Gaussian 09 GINC-KIMIK2025 CBGUSER 000131717 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 423.7643999999997 0 1 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18556.inp" -scrdir="/scratch/" chk=000131717.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 000131717 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 35 32 16 16 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 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 31.9720718 15.9949146 15.9949146 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 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 0 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 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 (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 2 2 3 3 4 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 5 6 7 23 20 53 20 18 50 22 25 10 11 12 31 13 32 33 14 34 35 16 36 37 15 38 39 17 40 41 18 42 43 20 44 45 19 46 47 48 49 21 22 24 51 52 26 27 25 54 57 28 55 29 56 30 58 30 59 1.7209 1.4504 1.4504 1.7006 1.7677 1.3587 0.981 1.2231 1.4778 1.0277 1.352 1.3519 1.548 1.5451 1.5497 1.0982 1.5323 1.098 1.097 1.533 1.0967 1.0944 1.5305 1.0967 1.0984 1.5328 1.0947 1.0963 1.5346 1.0949 1.0955 1.5254 1.0967 1.0973 1.5121 1.0961 1.0946 1.5127 1.0983 1.0984 1.0951 1.0947 1.3905 1.3855 1.3906 1.0864 1.0857 1.3949 1.395 1.3856 1.084 1.085 1.3947 1.0862 1.3948 1.0862 1.395 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 20 2 2 18 22 10 10 10 11 11 12 9 9 9 13 13 32 9 9 9 14 14 34 9 9 9 16 16 36 10 10 10 15 15 38 11 11 11 17 17 40 13 13 13 18 18 42 12 12 12 20 20 44 14 14 14 19 19 46 7 7 7 15 15 48 17 17 21 3 3 4 19 19 24 8 8 19 2 2 26 21 21 25 8 8 24 23 23 28 23 23 29 26 26 30 27 27 30 1 1 28 2 2 2 2 2 2 3 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 23 7 23 23 53 18 50 50 25 11 12 31 12 31 31 13 32 33 32 33 33 14 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 15 48 49 48 49 49 21 22 22 4 16 16 24 51 51 19 52 52 26 27 27 25 54 54 24 57 57 28 55 55 29 56 56 30 58 58 30 59 59 28 29 29 120.2033 109.357 107.9669 108.941 106.9439 101.8463 111.8595 119.9829 118.4387 115.7184 116.3599 113.578 108.4661 106.5303 113.7659 106.4075 107.6686 114.0823 108.5337 109.9229 108.4059 109.3665 106.2186 115.0031 108.8882 108.0997 109.0998 110.1725 105.1084 115.8743 109.7357 108.41 108.5245 108.0707 105.743 111.1079 109.686 109.7524 109.1015 109.6179 107.4998 110.9969 110.4966 110.1058 108.2931 109.2875 107.5746 112.8216 109.5438 109.1892 108.8071 109.302 107.009 113.4467 109.3015 110.0721 107.0984 109.2562 107.4562 116.8589 108.3341 109.2255 108.2955 108.6068 104.8565 110.8027 108.6224 110.5259 109.3134 109.0944 108.4382 121.0102 121.081 117.9088 122.9748 111.5391 125.4646 119.7298 120.7484 119.5215 124.0499 114.5277 121.422 120.0042 119.9966 119.9993 117.9088 121.0165 121.0745 124.0427 115.1854 120.7718 120.0006 121.2359 118.7618 119.9973 121.2348 118.7677 119.9964 119.2073 120.7963 120.0017 119.1978 120.8005 119.9937 120.0015 120.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 23 23 5 5 6 6 7 7 53 53 2 2 2 50 50 50 25 25 22 22 11 11 11 12 12 12 31 31 31 10 10 10 12 12 12 31 31 31 10 10 10 11 11 11 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 44 44 45 45 14 14 46 46 47 47 17 17 22 22 17 17 21 21 19 19 51 51 2 2 27 27 2 2 26 26 21 21 54 54 23 23 55 55 23 23 56 56 26 26 58 58 27 27 59 59 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 7 7 7 7 7 7 23 23 23 23 23 23 20 20 18 18 18 18 18 18 22 22 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 18 50 18 50 18 50 26 27 26 27 26 27 4 16 15 48 49 15 48 49 19 52 24 57 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 20 44 45 20 44 45 20 44 45 18 42 43 18 42 43 18 42 43 19 46 47 19 46 47 19 46 47 7 48 49 7 48 49 7 48 49 3 4 3 4 3 4 21 22 21 22 21 22 24 51 24 51 8 52 8 52 25 54 25 54 28 55 28 55 29 56 29 56 8 57 8 57 30 58 30 58 30 59 30 59 1 29 1 29 1 28 1 28 -54.0587 154.0312 172.761 20.8509 60.0051 -91.9051 -154.9144 25.1211 -24.248 155.7875 89.9953 -89.9692 0.6401 179.0405 149.8384 -90.071 28.7807 -57.5204 62.5702 -178.5781 0.0152 -179.7438 -0.0124 -179.9066 56.0352 177.0065 -67.2183 -176.4245 -55.4532 60.322 -60.7734 60.1979 175.9732 63.0352 -174.2017 -60.5204 -61.7007 61.0623 174.7436 179.9155 -57.3214 56.3599 175.0158 -61.6757 53.3621 -57.5512 65.7572 -179.205 60.1062 -176.5853 -61.5476 176.0128 -63.2791 54.6129 54.9706 175.6786 -66.4294 -60.4326 60.2755 178.1675 176.9666 56.8079 -61.885 54.317 -65.8417 175.4655 -60.5853 179.256 60.5631 -62.4334 178.1302 60.3315 173.6263 54.1899 -63.6088 59.4011 -60.0352 -177.8339 179.6254 -59.0072 57.8783 58.5733 179.9407 -63.1738 -58.8959 62.4715 179.357 61.2319 -176.1856 -62.5057 -177.3084 -54.7259 58.9541 -60.3967 62.1859 175.8658 -60.9722 179.3505 60.9278 177.2436 57.5663 -60.8564 60.7112 -58.9662 -177.3889 155.4998 -26.1478 -83.8123 94.5401 32.2857 -149.3619 90.0603 -90.0066 -32.5423 147.3908 -145.8866 34.0464 179.9435 -0.2237 0.0084 179.8412 -179.9486 -0.2056 -0.0135 179.7295 -0.0059 179.8686 -179.8408 0.0338 -179.9605 -0.4312 0.004 179.5333 179.957 0.1188 -0.0075 -179.8457 0.0082 179.8967 -179.8662 0.0223 -0.0024 179.897 -179.5432 0.3561 0.0093 -179.9493 179.8515 -0.1071 179.9911 0.0042 0.0933 -179.8935 -179.9945 -0.0077 -0.0366 179.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 354 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 59 59 59 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= 151141 LenC2= 23153 LenP2D= 67492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 6.85D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00151 0.00294 0.00309 0.00340 0.00357 0.00403 0.00404 0.00447 0.00525 0.00696 0.00768 0.00794 0.01140 0.01646 0.01682 0.01880 0.02075 0.02155 0.02157 0.02158 0.02159 0.02161 0.02162 0.02175 0.02202 0.02235 0.02246 0.02272 0.02297 0.02322 0.02396 0.02613 0.03293 0.03353 0.03483 0.03518 0.03564 0.03734 0.03941 0.04059 0.04624 0.04664 0.04688 0.04727 0.04761 0.04770 0.04792 0.04982 0.05076 0.05243 0.05347 0.05475 0.05951 0.06736 0.08199 0.08395 0.08522 0.08644 0.08725 0.08864 0.08904 0.09382 0.09605 0.09636 0.10405 0.11534 0.12263 0.12376 0.12420 0.12463 0.12605 0.12741 0.12941 0.13198 0.13509 0.14208 0.15078 0.15826 0.15955 0.15993 0.15999 0.16000 0.16013 0.16030 0.16127 0.18308 0.18670 0.19571 0.20447 0.20995 0.21553 0.21800 0.21979 0.22007 0.22073 0.22198 0.22444 0.22973 0.23166 0.23503 0.23631 0.23668 0.23986 0.24867 0.24958 0.25015 0.25063 0.25237 0.25989 0.26549 0.27938 0.28154 0.28567 0.29137 0.29223 0.29502 0.29723 0.29864 0.29967 0.31015 0.31338 0.32342 0.32688 0.33718 0.33868 0.33885 0.33905 0.33927 0.33987 0.34013 0.34048 0.34075 0.34120 0.34140 0.34145 0.34194 0.34250 0.34294 0.34310 0.34378 0.34428 0.34500 0.35046 0.35176 0.35206 0.35246 0.35261 0.35317 0.35416 0.35536 0.36863 0.42371 0.42470 0.43037 0.43755 0.45195 0.46058 0.46476 0.46499 0.46683 0.47146 0.49194 0.51236 0.52254 0.53375 0.54043 0.64572 0.94327 0.95324 1.76853 RFO step: Lambda=-2.43935405D-08. 1 2 0.00069614 0.00000030 0.00000010 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A105 A106 A107 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 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-0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00005 -0.00006 0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00068 0.00042 0.00068 0.00042 0.00063 0.00037 -0.00017 -0.00015 -0.00023 -0.00021 -0.00013 -0.00011 0.00001 -0.00011 -0.00066 -0.00067 -0.00065 -0.00042 -0.00043 -0.00040 -0.00005 -0.00006 -0.00002 -0.00012 0.00011 0.00011 0.00013 0.00017 0.00017 0.00019 0.00016 0.00016 0.00018 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00031 0.00031 0.00030 0.00034 0.00034 0.00033 0.00034 0.00034 0.00033 -0.00033 -0.00041 -0.00038 -0.00036 -0.00043 -0.00040 -0.00034 -0.00041 -0.00039 -0.00002 -0.00007 -0.00012 -0.00005 -0.00010 -0.00014 -0.00004 -0.00008 -0.00013 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00005 0.00005 -0.00018 -0.00010 -0.00003 -0.00007 0.00000 0.00007 -0.00011 -0.00004 0.00003 -0.00029 -0.00028 -0.00025 -0.00021 -0.00021 -0.00018 -0.00023 -0.00022 -0.00019 0.00010 0.00008 0.00016 0.00002 0.00000 0.00008 -0.00002 -0.00004 0.00004 -0.00031 -0.00043 -0.00037 -0.00050 -0.00036 -0.00049 0.00028 0.00037 0.00032 0.00041 0.00027 0.00037 0.00002 0.00007 -0.00007 -0.00002 0.00001 0.00002 0.00010 0.00011 0.00000 0.00007 -0.00005 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00005 0.00016 -0.00002 0.00009 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 3.43202 3.06749 3.07542 3.45980 3.58946 2.65515 1.88224 2.36373 2.80030 1.95191 2.58146 2.58242 2.93693 2.94372 2.94031 2.09904 2.91918 2.09787 2.09905 2.92331 2.09725 2.09144 2.91479 2.09322 2.09212 2.91746 2.08866 2.09645 2.93636 2.09477 2.09314 2.92488 2.09600 2.09823 2.86887 2.09563 2.08748 2.87812 2.09687 2.09433 2.10170 2.08851 2.68205 2.68208 2.66789 2.07254 2.07554 2.65583 2.65556 2.67277 2.06850 2.07129 2.66997 2.06897 2.67067 2.06876 2.66665 2.06606 2.66611 2.06621 2.16275 1.83561 1.86547 1.82697 1.85770 1.90587 1.90442 2.04866 1.89683 2.03453 2.04422 1.97282 1.90686 1.86472 1.97288 1.87081 1.86931 2.00498 1.88377 1.91137 1.90056 1.90582 1.85103 2.01605 1.90776 1.90297 1.89634 1.89592 1.83630 2.00516 1.91549 1.89399 1.89307 1.88891 1.86186 1.95398 1.93403 1.91048 1.89722 1.90721 1.85828 1.97386 1.92628 1.91387 1.88525 1.90671 1.85380 1.98540 1.92010 1.91594 1.87470 1.90938 1.85332 1.97387 1.92636 1.96345 1.86039 1.89049 1.84178 2.00230 1.89249 1.90324 1.90466 1.90019 1.85538 1.90044 1.96368 1.86852 1.92335 1.91397 1.89279 2.13653 2.10880 2.03778 2.12260 1.93704 2.22334 2.09320 2.10434 2.08564 2.17387 2.01588 2.09343 2.06413 2.06073 2.15815 2.06792 2.10136 2.11387 2.14939 2.02290 2.11089 2.06086 2.10535 2.11643 2.06116 2.10534 2.11620 2.07449 2.10592 2.10274 2.07405 2.10531 2.10378 2.07227 2.07346 2.13738 -0.69950 -3.05532 -3.00272 0.92465 1.29711 -1.05871 -2.71649 0.40562 -0.37377 2.74834 1.58950 -1.57158 -0.00706 3.11484 2.74767 -1.39805 0.67967 -1.24084 0.89663 2.97435 -0.00214 3.13847 -0.00034 -3.13785 0.98244 3.10621 -1.16932 -3.08775 -0.96398 1.04367 -1.07111 1.05266 3.06032 0.95357 3.09799 -1.18650 -1.22398 0.92044 2.91913 3.00355 -1.13522 0.86347 2.90605 -1.23883 0.78957 -1.16417 0.97413 3.00253 0.89236 3.03066 -1.22412 3.05832 -1.10360 0.94074 0.94370 3.06496 -1.17388 -1.07014 1.05112 3.09546 3.04827 0.93417 -1.10217 0.89782 -1.21629 3.03056 -1.09110 3.07799 1.04165 -1.21343 2.98743 0.93543 2.91943 0.83711 -1.21489 0.90581 -1.17651 3.05467 3.02227 -1.15694 0.87642 0.87996 2.98394 -1.26589 -1.14145 0.96253 2.99589 1.06221 -3.08718 -1.07394 -3.08383 -0.95003 1.06321 -1.07454 1.05926 3.07250 -1.16081 2.96077 0.87842 2.99308 0.83147 -1.25088 0.98863 -1.17298 3.02785 2.90123 -0.26148 -1.26202 1.85846 0.71251 -2.45020 0.92679 -2.22905 -1.20041 1.92694 3.06459 -0.09125 3.12760 -0.01857 -0.00029 3.13672 -3.12567 0.01694 0.00245 -3.13812 -0.00192 3.13077 -3.13899 -0.00629 3.14134 0.03456 0.02039 -3.08638 3.14011 -0.03434 -0.02209 3.08664 0.00233 3.13964 -3.13030 0.00701 -0.00162 -3.13422 3.10493 -0.02768 0.00495 3.13676 -3.10357 0.02824 3.13973 -0.01487 -0.01083 3.11775 -3.14145 0.01316 0.00992 -3.11866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003485 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.747743e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 2 2 3 3 4 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 5 6 7 23 20 53 20 18 50 22 25 10 11 12 31 13 32 33 14 34 35 16 36 37 15 38 39 17 40 41 18 42 43 20 44 45 19 46 47 48 49 21 22 24 51 52 26 27 25 54 57 28 55 29 56 30 58 30 59 1.8162 1.6233 1.6275 1.8309 1.8994 1.405 0.996 1.2508 1.4819 1.0329 1.3661 1.3665 1.5542 1.5577 1.556 1.1108 1.5448 1.1101 1.1108 1.547 1.1098 1.1067 1.5424 1.1077 1.1071 1.5439 1.1053 1.1094 1.5538 1.1085 1.1076 1.5478 1.1092 1.1103 1.5181 1.109 1.1047 1.523 1.1096 1.1083 1.1122 1.1052 1.4193 1.4193 1.4118 1.0967 1.0983 1.4054 1.4053 1.4144 1.0946 1.0961 1.4129 1.0949 1.4133 1.0947 1.4111 1.0933 1.4108 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 20 2 2 18 22 10 10 10 11 11 12 9 9 9 13 13 32 9 9 9 14 14 34 9 9 9 16 16 36 10 10 10 15 15 38 11 11 11 17 17 40 13 13 13 18 18 42 12 12 12 20 20 44 14 14 14 19 19 46 7 7 7 15 15 48 17 17 21 3 3 4 19 19 24 8 8 19 2 2 26 21 21 25 8 8 24 23 23 28 23 23 29 26 26 30 27 27 30 1 1 28 2 2 2 2 2 2 3 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 23 7 23 23 53 18 50 50 25 11 12 31 12 31 31 13 32 33 32 33 33 14 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 15 48 49 48 49 49 21 22 22 4 16 16 24 51 51 19 52 52 26 27 27 25 54 54 24 57 57 28 55 55 29 56 56 30 58 58 30 59 59 28 29 29 123.9169 105.1756 106.8867 104.6742 106.4395 109.1926 109.1132 117.3792 108.6778 116.5625 117.125 113.0341 109.256 106.8413 113.0347 107.1908 107.1036 114.8774 107.9306 109.513 108.8945 109.1965 106.0561 115.5083 109.3067 109.0341 108.6531 108.6291 105.2123 114.8853 109.7504 108.5162 108.4655 108.2282 106.6773 111.9568 110.8154 109.4597 108.7029 109.2738 106.4705 113.0955 110.3638 109.6568 108.0158 109.2497 106.2145 113.7586 110.0101 109.7765 107.4095 109.4029 106.1854 113.093 110.3746 112.4965 106.5951 108.3158 105.5248 114.726 108.4337 109.0461 109.1265 108.8739 106.3039 108.8861 112.509 107.055 110.2018 109.665 108.4501 122.4116 120.8267 116.7569 121.6165 110.984 127.3886 119.9317 120.5672 119.5006 124.5522 115.5008 119.947 118.263 118.0749 123.6519 118.4817 120.4025 121.1138 123.1522 115.9051 120.9422 118.0794 120.6248 121.265 118.0963 120.6272 121.249 118.8585 120.6605 120.479 118.8334 120.6268 120.5374 118.7313 118.7998 122.4648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 23 23 5 5 6 6 7 7 53 53 2 2 2 50 50 50 25 25 22 22 11 11 11 12 12 12 31 31 31 10 10 10 12 12 12 31 31 31 10 10 10 11 11 11 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 12 12 44 44 45 45 14 14 46 46 47 47 17 17 22 22 17 17 21 21 19 19 51 51 2 2 27 27 2 2 26 26 21 21 54 54 23 23 55 55 23 23 56 56 26 26 58 58 27 27 59 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 7 7 7 7 7 7 23 23 23 23 23 23 20 20 18 18 18 18 18 18 22 22 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 18 50 18 50 18 50 26 27 26 27 26 27 4 16 15 48 49 15 48 49 19 52 24 57 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 20 44 45 20 44 45 20 44 45 18 42 43 18 42 43 18 42 43 19 46 47 19 46 47 19 46 47 7 48 49 7 48 49 7 48 49 3 4 3 4 3 4 21 22 21 22 21 22 24 51 24 51 8 52 8 52 25 54 25 54 28 55 28 55 29 56 29 56 8 57 8 57 30 58 30 58 30 59 30 59 1 29 1 29 1 28 1 -40.1175 -175.0807 -172.0823 52.9546 74.2824 -60.6807 -155.6337 23.249 -21.402 157.4808 91.0788 -90.0385 -0.4045 178.4736 157.4674 -80.0636 38.9792 -71.0709 51.398 170.4409 -0.1199 179.8246 -0.0179 -179.7785 56.2832 177.9659 -67.005 -176.9246 -55.2419 59.7872 -61.3788 60.304 175.3331 54.6355 177.5004 -67.982 -70.128 52.7369 167.2545 172.0926 -65.0426 49.475 166.4867 -70.9979 45.2216 -66.7215 55.7939 172.0135 51.1089 173.6244 -70.1561 175.2478 -63.2086 53.922 54.0903 175.6339 -67.2354 -61.2953 60.2483 177.3789 174.6543 53.5279 -63.143 51.4438 -69.6826 173.6465 -62.5132 176.3604 59.6895 -69.5221 171.166 53.5951 167.2733 47.9614 -69.6094 51.8999 -67.412 175.0172 173.1733 -66.282 50.2174 50.4221 170.9668 -72.5338 -65.3938 55.1509 171.6503 60.8763 -176.8661 -61.5178 -176.6784 -54.4209 60.9274 -61.5537 60.7038 176.0521 -66.5151 169.6352 50.3204 171.4897 47.64 -71.6748 56.6451 -67.2047 173.4806 166.2456 -14.9568 -72.2874 106.5102 40.8443 -140.3582 53.0852 -127.7363 -68.7963 110.3822 175.5724 -5.2491 179.197 -1.0678 -0.013 179.7222 -179.0885 0.9694 0.1349 -179.8073 -0.11 179.3761 -179.8479 -0.3619 179.987 1.9806 1.1713 -176.8351 179.9135 -1.9689 -1.2687 176.8488 0.1304 179.8793 -179.3519 0.397 -0.0939 -179.578 177.8991 -1.5849 0.2851 179.7245 -177.8202 1.6192 179.8937 -0.8522 -0.6213 178.6328 -179.9924 0.754 0.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.7643999999997 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1999040 0.0531582 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-0.74699 -0.03710 0.00624 0.00126 0.02461 -0.00440 0.06352 0.00157 -0.00241 -0.00561 -0.00221 0.00080 -0.00371 -0.01780 0.01298 0.03663 0.02154 -0.00038 -0.00083 -0.00345 0.00729 0.00270 -0.00927 -0.00022 -0.00043 0.00022 -0.00059 0.00094 0.00065 -0.00397 -0.00067 -0.00079 0.00039 0.00021 -0.00127 0.00004 -0.00105 -0.01622 -0.00212 0.00005 0.00001 -0.00013 -0.00115 -0.00010 0.00243 0.00682 0.00012 0.00010 0.00000 0.00000 0.00015 -0.00044 0.00004 -0.00001 0.00001 0.00296 -0.00117 -0.00017 -0.00124 0.00183 -0.00112 0.00144 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00003 0.00003 0.00005 0.00340 0.00112 0.00009 0.00003 0.00079 0.00134 0.00008 -0.00077 -0.00347 -0.00008 -0.01001 -0.00020 -0.00646 0.00006 -0.00246 -0.01404 0.00007 0.00054 -0.00437 0.01078 0.01149 0.00348 0.00470 0.00399 -0.00437 0.00002 -0.00022 -0.00596 -0.00117 -0.00015 -0.00210 0.00596 0.00491 0.01942 0.00138 0.00481 -0.00050 -0.00016 -0.01295 0.00114 -0.00579 0.01050 0.00035 -0.00110 -0.00691 -0.09438 0.00326 -0.00713 -0.04291 -0.11042 -0.01715 -0.00541 0.00282 -0.01093 0.00960 -0.02094 -0.02385 -0.06580 -0.00491 -0.00390 -0.00202 -0.11958 0.03539 0.00632 -0.01096 -0.00781 0.00029 -0.00325 0.00007 -0.00169 -0.00169 0.00157 0.00209 -0.03384 -0.00581 0.00328 -0.00009 0.01317 -0.00504 0.00589 0.00146 0.00552 -0.00852 -0.00973 0.00543 0.00096 -0.00027 -0.00053 -0.00365 0.00042 -0.00372 -0.00802 0.00335 0.00071 -0.00076 0.13601 -0.26797 0.06068 0.00620 0.03576 -0.13107 -0.00093 -0.02003 -0.07596 -0.06479 -0.19947 -0.07378 0.14847 0.00564 0.14342 0.02856 0.12629 0.08615 -0.54625 0.36889 -0.07670 0.43230 0.10289 0.10612 -0.08637 -0.02290 0.13827 0.03243 0.00010 -0.10169 -0.05250 0.09153 0.26436 -0.07732 -0.30448 0.07285 0.12953 0.08491 -0.06904 -0.06831 0.34177 0.19232 0.18106 -0.18129 -0.09318 -0.08361 0.35043 -0.56723 -0.30293 0.24838 -0.30687 0.26230 0.00576 0.05170 -0.04802 -0.01084 0.02741 -0.14395 -0.68984 -1.02318 -0.05299 -0.03712 -0.11647 -0.04148 -0.65295 -0.18558 0.98096 -0.20558 1.17544 -0.89416 1.48128 0.50744 0.18525 -0.89795 -0.02419 -0.44756 -0.91235 -0.22581 1.06617 0.29734 0.02270 0.05393 -0.19275 -0.50406 -0.11764 -0.61343 -0.33705 -0.17236 -0.09178 0.24540 -0.24376 -0.01650 -0.53901 -0.67290 0.12766 -0.12313 -0.51567 -0.40306 -0.61258 -0.02902 0.10276 0.25151 -0.66304 -0.11575 0.26726 -0.09925 -0.37305 -0.18146 -0.35053 -0.04473 0.14891 0.13943 0.12419 -0.21039 -0.48126 -0.50238 -0.20956 0.70592 -0.32554 0.27074 2.68577 0.58521 -0.17579 -1.61947 -1.11568 0.03644 -0.38298 0.39843 0.04948 0.02104 -0.09506 0.11540 0.32832 0.04300 0.02926 0.08436 -0.12204 -0.43863 -0.26542 -0.41229 -0.14502 -0.86189 -0.44730 0.17757 -0.35455 -0.55006 0.14204 -0.07622 -0.23273 0.25304 0.17900 0.05406 -0.34786 -0.22764 -0.19347 -0.22224 -0.02968 0.12039 -0.15291 -0.04716 -0.18490 0.17370 -0.60245 -0.21125 -1.42821 -0.84938 0.94646 0.27044 0.64805 0.14379 0.15661 1.39378 -0.34945 -0.31404 -0.04288 0.66061 0.02553 0.16055 -0.99000 -0.80889 -0.12688 -1.26466 -0.02629 -0.27182 -0.74771 0.74257 0.18108 0.12054 1.43144 1.44137 -0.90445 -0.87130 0.48008 -0.02004 -0.10129 1.55689 0.84591 0.16915 0.48799 -0.36493 -0.24864 -1.12388 0.09623 2.58266 0.18039 0.04992 -0.01148 -0.39214 0.00609 -0.40318 -0.00490 0.08509 0.05347 -0.13775 -0.00419 -0.09994 0.02666 -0.10141 -0.24849 -0.06060 0.00165 0.00375 0.03862 -0.09138 -0.03637 0.13988 -0.00097 0.00019 -0.00203 -0.00142 -0.01444 -0.00046 0.00408 0.00110 0.00014 0.00031 -0.00002 0.00229 0.00003 0.00424 0.07813 -0.00441 0.00058 -0.00056 0.01228 0.04496 0.00342 -0.02120 -0.05156 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.3500 -3.1329 -6.0983 6.8649 -173.6443 -205.1035 -190.5373 -4.2088 -4.2241 -12.8819 16.1174 -15.3418 -0.7756 -4.2088 -4.2241 -12.8819 -293.0160 45.1654 -0.6831 -6.0903 -0.6754 2.3968 -92.6317 -9.2125 -32.0586 -13.1916 -22207.3213 -5872.1442 -1325.0990 722.4052 -478.6877 174.8704 -69.8883 -203.4191 -154.7467 -4821.0325 -3620.3941 -1179.8885 -248.2989 138.1693 196.5338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.7643999999997 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007839 0.0482064 0.0414683 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= 337 338 339 339 339 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 151141 LenC2= 22621 LenP2D= 65772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 8.40D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 339 339 339 339 339 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -2121.30601834528 -2121.32412890873 -0.018110563444 -2121.93419545624 -0.610066547518 -2121.44931853713 0.484876919111 -2122.13985624529 -0.690537708160 -2122.19284423022 -0.052987984927 -2122.20340374169 -0.010559511467 -2122.20485264065 -0.001448898960 -2122.20493757125 -0.000084930603 -2122.20494646249 -0.000008891244 -2122.20525818521 -0.000311722718 -2122.20526892608 -0.000010740864 -2122.20526298657 0.000005939510 -2122.20527056133 -0.000007574760 -2122.20527080793 -0.000000246605 -2122.20527081177 -0.000000003835 -2122.20527081210 -0.000000000331 -2122.20527081204 0.000000000057 -2122.20527081207 -0.000000000024 -2122.20527081 19 2.116394351797e+03 -1.138119437252e+04 3.944882863070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442784 IEndB= 442784 NGot= 939524096 MDV= 939238203 LenX= 939238203 LenY= 939097886 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. 1.37706557e-01 -1.23258679e+00 -2.39924119e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 17 16 8 8 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 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 0.039041942 -0.017681792 -0.004381196 0.035191561 -0.083875769 -0.076158044 -0.020969657 0.021996348 0.006572461 0.022655233 -0.035295723 0.017212854 -0.063815735 -0.047182251 0.155996563 0.008247988 0.171463138 -0.053981274 -0.027116518 -0.021373801 -0.027317807 -0.000143370 0.001038204 0.010256357 -0.001289859 -0.003371490 -0.004575122 -0.002014999 0.003201040 0.006488601 -0.000139083 -0.009136504 -0.004386203 0.003023750 -0.003947904 0.002900077 -0.002192031 -0.001961604 -0.007028535 0.004454543 0.001582143 0.010387920 -0.003956730 0.005345630 0.004767937 0.004197932 0.005947513 0.000149418 -0.005229316 0.011164304 -0.004987106 0.000722804 0.004799010 -0.006120292 -0.017533545 -0.014818760 -0.018891497 -0.000897027 0.015261816 -0.029012686 0.007022662 0.002076967 -0.015572135 -0.004373498 -0.000506360 0.021316696 0.036158554 -0.016763734 -0.000413644 0.008426282 0.003524263 -0.011218639 0.010512889 0.007065424 0.019968963 -0.001644008 0.007145368 -0.007217656 -0.005679750 -0.005382829 0.005283220 0.005082275 0.006573001 -0.007990086 0.000528184 -0.009547131 0.006887864 -0.024654579 0.010959104 0.003259554 -0.000399488 -0.004240339 0.006937132 -0.001675534 -0.007601291 -0.000504576 -0.000486992 0.002698154 -0.008221789 -0.007014512 0.002245075 0.004070119 0.005642378 0.003419468 0.002769324 -0.000793864 0.003402369 -0.006506629 0.002109460 -0.005852021 0.000413251 0.002363056 0.006192130 0.001933153 0.000281698 -0.001075165 0.007816772 -0.005518848 -0.002398105 -0.004892150 0.005939952 -0.001829477 -0.004878469 0.001197344 -0.007553508 -0.000663077 -0.000302231 0.001007130 -0.008416474 -0.006732027 -0.001784867 -0.003767594 -0.005152749 0.005114350 0.001070892 -0.000110482 0.003447076 -0.006421197 -0.005738277 -0.001586337 0.004553153 0.008568874 -0.007993680 -0.002356023 0.000525541 0.002386302 0.007218223 0.001567509 0.004200999 0.005929624 -0.001689374 -0.000748861 -0.007332318 -0.007379428 -0.003525455 0.002147867 -0.000465962 -0.006055238 0.010807353 0.006117839 0.002914208 -0.001435658 -0.003114338 0.006217720 -0.000699078 -0.004672916 0.000481032 0.005046705 0.006129133 0.003155584 0.003753221 0.004475071 0.001037135 -0.002660246 0.002712276 -0.003972010 0.002091925 0.171463138 0.022907700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2122.28854691984 -2122.28855679989 -0.000009880046 -2122.28855600021 0.000000799679 -2122.28855688477 -0.000000884556 -2122.28855693496 -0.000000050195 -2122.28855694439 -0.000000009427 -2122.28855694574 -0.000000001353 -2122.28855694595 -0.000000000205 -2122.28855694585 0.000000000095 -2122.28855695 9 2.113680418168e+03 -1.120324364701e+04 3.857742922413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442784 IEndB= 442784 NGot= 939524096 MDV= 939238203 LenX= 939238203 LenY= 939097886 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 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 -100.730889 -88.321210 -18.811850 -18.780837 -18.780565 -18.769839 -14.047730 -13.981448 -10.040239 -10.004569 -9.981284 -9.962159 -9.961881 -9.958995 -9.958864 -9.952028 -9.919152 -9.917153 -9.916023 -9.912426 -9.910260 -9.903976 -9.899638 -9.898614 -9.898237 -9.894784 -9.893805 -9.890533 -9.890068 -9.886085 -9.209865 -7.911840 -7.035768 -7.021921 -7.021357 -5.931648 -5.929980 -5.929186 -1.017971 -0.994561 -0.937888 -0.899399 -0.850225 -0.847491 -0.845092 -0.800778 -0.752312 -0.733939 -0.731460 -0.727810 -0.716709 -0.701812 -0.688444 -0.668339 -0.649141 -0.627203 -0.610143 -0.604664 -0.586175 -0.569409 -0.562065 -0.551403 -0.545779 -0.525921 -0.519836 -0.518681 -0.484416 -0.478012 -0.467328 -0.456862 -0.452500 -0.450742 -0.449641 -0.437020 -0.431752 -0.428508 -0.425073 -0.422026 -0.414942 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0.283126 0.285842 0.293986 0.295779 0.297911 0.300063 0.302773 0.308154 0.313220 0.315201 0.321911 0.327622 0.332331 0.338044 0.339543 0.342050 0.347239 0.354576 0.356866 0.358723 0.360814 0.362548 0.366371 0.371643 0.372540 0.376198 0.381320 0.383754 0.389138 0.393113 0.400519 0.401004 0.404426 0.405630 0.412614 0.421338 0.425819 0.427828 0.436422 0.447032 0.452155 0.457048 0.458737 0.465794 0.470275 0.479508 0.482476 0.491970 0.494948 0.503780 0.509806 0.514650 0.521744 0.534953 0.535993 0.542448 0.547270 0.564791 0.567738 0.572764 0.574384 0.583165 0.589784 0.593846 0.601492 0.610727 0.611055 0.622954 0.629634 0.644486 0.652100 0.655128 0.661126 0.665663 0.670208 0.674074 0.678647 0.694015 0.695357 0.709825 0.718634 0.727202 0.737470 0.745750 0.759134 0.773101 0.787890 0.796946 0.810885 0.812559 0.825312 0.836574 0.840739 0.849487 0.861776 0.868847 0.880402 0.887601 0.903736 0.906936 0.921168 0.931741 0.934310 0.948460 0.953463 0.961149 0.965596 0.970321 0.982610 0.992766 0.997946 1.008116 1.018195 1.026031 1.032932 1.037446 1.051838 1.061484 1.070766 1.078550 1.090524 1.109640 1.128014 1.132100 1.138535 1.148921 1.162208 1.165722 1.185018 1.189510 1.212936 1.219487 1.227016 1.254448 1.275157 1.289280 1.298934 1.324683 1.351644 1.358214 1.365701 1.386118 1.397550 1.411868 1.423691 1.445580 1.470331 1.513956 1.527149 1.587796 1.589968 1.707526 5.045073 5.091109 5.127019 5.847637 5.879767 5.882106 7.362816 8.776655 22.221424 22.355119 22.378595 22.467562 22.485933 22.515009 22.523710 22.541077 22.581862 22.589842 22.600205 22.611870 22.632750 22.647430 22.658718 22.669487 22.683720 22.687854 22.696415 22.709917 22.727465 22.748728 31.419621 31.531947 41.422772 41.437494 41.453668 41.531722 191.607175 217.676170 137.016875 121.098388 29.116079 29.118602 29.118778 29.117132 22.047557 22.046786 15.958177 15.956772 15.953605 15.954646 15.954943 15.954877 15.955039 15.958650 15.955785 15.954710 15.955766 15.957665 15.955283 15.954652 15.957132 15.958969 15.957467 15.958118 15.954467 15.957550 15.957377 15.957469 21.398125 18.407950 20.478921 20.497589 20.497871 17.469677 17.476666 17.477377 2.510622 2.556922 2.857765 2.840352 1.969607 1.795594 1.826540 2.328393 1.338444 1.546099 1.633477 1.822137 1.826173 1.577262 1.591638 1.671467 1.994534 1.975294 1.515053 1.496156 1.579765 1.760397 1.441995 1.547585 1.501959 1.456180 1.449809 1.494654 1.305284 1.895854 1.458417 1.377150 1.248372 1.179351 1.708410 1.683833 1.167582 1.194796 1.321987 1.260393 1.710696 1.955695 1.544125 1.527112 1.113555 1.417309 1.190996 1.448046 1.705571 1.285694 1.392064 1.240514 1.523797 1.355677 1.600990 1.324670 1.239996 1.470733 1.488632 1.377704 1.363157 1.230853 1.366980 1.222099 2.394959 1.167886 1.337981 2.236696 1.169966 2.055058 1.373825 1.421644 1.465103 1.855436 2.251180 2.313944 2.045707 1.350214 2.341448 1.752468 1.215112 1.864127 2.156657 3.007361 1.406948 2.253044 1.577972 2.697184 2.734119 1.466721 2.828596 2.788635 1.557350 1.365464 1.794711 1.095053 1.126205 1.308328 1.219537 1.287780 1.135175 1.282482 1.397302 1.203118 1.298091 1.271477 1.366667 1.326967 1.383492 1.491145 1.193725 1.201920 1.569941 1.327223 1.231949 1.273378 1.318426 1.168847 1.401160 1.347204 1.263007 1.265398 1.749784 1.176577 1.285986 1.255350 1.329443 1.409284 1.322661 1.306526 1.281841 1.461197 1.317974 1.424247 1.347084 1.485027 1.446023 1.578961 1.380624 1.391737 1.325339 1.430372 1.339992 1.478661 1.366914 1.541891 1.255605 1.593005 1.495793 1.382016 1.474776 1.524137 1.680276 1.495124 1.640723 1.579518 1.547852 1.755831 1.519111 1.725248 1.548107 1.754059 1.664042 1.697953 1.706640 1.694957 1.854961 2.302582 2.000176 1.862322 2.172831 1.924619 1.990259 1.790045 1.823528 1.881928 2.113532 2.087954 1.785324 1.847983 2.020937 1.858604 2.176833 2.021836 2.223355 2.064685 2.165786 1.983261 2.182561 2.139862 2.174337 2.377737 2.624829 2.444329 2.528964 2.202493 2.364679 2.268659 2.232560 2.124531 2.022569 2.157726 2.134918 2.134336 2.782629 2.324686 3.018019 2.409603 2.162075 2.395519 2.477285 2.461827 2.361308 2.314729 2.248786 2.469240 2.195852 2.724256 2.133487 2.969616 2.466880 2.296892 2.396052 2.234905 2.188376 2.613483 2.148920 2.688578 2.515517 2.648035 2.544994 2.684899 2.558280 2.581496 2.317637 2.682172 2.683843 2.812451 2.600092 2.707471 2.742202 2.880014 2.717018 2.840961 2.739117 2.946763 2.868476 3.119608 2.958610 2.919948 2.950370 2.875084 3.000387 2.923363 2.963371 2.918956 2.943890 3.054504 2.958281 2.946036 2.961477 2.948623 2.897175 2.822959 2.926754 3.447003 2.681206 2.700865 2.667342 2.669005 2.782522 2.752677 2.931846 2.884201 2.682837 2.799115 2.713711 2.891645 2.813394 2.812627 2.725360 2.740706 2.807287 3.022845 2.929172 3.413909 2.858531 3.002145 3.261446 3.028551 3.778633 3.520814 3.046870 3.659876 3.143045 4.450250 4.361974 5.161504 13.847986 13.837162 13.871866 16.517929 16.513594 16.579775 29.760705 34.853797 57.407292 57.407954 57.404078 57.406943 57.415042 57.410588 57.407477 57.413497 57.396097 57.409114 57.407036 57.401461 57.398934 57.395495 57.392685 57.392306 57.381581 57.385192 57.385838 57.376137 57.383706 57.385353 80.074317 80.069718 105.855190 105.852052 105.854493 105.841918 495.397985 561.914380 2.113680418168D+03 PT28714.100S 2017-07-16T05:50:30.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74382 1.22404 0.97442 1.00988 1.08988 0.92258 1.78642 1.79971 1.80270 0.22805 0.22725 0.22717 0.72246 0.88840 0.92470 0.58795 0.87511 0.94588 0.74089 1.22759 0.97480 1.00659 1.14950 0.39552 1.79955 1.80010 1.79941 0.20831 0.20765 0.20797 0.74840 0.75177 0.74210 0.44766 0.30875 0.32225 1.13230 0.85942 0.95283 0.86694 1.19161 1.23226 1.05238 0.41366 0.45349 0.24198 1.13248 0.85921 0.97447 0.83738 1.09722 1.05060 1.25293 0.35019 0.26509 0.40365 1.13255 0.85902 0.95977 1.01711 1.21351 1.21066 0.98250 0.42840 0.44769 0.28024 1.13253 0.85905 0.95662 1.02213 1.23835 0.96134 1.21230 0.46347 0.26953 0.44915 1.15922 0.83113 0.80623 0.82399 1.18163 0.94699 0.96504 0.48863 0.17959 0.24561 1.15978 0.83031 0.89413 0.73129 0.90728 0.84210 1.17552 -0.02421 0.18246 0.28990 1.17431 0.81404 0.71933 0.59621 0.85318 0.86549 0.90316 0.00132 -0.01391 0.09590 1.17427 0.81414 0.72180 0.64086 0.86738 0.91003 0.89445 0.05330 0.20072 0.17030 1.17424 0.81416 0.71917 0.66661 0.93082 0.87005 0.88155 0.19881 0.06401 0.14318 1.17426 0.81419 0.72196 0.64173 0.84946 0.92663 0.89735 0.05290 0.20139 0.16949 1.17423 0.81420 0.72336 0.61254 0.85708 0.92711 0.89864 0.02602 0.19101 0.15100 1.17426 0.81420 0.72553 0.61161 0.92625 0.85693 0.89208 0.23046 0.04605 0.14128 1.17427 0.81414 0.72434 0.62190 0.85929 0.91443 0.90092 0.02881 0.20922 0.16678 1.17419 0.81415 0.72654 0.64321 0.91279 0.93420 0.86053 0.13791 0.20764 0.11069 1.17422 0.81413 0.71931 0.70386 0.89547 0.88059 0.91673 0.17215 0.10096 0.20439 1.17430 0.81420 0.73159 0.63276 0.92857 0.75127 0.96260 0.13464 0.00914 0.21641 1.17435 0.81396 0.75921 0.34349 0.88183 0.80500 0.92766 -0.12511 0.11862 -0.19833 1.17461 0.81396 0.81131 0.20778 0.75767 0.80723 0.88996 0.11518 0.12456 0.12263 1.17437 0.81402 0.75724 0.51292 0.88948 0.79583 0.94774 0.06779 0.18943 0.22639 1.17435 0.81401 0.76321 0.51767 0.88654 0.80065 0.92959 0.22445 0.21710 0.18034 1.17425 0.81388 0.74737 0.52697 0.86472 0.90357 0.89280 -0.01756 0.08856 0.12457 1.17435 0.81410 0.75862 0.48085 0.90230 0.80407 0.93333 0.14269 0.20484 -0.04312 1.17439 0.81416 0.76992 0.48284 0.87562 0.79596 0.93440 0.14121 0.19593 0.16579 1.17436 0.81402 0.75530 0.52643 0.89483 0.89424 0.83947 -0.02705 0.20072 0.16277 1.17435 0.81402 0.75658 0.51085 0.92112 0.86346 0.84600 0.05634 0.06354 0.19233 1.17435 0.81406 0.75402 0.50655 0.91885 0.86270 0.85258 0.08858 0.03241 0.16568 1.17435 0.81405 0.75334 0.51213 0.89612 0.89422 0.84447 -0.02914 0.19629 0.13729 1.17438 0.81397 0.75676 0.61192 0.81605 0.89247 0.88956 -0.02167 0.08844 0.14720 0.52101 0.24329 0.51911 0.28441 0.52048 0.28216 0.52090 0.28339 0.52060 0.22942 0.51942 0.27025 0.51566 0.25998 0.51786 0.24382 0.51795 0.27172 0.52123 0.26003 0.52020 0.25993 0.51679 0.26678 0.51901 0.28286 0.51116 0.23863 0.51356 0.23890 0.51798 0.26901 0.51647 0.27334 0.52189 0.24219 0.51614 0.23953 0.48400 0.18893 0.52118 0.23232 0.52338 0.21910 0.47835 0.14478 0.51785 0.24530 0.51272 0.20424 0.51311 0.20470 0.52140 0.22915 0.51425 0.22092 0.51425 0.22017 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 Cl S O O 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 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 0.019607 1.161198 -0.396870 -0.223211 -0.531460 -0.564454 -0.628070 0.011439 -0.009034 -0.447255 -0.462594 -0.449356 -0.375194 -0.418650 -0.414103 -0.521838 -0.581816 -0.355472 0.499333 0.175111 -0.375210 -0.507921 -0.119120 -0.172041 -0.350229 -0.235103 -0.198599 -0.169758 -0.193099 -0.169073 0.235694 0.196480 0.197360 0.195703 0.249980 0.210336 0.224363 0.238320 0.210338 0.218739 0.219868 0.216433 0.198130 0.250213 0.247544 0.213010 0.210188 0.235913 0.244336 0.327069 0.246502 0.257525 0.376875 0.236849 0.283036 0.282187 0.249444 0.264829 0.265581 0.00000 -18.76984 -14.04773 -13.98145 -10.04024 -10.00457 -9.98128 -9.96216 -9.96188 -9.95900 -9.95886 -9.95203 -9.91915 -9.91715 -9.91602 -9.91243 -9.91026 -9.90398 -9.89964 -9.89861 -9.89824 -9.89478 -9.89380 -9.89053 -9.89007 -9.88609 -9.20987 -7.91184 -7.03577 -7.02192 -7.02136 -5.93165 -5.92998 -5.92919 -1.01797 -0.99456 -0.93789 -0.89940 -0.85022 -0.84749 -0.84509 -0.80078 -0.75231 -0.73394 -0.73146 -0.72781 -0.71671 -0.70181 -0.68844 -0.66834 -0.64914 -0.62720 -0.61014 -0.60466 -0.58617 -0.56941 -0.56206 -0.55140 -0.54578 -0.52592 -0.51984 -0.51868 -0.48442 -0.47801 -0.46733 -0.45686 -0.45250 -0.45074 -0.44964 -0.43702 -0.43175 -0.42851 -0.42507 -0.42203 -0.41494 -0.41288 -0.40477 -0.40259 -0.39026 -0.38600 -0.38412 -0.37669 -0.37552 -0.37002 -0.36124 -0.35976 -0.34872 -0.34693 -0.34473 -0.33881 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0.40052 0.40100 0.40443 0.40563 0.41261 0.42134 0.42582 0.42783 0.43642 0.44703 0.45215 0.45705 0.45874 0.46579 0.47027 0.47951 0.48248 0.49197 0.49495 0.50378 0.50981 0.51465 0.52174 0.53495 0.53599 0.54245 0.54727 0.56479 0.56774 0.57276 0.57438 0.58316 0.58978 0.59385 0.60149 0.61073 0.61106 0.62295 0.62963 0.64449 0.65210 0.65513 0.66113 0.66566 0.67021 0.67407 0.67865 0.69401 0.69536 0.70983 0.71863 0.72720 0.73747 0.74575 0.75913 0.77310 0.78789 0.79695 0.81089 0.81256 0.82531 0.83657 0.84074 0.84949 0.86178 0.86885 0.88040 0.88760 0.90374 0.90694 0.92117 0.93174 0.93431 0.94846 0.95346 0.96115 0.96560 0.97032 0.98261 0.99277 0.99795 1.00812 1.01819 1.02603 1.03293 1.03745 1.05184 1.06148 1.07077 1.07855 1.09052 1.10964 1.12801 1.13210 1.13854 1.14892 1.16221 1.16572 1.18502 1.18951 1.21294 1.21949 1.22702 1.25445 1.27516 1.28928 1.29893 1.32468 1.35164 1.35821 1.36570 1.38612 1.39755 1.41187 1.42369 1.44558 1.47033 1.51396 1.52715 1.58780 1.58997 1.70753 5.04507 5.09111 5.12702 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|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|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 -100.73089 -88.32121 -18.81185 -18.78084 -18.78056 -18.76984 -14.04773 -13.98145 -10.04024 -10.00457 -9.98128 -9.96216 -9.96188 -9.95900 -9.95886 -9.95203 -9.91915 -9.91715 -9.91602 -9.91243 -9.91026 -9.90398 -9.89964 -9.89861 -9.89824 -9.89478 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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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74384 1.22401 0.97472 1.01025 1.09116 0.92829 1.78371 1.80136 1.80229 0.22873 0.22750 0.22744 0.68173 0.90470 0.91647 0.59094 0.93421 0.95229 0.74103 1.22738 0.97780 1.00518 1.13767 0.59085 1.79679 1.79695 1.79690 0.20954 0.20863 0.20857 0.69522 0.70354 0.70387 0.48430 0.37068 0.35389 1.13238 0.85935 0.95524 0.89083 1.15153 1.21041 1.07912 0.39102 0.44503 0.30024 1.13254 0.85916 0.97723 0.85254 1.12473 1.04350 1.20682 0.36599 0.26753 0.40829 1.13287 0.85888 0.98073 1.01772 1.23412 1.17566 0.85247 0.49126 0.48100 0.29894 1.13285 0.85892 0.97723 1.02004 1.24946 0.86215 1.15515 0.50600 0.29752 0.48123 1.15962 0.83072 0.84220 0.86768 1.06799 0.97213 0.92396 0.45217 0.20883 0.19986 1.15981 0.83032 0.89358 0.73858 0.96547 0.93685 1.00788 -0.04357 0.28158 0.23339 1.17434 0.81406 0.71976 0.60063 0.84978 0.85975 0.89690 -0.00375 -0.00191 0.09621 1.17430 0.81417 0.72088 0.65718 0.86108 0.90472 0.88879 0.06010 0.18719 0.16986 1.17429 0.81418 0.71930 0.66834 0.91839 0.86230 0.87865 0.19721 0.05583 0.14600 1.17429 0.81419 0.72120 0.65444 0.84309 0.92599 0.88961 0.05561 0.18370 0.16702 1.17427 0.81420 0.72170 0.63208 0.85119 0.92057 0.89334 0.02763 0.18775 0.15228 1.17430 0.81423 0.72238 0.63484 0.91657 0.85020 0.88593 0.21613 0.06034 0.14363 1.17432 0.81417 0.72461 0.63027 0.84619 0.90355 0.89913 0.03039 0.20191 0.17092 1.17423 0.81416 0.72560 0.65440 0.90935 0.91128 0.86832 0.13891 0.19553 0.12445 1.17426 0.81416 0.71914 0.69906 0.90092 0.86848 0.90245 0.18450 0.10730 0.17735 1.17434 0.81422 0.73191 0.65552 0.90900 0.76076 0.95538 0.15429 0.01726 0.20523 1.17441 0.81400 0.75715 0.38981 0.91141 0.81450 0.85235 -0.22703 0.07291 -0.03000 1.17473 0.81396 0.81274 0.24197 0.75085 0.81833 0.83732 0.10276 0.12797 0.12955 1.17441 0.81403 0.75628 0.53412 0.91971 0.81809 0.86946 0.04955 0.21470 0.18722 1.17442 0.81408 0.76181 0.53906 0.93629 0.81133 0.83833 0.22908 0.21489 0.19345 1.17446 0.81393 0.74965 0.58117 0.79073 0.88619 0.89014 -0.00091 0.08915 0.09582 1.17441 0.81408 0.75842 0.52918 0.96303 0.80130 0.84687 0.17535 0.11047 0.02546 1.17443 0.81419 0.76689 0.51203 0.87214 0.82280 0.88427 0.09848 0.20905 0.19671 1.17439 0.81407 0.75641 0.54391 0.89492 0.87404 0.84272 0.00807 0.19572 0.13229 1.17439 0.81407 0.75737 0.53662 0.90347 0.84072 0.86690 0.02763 0.10429 0.18805 1.17439 0.81410 0.75595 0.52253 0.90222 0.84775 0.86220 0.04591 0.08304 0.17325 1.17439 0.81409 0.75571 0.52557 0.89408 0.86889 0.84931 0.01553 0.18724 0.10722 1.17453 0.81400 0.75577 0.63318 0.76678 0.87758 0.88286 -0.01106 0.10091 0.10735 0.51575 0.25698 0.51395 0.29253 0.51510 0.29014 0.51521 0.30093 0.51443 0.24580 0.51478 0.28161 0.51132 0.27073 0.51363 0.23861 0.51290 0.28177 0.51586 0.27736 0.51706 0.27286 0.51140 0.27400 0.51309 0.28949 0.50529 0.24054 0.50786 0.23757 0.51092 0.27093 0.51307 0.28726 0.51489 0.26527 0.50786 0.23140 0.49155 0.20859 0.51536 0.24871 0.51791 0.24183 0.47329 0.15174 0.50726 0.20594 0.50547 0.20069 0.50547 0.20366 0.51672 0.24485 0.50917 0.21967 0.50908 0.22009 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 Cl S O O 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 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 -0.023636 0.991210 -0.415160 -0.238328 -0.523645 -0.540545 -0.525155 -0.003879 -0.005777 -0.438262 -0.434495 -0.429146 -0.375005 -0.418545 -0.395446 -0.516230 -0.547624 -0.377924 0.470492 0.189816 -0.337566 -0.512733 -0.070328 -0.198564 -0.350981 -0.236529 -0.213523 -0.181347 -0.192030 -0.101888 0.227275 0.193519 0.194761 0.183857 0.239772 0.203605 0.217944 0.247762 0.205336 0.206784 0.210074 0.214600 0.197426 0.254166 0.254574 0.218150 0.199666 0.219833 0.260738 0.299858 0.235925 0.240258 0.374971 0.286796 0.293832 0.290865 0.238437 0.271161 0.270826 0.00000 9.86397772e-01 -2.10388815e+00 -2.12519995e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5072 -5.3475 -5.4017 8.0038 -171.1992 -217.7591 -191.7531 -0.3886 -0.4253 -11.9364 22.3713 -24.1886 1.8173 -0.3886 -0.4253 -11.9364 -298.5262 -68.8185 38.4292 7.8074 -32.5130 5.8026 -84.7589 -23.4256 -12.7531 4.4830 -24812.3793 -6392.6115 -1311.2645 354.3553 67.9847 -65.2428 -343.2195 181.3678 -301.3798 -5150.7424 -4059.4718 -1195.2005 -492.0584 260.1762 145.8729 0 -2122.2885569 6.309E-9 1.108E-5 16.6324786,-17.9836222,1.3511435,-0.2888898,-0.3162106,-8.8744142 C01 [X(C22H29Cl1N2O4S1)] 0.9863978 -2.1038882 -2.1251999 @ -0.000020260 0.000009613 0.000002480 -0.000059798 -0.000002456 0.000010497 0.000004085 -0.000008664 -0.000003309 -0.000001478 -0.000018342 -0.000003015 0.000012535 0.000008640 -0.000042484 -0.000000613 -0.000019603 0.000018986 0.000013983 -0.000016389 0.000005232 -0.000025921 -0.000005655 -0.000009680 -0.000003165 0.000004661 0.000001071 -0.000000015 0.000001592 -0.000008841 -0.000001098 0.000005164 0.000000127 0.000005368 0.000000395 0.000000042 0.000006248 -0.000002681 0.000005835 -0.000003123 -0.000016752 -0.000002543 -0.000008077 -0.000017550 0.000001945 0.000002105 -0.000000814 -0.000007807 -0.000013835 0.000017908 0.000002947 -0.000001520 0.000049016 0.000003216 0.000007343 -0.000005443 -0.000013852 0.000004553 0.000024892 0.000010864 -0.000013698 -0.000008857 -0.000005420 0.000006644 0.000014846 0.000018769 0.000039241 0.000006571 -0.000010513 -0.000003710 0.000009534 0.000024818 0.000030587 -0.000017052 -0.000000760 -0.000021494 0.000004484 0.000003663 -0.000018164 0.000000900 0.000008678 0.000004556 0.000002737 0.000000416 0.000009668 0.000004906 -0.000006537 0.000027320 -0.000007075 -0.000003776 0.000005862 -0.000000138 -0.000003689 0.000006347 0.000004688 -0.000002279 -0.000001177 0.000000279 0.000005433 0.000008104 -0.000005426 -0.000004448 0.000000968 -0.000003837 0.000002147 0.000001753 -0.000006416 0.000006724 -0.000005233 0.000002286 0.000000675 -0.000004149 -0.000002287 -0.000007103 0.000003366 0.000002343 0.000001024 0.000001267 0.000000878 -0.000000490 -0.000003240 0.000003728 0.000001838 0.000000631 0.000000737 -0.000002660 0.000003945 0.000006399 0.000007389 0.000002752 -0.000005897 -0.000003574 0.000001055 -0.000010093 -0.000002154 -0.000003148 -0.000008572 0.000007267 0.000011099 -0.000002135 -0.000000731 -0.000006011 0.000003199 -0.000005864 -0.000000413 -0.000008221 0.000002245 0.000004069 0.000001765 0.000004551 0.000000512 0.000003617 0.000000005 -0.000002239 -0.000006129 0.000000764 -0.000002831 -0.000006007 0.000004750 -0.000002288 0.000004487 -0.000001634 0.000004295 -0.000002578 0.000000766 0.000001834 0.000004594 -0.000006712 -0.000004870 0.000003673 -0.000002753 -0.000000510 0.000001074 0.000001315 -0.000000015 0.000005458 -0.000003855 423.7643999999997 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000131717 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H29ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.7643999999997 0 1 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20926.inp" -scrdir="/scratch/" chk=000131717-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 000131717 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 35 32 16 16 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 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 31.9720718 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000390 0.000076 0.080700 0.022515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.853859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3109.5317312398 374 860 374 120 120 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 59 59 59 1.00e+00 60 F C22H29ClN2O4S 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 0 423.7643999999997 AuxInfo=1/0/N:13,15,14,24,10,11,17,21,12,28,29,26,27,16,25,18,22,9,19,30,23,20,1,8,7,3,4,5,6,2/E:(10,11)(12,13)(28,29)/CRV:4.3,8.3,10.3,11.3,12.3,13.3,15.3,17.3,19.3,20.3,21.3,22.3,24.2,27.1,28.1,29.1/rA:59ClSOO1O1O1NN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s9;s9;s10;s11;s13;s12;s14;s7s15;s17;s3s4s16;s19;s8s19;s2;s21;s8s24;s23;s23;s26;s27;s1s28s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s21;s22;s3;s24;s26;s27;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007839 0.0482064 0.0414683 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= 151141 LenC2= 22621 LenP2D= 65772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 8.40D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 339 339 339 339 339 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -2121.37391949003 -2120.96124268421 0.412676805820 -2121.56474615609 -0.603503471873 -2119.86454582644 1.700200329644 -2122.08436439212 -2.219818565675 -2121.95693736958 0.127427022541 -2122.12406116585 -0.167123796278 -2122.28453992577 -0.160478759914 -2122.28718362930 -0.002643703529 -2122.28828126315 -0.001097633853 -2122.28839571908 -0.000114455934 -2122.28841124619 -0.000015527105 -2122.28846906313 -0.000057816941 -2122.28847191374 -0.000002850610 -2122.28846103157 0.000010882170 -2122.28848131351 -0.000020281941 -2122.28848237188 -0.000001058368 -2122.28848243850 -0.000000066619 -2122.28848244175 -0.000000003249 -2122.28848244193 -0.000000000185 -2122.28848244198 -0.000000000048 -2122.28848244 21 2.113680661899e+03 -1.120324431882e+04 3.857743443237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443404 IEndB= 443404 NGot= 939524096 MDV= 939237583 LenX= 939237583 LenY= 939097266 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523128 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= 620000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 5.98D+02 8.21D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 2.22D+02 3.27D+00. 177 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 8.63D-01 1.33D-01. 177 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 1.00D-03 3.51D-03. 109 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 2.02D-07 3.04D-05. 11 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 4.94D-11 6.99D-07. 3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 1.15D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 831 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.190 -16.640 264.842 -4.155 1.365 230.622 630.664 -53.123 493.267 -15.529 -20.988 498.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12891.400S 2017-07-16T06:44:33.000+02:00 -100.73089 -88.32119 -18.81185 -18.78081 -18.78053 -18.76983 -14.04772 -13.98145 -10.04023 -10.00457 -9.98129 -9.96216 -9.96188 -9.95899 -9.95886 -9.95202 -9.91915 -9.91716 -9.91602 -9.91242 -9.91027 -9.90397 -9.89964 -9.89863 -9.89824 -9.89480 -9.89380 -9.89053 -9.89007 -9.88610 -9.20987 -7.91182 -7.03577 -7.02192 -7.02136 -5.93163 -5.92996 -5.92917 -1.01796 -0.99456 -0.93788 -0.89939 -0.85022 -0.84749 -0.84509 -0.80078 -0.75232 -0.73394 -0.73146 -0.72781 -0.71671 -0.70181 -0.68845 -0.66834 -0.64914 -0.62720 -0.61015 -0.60466 -0.58617 -0.56941 -0.56207 -0.55141 -0.54578 -0.52592 -0.51983 -0.51868 -0.48442 -0.47801 -0.46733 -0.45686 -0.45249 -0.45074 -0.44964 -0.43701 -0.43175 -0.42851 -0.42508 -0.42203 -0.41494 -0.41288 -0.40477 -0.40259 -0.39025 -0.38600 -0.38412 -0.37669 -0.37552 -0.37002 -0.36124 -0.35976 -0.34872 -0.34692 -0.34473 -0.33881 -0.33473 -0.33052 -0.32766 -0.32417 -0.31824 -0.31211 -0.30317 -0.30190 -0.29544 -0.29141 -0.28788 -0.27974 -0.27820 -0.27417 -0.27034 -0.26721 -0.26517 -0.26456 -0.25699 -0.25602 -0.25301 -0.23789 -0.23529 -0.23251 -0.21561 -0.18329 -0.10155 -0.09561 -0.08841 -0.05367 -0.04578 -0.04047 -0.03396 -0.03043 -0.01825 -0.00267 0.03676 0.04324 0.05663 0.06789 0.07404 0.08149 0.08318 0.08521 0.09493 0.09746 0.10014 0.11210 0.11805 0.11842 0.12019 0.12394 0.12887 0.13127 0.13435 0.13950 0.14382 0.14733 0.15200 0.15467 0.15581 0.15900 0.16095 0.16318 0.16602 0.17080 0.17293 0.17656 0.18114 0.18283 0.18679 0.19005 0.19727 0.19894 0.20011 0.20252 0.20737 0.21495 0.22035 0.22285 0.23011 0.23617 0.24214 0.24498 0.24783 0.26016 0.26411 0.26822 0.27044 0.27080 0.28312 0.28585 0.29400 0.29576 0.29796 0.30006 0.30278 0.30816 0.31324 0.31523 0.32193 0.32764 0.33231 0.33805 0.33955 0.34210 0.34723 0.35459 0.35691 0.35872 0.36083 0.36253 0.36638 0.37166 0.37254 0.37621 0.38132 0.38377 0.38918 0.39314 0.40053 0.40102 0.40442 0.40563 0.41264 0.42134 0.42581 0.42784 0.43643 0.44703 0.45215 0.45706 0.45879 0.46580 0.47028 0.47952 0.48248 0.49199 0.49494 0.50379 0.50979 0.51467 0.52173 0.53498 0.53598 0.54244 0.54727 0.56479 0.56774 0.57278 0.57438 0.58316 0.58979 0.59381 0.60149 0.61073 0.61106 0.62296 0.62967 0.64448 0.65208 0.65513 0.66111 0.66565 0.67021 0.67408 0.67865 0.69400 0.69538 0.70982 0.71865 0.72719 0.73747 0.74575 0.75912 0.77309 0.78792 0.79697 0.81090 0.81257 0.82530 0.83658 0.84073 0.84950 0.86178 0.86884 0.88041 0.88760 0.90374 0.90694 0.92117 0.93174 0.93431 0.94846 0.95346 0.96114 0.96559 0.97032 0.98261 0.99277 0.99794 1.00808 1.01820 1.02605 1.03293 1.03745 1.05185 1.06148 1.07077 1.07854 1.09053 1.10965 1.12801 1.13210 1.13854 1.14892 1.16222 1.16572 1.18502 1.18952 1.21292 1.21948 1.22702 1.25445 1.27516 1.28928 1.29894 1.32468 1.35165 1.35822 1.36570 1.38613 1.39755 1.41186 1.42370 1.44559 1.47033 1.51399 1.52714 1.58780 1.58998 1.70753 5.04508 5.09117 5.12704 5.84764 5.87978 5.88211 7.36283 8.77666 22.22143 22.35512 22.37860 22.46756 22.48593 22.51501 22.52372 22.54107 22.58186 22.58983 22.60021 22.61187 22.63275 22.64744 22.65872 22.66948 22.68372 22.68784 22.69641 22.70990 22.72747 22.74873 31.41963 31.53195 41.42280 41.43752 41.45367 41.53173 191.60720 217.67617 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 Cl S O O 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 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 -0.023615 0.991839 -0.415182 -0.238392 -0.523860 -0.540713 -0.525399 -0.003951 -0.005809 -0.438575 -0.434604 -0.429129 -0.374668 -0.418670 -0.395484 -0.516285 -0.547531 -0.377732 0.470399 0.189974 -0.337591 -0.512676 -0.070537 -0.198417 -0.350974 -0.236405 -0.213537 -0.181374 -0.191963 -0.101911 0.227291 0.193548 0.194859 0.183907 0.239800 0.203634 0.217976 0.247690 0.205274 0.206807 0.210120 0.214594 0.197422 0.254166 0.254569 0.218139 0.199682 0.219808 0.260679 0.299871 0.235958 0.240286 0.374964 0.286668 0.293808 0.290841 0.238450 0.271160 0.270800 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 Cl S O O 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 -0.023615 0.991839 -0.040218 -0.238392 -0.523860 -0.540713 -0.225528 -0.003951 0.221482 -0.050169 -0.010897 -0.007519 0.078296 -0.001743 0.016532 -0.007550 -0.129710 0.102755 0.470399 0.189974 -0.101632 -0.272390 -0.070537 0.088251 -0.112524 0.057403 0.077305 0.089786 0.078837 -0.101911 0.00000 1.00088405e+00 -2.28619944e+00 -1.91970894e+00 4.05189924e+02 -1.66395907e+01 2.64841507e+02 -4.15461608e+00 1.36502565e+00 2.30621913e+02 -8.8579 -2.1080 -0.0017 -0.0012 -0.0007 1.7623 7.0227 10.1753 11.5996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7313 8.9853 11.2909 17.4098 25.1007 29.3757 32.1026 40.0702 48.1361 49.4870 56.0271 74.9532 92.0211 99.2973 116.7149 121.0912 134.6985 153.2215 171.9137 181.2252 195.5137 205.6370 212.6493 228.0756 243.6264 253.6617 261.9639 278.2934 292.6512 302.8540 316.2031 324.1171 367.2309 368.4569 390.2595 395.1527 407.1388 409.2968 426.9040 446.0235 470.2586 479.8997 488.8071 502.0428 502.7804 518.9987 551.9648 577.1535 592.9059 611.3047 618.7823 644.7841 695.5056 699.8243 719.2163 722.8434 734.8559 744.3401 769.6907 772.7393 805.3126 812.6002 819.2701 830.9848 832.3351 833.1200 856.5304 881.7219 921.1978 928.4077 930.5703 942.6222 946.5920 958.5573 962.5229 972.2089 976.7528 983.2019 991.7867 1008.5480 1016.6137 1021.8270 1030.3683 1037.8700 1043.4971 1047.6518 1051.8729 1066.3135 1077.7671 1081.2288 1091.1529 1104.1972 1111.4434 1124.5322 1131.6570 1150.3672 1174.5365 1178.9167 1183.1172 1199.9581 1201.5162 1214.3750 1222.6058 1231.4137 1255.2415 1258.7095 1272.7478 1281.4581 1287.2457 1289.4510 1306.9201 1308.6191 1313.2119 1322.2796 1329.5815 1340.1350 1345.4898 1351.4238 1355.4228 1360.7898 1367.8567 1369.9066 1372.7075 1377.4072 1380.1966 1413.1742 1438.3543 1448.4667 1456.8004 1458.3884 1459.3465 1465.4494 1470.5572 1470.8503 1478.6197 1483.4062 1491.7901 1557.9945 1566.3006 1584.8325 1592.0959 1665.8792 2935.1540 2949.8896 2961.8616 2962.7674 2963.6940 2976.0981 2977.7426 2978.8344 2985.0715 2996.2549 3002.3869 3012.2957 3014.3167 3023.1564 3039.3874 3043.3396 3051.7173 3056.9088 3059.5823 3104.4898 3126.1223 3131.9036 3155.3150 3156.2342 3160.4667 3177.5502 3180.0289 3428.2030 3509.2245 6.9107 8.4838 9.6835 5.1774 5.6160 6.3389 6.8360 4.4086 6.9924 5.1248 4.9240 5.6176 4.6501 4.1259 3.4046 5.2907 3.9369 3.5479 2.8057 3.3549 2.9667 2.7231 7.3781 3.0976 3.5644 5.1577 3.1516 4.1221 4.8884 2.4118 3.9070 2.2616 4.0668 3.8482 4.4852 5.4259 3.5803 2.9232 5.1898 2.6113 3.6163 2.6896 6.5351 2.0326 3.9680 3.2777 2.8143 2.7100 3.5704 7.1174 6.6451 1.3662 4.7995 4.0952 2.2753 1.9501 1.3629 1.3736 2.6664 3.0877 2.4530 3.9838 1.9013 1.4993 1.3087 1.4431 1.9654 1.9294 1.5718 1.9501 1.6462 3.0268 2.3897 1.3244 2.1913 1.3842 2.5539 6.8611 2.3420 3.0599 1.3725 2.0778 3.1057 2.6324 2.7399 2.4272 2.3966 3.0608 2.4282 2.4637 1.6033 1.3515 2.2706 1.9239 1.9487 1.4487 1.1303 1.2641 1.2828 1.3974 1.2711 1.2982 1.4613 1.6279 1.6106 1.3530 1.2498 1.2331 1.1631 1.1250 1.2555 3.2295 1.5401 1.4050 1.2454 1.4117 1.3559 1.2507 1.3931 1.5304 1.5671 1.4256 1.4439 2.9641 10.2611 2.0424 1.0898 2.1177 1.1956 1.1426 1.4803 1.1843 1.0838 1.0797 1.0776 1.0882 1.0906 5.1767 6.1150 5.9142 8.1553 8.0341 1.0659 1.0607 1.0634 1.0650 1.0683 1.0687 1.0639 1.0628 1.0640 1.0653 1.0949 1.0976 1.0978 1.0960 1.1007 1.1008 1.0959 1.0994 1.0948 1.0908 1.0889 1.0912 1.0899 1.0898 1.0999 1.0962 1.0973 1.0762 1.0639 0.0002 0.0004 0.0007 0.0009 0.0021 0.0032 0.0042 0.0042 0.0095 0.0074 0.0091 0.0186 0.0232 0.0240 0.0273 0.0457 0.0421 0.0491 0.0489 0.0649 0.0668 0.0678 0.1966 0.0949 0.1246 0.1955 0.1274 0.1881 0.2467 0.1303 0.2302 0.1400 0.3231 0.3078 0.4025 0.4992 0.3497 0.2885 0.5573 0.3061 0.4712 0.3650 0.9200 0.3018 0.5910 0.5202 0.5052 0.5319 0.7395 1.5671 1.4991 0.3347 1.3679 1.1817 0.6934 0.6003 0.4336 0.4484 0.9307 1.0863 0.9373 1.5499 0.7519 0.6100 0.5342 0.5901 0.8496 0.8838 0.7859 0.9903 0.8399 1.5845 1.2616 0.7170 1.1961 0.7708 1.4355 3.9077 1.3573 1.8338 0.8358 1.2783 1.9426 1.6706 1.7578 1.5696 1.5623 2.0505 1.6618 1.6969 1.1247 0.9709 1.6526 1.4334 1.4703 1.1295 0.9187 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