 -0.000007530 -0.000006948 0.000015199 0.000002398 -0.000005206 0.000000414 -0.000006217 -0.000002608 0.000003933 0.000016585 0.000000437 -0.000000382 -0.000018055 -0.000005027 0.000007383 0.000005059 -0.000008196 0.000009900 0.000006839 0.000019704 -0.000011201 -0.000007188 0.000016343 -0.000010994 0.000000147 0.000024002 -0.000029303 -0.000009293 -0.000016166 0.000037950 0.000004230 -0.000008802 0.000005258 0.000007414 -0.000002364 0.000000131 0.000006749 -0.000015041 0.000001471 0.000000660 -0.000004197 0.000005353 0.000007294 0.000001827 0.000005099 0.000007140 0.000004637 0.000002587 -0.000000229 -0.000003734 0.000005481 -0.000000673 -0.000001797 -0.000002943 0.000002685 -0.000004724 -0.000004449 -0.000004665 -0.000006894 -0.000000581 0.000001589 0.000002262 -0.000003843 0.000004134 0.000002745 0.000005178 -0.000007147 0.000000897 0.000000065 0.000010306 0.000001265 -0.000004493 -0.000007854 -0.000001544 -0.000000060 0.000001591 0.000006152 -0.000005108 0.000004771 0.000007750 -0.000002659 0.000000906 -0.000005494 -0.000006682 0.000004829 0.000003725 0.000006402 -0.000001118 -0.000011601 -0.000003592 427.7976999999996 AuxInfo=1/0/N:11,12,31,29,30,23,25,8,27,28,18,21,24,20,10,7,17,9,26,22,14,13,16,15,19,1,6,5,4,3,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.4,29.1/rA:57ClSOO1N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s3s5;s6s8;s5;s5;s6;s6;s2s13;s2s14;s13;s14;s3s4;s15;s16;s1s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s29s30;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s21;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131275 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H26ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.7976999999996 1 1 AuxInfo=1/0/N:11,12,31,29,30,23,25,8,27,28,18,21,24,20,10,7,17,9,26,22,14,13,16,15,19,1,6,5,4,3,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.4,29.1/rA:57ClSOO1N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s3s5;s6s8;s5;s5;s6;s6;s2s13;s2s14;s13;s14;s3s4;s15;s16;s1s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s29s30;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s21;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2270.inp" -scrdir="/scratch/" chk=000131275-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131275 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000059 0.055187 0.022873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3499.2164305027 378 872 378 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C25H26ClN2O2S(1+) 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 0 427.7976999999996 AuxInfo=1/0/N:11,12,31,29,30,23,25,8,27,28,18,21,24,20,10,7,17,9,26,22,14,13,16,15,19,1,6,5,4,3,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.4,29.1/rA:57ClSOO1N4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s3s5;s6s8;s5;s5;s6;s6;s2s13;s2s14;s13;s14;s3s4;s15;s16;s1s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s29s30;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s21;s23;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1693918 0.1034416 0.0859859 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= 30381 NPrTT= 152252 LenC2= 25600 LenP2D= 76168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 4.75D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 346 346 346 346 347 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2083.80188136352 -2083.75665328452 0.045228078998 -2084.12919620722 -0.372542922695 -2084.03595086868 0.093245338536 -2084.29311051850 -0.257159649822 -2084.30899592679 -0.015885408285 -2084.31243992082 -0.003443994031 -2084.31326980844 -0.000829887622 -2084.31331297518 -0.000043166741 -2084.31342626220 -0.000113287016 -2084.31343686827 -0.000010606070 -2084.31342946516 0.000007403102 -2084.31344178756 -0.000012322398 -2084.31344199203 -0.000000204464 -2084.31344200409 -0.000000012060 -2084.31344200486 -0.000000000769 -2084.31344200495 -0.000000000093 -2084.31344200494 0.000000000011 -2084.31344200 18 2.075733743949e+03 -1.186378382452e+04 4.204520208059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452476 IEndB= 452476 NGot= 939524096 MDV= 939231523 LenX= 939231523 LenY= 939088198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523144 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 3.08D-14 1.00D-09 XBig12= 6.89D+02 1.14D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 3.08D-14 1.00D-09 XBig12= 2.08D+02 2.41D+00. 171 vectors produced by pass 2 Test12= 3.08D-14 1.00D-09 XBig12= 1.48D+00 8.82D-02. 171 vectors produced by pass 3 Test12= 3.08D-14 1.00D-09 XBig12= 5.05D-04 1.20D-03. 120 vectors produced by pass 4 Test12= 3.08D-14 1.00D-09 XBig12= 9.88D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 3.08D-14 1.00D-09 XBig12= 1.14D-11 1.94D-07. 3 vectors produced by pass 6 Test12= 3.08D-14 1.00D-09 XBig12= 3.83D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 818 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.566 65.976 258.145 0.535 -13.017 294.846 635.514 157.337 446.529 -7.274 -27.449 685.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18573.900S 2017-07-17T01:48:07.000+02:00 -100.78500 -88.19044 -18.94316 -18.89357 -14.27511 -14.13500 -10.15744 -10.14608 -10.09726 -10.08895 -10.08822 -10.05587 -10.05585 -10.05468 -10.04726 -10.03728 -10.03627 -10.03382 -10.02818 -10.02243 -10.01779 -10.01737 -10.01327 -10.01090 -10.01085 -10.00892 -10.00456 -9.99925 -9.99787 -9.99414 -9.99074 -9.26390 -7.79165 -7.08971 -7.07602 -7.07546 -5.81465 -5.81016 -5.80076 -1.14441 -1.08588 -1.05546 -0.98722 -0.89778 -0.89165 -0.87763 -0.85986 -0.85076 -0.83048 -0.82901 -0.81415 -0.79761 -0.79039 -0.78593 -0.78434 -0.76375 -0.75363 -0.72821 -0.71056 -0.69795 -0.67896 -0.66214 -0.65875 -0.64435 -0.64119 -0.63261 -0.62654 -0.62496 -0.60009 -0.59435 -0.58943 -0.58086 -0.56688 -0.55490 -0.55079 -0.54088 -0.53031 -0.52863 -0.52635 -0.52291 -0.51881 -0.51358 -0.51136 -0.50612 -0.50457 -0.50236 -0.49969 -0.49546 -0.49077 -0.48533 -0.48181 -0.47636 -0.47137 -0.47011 -0.46097 -0.45128 -0.44537 -0.43850 -0.43730 -0.42872 -0.42768 -0.42463 -0.42058 -0.40823 -0.40745 -0.40123 -0.39931 -0.39352 -0.37620 -0.36574 -0.36132 -0.35023 -0.34173 -0.34130 -0.33531 -0.32372 -0.31204 -0.29280 -0.26345 -0.20673 -0.14461 -0.13921 -0.13796 -0.12930 -0.12114 -0.11945 -0.10624 -0.09767 -0.09233 -0.08331 -0.07950 -0.07458 -0.07129 -0.06384 -0.06194 -0.04359 -0.03267 -0.02121 -0.01410 -0.01253 -0.00790 -0.00062 0.00043 0.00239 0.00602 0.00816 0.01515 0.02118 0.02536 0.02674 0.03139 0.03701 0.03977 0.04578 0.04651 0.05236 0.05397 0.05611 0.06165 0.06358 0.06849 0.06911 0.07355 0.07946 0.08393 0.09273 0.09460 0.09826 0.10843 0.11040 0.11566 0.11829 0.12318 0.12696 0.13129 0.13582 0.14083 0.14320 0.14376 0.15667 0.16330 0.16507 0.17192 0.17504 0.17532 0.17889 0.18439 0.18570 0.18763 0.19940 0.20069 0.20669 0.20861 0.21196 0.21591 0.22050 0.22823 0.23610 0.23678 0.24344 0.24961 0.25070 0.25240 0.25664 0.26122 0.26331 0.26773 0.27061 0.27332 0.27414 0.27620 0.27880 0.28056 0.28702 0.29327 0.30011 0.30146 0.30646 0.30660 0.31242 0.31417 0.31893 0.32305 0.32436 0.33305 0.34007 0.34125 0.34712 0.35291 0.35532 0.36153 0.37161 0.38090 0.38381 0.38930 0.39171 0.39617 0.40142 0.40808 0.41259 0.41836 0.43073 0.43981 0.44554 0.45770 0.46369 0.46864 0.47853 0.48368 0.49020 0.50292 0.50358 0.51087 0.51867 0.52284 0.52773 0.53210 0.54578 0.55177 0.56241 0.57372 0.57572 0.58785 0.59408 0.60059 0.60798 0.61984 0.62591 0.63454 0.64319 0.65174 0.65555 0.67042 0.68038 0.68800 0.70734 0.71767 0.72019 0.73532 0.74846 0.76477 0.76634 0.77094 0.78405 0.79527 0.81165 0.81909 0.82994 0.83277 0.84266 0.85408 0.86515 0.86793 0.87348 0.87865 0.88150 0.89361 0.90437 0.91211 0.92066 0.92769 0.92958 0.94758 0.96100 0.96287 0.96707 0.97838 0.98563 1.01193 1.02338 1.03557 1.04016 1.05404 1.06139 1.07485 1.08342 1.09305 1.09772 1.10455 1.12760 1.13510 1.14523 1.15027 1.17219 1.18936 1.19426 1.19877 1.21857 1.23387 1.25492 1.27522 1.33000 1.38204 1.39015 1.41291 1.44781 1.50201 1.62883 1.67023 5.04955 5.07712 5.16297 5.81335 5.83081 5.83551 7.41682 8.76044 22.16892 22.17955 22.24936 22.31996 22.37054 22.40251 22.41995 22.43076 22.44671 22.44835 22.46444 22.48028 22.48291 22.49041 22.50687 22.55138 22.56408 22.56915 22.57454 22.58028 22.59613 22.60759 22.66785 22.68831 22.69620 31.31095 31.48372 41.39680 41.44240 191.68376 217.66568 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.036425 0.228088 -0.303174 -0.227728 -0.128146 -0.317702 -0.297667 -0.466478 -0.254011 -0.461588 -0.543974 -0.561659 0.548505 0.471605 -0.401546 -0.335440 -0.279449 -0.337542 0.205109 -0.249853 -0.256285 -0.134442 -0.228255 -0.238116 -0.241451 0.251293 -0.298686 -0.335622 -0.228400 -0.209576 -0.206652 0.305957 0.262880 0.306554 0.224744 0.297254 0.269736 0.246015 0.244604 0.294908 0.262361 0.253248 0.261735 0.270744 0.269236 0.270914 0.248108 0.264002 0.260108 0.243926 0.265451 0.249275 0.281545 0.258733 0.259588 0.249197 0.254445 1.00000 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.036425 0.228088 -0.303174 -0.227728 -0.128146 -0.317702 0.271170 0.064820 0.312978 0.029032 0.266543 0.240055 0.548505 0.471605 -0.401546 -0.335440 -0.008535 -0.089435 0.205109 0.014149 0.003823 -0.134442 0.015671 0.027335 0.007824 0.251293 -0.017141 -0.076888 0.031189 0.039621 0.047793 1.00000 2.35003901e-01 4.93650375e+00 4.75284507e-01 3.72565913e+02 6.59762602e+01 2.58144842e+02 5.35267789e-01 -1.30169980e+01 2.94846030e+02 -13.9253 -7.8996 -4.7785 -0.0019 -0.0018 -0.0016 2.6267 15.2500 24.2746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.1150 14.3877 23.9639 33.1073 40.4124 51.3707 53.2854 73.7248 84.7222 94.0552 110.8985 125.4771 135.4113 148.5687 162.7800 167.9363 179.0921 211.2878 216.5420 233.4302 242.6644 245.9865 259.1433 273.8611 295.4726 305.7460 325.6931 342.5370 349.3777 361.8242 385.6755 397.8395 410.2933 414.7005 425.2670 431.7195 438.5094 444.0983 461.1241 472.9138 494.9891 521.8732 539.1127 548.1141 570.4174 587.2440 611.1319 615.7058 645.5055 664.3809 671.5314 680.2683 694.6215 709.1550 713.3597 726.3557 729.3674 759.5666 761.5008 795.3131 799.4356 813.3018 846.6822 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