Gaussian 09 GINC-KIMIK2025 CBGUSER 000208495 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15006.inp" -scrdir="/scratch/" chk=000208495.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208495 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 26 13 17 18 19 17 6 7 10 8 9 11 8 27 28 9 29 30 31 32 33 34 12 35 36 13 37 38 14 39 40 41 42 43 44 45 16 20 21 46 18 22 19 23 47 48 49 50 51 52 53 54 25 55 24 56 25 26 57 58 59 60 1.4634 1.3689 1.3968 1.4338 1.2069 1.5009 1.5 1.5009 1.5006 1.5 1.4962 1.5417 1.111 1.1117 1.542 1.112 1.1113 1.1106 1.1127 1.1121 1.1106 1.5393 1.1104 1.1121 1.5342 1.1128 1.1116 1.5255 1.1073 1.1093 1.1021 1.105 1.0963 1.0961 1.0957 1.514 1.5345 1.5344 1.1241 1.4143 1.3972 1.5257 1.3928 1.1058 1.1132 1.0958 1.0949 1.0948 1.0948 1.0963 1.0947 1.3996 1.0907 1.4058 1.0899 1.4009 1.4937 1.0866 1.1005 1.0996 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 13 18 6 6 7 8 8 9 4 4 4 8 8 27 4 4 4 9 9 29 5 5 5 6 6 31 5 5 5 7 7 33 4 4 4 12 12 35 5 5 5 13 13 37 10 10 10 14 14 39 1 1 1 11 11 41 12 12 12 43 43 44 16 16 16 20 20 21 15 15 18 1 1 3 2 2 16 2 2 2 17 17 47 15 15 15 49 49 50 15 15 15 52 52 53 16 16 25 18 18 24 23 23 25 22 22 24 24 24 24 58 58 59 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 19 7 10 10 9 11 11 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 43 44 45 44 45 45 20 21 46 21 46 46 18 22 22 3 19 19 16 23 23 17 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 25 55 55 24 56 56 25 26 26 24 57 57 58 59 60 59 60 60 118.3224 118.9187 109.3781 110.6656 111.2141 109.6805 111.0099 111.3749 109.3137 108.2833 112.9111 109.0378 109.6823 107.5259 109.4774 112.8355 108.2577 109.6355 109.209 107.3427 109.3232 108.4418 112.7215 109.4807 109.5413 107.2699 109.1512 112.7748 108.378 109.5864 109.2426 107.6412 109.1278 113.1899 108.5672 110.3459 109.0307 106.4672 106.3105 114.06 111.3326 110.0564 109.2067 105.8505 111.259 110.2266 109.2683 110.0829 110.3327 105.5135 108.5737 109.215 101.6098 112.9942 112.8932 110.8734 110.9937 111.719 111.8345 107.2031 107.3442 107.504 110.7847 110.3986 108.525 111.3088 107.8231 107.8786 121.0284 122.0251 116.9452 122.9515 108.1811 128.8112 112.872 124.2994 122.8132 110.6001 111.9712 101.6133 110.5783 111.3281 110.4663 111.0148 111.062 112.0196 107.7345 107.39 107.4128 111.9591 110.9084 111.16 107.3329 107.5563 107.7207 121.4685 119.2336 119.2976 118.7889 121.4733 119.6883 119.6498 119.4342 120.916 120.3316 119.5142 120.1533 111.2776 111.0488 112.8748 106.9894 107.0996 107.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 19 19 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 20 20 21 21 46 46 16 16 16 21 21 21 46 46 46 16 16 16 20 20 20 46 46 46 15 15 22 22 15 15 18 18 1 1 1 3 3 3 2 2 16 16 16 16 55 55 18 18 56 56 23 23 26 26 23 23 23 25 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 13 13 13 17 17 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 11 41 42 3 19 16 23 17 47 48 8 27 28 8 27 28 9 29 30 9 29 30 12 35 36 12 35 36 6 31 32 6 31 32 7 33 34 7 33 34 13 37 38 13 37 38 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 14 39 40 14 39 40 14 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 18 22 18 22 18 22 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 23 2 23 25 55 25 55 2 47 48 2 47 48 24 56 24 56 24 57 24 57 25 26 25 26 22 57 22 57 58 59 60 58 59 60 78.7764 -44.8331 -162.0146 2.8347 -179.6717 161.5896 -19.8077 85.5004 -38.317 -156.2106 60.307 178.9802 -62.0761 -176.8303 -58.1572 60.7865 -60.4278 61.9618 -179.3855 177.0365 -60.5739 58.0789 160.8831 -75.8233 42.1599 -77.3273 45.9663 163.9495 60.1721 179.4771 -61.9084 -176.3226 -57.0177 61.5969 -60.0869 61.9645 -178.9686 176.6225 -61.3262 57.7407 93.7844 -27.6804 -147.3822 -143.6867 94.8485 -24.8533 -60.0842 -178.7448 63.8875 -178.2868 63.0526 -54.3151 64.2125 -54.4481 -171.8158 60.1512 -63.8027 178.493 -64.1292 171.9169 54.2126 178.5187 54.5648 -63.1395 -175.353 62.2339 -53.2819 59.6778 -62.7353 -178.2511 -56.9194 -179.3325 65.1517 172.2038 -66.48 60.3431 -63.8065 57.5097 -175.6672 51.9841 173.3003 -59.8766 -179.7196 60.6864 -59.8694 -57.2237 -176.8177 62.6266 58.8282 -60.7658 178.6784 -121.59 58.8446 114.6413 -64.9241 -3.3959 177.0386 54.7069 174.5492 -65.3412 177.9519 -62.2058 57.9038 -63.9131 55.9292 176.0388 63.8171 -56.0445 -175.8636 -59.6482 -179.5098 60.6711 -177.7498 62.3886 -57.4305 -0.8342 -179.4607 178.7526 0.126 179.9216 -0.2559 0.3393 -179.8381 103.1322 -132.2528 -9.0546 -79.567 45.0479 168.2462 -178.7672 -1.3369 -0.2991 177.1313 -0.6274 179.6972 179.5501 -0.1252 0.011 179.9957 -177.4663 2.5184 0.4412 -179.8856 -179.5433 0.1299 -52.1198 66.949 -172.5692 127.8647 -113.0665 7.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 18440 LenP2D= 54604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.76D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 84 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00132 0.00188 0.00195 0.00293 0.00330 0.00361 0.00418 0.00463 0.00497 0.00545 0.00708 0.00723 0.00750 0.01144 0.01298 0.01495 0.01569 0.01890 0.01965 0.02057 0.02079 0.02089 0.02115 0.02146 0.02361 0.02536 0.02674 0.03112 0.03607 0.03834 0.04076 0.04145 0.04198 0.04497 0.04669 0.04814 0.04841 0.04870 0.05242 0.05308 0.05335 0.05379 0.05461 0.05526 0.05534 0.05543 0.05559 0.05597 0.05606 0.05662 0.05911 0.06063 0.06253 0.06621 0.07179 0.07226 0.07399 0.07629 0.08177 0.08702 0.08752 0.08852 0.08941 0.08977 0.09042 0.09493 0.09693 0.11562 0.11960 0.12050 0.12140 0.12651 0.12911 0.13505 0.14461 0.14692 0.15298 0.15586 0.15838 0.15887 0.15961 0.15977 0.15990 0.15991 0.16011 0.16015 0.16023 0.16036 0.16065 0.16143 0.16180 0.16231 0.16887 0.17091 0.18514 0.18928 0.19560 0.20375 0.21102 0.21171 0.22221 0.22553 0.23282 0.23685 0.24652 0.24793 0.25023 0.25672 0.25892 0.27091 0.27549 0.28223 0.28641 0.28913 0.28973 0.29358 0.29489 0.29808 0.30256 0.30673 0.31124 0.31221 0.31708 0.31968 0.32206 0.32252 0.32308 0.32331 0.32375 0.32401 0.32419 0.32466 0.32501 0.32517 0.32556 0.32574 0.32606 0.32627 0.32681 0.32744 0.33048 0.33174 0.33190 0.33490 0.33635 0.33703 0.33753 0.33977 0.34049 0.34094 0.34116 0.34140 0.34177 0.34201 0.34265 0.34294 0.34357 0.34614 0.35087 0.35434 0.35829 0.35869 0.37911 0.41310 0.42727 0.43226 0.45263 0.45815 0.47149 0.50809 0.53417 0.59872 0.71958 RFO step: Lambda=-1.38245870D-08. 1 2 3 0.00322983 0.00000610 0.00000000 0.00000298 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 2.82881 2.61491 2.68091 2.74769 2.36875 2.80651 2.80462 2.80559 2.80652 2.80400 2.79352 2.90289 2.09036 2.11689 2.90605 2.11815 2.08654 2.08814 2.11402 2.11371 2.08966 2.91620 2.12204 2.09431 2.91128 2.10914 2.08762 2.91840 2.09254 2.09114 2.08504 2.07772 2.08816 2.09081 2.09136 2.89251 2.91942 2.94230 2.09289 2.69610 2.66770 2.90399 2.66713 2.09004 2.08633 2.08915 2.08899 2.09107 2.09119 2.08541 2.09089 2.67582 2.06915 2.68397 2.07067 2.66954 2.87190 2.07157 2.09012 2.09188 2.08529 2.03589 2.06005 1.91912 1.95263 1.97684 1.92607 1.97492 1.99018 1.92864 1.89509 1.94843 1.90782 1.89715 1.88593 1.93109 1.94150 1.90709 1.89860 1.89866 1.88588 1.92472 1.90997 1.93703 1.91108 1.89944 1.88094 1.92510 1.94836 1.89797 1.89494 1.90826 1.88858 1.98414 1.94712 1.87175 1.90505 1.89002 1.86056 1.90873 1.96611 1.90809 1.91113 1.89975 1.86873 1.95018 1.92686 1.89095 1.90280 1.92649 1.86471 1.91473 1.89977 1.82662 1.94787 1.94081 1.92980 1.94098 1.93931 1.94046 1.88059 1.88050 1.87924 1.98536 1.91821 1.87079 1.93055 1.88799 1.86587 2.09245 2.15454 2.03555 2.17697 1.95036 2.15457 2.00059 2.15342 2.12908 2.00515 1.96145 1.82485 1.87977 1.89236 1.89649 1.95066 1.91694 1.94906 1.88631 1.88812 1.86986 1.92661 1.93443 1.92745 1.89450 1.88703 1.89263 2.13051 2.07682 2.07586 2.10088 2.11512 2.06717 2.06492 2.09767 2.12053 2.10539 2.09045 2.08734 1.94737 1.94233 1.94172 1.86803 1.88315 1.87778 1.57075 -0.56520 -2.62872 0.09275 -3.10191 -3.04070 0.11501 1.18355 -0.97389 -3.02770 1.01105 3.10332 -1.10256 -3.05954 -0.96726 1.11003 -1.00815 1.10430 -3.09820 3.07610 -1.09464 0.98605 2.89944 -1.22037 0.81086 -1.20279 0.96059 2.99182 1.00844 3.11170 -1.09782 -3.02106 -0.91780 1.15587 -1.00433 1.10401 -3.09680 3.03343 -1.14142 0.94096 1.48261 -0.64681 -2.72215 -2.58016 1.57361 -0.50173 -1.01385 -3.11645 1.11478 -3.09845 1.08213 -0.96982 1.12995 -0.97265 -3.02461 1.00778 -1.13221 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0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00005 -0.00001 0.00003 0.00005 -0.00002 0.00013 -0.00002 -0.00008 -0.00006 -0.00028 0.00003 0.00002 0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00008 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00004 -0.00004 -0.00002 0.00014 0.00008 -0.00017 -0.00004 0.00005 -0.00007 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00006 -0.00022 -0.00001 0.00004 0.00002 0.00019 -0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00007 -0.00001 -0.00002 -0.00005 0.00008 0.00004 -0.00006 0.00001 -0.00007 -0.00001 -0.00001 -0.00005 0.00008 0.00009 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00011 -0.00002 -0.00002 -0.00008 0.00010 0.00099 0.00111 0.00113 0.00022 0.00037 0.00044 0.00045 -0.00083 -0.00070 -0.00078 -0.00007 -0.00009 -0.00008 -0.00003 -0.00005 -0.00003 -0.00004 -0.00005 -0.00006 -0.00017 -0.00018 -0.00019 -0.00094 -0.00091 -0.00091 -0.00089 -0.00086 -0.00085 -0.00003 -0.00001 0.00000 -0.00052 -0.00051 -0.00050 -0.00005 0.00004 0.00001 0.00033 0.00042 0.00039 -0.00087 -0.00098 -0.00082 -0.00127 -0.00138 -0.00123 0.00005 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00010 0.00006 0.00007 0.00013 0.00009 0.00007 0.00012 0.00009 0.00006 0.00017 0.00013 0.00011 -0.00105 -0.00108 -0.00100 -0.00108 -0.00111 -0.00103 -0.00105 -0.00108 -0.00100 0.00140 0.00125 0.00137 0.00157 0.00142 0.00154 0.00149 0.00134 0.00146 -0.00093 -0.00089 -0.00092 -0.00091 -0.00087 -0.00090 -0.00098 -0.00094 -0.00096 0.00040 0.00046 0.00044 0.00050 0.00039 0.00045 0.00021 0.00020 0.00022 0.00019 0.00017 0.00019 0.00020 0.00018 0.00020 -0.00015 -0.00019 -0.00017 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 0.00003 0.00002 -0.00003 -0.00004 -0.00008 -0.00010 -0.00002 -0.00004 0.00139 0.00128 0.00140 0.00153 0.00143 0.00154 0.00013 0.00004 0.00014 0.00006 -0.00002 -0.00004 0.00001 -0.00001 -0.00017 -0.00058 -0.00009 -0.00050 0.00012 0.00014 0.00052 0.00054 -0.00594 -0.00596 -0.00577 -0.00635 -0.00637 -0.00618 2.82882 2.61493 2.68095 2.74772 2.36875 2.80650 2.80461 2.80559 2.80659 2.80408 2.79356 2.90292 2.09036 2.11688 2.90602 2.11816 2.08655 2.08814 2.11400 2.11371 2.08967 2.91621 2.12203 2.09431 2.91128 2.10921 2.08761 2.91839 2.09253 2.09114 2.08501 2.07772 2.08815 2.09081 2.09135 2.89254 2.91944 2.94230 2.09286 2.69610 2.66770 2.90402 2.66712 2.09004 2.08631 2.08915 2.08898 2.09106 2.09119 2.08541 2.09088 2.67583 2.06915 2.68398 2.07067 2.66953 2.87190 2.07157 2.09016 2.09183 2.08528 2.03592 2.06010 1.91909 1.95276 1.97682 1.92600 1.97486 1.98990 1.92867 1.89511 1.94847 1.90778 1.89712 1.88591 1.93111 1.94150 1.90712 1.89858 1.89865 1.88586 1.92476 1.91000 1.93700 1.91105 1.89942 1.88095 1.92508 1.94835 1.89795 1.89502 1.90823 1.88858 1.98411 1.94714 1.87179 1.90508 1.88999 1.86053 1.90888 1.96619 1.90792 1.91109 1.89980 1.86866 1.95023 1.92684 1.89095 1.90281 1.92650 1.86465 1.91451 1.89976 1.82667 1.94789 1.94100 1.92977 1.94096 1.93933 1.94049 1.88056 1.88051 1.87924 1.98532 1.91822 1.87083 1.93055 1.88798 1.86588 2.09252 2.15448 2.03554 2.17695 1.95030 2.15465 2.00063 2.15337 2.12910 2.00508 1.96144 1.82483 1.87973 1.89244 1.89658 1.95064 1.91695 1.94906 1.88631 1.88813 1.86987 1.92662 1.93444 1.92745 1.89452 1.88701 1.89261 2.13051 2.07683 2.07585 2.10088 2.11512 2.06718 2.06491 2.09765 2.12056 2.10540 2.09044 2.08735 1.94728 1.94244 1.94170 1.86801 1.88307 1.87788 1.57174 -0.56409 -2.62759 0.09297 -3.10154 -3.04026 0.11547 1.18273 -0.97459 -3.02849 1.01098 3.10323 -1.10264 -3.05957 -0.96731 1.11000 -1.00819 1.10425 -3.09826 3.07593 -1.09482 0.98586 2.89850 -1.22127 0.80995 -1.20368 0.95974 2.99096 1.00841 3.11168 -1.09783 -3.02158 -0.91831 1.15537 -1.00438 1.10404 -3.09679 3.03376 -1.14100 0.94135 1.48174 -0.64778 -2.72297 -2.58143 1.57223 -0.50296 -1.01379 -3.11644 1.11481 -3.09842 1.08213 -0.96982 1.13005 -0.97259 -3.02454 1.00791 -1.13212 3.09409 -1.12979 3.01337 0.95640 3.10306 0.96303 -1.09394 -3.03999 1.12242 -0.91388 1.05716 -1.06362 -3.09992 -0.96180 -3.08259 1.16430 -3.08056 -0.97363 1.19038 -0.91827 1.18866 -2.93052 1.11913 -3.05712 -0.89311 -3.12798 1.06038 -1.03245 -0.99337 -3.08819 1.10217 1.04971 -1.04511 -3.13794 -2.78252 0.39901 1.32532 -1.77634 -0.69640 2.48513 0.94248 3.03592 -1.17540 3.11119 -1.07855 0.99332 -1.13388 0.95956 3.03143 1.12880 -0.97084 -3.06863 -1.07782 3.10572 1.00793 -3.12955 1.05400 -1.04379 0.05867 -3.09683 -3.12019 0.00749 3.09469 -0.04713 -0.00817 3.13319 0.61144 2.81161 -1.42227 -2.58227 -0.38211 1.66720 3.12362 -0.01375 -0.00283 -3.14020 0.00424 -3.13896 -3.13713 0.00286 -0.00146 -3.13126 3.13602 0.00623 0.00080 -3.13919 3.13044 -0.00955 -0.90499 1.18027 -3.00890 2.24878 -1.94914 0.14487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.017294 0.003232 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.920818e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 26 13 17 18 19 17 6 7 10 8 9 11 8 27 28 9 29 30 31 32 33 34 12 35 36 13 37 38 14 39 40 41 42 43 44 45 16 20 21 46 18 22 19 23 47 48 49 50 51 52 53 54 25 55 24 56 25 26 57 58 59 60 1.4969 1.3837 1.4187 1.454 1.2535 1.4851 1.4841 1.4847 1.4851 1.4838 1.4783 1.5361 1.1062 1.1202 1.5378 1.1209 1.1042 1.105 1.1187 1.1185 1.1058 1.5432 1.1229 1.1083 1.5406 1.1161 1.1047 1.5443 1.1073 1.1066 1.1034 1.0995 1.105 1.1064 1.1067 1.5306 1.5449 1.557 1.1075 1.4267 1.4117 1.5367 1.4114 1.106 1.104 1.1055 1.1054 1.1065 1.1066 1.1035 1.1065 1.416 1.0949 1.4203 1.0958 1.4127 1.5197 1.0962 1.106 1.107 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 13 18 6 6 7 8 8 9 4 4 4 8 8 27 4 4 4 9 9 29 5 5 5 6 6 31 5 5 5 7 7 33 4 4 4 12 12 35 5 5 5 13 13 37 10 10 10 14 14 39 1 1 1 11 11 41 12 12 12 43 43 44 16 16 16 20 20 21 15 15 18 1 1 3 2 2 16 2 2 2 17 17 47 15 15 15 49 49 50 15 15 15 52 52 53 16 16 25 18 18 24 23 23 25 22 22 24 24 24 24 58 58 59 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 19 7 10 10 9 11 11 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 43 44 45 44 45 45 20 21 46 21 46 46 18 22 22 3 19 19 16 23 23 17 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 25 55 55 24 56 56 25 26 26 24 57 57 58 59 60 59 60 60 116.648 118.0321 109.9573 111.8777 113.2648 110.3558 113.1545 114.0288 110.5027 108.5809 111.6366 109.3101 108.6988 108.0559 110.6434 111.2395 109.2682 108.7817 108.7851 108.0532 110.2785 109.4334 110.9837 109.4967 108.83 107.7702 110.3 111.6326 108.7458 108.5721 109.3351 108.2078 113.6827 111.5619 107.2435 109.1512 108.2904 106.6021 109.3624 112.6496 109.3255 109.4996 108.8476 107.0706 111.737 110.4008 108.3434 109.0223 110.3798 106.8402 109.7058 108.8488 104.6579 111.6049 111.2002 110.5693 111.2098 111.1144 111.18 107.7497 107.7449 107.6725 113.753 109.9055 107.1886 110.6125 108.1739 106.9062 119.8884 123.4462 116.6286 124.7314 111.7473 123.4475 114.6255 123.382 121.9875 114.8868 112.3831 104.5561 107.7032 108.4245 108.661 111.7647 109.8324 111.6727 108.0776 108.1815 107.1348 110.3867 110.8348 110.4345 108.5466 108.1191 108.4396 122.0694 118.9928 118.9378 120.3717 121.1876 118.4402 118.3111 120.1875 121.4977 120.6301 119.7738 119.596 111.5763 111.2871 111.2521 107.0304 107.8965 107.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 19 19 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 20 20 21 21 46 46 16 16 16 21 21 21 46 46 46 16 16 16 20 20 20 46 46 46 15 15 22 22 15 15 18 18 1 1 1 3 3 3 2 2 16 16 16 16 55 55 18 18 56 56 23 23 26 26 23 23 23 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 13 13 13 17 17 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 11 41 42 3 19 16 23 17 47 48 8 27 28 8 27 28 9 29 30 9 29 30 12 35 36 12 35 36 6 31 32 6 31 32 7 33 34 7 33 34 13 37 38 13 37 38 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 14 39 40 14 39 40 14 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 18 22 18 22 18 22 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 23 2 23 25 55 25 55 2 47 48 2 47 48 24 56 24 56 24 57 24 57 25 26 25 26 22 57 22 57 58 59 60 58 59 89.9973 -32.3833 -150.6143 5.314 -177.7266 -174.2192 6.5897 67.8127 -55.7998 -173.4745 57.9288 177.8074 -63.1722 -175.2987 -55.4201 63.6003 -57.7628 63.2717 -177.5137 176.2474 -62.7182 56.4964 166.1257 -69.9219 46.4587 -68.9145 55.038 171.4185 57.7792 178.2871 -62.9006 -173.0939 -52.5859 66.2263 -57.5437 63.255 -177.4334 173.8027 -65.3986 53.9131 84.9474 -37.0592 -155.9676 -147.8321 90.1614 -28.7471 -58.0893 -178.5592 63.8724 -177.5283 62.0017 -55.5667 64.7411 -55.7289 -173.2973 57.7414 -64.8708 177.2747 -64.7393 172.6486 54.794 177.7821 55.17 -62.6846 -174.1182 64.3718 -52.3045 60.6326 -60.8774 -177.5536 -55.0474 -176.5574 66.7664 -176.5832 -55.8565 68.1253 -52.7031 68.0236 -167.9946 64.0363 -175.237 -51.2552 -179.1668 60.8067 -59.1023 -56.8635 -176.89 63.201 60.2 -59.8265 -179.7355 -159.4499 22.8348 75.9101 -101.8052 -39.9232 142.3615 53.9878 173.934 -67.3578 178.2474 -61.8064 56.9017 -64.9779 54.9683 173.6764 64.6838 -55.6145 -175.8099 -61.7493 177.9525 57.757 -179.3048 60.3969 -59.7985 3.3601 -177.4363 -178.7724 0.4312 177.3169 -2.6946 -0.4673 179.5213 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3478838 0.0595152 0.0586701 -10.03374 -9.96725 -9.95293 -9.94867 -9.92384 -9.91758 -9.91645 -9.91410 -9.91404 -9.91184 -9.90029 -9.89249 -9.89086 -9.88756 -9.88509 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-0.00141 -0.00145 -0.00035 0.00114 0.00018 -0.00199 -0.00003 -0.00010 -0.00028 0.01196 0.00006 0.00010 -0.00107 -0.00212 0.00363 -0.00657 0.00000 0.00000 -0.00046 0.00000 0.00093 -0.00003 -0.00017 0.00009 0.00000 0.00000 0.00022 0.00023 -0.00003 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00149 0.00054 0.00042 0.00075 0.00000 -0.00107 -0.00003 0.00326 0.00000 0.00017 0.00028 -0.00011 0.00224 -0.00041 0.00005 -0.00008 -0.00543 0.00156 0.00175 0.00015 -0.00207 -0.00412 -0.00595 -0.00693 -0.00613 0.01351 -0.00200 -0.00361 -0.00055 0.00140 0.00728 -0.01749 0.00082 0.00538 0.00729 -0.00272 0.01621 0.01859 0.00499 -0.00396 -0.01207 0.00070 -0.00095 -0.00666 0.00884 -0.00194 -0.00817 -0.00617 0.00025 0.00634 -0.00474 0.03483 -0.00900 0.02027 -0.03385 0.01300 0.02015 0.00134 -0.01988 -0.13212 0.07852 0.03125 0.02954 -0.00182 -0.02087 0.01342 0.00832 -0.11045 -0.01940 -0.03475 0.00743 -0.00215 0.00090 -0.00174 -0.00722 -0.00097 0.00920 -0.00363 -0.03574 -0.01288 -0.01545 -0.00043 -0.00032 0.00006 0.00168 0.00069 0.04267 -0.02582 -0.07148 -0.01847 0.10580 -0.04006 -0.02375 -0.04447 0.14494 -0.09171 0.21895 0.13814 -0.53942 -0.21980 -0.61627 -0.03604 -0.07056 -0.10830 0.00011 0.16782 -0.24287 0.34864 0.34273 0.00053 -0.08462 -0.00168 0.17446 0.03052 -0.19987 0.33922 1.12133 0.49479 0.06996 -0.23782 -0.02123 0.08857 0.00706 0.11242 -0.02691 0.12993 0.36174 -0.09267 0.20791 -0.26444 0.29241 0.09281 0.82765 -0.23260 0.04267 0.20038 0.15750 0.15120 -0.06396 -0.03272 0.24330 -0.04448 0.22409 0.54704 -0.00889 0.11789 -0.44453 0.10740 -0.18573 0.18713 -0.10800 0.07973 -0.38001 0.25002 -0.63592 0.80261 -0.00111 0.14574 0.84896 -0.38852 0.15327 0.32798 -0.25381 -0.19031 -0.09189 0.05044 0.11502 -0.02369 0.33415 -0.07360 -0.03450 -0.23754 -0.06967 -0.09778 0.35114 -0.24098 -0.05951 0.07999 -0.96178 0.20933 -0.02223 -0.32280 0.25237 0.13603 -0.06951 -0.00570 -0.16273 0.03940 0.77723 0.07471 -0.07020 0.29393 0.22155 0.28525 0.42396 0.01546 -0.09023 0.16003 -0.03641 -0.06846 -0.03224 0.14059 0.03112 -0.06999 -0.03632 0.07554 0.62281 -0.30418 0.02766 0.05356 0.05676 0.06169 -0.01515 0.01179 -0.17170 0.19115 -0.10462 -0.11366 0.07150 -0.24087 -0.14000 -0.19185 -0.06373 0.05123 0.12012 0.09640 0.17965 0.19565 -1.03539 -0.89837 -0.45992 0.13391 0.04804 0.00782 0.00334 -0.11207 0.05370 -0.06987 0.04015 0.10697 0.03936 0.01103 0.12659 0.28066 -0.04424 0.37665 -0.46195 0.06775 0.37281 -0.20919 -0.43796 -1.32405 0.32879 0.17017 1.29394 0.72212 -0.38838 -0.09631 0.12041 -0.14124 -0.10898 0.19797 0.16122 0.98326 0.91438 -0.20742 -0.37046 0.13431 0.01765 0.42718 0.25516 -0.14094 0.02895 0.24831 -0.16525 0.65717 -0.17706 0.02263 0.03294 0.09071 0.00623 0.01989 0.00734 0.00025 -0.06113 0.02301 0.10633 -0.03289 -0.00789 0.00312 0.00232 -0.00509 0.03247 0.01193 0.00273 -0.00714 -0.00207 0.04308 0.00167 0.00233 0.00527 -0.16093 -0.00068 -0.00135 0.03615 0.01315 -0.03870 0.01743 -0.00030 -0.00002 -0.00159 -0.00610 0.01409 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1.6996 -1.0878 0.5962 2.1042 -150.1498 -154.2834 -155.3187 -1.0461 1.9198 1.0982 3.1009 -1.0328 -2.0681 -1.0461 1.9198 1.0982 -20.9703 25.2033 41.6624 -55.1458 10.4953 7.9873 -40.6136 14.5602 22.5497 17.2450 -21425.0168 -2119.7571 -2222.1590 389.8132 424.4659 576.7497 -148.9834 392.4145 -128.8981 -3844.4641 -3847.0671 -743.9125 -19.1299 112.7178 161.8450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3194394 0.0740924 0.0714469 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= 302 303 305 305 306 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 19672 LenP2D= 58261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.68407883727 -1153.76908808265 -0.085009245381 -1154.07682399828 -0.307735915630 -1152.66974079525 1.407083203030 -1154.06389747790 -1.394156682651 -1154.22946023740 -0.165562759496 -1154.23022685986 -0.000766622456 -1154.23078596216 -0.000559102301 -1154.23093320725 -0.000147245091 -1154.23094506834 -0.000011861096 -1154.23102512488 -0.000080056537 -1154.23103225487 -0.000007129989 -1154.23103005394 0.000002200925 -1154.23103264373 -0.000002589786 -1154.23103273408 -0.000000090351 -1154.23103273725 -0.000000003171 -1154.23103273741 -0.000000000153 -1154.23103273745 -0.000000000047 -1154.23103274 18 1.149261431529e+03 -7.280983260184e+03 2.681519854577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. 6.68679907e-01 -4.27991625e-01 2.34561637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007640072 -0.003060820 0.019780134 -0.000051591 0.005712992 0.004782352 0.010040585 0.004682323 -0.071459074 0.004898094 -0.018094676 0.003425860 -0.005787808 0.018404266 -0.005703472 -0.004258194 0.009519311 -0.005002462 -0.002650694 0.012357081 -0.005475354 0.003367295 -0.010805969 0.004160810 0.004934577 -0.008455378 0.005100981 -0.010117836 0.012697592 -0.005584315 0.007249743 -0.005871468 0.002945693 -0.001345132 0.000747609 -0.000877851 0.001856827 -0.000158704 0.006910594 0.004741223 0.004678378 0.000848423 0.006008524 -0.007289933 0.009901443 0.001912456 -0.001427196 0.001123084 -0.014653283 -0.013631385 0.059214650 -0.002880882 0.008744297 0.007586676 -0.000329430 -0.008589797 0.012700102 -0.002686939 -0.001890849 0.002640626 0.004454571 0.002116218 0.001268583 -0.004796970 0.006698982 0.001957320 -0.000085947 -0.004206359 -0.003400701 -0.001761097 -0.000229384 -0.004266978 -0.002252865 0.003056519 -0.002537588 0.002103000 -0.004634057 -0.011275296 -0.000231242 0.001010824 0.002544323 0.000586068 -0.002027201 0.003597573 0.000126927 -0.004578027 -0.000488657 -0.002805257 -0.002762964 -0.001057477 0.001393064 0.001841417 0.001147314 0.000187355 0.003286480 0.001331366 -0.000302009 0.001055259 -0.003151024 0.000313943 -0.001096158 -0.002479846 0.000409114 -0.003267522 0.004388380 -0.001981851 0.001859020 0.001994027 0.002992290 -0.000902486 -0.001547448 0.004253885 -0.004194615 -0.000830944 0.001352553 -0.000998187 0.000507796 -0.000181050 -0.003525781 -0.000079681 0.002651112 0.000556230 -0.002125110 0.005745388 0.003601612 -0.005662957 0.003296174 0.005346682 0.000589253 0.000129029 -0.002325047 -0.006391473 0.003065459 -0.004780798 0.004419913 -0.006336396 0.007408933 -0.008188448 -0.000217136 -0.000383317 -0.001568430 0.004738045 -0.005804309 -0.010360635 -0.002647821 -0.005700365 -0.000350772 0.000378771 0.002400299 0.007187211 -0.003640554 0.005143197 -0.004304788 -0.004639225 0.004324228 -0.004338495 0.005564710 -0.000223024 -0.001922354 -0.000366391 0.002154629 0.007519829 -0.002369809 0.003101927 0.000943293 0.001661643 -0.001225900 -0.000779078 -0.002540953 0.002260444 -0.005457126 0.003489949 -0.001295572 -0.001187897 -0.001680940 -0.004742584 -0.001223046 -0.002663002 0.003413081 -0.001438830 0.071459074 0.008695063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.24961421568 -1154.24962739622 -0.000013180536 -1154.24987022224 -0.000242826025 -1154.24987414395 -0.000003921704 -1154.24985843915 0.000015704798 -1154.24987865288 -0.000020213732 -1154.24987946476 -0.000000811877 -1154.24987947390 -0.000000009143 -1154.24987947396 -0.000000000059 -1154.24987947406 -0.000000000098 -1154.24987947415 -0.000000000088 -1154.24987947 11 1.148406376925e+03 -7.413851062769e+03 2.748334541911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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105.847448 105.841902 105.840821 1.148406376925D+03 PT55066.600S 2017-11-10T05:55:05.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13235 0.85930 0.95052 0.87873 1.00466 1.23607 1.20084 0.16040 0.46437 0.34926 1.13227 0.85939 0.94052 0.90228 1.23451 1.04785 1.17214 0.40540 0.21999 0.35177 1.13244 0.85922 0.97299 0.83429 1.30044 1.02234 1.09298 0.41394 0.36816 0.20779 1.15955 0.83071 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13241 0.85927 0.95180 0.89863 1.04269 1.18926 1.18247 0.23596 0.36996 0.37031 1.13232 0.85934 0.94265 0.91405 1.26133 0.98702 1.18333 0.44426 0.17093 0.36810 1.13254 0.85914 0.97664 0.85681 1.24683 1.06162 1.06485 0.37844 0.33511 0.33006 1.15942 0.83085 0.83233 0.75853 0.93105 0.91932 1.15420 0.10659 0.06749 0.31793 1.15938 0.83093 0.82828 0.74593 0.93213 0.92739 1.15628 0.10775 0.07194 0.32982 1.17433 0.81416 0.73183 0.62604 0.87836 0.81494 0.93839 0.07789 0.09906 0.21659 1.17432 0.81415 0.73094 0.63202 0.87447 0.89053 0.87072 0.07150 0.14618 0.14974 1.17433 0.81415 0.73158 0.63627 0.87890 0.88560 0.86969 0.07793 0.15163 0.15427 1.17434 0.81417 0.73251 0.63192 0.88099 0.80808 0.94118 0.09692 0.09623 0.20788 1.17437 0.81420 0.73446 0.61238 0.78564 0.90852 0.92604 0.03387 0.11557 0.19067 1.17432 0.81420 0.73645 0.62243 0.80063 0.91913 0.91922 0.04676 0.12397 0.17605 1.17429 0.81426 0.72543 0.60646 0.86328 0.87875 0.91466 0.07006 0.13459 0.20116 1.17447 0.81404 0.75308 0.62178 0.64946 0.95811 0.96168 0.05722 0.13694 0.19192 1.17426 0.81438 0.72395 0.68778 0.86555 0.91813 0.91667 0.13587 0.22993 0.22012 1.17431 0.81412 0.72246 0.59026 0.86925 0.90602 0.84739 0.06852 0.09478 0.06992 1.17437 0.81388 0.75151 0.43573 0.79916 0.88932 0.90170 0.16550 -0.14735 -0.09818 1.17465 0.81395 0.80939 0.24731 0.90776 0.76418 0.76179 0.03648 0.11915 0.11663 1.17445 0.81378 0.77092 0.35664 0.84483 0.83095 0.85594 0.16873 -0.08119 0.03417 1.17435 0.81409 0.74363 0.66649 0.85316 0.77098 0.98887 0.09989 0.09575 0.21667 1.17426 0.81430 0.72382 0.70613 0.89897 0.88530 0.91886 0.19782 0.16451 0.24422 1.17427 0.81430 0.72542 0.69684 0.88016 0.92881 0.88784 0.16806 0.24847 0.18552 1.17438 0.81399 0.75077 0.55641 0.78910 0.92363 0.90272 0.23144 0.17416 0.04787 1.17428 0.81397 0.74054 0.57043 0.83212 0.92516 0.89183 0.27019 0.19585 0.11136 1.17442 0.81400 0.75596 0.40776 0.78087 0.90622 0.88313 0.14591 -0.21424 -0.11807 1.17437 0.81405 0.74715 0.55848 0.80156 0.91086 0.90771 0.23473 0.14236 0.18414 1.17420 0.81430 0.72309 0.73310 0.91767 0.93379 0.87875 0.22192 0.25492 0.16461 0.51548 0.27801 0.50948 0.30650 0.50906 0.31009 0.51691 0.27973 0.51648 0.27458 0.50978 0.29475 0.51011 0.30025 0.51595 0.27764 0.51076 0.32128 0.51589 0.28651 0.51168 0.27034 0.51448 0.26198 0.51636 0.28268 0.51193 0.27255 0.51116 0.24905 0.51445 0.24309 0.51110 0.26930 0.51078 0.27993 0.51047 0.28113 0.51349 0.25844 0.50844 0.25810 0.50811 0.23551 0.51082 0.26545 0.51110 0.27196 0.51177 0.28762 0.51057 0.28581 0.50928 0.22778 0.51179 0.28337 0.51766 0.24399 0.51507 0.23277 0.51678 0.25511 0.50860 0.26447 0.50773 0.25982 0.51127 0.26527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232753 -0.263341 -0.242052 -0.077711 -0.089818 -0.371596 -0.354575 -0.374351 -0.384221 -0.295719 -0.333153 -0.382940 -0.318714 -0.686636 -0.157007 0.314344 0.248723 0.230792 -0.423884 -0.728178 -0.709690 -0.364465 -0.525712 0.464032 -0.475406 -0.816347 0.206510 0.184021 0.180849 0.203355 0.208946 0.195469 0.189637 0.206410 0.167965 0.197598 0.217987 0.223542 0.200962 0.215520 0.239792 0.242460 0.219599 0.209284 0.208402 0.228069 0.233463 0.256384 0.223736 0.216945 0.200605 0.203625 0.262944 0.204840 0.238348 0.252158 0.228113 0.226935 0.232443 0.223462 0.00000 5.69805440e-01 2.95512309e-01 4.96498306e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4483 0.7511 0.1262 1.6364 -153.5003 -156.7694 -156.8225 1.5737 0.9398 -2.2016 2.1971 -1.0720 -1.1251 1.5737 0.9398 -2.2016 -18.9595 84.4106 31.4784 -48.2282 8.3568 20.6219 -48.0722 19.2598 25.8726 8.5647 -16693.1683 -2576.2417 -2368.4666 122.9823 876.0890 137.1481 -12.3004 1027.0208 67.2089 -3044.1706 -3198.3444 -794.0144 62.2127 309.4034 16.8953 0 -1154.2498795 4.015E-9 5.75E-6 1.633459,-0.7970004,-0.8364586,1.1699892,0.6987097,-1.6368479 C01 [X(C21H34N2O3)] 0.5698054 0.2955123 0.0496498 @ 0.000004444 0.000008460 -0.000003058 -0.000001577 -0.000009149 -0.000016452 0.000002186 -0.000001982 -0.000004114 0.000006516 -0.000002863 -0.000003755 -0.000001080 -0.000008647 0.000017327 -0.000000675 0.000012098 -0.000005791 -0.000005333 -0.000010759 -0.000001402 -0.000003181 -0.000006513 -0.000004953 0.000001183 0.000007006 -0.000016478 -0.000001875 0.000008755 0.000001421 0.000008961 -0.000002252 -0.000002542 0.000002052 -0.000009313 -0.000003987 0.000010809 -0.000004996 0.000001199 -0.000000004 0.000001144 0.000003887 0.000006042 -0.000006340 0.000003677 0.000004426 -0.000020802 -0.000010349 -0.000010791 -0.000006064 -0.000007220 -0.000007645 0.000018500 0.000022666 -0.000006607 -0.000001858 0.000007328 -0.000003954 0.000013631 0.000003409 -0.000001715 0.000002396 0.000000593 0.000000806 0.000010846 -0.000001403 -0.000000313 0.000006382 -0.000010130 0.000000506 -0.000010987 0.000008453 0.000001131 0.000005822 0.000005347 -0.000002533 0.000000714 -0.000001699 -0.000002964 -0.000001934 -0.000000493 -0.000002926 -0.000006536 -0.000002059 0.000001720 -0.000001521 0.000002735 -0.000001643 0.000001244 0.000002907 0.000000998 -0.000001248 -0.000001884 0.000000099 -0.000001089 0.000000833 -0.000002624 0.000002597 0.000001569 0.000001854 -0.000000147 0.000000669 0.000001732 -0.000005276 -0.000005887 0.000000949 -0.000002586 -0.000001440 -0.000015612 0.000006502 -0.000006346 0.000005881 0.000001786 0.000002086 0.000000837 -0.000005738 -0.000003810 0.000001138 0.000003774 -0.000000170 -0.000001290 0.000003280 0.000003145 -0.000005265 -0.000005425 0.000003367 -0.000002322 -0.000005160 -0.000005534 0.000001772 -0.000002119 0.000000725 -0.000000201 0.000001407 -0.000007389 -0.000001626 0.000007385 0.000004190 0.000003042 0.000000793 0.000002697 0.000002852 0.000002308 0.000001549 0.000004231 -0.000000625 0.000006485 0.000003222 0.000000135 -0.000000509 0.000000089 -0.000003260 0.000001927 0.000000788 -0.000001328 0.000004255 0.000000644 0.000003388 0.000004993 0.000004806 0.000000490 -0.000001142 0.000001039 0.000001434 0.000002107 -0.000000424 0.000003516 -0.000001432 -0.000001098 0.000000456 0.000004053 -0.000002510 0.000004901 0.000001604 0.000001858 0.000005363 0.000002979 -0.000000821 0.000000002 0.000001243 328.2362999999998 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208495 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H34N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18594.inp" -scrdir="/scratch/" chk=000208495-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 000208495 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000054 0.066827 0.022304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.045832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.8602357203 328 760 328 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C21H34N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:14,20,21,26,12,25,22,10,6,7,8,9,11,13,23,19,15,24,16,18,17,4,5,3,1,2/E:(2,3)(9,10)(11,12)/CRV:6.3,7.3,15.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s11;s12;;s15;s1s3;s2s16;s2s17;s15;s15;s16;s18;s23;s22s24;s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3194393 0.0740924 0.0714469 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= 25200 NPrTT= 125898 LenC2= 19672 LenP2D= 58261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 309 309 310 310 310 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.71594779850 -1153.74584763905 -0.029899840547 -1154.02750339146 -0.281655752408 -1152.96556570260 1.061937688855 -1154.14818964134 -1.182623938736 -1154.24502016652 -0.096830525182 -1154.24943584991 -0.004415683394 -1154.24971086514 -0.000275015225 -1154.24976823613 -0.000057370994 -1154.24976017610 0.000008060037 -1154.24976780367 -0.000007627577 -1154.24976202655 0.000005777127 -1154.24976944140 -0.000007414857 -1154.24976973830 -0.000000296901 -1154.24976974277 -0.000000004464 -1154.24976974287 -0.000000000107 -1154.24976974297 -0.000000000099 -1154.24976974300 -0.000000000022 -1154.24976974 18 1.148407052254e+03 -7.413851929813e+03 2.748334872095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 3.34D+02 9.15D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 8.26D+01 1.95D+00. 180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.87D-01 2.97D-02. 180 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 6.03D-05 6.05D-04. 94 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 4.88D-09 7.07D-06. 10 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 5.88D-13 6.21D-08. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.08D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 830 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.012 -1.922 242.421 24.400 1.523 236.431 366.055 2.459 439.057 61.508 8.208 434.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9167.800S 2017-11-10T06:33:40.000+01:00 -18.81449 -18.79515 -18.77117 -13.99233 -13.98426 -10.03843 -9.97398 -9.95774 -9.95455 -9.92558 -9.91803 -9.91604 -9.91433 -9.91381 -9.91322 -9.91143 -9.90298 -9.89850 -9.89758 -9.89611 -9.89207 -9.88909 -9.88878 -9.88265 -9.87606 -9.86906 -1.01848 -0.97075 -0.94030 -0.85721 -0.82070 -0.77600 -0.72534 -0.71285 -0.70057 -0.68867 -0.68303 -0.67263 -0.65537 -0.63225 -0.61222 -0.60282 -0.59072 -0.57757 -0.55764 -0.54675 -0.53667 -0.51848 -0.50712 -0.50247 -0.48818 -0.47501 -0.45298 -0.44928 -0.44379 -0.42687 -0.42180 -0.41637 -0.41321 -0.40904 -0.40639 -0.40055 -0.39165 -0.38927 -0.38495 -0.38131 -0.37420 -0.37244 -0.36923 -0.36299 -0.35363 -0.35266 -0.34643 -0.34231 -0.34156 -0.33047 -0.32871 -0.32371 -0.32212 -0.32039 -0.31306 -0.30961 -0.30533 -0.30255 -0.29903 -0.29376 -0.28874 -0.28661 -0.28344 -0.27924 -0.27654 -0.27164 -0.26613 -0.26181 -0.23692 -0.21047 -0.18749 -0.16824 -0.16148 -0.06162 -0.02873 -0.01993 0.03230 0.05749 0.07463 0.07945 0.08667 0.09268 0.09377 0.09477 0.09851 0.09933 0.10754 0.11060 0.11208 0.11647 0.12236 0.12614 0.13118 0.13268 0.13619 0.13721 0.14138 0.14582 0.14728 0.14909 0.15305 0.15548 0.15719 0.16028 0.16476 0.16777 0.16868 0.17009 0.17176 0.17746 0.17995 0.18336 0.18519 0.18657 0.18979 0.19059 0.19325 0.19793 0.20005 0.20261 0.20480 0.20685 0.21050 0.21594 0.21981 0.22163 0.22564 0.22770 0.23448 0.23887 0.24027 0.24629 0.25308 0.25449 0.26113 0.26669 0.27573 0.28212 0.28489 0.28749 0.28914 0.30120 0.30443 0.30658 0.30921 0.31080 0.31850 0.32257 0.32501 0.33099 0.33814 0.34232 0.34499 0.35199 0.35548 0.35740 0.36171 0.36319 0.36746 0.37120 0.37948 0.38161 0.38847 0.39327 0.39439 0.39767 0.40122 0.40625 0.41038 0.41946 0.42589 0.43255 0.43615 0.44343 0.44837 0.45886 0.46019 0.46491 0.46928 0.48275 0.48776 0.49010 0.49455 0.49647 0.50197 0.51510 0.52468 0.52981 0.53241 0.54752 0.56229 0.58247 0.58518 0.61033 0.63094 0.64121 0.64609 0.65878 0.67067 0.68967 0.69625 0.71736 0.73747 0.75281 0.75815 0.76894 0.78268 0.79608 0.79646 0.83541 0.84697 0.85564 0.85971 0.86450 0.87432 0.89550 0.90315 0.91506 0.92738 0.93021 0.93440 0.94129 0.94936 0.95728 0.96670 0.97738 0.98033 0.98923 1.00282 1.01078 1.01401 1.02183 1.02971 1.03365 1.04945 1.06682 1.07509 1.07747 1.08345 1.08714 1.08950 1.09363 1.10452 1.11077 1.11250 1.12106 1.13714 1.14106 1.14402 1.15040 1.16334 1.17365 1.17414 1.18479 1.20520 1.22186 1.22735 1.23429 1.23809 1.24797 1.25225 1.27367 1.29041 1.30078 1.34787 1.37244 1.37714 1.38692 1.46916 1.48266 1.51163 1.54370 1.59968 1.69734 1.75854 1.83893 22.32244 22.39421 22.47811 22.51838 22.54563 22.55382 22.56528 22.57948 22.59178 22.60366 22.60625 22.62768 22.64465 22.64582 22.65465 22.66516 22.68130 22.69421 22.71924 22.72436 22.81356 31.53882 31.55268 41.51051 41.53562 41.57627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232767 -0.263383 -0.242065 -0.077663 -0.089816 -0.371799 -0.354276 -0.374031 -0.384481 -0.295689 -0.333386 -0.382931 -0.318580 -0.686751 -0.156735 0.314485 0.248786 0.230915 -0.423867 -0.728230 -0.709721 -0.364541 -0.526017 0.464153 -0.475406 -0.816325 0.206554 0.183989 0.180799 0.203328 0.208895 0.195417 0.189622 0.206464 0.167933 0.197574 0.218021 0.223622 0.200969 0.215512 0.239755 0.242450 0.219625 0.209313 0.208434 0.228032 0.233464 0.256353 0.223738 0.216902 0.200567 0.203609 0.262952 0.204811 0.238353 0.252152 0.228128 0.226905 0.232424 0.223460 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 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 -0.232767 -0.263383 -0.242065 -0.077663 -0.089816 0.018744 0.029851 0.030281 0.011605 0.069818 0.108257 0.033550 0.163624 -0.049380 0.071296 0.314485 0.248786 0.230915 0.065950 -0.087023 -0.038349 -0.126188 -0.273866 0.464153 -0.247278 -0.133537 0.00000 5.56546589e-01 -2.28867430e-01 -2.29284763e-01 2.73012247e+02 -1.92166254e+00 2.42421323e+02 2.43998871e+01 1.52254937e+00 2.36430917e+02 -7.8797 -2.4809 -0.0006 0.0005 0.0008 3.8332 7.0244 11.3112 14.4499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6438 10.8898 13.8805 23.8318 27.1841 29.6851 47.8687 57.0843 61.0509 64.5232 74.5396 86.0637 91.0528 126.3073 152.4414 161.5594 189.7607 210.0805 216.8448 227.2625 233.2308 237.6144 242.8053 246.8602 264.9160 281.0454 297.7744 305.5895 310.9041 335.8412 349.1954 369.4156 376.3604 390.0646 406.3814 412.1466 443.7137 461.4699 482.8353 491.9915 510.2800 529.3619 564.1790 582.5880 599.1224 622.2546 677.8787 696.4240 717.5677 744.7811 755.0785 757.5471 764.3428 782.3278 821.8610 822.9327 843.4854 859.0769 879.3654 881.2984 897.5146 907.2959 924.1193 929.7535 945.4212 949.9755 959.1150 995.5109 1004.7978 1011.4872 1021.1655 1023.1401 1046.4524 1049.7451 1051.7488 1061.5675 1062.4746 1071.8409 1092.4970 1096.7721 1112.7586 1120.8728 1126.9089 1139.8511 1148.1033 1155.0102 1157.9394 1165.4067 1187.1552 1191.9350 1197.3096 1220.5527 1230.6672 1246.1732 1252.0352 1253.1176 1268.5936 1277.1929 1286.6698 1291.6180 1295.1639 1299.9186 1303.7762 1312.2467 1322.3071 1328.7776 1333.4990 1341.0836 1350.3384 1366.0772 1373.0094 1374.9338 1384.6605 1387.0572 1392.4633 1393.7585 1395.5383 1397.6054 1409.6688 1449.8178 1450.4294 1452.8922 1455.0437 1460.6352 1466.1545 1467.4668 1469.6930 1470.0913 1471.0935 1475.2892 1477.1116 1478.2779 1480.5692 1486.3058 1489.5807 1491.0230 1504.6833 1587.3241 1618.5450 1625.2203 2827.7219 2847.0101 2860.0359 2873.1951 2879.7253 2898.8954 2970.5492 2973.7039 2973.7701 2974.2598 2986.0360 2995.4229 3001.0807 3009.5775 3027.4957 3031.5119 3039.6982 3040.2142 3043.4518 3047.9120 3049.1824 3051.2226 3060.9268 3069.1514 3072.4513 3075.3353 3075.6936 3078.1606 3083.9803 3089.5853 3125.3634 3132.7780 3135.3984 3153.2619 4.4968 3.9250 3.1639 4.2012 3.3257 1.1191 5.9314 2.9261 1.7228 4.1304 3.3968 3.5266 3.4768 3.8805 3.2747 3.4812 2.8094 2.9599 2.6470 2.6011 1.1708 1.3418 1.8531 3.2582 1.0739 2.9423 2.7738 2.9283 2.6935 2.7075 3.0075 3.1219 2.6228 3.9664 3.0374 2.2478 3.7821 3.7053 2.8350 3.7566 4.4129 5.1057 4.2174 3.9053 3.3883 2.0522 4.3341 4.1058 5.0678 3.5701 1.1076 3.1848 2.4331 2.6480 1.8771 1.3229 1.5280 1.4325 1.2255 2.6790 1.9433 2.6053 1.3873 3.8854 2.2457 1.3495 1.4383 1.6409 2.4310 2.4799 3.0283 3.1229 1.5422 1.7819 2.5733 2.0662 2.5813 1.9424 2.4993 2.1993 2.1071 2.3795 2.0027 2.5566 2.9222 2.2006 1.9082 1.4801 1.7580 2.3607 1.3123 1.5870 1.3625 1.2884 4.0691 1.4077 1.3340 1.3189 1.5263 1.1706 1.3034 1.2514 1.3429 1.3631 1.3219 1.7200 1.3065 1.2852 1.3611 1.4196 1.3996 1.2092 3.2309 1.3427 1.2600 1.3934 1.3343 1.2701 2.9836 1.0821 1.0879 1.0836 1.0830 1.0915 1.0941 1.0676 1.0492 1.0477 1.0834 1.1037 1.0845 1.0689 1.0424 1.0602 1.0861 1.0905 2.5983 6.1525 6.6458 9.6451 1.0705 1.0710 1.0697 1.0700 1.0689 1.0696 1.0352 1.0356 1.0373 1.0364 1.0630 1.0829 1.0841 1.0595 1.0895 1.0905 1.0900 1.0805 1.0860 1.0885 1.0816 1.0973 1.0999 1.0987 1.1013 1.0999 1.0992 1.1029 1.0986 1.0997 1.0879 1.1074 1.0905 1.0950 0.0001 0.0003 0.0004 0.0014 0.0014 0.0006 0.0080 0.0056 0.0038 0.0101 0.0111 0.0154 0.0170 0.0365 0.0448 0.0535 0.0596 0.0770 0.0733 0.0792 0.0375 0.0446 0.0644 0.1170 0.0444 0.1369 0.1449 0.1611 0.1534 0.1799 0.2161 0.2510 0.2189 0.3556 0.2955 0.2250 0.4387 0.4649 0.3894 0.5357 0.6770 0.8430 0.7909 0.7809 0.7166 0.4682 1.1734 1.1733 1.5374 1.1668 0.3720 1.0768 0.8375 0.9549 0.7470 0.5278 0.6405 0.6229 0.5583 1.2259 0.9223 1.2636 0.6980 1.9789 1.1827 0.7176 0.7795 0.9581 1.4461 1.4949 1.8606 1.9261 0.9950 1.1569 1.6771 1.3719 1.7169 1.3147 1.7576 1.5587 1.5372 1.7614 1.4985 1.9571 2.2695 1.7296 1.5074 1.1844 1.4597 1.9761 1.1084 1.3930 1.2158 1.1789 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