Gaussian 09 GINC-KIMIK2033 CBGUSER 000278137 EM64L-G09RevD.01 25-Mar-2018 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 271.14316099999985 0 1 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13217.inp" -scrdir="/scratch/" chk=000278137.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 000278137 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 31 16 16 16 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 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 15 19 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 17 43 44 18 45 46 47 48 49 50 51 52 53 54 55 1.663 1.6698 1.4766 1.8599 1.4406 1.4449 1.5347 1.5347 1.1073 1.1071 1.5347 1.1071 1.107 1.5346 1.107 1.1072 1.5347 1.1072 1.1071 1.5344 1.1077 1.1072 1.5347 1.1071 1.107 1.5379 1.1065 1.1073 1.5347 1.1071 1.1071 1.5254 1.1129 1.1113 1.5345 1.107 1.1071 1.1106 1.1067 1.5352 1.1069 1.1069 1.5271 1.1076 1.1076 1.0959 1.0959 1.0956 1.101 1.0981 1.0967 1.0987 1.0972 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 1 1 1 13 13 41 14 14 14 17 17 43 16 16 16 18 18 45 17 17 17 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 15 4 15 15 19 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 102.7366 110.4367 107.5424 115.8772 99.0102 119.4718 116.2036 114.2951 111.4361 109.8501 109.8685 109.871 109.909 105.7497 111.4224 109.8737 109.8969 109.8435 109.8583 105.7924 111.3969 109.8555 109.8241 109.9337 109.8759 105.803 111.4421 109.8698 109.8874 109.8552 109.8642 105.7661 111.4111 109.8213 109.8648 109.8862 109.9994 105.7009 111.4326 109.8713 109.8824 109.8529 109.8605 105.7866 111.3196 109.956 109.8673 109.9836 109.7978 105.7678 111.45 109.8742 109.8827 109.8517 109.8577 105.768 110.766 108.9052 109.0387 110.8026 111.4205 105.7521 111.4358 109.8655 109.8586 109.8707 109.8655 105.7901 108.7284 109.3677 110.9162 110.8185 111.887 105.0778 111.4981 109.9571 109.963 109.7785 109.7821 105.6993 111.7182 109.8569 109.853 109.7066 109.7035 105.8328 111.6086 111.6042 111.1912 107.3609 107.4262 107.421 102.6116 112.2567 110.314 109.7723 109.7085 111.7868 102.9962 109.6407 112.212 110.4386 110.1595 111.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 4 15 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 14 14 14 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 15 15 15 15 15 15 15 15 15 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 13 41 42 13 41 42 13 41 42 50 51 52 53 54 55 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 1 41 42 1 41 42 1 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 -47.0094 -171.1852 56.8678 -88.2518 32.2469 161.3394 58.3523 179.4814 -65.0807 164.8655 -74.0054 41.4325 -68.4657 52.6634 168.1013 166.4863 48.7038 -76.6854 -163.3708 79.0554 -44.9275 179.9992 -58.0251 57.9888 -57.9973 63.9784 179.9922 57.9348 179.9105 -64.0756 -179.9573 -57.897 58.0771 58.0513 -179.8884 -63.9143 -57.9163 64.1439 -179.8819 -179.975 58.0238 -57.9504 58.0318 -63.9693 -179.9436 -57.9422 -179.9434 64.0824 -179.9965 -58.0104 57.8439 57.9884 179.9745 -64.1712 -58.0609 63.9252 179.7795 -179.9913 -57.9985 57.9986 -57.9817 64.0111 -179.9918 57.9707 179.9636 -64.0394 -179.8269 -57.6862 58.3284 58.2245 -179.6347 -63.6202 -57.7451 64.3956 -179.5898 -179.9961 57.9989 -57.9776 58.0004 -64.0046 -179.9811 -57.9734 -179.9784 64.0451 -179.7999 -57.7035 57.2413 58.0753 -179.8283 -64.8836 -57.9149 64.1815 179.1262 179.9993 57.9857 -57.9984 -57.9827 -179.9963 64.0196 57.9663 -64.0472 179.9686 -177.7561 62.0093 -54.9058 61.2639 -58.9707 -175.8858 -56.1878 -176.4224 66.6625 -179.9934 58.0048 -57.983 -57.9829 -179.9847 64.0275 58.0084 -63.9934 -179.9812 -179.9911 58.0194 -58.0082 -57.8861 -179.8756 64.0967 57.8942 -64.0954 179.877 -60.0666 60.0695 179.9966 62.0093 -177.8546 -57.9275 177.8646 -61.9993 57.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 91475 LenC2= 12334 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.11D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00251 0.00290 0.00300 0.00306 0.00307 0.00307 0.00308 0.00310 0.00312 0.00322 0.00354 0.00379 0.00415 0.00507 0.00629 0.01917 0.02238 0.03407 0.03408 0.03409 0.03411 0.03412 0.03417 0.03423 0.03438 0.03464 0.03489 0.03583 0.03642 0.04442 0.04768 0.04769 0.04769 0.04770 0.04771 0.04772 0.04773 0.04776 0.04794 0.04813 0.04829 0.04868 0.04953 0.05480 0.05564 0.07006 0.08202 0.08334 0.08385 0.08402 0.08422 0.08428 0.08433 0.08437 0.08438 0.08439 0.08440 0.08443 0.08453 0.09524 0.10039 0.10203 0.10638 0.10708 0.12118 0.12196 0.12233 0.12259 0.12267 0.12278 0.12283 0.12286 0.12286 0.12287 0.12291 0.12310 0.12564 0.13939 0.15725 0.15886 0.15998 0.16000 0.16004 0.16014 0.16056 0.16643 0.17297 0.19504 0.21155 0.21858 0.21901 0.21902 0.21906 0.21909 0.21910 0.21910 0.21910 0.21921 0.21978 0.22013 0.22455 0.23185 0.23542 0.25092 0.27017 0.28946 0.28970 0.28993 0.28994 0.28996 0.28997 0.28999 0.29010 0.29028 0.29190 0.29518 0.29794 0.31475 0.32342 0.32468 0.32569 0.32850 0.32860 0.32861 0.32893 0.32895 0.32901 0.32904 0.32907 0.32908 0.32911 0.32912 0.32913 0.32915 0.32917 0.32919 0.32920 0.32926 0.32928 0.32932 0.32973 0.32978 0.33026 0.33194 0.33630 0.33692 0.33882 0.33980 0.34008 0.34057 0.34139 0.34162 0.34987 0.35746 0.39020 0.40079 0.43067 0.66617 RFO step: Lambda=-1.81875788D-08. 1 2 0.00126942 0.00000092 0.00000076 0.00000001 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 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 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0.00004 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 3.30915 3.30221 3.00250 3.52612 2.78916 2.79823 2.92036 2.92041 2.09774 2.09796 2.92045 2.09825 2.09805 2.92030 2.09814 2.09805 2.92034 2.09792 2.09813 2.92066 2.09696 2.09744 2.92049 2.09832 2.09805 2.92148 2.09820 2.09726 2.92056 2.09799 2.09820 2.91663 2.09297 2.09404 2.92050 2.09815 2.09839 2.08738 2.08778 2.92137 2.09813 2.09833 2.91810 2.09623 2.09637 2.09110 2.09095 2.08946 2.07998 2.08893 2.09410 2.07988 2.08818 2.08804 1.83019 1.92545 1.85465 2.01529 1.74834 2.06662 2.08376 2.05837 1.97763 1.90726 1.90661 1.90593 1.90840 1.85394 1.97833 1.90703 1.90692 1.90578 1.90762 1.85404 1.97705 1.90759 1.90544 1.90724 1.90802 1.85449 1.97855 1.90594 1.90786 1.90696 1.90661 1.85377 1.97424 1.90846 1.90692 1.90637 1.90931 1.85471 1.97873 1.90672 1.90694 1.90610 1.90735 1.85385 1.96780 1.90770 1.90618 1.91117 1.91090 1.85677 1.97872 1.90625 1.90758 1.90681 1.90665 1.85367 1.94868 1.91371 1.91213 1.90933 1.91941 1.85840 1.97912 1.90691 1.90656 1.90704 1.90627 1.85377 1.96126 1.84879 1.87310 1.94086 1.95289 1.88160 1.97857 1.90776 1.90857 1.90557 1.90560 1.85361 1.97239 1.90502 1.90465 1.91209 1.91174 1.85419 1.93693 1.93638 1.94736 1.87764 1.88131 1.88143 1.83364 1.94319 1.94480 1.92163 1.90749 1.91165 1.83869 1.92812 1.93135 1.92211 1.92758 1.91496 -0.76712 -2.94768 1.07475 -1.58678 0.53597 2.77657 1.13104 -3.02959 -1.02299 3.03158 -1.12905 0.87755 -1.04512 1.07743 3.08404 2.99372 0.91404 -1.22583 -2.76375 1.44410 -0.68021 -3.10640 -0.97676 1.04486 -0.97689 1.15275 -3.10881 1.04456 -3.10898 -1.08736 -3.11172 -0.98067 1.04097 1.04121 -3.11093 -1.08928 -0.98050 1.15055 -3.11099 -3.12275 1.02993 -0.99128 1.03010 -1.10040 -3.12162 -0.99121 -3.12172 1.14025 -3.09970 -0.97104 1.05218 1.05224 -3.10229 -1.07907 -0.97065 1.15800 -3.10196 -3.11757 -0.98748 1.03376 -0.98764 1.14246 -3.11949 1.03345 -3.11964 -1.09840 -3.10341 -0.97353 1.05132 1.04995 -3.10336 -1.07850 -0.97344 1.15644 -3.10189 -3.13129 1.02125 -0.99986 1.02146 -1.10919 -3.13030 -0.99966 -3.13031 1.13177 -3.11192 -0.99295 1.04064 1.04334 -3.12087 -1.08728 -0.98613 1.13284 -3.11676 -3.12712 1.02437 -0.99666 -0.99678 -3.12848 1.13368 1.02412 -1.10757 -3.12860 3.12578 1.05664 -1.04867 1.00428 -1.06486 3.11302 -1.03097 -3.10012 1.07776 -3.13735 1.01577 -1.00666 -1.00573 -3.13579 1.12496 1.01521 -1.11485 -3.13729 -3.13419 1.01675 -1.00267 -1.00291 -3.13515 1.12861 1.01665 -1.11559 -3.13502 -1.04327 1.04323 3.14146 1.08500 -3.11168 -1.01345 3.11237 -1.08432 1.01392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006562 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.867582e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 15 19 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 17 43 44 18 45 46 47 48 49 50 51 52 53 54 55 1.7511 1.7474 1.5889 1.8659 1.4759 1.4807 1.5454 1.5454 1.1101 1.1102 1.5454 1.1103 1.1102 1.5453 1.1103 1.1102 1.5454 1.1102 1.1103 1.5456 1.1097 1.1099 1.5455 1.1104 1.1102 1.546 1.1103 1.1098 1.5455 1.1102 1.1103 1.5434 1.1076 1.1081 1.5455 1.1103 1.1104 1.1046 1.1048 1.5459 1.1103 1.1104 1.5442 1.1093 1.1093 1.1066 1.1065 1.1057 1.1007 1.1054 1.1082 1.1006 1.105 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 1 1 1 13 13 41 14 14 14 17 17 43 16 16 16 18 18 45 17 17 17 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 15 4 15 15 19 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 104.8665 110.317 106.2607 115.4674 100.1662 118.4163 119.3912 117.9341 113.3066 109.2796 109.2404 109.2028 109.3442 106.2226 113.3533 109.2644 109.2574 109.1928 109.2978 106.2279 113.2791 109.2954 109.1739 109.2755 109.3221 106.254 113.3591 109.2037 109.3136 109.2615 109.2413 106.2131 113.1138 109.3487 109.2583 109.2274 109.396 106.2669 113.3755 109.2466 109.2586 109.2104 109.2829 106.2175 112.748 109.3034 109.2152 109.5011 109.4872 106.3848 113.3694 109.221 109.2976 109.2526 109.2435 106.2071 111.6494 109.6476 109.5558 109.3969 109.9756 106.4793 113.3961 109.2572 109.2371 109.2657 109.221 106.2127 112.3714 105.9305 107.319 111.2019 111.8929 107.8077 113.3618 109.3079 109.3546 109.1811 109.1822 106.2038 113.009 109.1498 109.1277 109.556 109.5344 106.2373 110.9777 110.947 111.576 107.5803 107.7906 107.7977 105.0599 111.339 111.4416 110.1003 109.2875 109.5196 105.3479 110.4769 110.6584 110.1279 110.4387 109.7214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 15 2 4 15 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 14 14 14 43 43 43 44 44 44 16 16 16 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 15 15 15 15 15 15 15 15 15 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 20 20 20 13 41 42 13 41 42 13 41 42 50 51 52 53 54 55 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 1 41 42 1 41 42 1 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 -43.9167 -168.8546 61.608 -90.8541 30.7692 159.1515 64.7765 -173.6098 -58.6395 173.6709 -64.7153 50.2549 -59.9072 61.7066 176.6768 171.6598 52.5032 -70.1004 -158.3807 82.7112 -39.0079 -178.0063 -55.9856 59.8431 -55.9936 66.027 -178.1442 59.8277 -178.1516 -62.3229 -178.2954 -56.1965 59.6341 59.6491 -178.252 -62.4214 -56.1872 65.9117 -178.2577 -178.9268 59.0045 -56.8038 59.0126 -63.0561 -178.8645 -56.7986 -178.8674 65.3243 -177.6202 -55.6571 60.2658 60.2699 -177.7671 -61.8442 -55.6323 66.3307 -177.7464 -178.6326 -56.587 59.22 -56.596 65.4495 -178.7435 59.2043 -178.7501 -62.9432 -177.8057 -55.7729 60.2419 60.1633 -177.8039 -61.7891 -55.7688 66.2641 -177.7211 -179.414 58.5091 -57.2929 58.5203 -63.5566 -179.3586 -57.28 -179.357 64.841 -178.2883 -56.8811 59.6359 59.7903 -178.8025 -62.2855 -56.4895 64.9177 -178.5653 -179.1729 58.6886 -57.1066 -57.1136 -179.252 64.9528 58.6759 -63.4625 -179.2577 179.1095 60.5533 -60.0708 57.5571 -60.999 178.3768 -59.0566 -177.6127 61.7631 -179.7622 58.1947 -57.6836 -57.6285 -179.6715 64.4501 58.1625 -63.8806 -179.7589 -179.5769 58.2536 -57.4508 -57.4632 -179.6327 64.6629 58.2486 -63.921 -179.6254 -59.7746 59.7731 179.9933 62.1671 -178.2852 -58.0649 178.3275 -62.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.14316099999985 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5947703 0.0391856 0.0390497 -9.94217 -9.91830 -9.90510 -9.89479 -9.88810 -9.88499 -9.88238 -9.88156 -9.88102 -9.87989 -9.87932 -9.87889 -9.87881 -9.87867 -9.87132 -6.45482 -4.67148 -4.67098 -4.66800 -0.99793 -0.94652 -0.90959 -0.74611 -0.73263 -0.72114 -0.70390 -0.68245 -0.66173 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2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.3360 -0.8101 -3.8766 4.1797 -143.5283 -132.4601 -143.2797 -6.7692 -26.0679 1.8992 -3.7723 7.2960 -3.5236 -6.7692 -26.0679 1.8992 67.0800 -34.5527 -2.4520 -4.7412 -42.6288 -180.3890 -70.4753 -16.7163 -5.1517 0.6254 -33292.8507 -625.5040 -549.6497 -598.6897 -1064.9486 -359.6985 0.5832 -14.9858 -2.3094 -5699.1631 -6192.3471 -212.1963 60.6002 -30.6995 -159.5270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.14316099999985 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4721481 0.0374514 0.0373074 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= 239 240 241 244 245 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 18915 NPrTT= 91475 LenC2= 12125 LenP2D= 36453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.09D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 236 237 237 237 239 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.60294812875 -1195.62352886190 -0.020580733147 -1196.08832446780 -0.464795605907 -1193.69017672048 2.398147747325 -1196.12689461302 -2.436717892540 -1196.34592897112 -0.219034358097 -1196.34847686975 -0.002547898634 -1196.35062700832 -0.002150138574 -1196.35066571547 -0.000038707148 -1196.35078696619 -0.000121250723 -1196.35078652535 0.000000440843 -1196.35078722771 -0.000000702362 -1196.35078727459 -0.000000046879 -1196.35078729678 -0.000000022192 -1196.35078729788 -0.000000001092 -1196.35078729793 -0.000000000053 -1196.35078729794 -0.000000000012 -1196.35078730 17 1.191928848344e+03 -6.017129061879e+03 2.021460169835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25634069e-01 -3.18734425e-01 -1.52518737e+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 15 8 8 8 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 1 -0.049837398 -0.004574236 -0.087788168 -0.001624814 -0.023106499 0.011285588 0.007858467 0.008908307 -0.020178627 0.024167876 0.047364555 0.112220472 -0.000164554 0.003566688 -0.005379451 0.000332659 -0.003515091 0.005786626 0.000496167 -0.003154286 0.005448862 -0.000284563 0.003641398 -0.005674302 0.000137226 0.003247229 -0.004244670 0.000251908 -0.003584754 0.005819475 0.001708835 -0.001656300 0.004629410 -0.000347883 0.003561394 -0.005621435 -0.010384340 0.000019450 0.002078522 0.000092735 -0.003434222 0.005528252 0.000337157 0.003354243 -0.000018655 -0.001521379 0.003146075 -0.005092947 -0.001088937 -0.000346045 0.000481248 -0.005874245 0.000797041 -0.001761013 0.002703802 -0.025370227 -0.001262587 0.019412169 0.006111828 -0.012344382 -0.000096623 0.001697657 0.000932211 0.000097061 -0.001751840 -0.001120660 -0.000088568 0.001730043 0.001064702 0.000112913 -0.001777866 -0.001192492 0.000071121 -0.001798573 -0.001233898 -0.000100297 0.001619130 0.001064491 -0.000099655 0.001731286 0.001053152 0.000105295 -0.001779048 -0.001092100 -0.000014573 0.001558372 0.000534137 0.000145805 -0.001664604 -0.001193783 -0.000084232 0.001771343 0.001062905 0.000122723 -0.001767531 -0.001183256 -0.000035463 -0.002072492 -0.001686733 -0.000266497 0.001609553 0.001058800 -0.000081549 0.001737238 0.001102233 0.000124008 -0.001787349 -0.001071442 0.002041816 -0.000598700 -0.003036822 0.001156681 0.001606918 -0.000982742 0.000090002 -0.001747895 -0.001187455 -0.000117605 0.001788684 0.001041092 0.004032743 -0.003600251 0.004268511 0.003424285 -0.004180136 0.002892648 -0.000104202 0.001852916 0.001264168 0.000105021 -0.001979821 -0.001097631 0.000952041 -0.001000746 -0.000689193 0.000817196 0.001110744 0.000631865 0.000984097 -0.006801508 0.000156415 0.000449096 0.002877769 0.006218065 -0.006563558 0.001309983 -0.002649178 -0.001752886 -0.002753822 -0.006603464 0.000791243 0.002168744 -0.003967316 -0.004712808 -0.000593569 -0.006069427 0.006996785 -0.000127086 0.001755951 0.005330489 -0.003402306 0.003036166 -0.000202792 0.000038218 0.003007866 0.112220472 0.013306441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.37980783197 -1196.37982740075 -0.000019568777 -1196.37982670593 0.000000694818 -1196.37982753946 -0.000000833528 -1196.37982755761 -0.000000018155 -1196.37982756315 -0.000000005536 -1196.37982756361 -0.000000000460 -1196.37982756365 -0.000000000046 -1196.37982756362 0.000000000032 -1196.37982756 9 1.190712408748e+03 -5.939722718484e+03 1.983631651614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.479850 -18.786226 -18.781630 -18.733050 -9.951387 -9.946310 -9.927052 -9.908831 -9.899197 -9.891875 -9.888936 -9.886274 -9.885031 -9.884901 -9.883857 -9.883303 -9.882781 -9.882490 -9.882187 -9.876763 -6.451297 -4.668576 -4.667764 -4.665404 -0.954669 -0.919674 -0.867197 -0.742869 -0.728648 -0.717661 -0.701161 -0.680368 -0.658100 -0.641454 -0.629220 -0.618196 -0.589061 -0.558887 -0.533012 -0.520452 -0.512700 -0.511895 -0.506215 -0.504118 -0.454868 -0.440349 -0.428811 -0.426316 -0.417490 -0.407462 -0.404091 -0.396782 -0.394330 -0.387878 -0.383041 -0.380520 -0.374520 -0.370086 -0.362520 -0.355150 -0.350520 -0.342686 -0.338759 -0.329196 -0.319543 -0.316116 -0.310890 -0.304440 -0.300647 -0.297136 -0.289184 -0.286152 -0.281457 -0.279985 -0.279136 -0.277458 -0.273766 -0.273401 -0.269969 -0.268447 -0.250135 -0.245360 -0.242909 -0.231261 -0.225298 -0.030617 0.006563 0.039347 0.061432 0.071068 0.075213 0.085486 0.086595 0.086727 0.091390 0.094497 0.097466 0.107505 0.110067 0.119928 0.122888 0.125202 0.128569 0.137658 0.143438 0.145000 0.147559 0.151036 0.153569 0.155810 0.159218 0.161623 0.163490 0.168225 0.171973 0.176051 0.177919 0.181013 0.181908 0.182617 0.188123 0.191400 0.191750 0.193432 0.196798 0.200080 0.201767 0.202978 0.208313 0.215240 0.218781 0.224496 0.228627 0.233335 0.236508 0.237856 0.247506 0.250614 0.255804 0.256573 0.268163 0.272412 0.275878 0.278401 0.281525 0.286806 0.297601 0.301391 0.306655 0.306808 0.309485 0.311106 0.313911 0.322640 0.326206 0.334149 0.340397 0.343878 0.357841 0.362563 0.368153 0.373837 0.388400 0.390133 0.395560 0.405635 0.420564 0.432823 0.439309 0.442898 0.449514 0.464550 0.468724 0.480737 0.487183 0.498334 0.501110 0.503621 0.512947 0.518049 0.523201 0.532454 0.544844 0.553261 0.555193 0.559756 0.581283 0.621659 0.639103 0.659164 0.677195 0.708773 0.728277 0.755841 0.776099 0.798187 0.808633 0.826934 0.835330 0.840464 0.859664 0.879969 0.886754 0.906972 0.925891 0.936616 0.938377 0.948398 0.955994 0.963994 0.970225 0.978057 0.992074 0.996982 0.997186 1.000651 1.010185 1.021884 1.025902 1.029674 1.037597 1.056883 1.064786 1.082043 1.085772 1.087006 1.094458 1.101994 1.112998 1.114819 1.121507 1.140444 1.141385 1.152744 1.162305 1.164706 1.172686 1.175810 1.181359 1.182294 1.185522 1.194848 1.218075 1.233813 1.262193 1.321906 1.351578 1.385352 1.447384 1.508299 1.519842 1.573101 1.575002 1.710021 4.660768 4.725195 4.784331 6.281517 22.479165 22.486185 22.508617 22.519194 22.552834 22.575104 22.594164 22.612697 22.630825 22.647385 22.661405 22.673006 22.682616 22.690668 22.694704 22.696202 41.446114 41.499299 41.541753 166.649512 106.132719 29.118437 29.118234 29.119022 15.959413 15.959533 15.954865 15.958066 15.958072 15.958060 15.958098 15.958106 15.958099 15.958937 15.958150 15.958117 15.958219 15.958153 15.958130 15.957730 15.605994 14.672517 14.670292 14.673996 2.492142 2.667349 2.818054 1.357024 1.324519 1.346055 1.375011 1.419789 1.519955 1.560866 1.632686 1.482087 1.488283 1.511399 1.439988 1.347146 1.778949 1.228862 1.241122 1.275551 1.631831 1.017535 1.235898 0.945514 0.902584 1.267307 1.004687 1.051093 1.137839 1.281089 1.018200 1.062355 1.269277 1.118014 1.031779 1.501002 1.176337 1.423896 1.305272 1.261738 1.106814 1.374179 1.284595 1.667323 1.476285 1.216666 1.095664 1.208121 1.934400 1.083465 1.491312 1.361492 1.044869 1.170689 1.027048 1.005513 1.718672 2.084623 2.151726 2.276729 2.184978 3.089213 2.448687 2.148051 1.731491 1.632309 1.234542 1.042433 0.961375 1.427590 1.068824 1.082102 1.584538 1.065708 1.116038 1.240884 1.125271 1.083526 1.201393 1.201024 1.153166 1.168703 0.911155 1.107491 1.110327 1.201202 1.307665 1.183912 1.110623 1.189070 1.206702 1.245762 1.217177 0.992807 0.900176 1.216341 1.169412 1.227712 1.310959 1.199596 1.194646 1.263464 1.112916 1.276896 1.367460 1.376221 1.402813 1.298895 1.435263 1.282483 1.462594 1.523127 1.695814 1.405156 1.385237 1.395714 1.466420 1.396389 1.485518 1.382877 1.265484 2.029849 1.933793 1.115464 1.109951 1.348109 1.094409 1.045829 1.620760 1.607861 1.594949 1.818015 1.825818 1.623858 1.659278 1.688377 1.798362 1.688665 1.549075 1.603488 1.673411 1.883145 2.487682 2.004417 2.175848 2.313441 1.858847 2.280445 2.255682 1.685349 2.293608 2.122123 2.225518 2.684252 2.799424 2.759355 1.655691 2.287141 1.955316 2.109011 1.248859 1.211534 2.145932 2.067096 2.329899 2.032929 2.320207 2.472677 2.454599 2.606537 2.410910 2.594885 2.749301 2.632147 2.706763 3.049765 2.921486 2.978441 3.051891 2.956742 3.007261 2.757625 3.086003 3.080174 3.141639 2.387805 3.059843 3.126909 2.541700 2.999253 2.955179 3.039857 2.801233 2.957650 3.017190 2.961845 2.456001 2.824192 2.627270 2.558104 2.582490 2.591705 2.641676 2.677602 2.586360 2.629629 2.646212 2.686432 2.663054 2.571108 2.591964 2.606441 2.568782 2.562130 2.559109 2.572181 2.578436 2.586549 2.624815 2.877973 2.668671 2.726188 2.902740 2.775635 2.827110 3.691764 4.044116 4.955088 2.860909 5.193429 11.472042 11.512276 11.505889 25.462183 57.406081 57.401839 57.390584 57.417495 57.417596 57.415713 57.412335 57.407807 57.402432 57.395656 57.387491 57.380568 57.376460 57.374003 57.374069 57.371432 105.851394 105.848112 105.844609 431.469323 1.190712408748D+03 PT4992.800S 2018-03-25T18:58:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74223 1.22733 0.95369 1.02686 1.02559 0.23873 1.83203 1.82965 1.83365 0.16468 0.16573 0.16459 0.59665 0.55848 0.59834 0.33844 0.25495 0.12306 1.13233 0.85942 0.93032 0.95309 1.31115 1.04606 1.09056 0.52323 0.29847 0.35101 1.13232 0.85945 0.92871 0.95316 0.99076 1.30109 1.15607 0.23102 0.52132 0.45767 1.13252 0.85915 0.95503 0.99573 1.17838 1.17216 1.05240 0.47529 0.45975 0.34306 1.17429 0.81419 0.72375 0.61293 0.86704 0.90472 0.88977 0.05159 0.19525 0.16264 1.17429 0.81419 0.72383 0.61203 0.86760 0.90460 0.88911 0.05181 0.19596 0.16287 1.17429 0.81420 0.72383 0.61258 0.86685 0.90541 0.88937 0.05109 0.19536 0.16191 1.17429 0.81419 0.72383 0.61202 0.86755 0.90439 0.88934 0.05142 0.19585 0.16300 1.17429 0.81420 0.72364 0.61510 0.86517 0.90590 0.89131 0.05118 0.18980 0.15972 1.17429 0.81420 0.72394 0.61145 0.86779 0.90437 0.88905 0.05167 0.19549 0.16289 1.17429 0.81419 0.72380 0.61559 0.86240 0.90787 0.88954 0.04260 0.18691 0.15446 1.17429 0.81420 0.72397 0.61137 0.86757 0.90436 0.88922 0.05035 0.19440 0.16255 1.17426 0.81424 0.71913 0.62693 0.85046 0.91499 0.90200 0.02282 0.16462 0.14818 1.17429 0.81420 0.72432 0.61033 0.86776 0.90447 0.88917 0.04816 0.18923 0.16012 1.17420 0.81420 0.70666 0.78437 0.86489 0.92828 0.91433 0.11439 0.27817 0.20439 1.17430 0.81422 0.72533 0.60500 0.86625 0.90441 0.88894 0.04033 0.18521 0.15620 1.17429 0.81427 0.72487 0.59908 0.86151 0.90667 0.89184 0.04999 0.18137 0.15619 1.17423 0.81433 0.72649 0.67252 0.89415 0.91530 0.90920 0.17441 0.22183 0.20776 1.17431 0.81436 0.74829 0.67170 0.97304 0.90822 0.77269 0.18583 0.18164 0.09091 1.17432 0.81436 0.74774 0.66734 0.70215 0.97694 0.97051 0.05828 0.19504 0.19507 0.51525 0.28399 0.51544 0.28551 0.51548 0.28540 0.51560 0.28624 0.51556 0.28661 0.51530 0.28481 0.51543 0.28520 0.51552 0.28587 0.51442 0.28276 0.51503 0.28630 0.51550 0.28618 0.51556 0.28659 0.51539 0.29022 0.51474 0.28408 0.51538 0.28706 0.51543 0.28742 0.50927 0.25454 0.51124 0.27299 0.51529 0.29037 0.51526 0.29011 0.50218 0.21428 0.50437 0.23556 0.51507 0.29296 0.51510 0.29318 0.51512 0.28851 0.51510 0.28834 0.51520 0.27177 0.51517 0.27162 0.51581 0.26632 0.51256 0.24299 0.51203 0.24075 0.51806 0.26220 0.51410 0.25245 0.51654 0.25699 0.50980 0.23267 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 P O O O 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 H 1.325316 -0.495647 -0.531572 -0.623473 -0.396178 -0.396286 -0.394879 -0.395888 -0.390315 -0.395141 -0.371678 -0.392283 -0.337633 -0.382042 -0.783876 -0.360200 -0.360069 -0.710220 -0.520990 -0.501758 0.200758 0.199042 0.199120 0.198158 0.197832 0.199895 0.199371 0.198610 0.202815 0.198669 0.198321 0.197845 0.194385 0.201180 0.197559 0.197152 0.236191 0.215762 0.194341 0.194628 0.283544 0.260066 0.191967 0.191719 0.196368 0.196556 0.213038 0.213205 0.217863 0.244448 0.247218 0.219739 0.233449 0.226474 0.257523 0.00000 -9.94631 -9.92705 -9.90883 -9.89920 -9.89188 -9.88894 -9.88627 -9.88503 -9.88490 -9.88386 -9.88330 -9.88278 -9.88249 -9.88219 -9.87676 -6.45130 -4.66858 -4.66776 -4.66540 -0.95467 -0.91967 -0.86720 -0.74287 -0.72865 -0.71766 -0.70116 -0.68037 -0.65810 -0.64145 -0.62922 -0.61820 -0.58906 -0.55889 -0.53301 -0.52045 -0.51270 -0.51189 -0.50622 -0.50412 -0.45487 -0.44035 -0.42881 -0.42632 -0.41749 -0.40746 -0.40409 -0.39678 -0.39433 -0.38788 -0.38304 -0.38052 -0.37452 -0.37009 -0.36252 -0.35515 -0.35052 -0.34269 -0.33876 -0.32920 -0.31954 -0.31612 -0.31089 -0.30444 -0.30065 -0.29714 -0.28918 -0.28615 -0.28146 -0.27998 -0.27914 -0.27746 -0.27377 -0.27340 -0.26997 -0.26845 -0.25013 -0.24536 -0.24291 -0.23126 -0.22530 -0.03062 0.00656 0.03935 0.06143 0.07107 0.07521 0.08549 0.08659 0.08673 0.09139 0.09450 0.09747 0.10750 0.11007 0.11993 0.12289 0.12520 0.12857 0.13766 0.14344 0.14500 0.14756 0.15104 0.15357 0.15581 0.15922 0.16162 0.16349 0.16823 0.17197 0.17605 0.17792 0.18101 0.18191 0.18262 0.18812 0.19140 0.19175 0.19343 0.19680 0.20008 0.20177 0.20298 0.20831 0.21524 0.21878 0.22450 0.22863 0.23333 0.23651 0.23786 0.24751 0.25061 0.25580 0.25657 0.26816 0.27241 0.27588 0.27840 0.28153 0.28681 0.29760 0.30139 0.30665 0.30681 0.30949 0.31111 0.31391 0.32264 0.32621 0.33415 0.34040 0.34388 0.35784 0.36256 0.36815 0.37384 0.38840 0.39013 0.39556 0.40563 0.42056 0.43282 0.43931 0.44290 0.44951 0.46455 0.46872 0.48074 0.48718 0.49833 0.50111 0.50362 0.51295 0.51805 0.52320 0.53245 0.54484 0.55326 0.55519 0.55976 0.58128 0.62166 0.63910 0.65916 0.67720 0.70877 0.72828 0.75584 0.77610 0.79819 0.80863 0.82693 0.83533 0.84046 0.85966 0.87997 0.88675 0.90697 0.92589 0.93662 0.93838 0.94840 0.95599 0.96399 0.97023 0.97806 0.99207 0.99698 0.99719 1.00065 1.01018 1.02188 1.02590 1.02967 1.03760 1.05688 1.06479 1.08204 1.08577 1.08701 1.09446 1.10199 1.11300 1.11482 1.12151 1.14044 1.14139 1.15274 1.16230 1.16471 1.17269 1.17581 1.18136 1.18229 1.18552 1.19485 1.21807 1.23381 1.26219 1.32191 1.35158 1.38535 1.44738 1.50830 1.51984 1.57310 1.57500 1.71002 4.66077 4.72520 4.78433 6.28152 22.47916 22.48619 22.50862 22.51919 22.55283 22.57510 22.59416 22.61270 22.63082 22.64739 22.66140 22.67301 22.68262 22.69067 22.69470 22.69620 41.44611 41.49930 41.54175 166.64951 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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0.61184 0.85858 0.90804 0.88243 0.03967 0.19061 0.14883 1.17431 0.81428 0.72449 0.60697 0.85300 0.91068 0.88480 0.04906 0.18910 0.15006 1.17427 0.81436 0.72498 0.68411 0.88493 0.91267 0.90078 0.17097 0.22730 0.20227 1.17437 0.81440 0.74837 0.67301 0.96291 0.91472 0.74784 0.19168 0.18798 0.08217 1.17438 0.81441 0.74871 0.67227 0.70187 0.95919 0.96197 0.06273 0.19636 0.19154 0.51381 0.29031 0.51388 0.29134 0.51390 0.29258 0.51400 0.29233 0.51395 0.29263 0.51383 0.29153 0.51390 0.29189 0.51390 0.29213 0.51340 0.28613 0.51361 0.28975 0.51387 0.29350 0.51396 0.29299 0.51357 0.29531 0.51335 0.28962 0.51381 0.29407 0.51380 0.29406 0.51049 0.25699 0.51138 0.27062 0.51373 0.29691 0.51366 0.29730 0.50452 0.20586 0.50568 0.23259 0.51356 0.29875 0.51354 0.29869 0.51423 0.29104 0.51419 0.29125 0.51095 0.27939 0.51097 0.27926 0.51143 0.27368 0.51149 0.24281 0.51055 0.25064 0.51368 0.27439 0.51236 0.25258 0.51320 0.26133 0.50814 0.23752 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 P O O O 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 H 1.290319 -0.494912 -0.530649 -0.624732 -0.386887 -0.386308 -0.384872 -0.386170 -0.387267 -0.384822 -0.361756 -0.382166 -0.314015 -0.372795 -0.805205 -0.353416 -0.356751 -0.696636 -0.497457 -0.483428 0.195877 0.194783 0.193529 0.193670 0.193415 0.194634 0.194215 0.193963 0.200472 0.196640 0.192627 0.193050 0.191126 0.197024 0.192123 0.192141 0.232521 0.217991 0.189362 0.189036 0.289625 0.261726 0.187683 0.187766 0.194727 0.194561 0.209660 0.209770 0.214889 0.245705 0.238808 0.211927 0.235061 0.225476 0.254341 0.00000 -4.50065966e-01 -1.53563384e-01 -1.66231518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1440 -0.3903 -4.2252 4.3947 -138.8342 -131.9343 -144.1167 -2.6482 -28.8563 3.3436 -0.5391 6.3608 -5.8216 -2.6482 -28.8563 3.3436 103.5684 -29.1429 -8.3213 -0.9059 -7.2080 -204.3349 -71.2255 -16.8317 -6.6747 11.0456 -34104.7686 -638.8641 -603.8225 -174.7053 -1202.0886 -297.2558 -11.4450 -20.4007 -16.7959 -5879.1687 -6509.9783 -213.7788 134.8880 -38.0877 -152.5363 0 -1196.3798276 3.005E-9 8.915E-6 -0.4008278,4.7290766,-4.3282488,-1.968895,-21.4539665,2.4859018 C01 [X(C16H35O3P1)] -0.450066 -0.1535634 -1.6623152 @ 0.000001435 0.000043759 0.000039053 -0.000010707 -0.000016008 0.000030480 -0.000002694 -0.000017615 -0.000015834 -0.000016314 -0.000006740 -0.000036126 0.000001264 0.000003087 -0.000002187 -0.000001151 -0.000001873 0.000000907 -0.000003695 -0.000002157 0.000001058 -0.000001264 0.000003856 -0.000003269 0.000004896 0.000001468 -0.000002095 0.000000975 -0.000001571 0.000003096 -0.000001317 -0.000001577 0.000004925 -0.000001470 0.000002956 -0.000004977 -0.000010110 -0.000001767 0.000003583 0.000001568 -0.000001013 0.000005439 0.000005074 0.000001943 0.000009396 -0.000002163 0.000004034 -0.000007578 0.000002455 0.000001559 0.000002616 -0.000001842 0.000003920 -0.000002284 0.000002777 -0.000032948 -0.000045468 0.000028726 0.000020257 0.000005122 -0.000000931 0.000004796 0.000000759 0.000001524 -0.000001067 0.000001317 0.000001380 0.000001250 -0.000003670 -0.000001188 -0.000003161 0.000000317 -0.000000555 -0.000003478 -0.000001419 0.000001206 -0.000000343 -0.000002482 0.000000271 0.000005765 -0.000000003 0.000000554 -0.000000836 0.000001400 -0.000001615 0.000002839 0.000000629 0.000000804 -0.000002237 0.000001155 0.000001087 0.000001961 -0.000003465 -0.000001248 -0.000002440 -0.000000301 -0.000000094 -0.000004501 -0.000002409 0.000000451 -0.000000181 -0.000002859 0.000000486 0.000006085 -0.000000257 0.000000618 -0.000000309 0.000001754 0.000001048 0.000001033 -0.000001760 0.000003031 0.000000583 0.000003425 -0.000001195 -0.000001875 -0.000001076 -0.000000536 0.000002635 -0.000003307 0.000004770 -0.000003781 -0.000000292 -0.000002576 -0.000006836 -0.000002885 0.000000753 0.000006618 0.000000154 0.000002043 0.000000798 0.000001891 -0.000001247 -0.000000660 -0.000000410 -0.000000357 0.000003182 -0.000004138 0.000000327 -0.000000726 0.000002732 0.000000595 0.000008667 0.000001806 -0.000002805 0.000003351 -0.000004132 0.000004971 -0.000001114 0.000008986 0.000001819 0.000001761 0.000006830 -0.000005559 -0.000004669 0.000016718 0.000000227 -0.000006127 -0.000003293 -0.000002057 -0.000005912 0.000002226 -0.000002445 -0.000004645 0.000000203 271.14316099999985 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278137 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C16H35O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.14316099999985 0 1 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14103.inp" -scrdir="/scratch/" chk=000278137-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 000278137 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 31 16 16 16 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 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000054 0.109963 0.023348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.965448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.9987628779 278 632 278 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C16H35O3P 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 0 271.14316099999985 AuxInfo=1/0/N:18,19,20,17,16,14,12,10,8,6,5,7,9,11,13,15,4,2,3,1/E:(2,3)(18,19)/CRV:17.1,20.4/rA:55P4OOO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s17;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4721476 0.0374514 0.0373074 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= 18915 NPrTT= 91475 LenC2= 12125 LenP2D= 36453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.09D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 241 241 241 241 241 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.64064519574 -1195.42787999006 0.212765205679 -1195.88705365624 -0.459173666177 -1194.48835067608 1.398702980156 -1196.32804496121 -1.839694285135 -1196.36922038878 -0.041175427561 -1196.37852237560 -0.009301986823 -1196.37978877957 -0.001266403975 -1196.37991474235 -0.000125962775 -1196.37992180924 -0.000007066892 -1196.37968508350 0.000236725744 -1196.37968175877 0.000003324730 -1196.37968567943 -0.000003920664 -1196.37968569529 -0.000000015857 -1196.37968574537 -0.000000050082 -1196.37968574782 -0.000000002448 -1196.37968574790 -0.000000000079 -1196.37968574791 -0.000000000011 -1196.37968575 18 1.190712915628e+03 -5.939723465480e+03 1.983632101226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762877187. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.90D+02 3.04D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.46D+01 1.42D+00. 165 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 8.39D-02 4.94D-02. 163 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.04D-05 3.54D-04. 61 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.03D-09 2.76D-06. 5 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.19D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 724 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.608 2.567 179.006 2.675 -2.135 175.609 318.432 3.373 322.115 0.979 -14.805 324.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3761.400S 2018-03-25T19:14:42.000+02:00 -76.47983 -18.78621 -18.78161 -18.73304 -9.95138 -9.94630 -9.92705 -9.90884 -9.89920 -9.89188 -9.88894 -9.88627 -9.88503 -9.88490 -9.88385 -9.88330 -9.88278 -9.88249 -9.88218 -9.87676 -6.45128 -4.66856 -4.66775 -4.66539 -0.95466 -0.91967 -0.86719 -0.74287 -0.72864 -0.71766 -0.70116 -0.68037 -0.65810 -0.64145 -0.62922 -0.61819 -0.58906 -0.55889 -0.53301 -0.52045 -0.51270 -0.51189 -0.50621 -0.50412 -0.45486 -0.44035 -0.42881 -0.42631 -0.41749 -0.40745 -0.40409 -0.39678 -0.39433 -0.38787 -0.38304 -0.38052 -0.37452 -0.37008 -0.36252 -0.35515 -0.35052 -0.34268 -0.33876 -0.32919 -0.31954 -0.31611 -0.31089 -0.30444 -0.30064 -0.29713 -0.28918 -0.28615 -0.28145 -0.27999 -0.27913 -0.27746 -0.27377 -0.27340 -0.26997 -0.26845 -0.25013 -0.24535 -0.24290 -0.23125 -0.22529 -0.03060 0.00658 0.03937 0.06145 0.07108 0.07521 0.08549 0.08660 0.08673 0.09139 0.09450 0.09749 0.10750 0.11007 0.11994 0.12289 0.12520 0.12857 0.13766 0.14345 0.14500 0.14756 0.15104 0.15357 0.15582 0.15922 0.16164 0.16349 0.16823 0.17198 0.17606 0.17792 0.18102 0.18191 0.18262 0.18812 0.19140 0.19175 0.19343 0.19680 0.20009 0.20177 0.20298 0.20832 0.21524 0.21878 0.22450 0.22863 0.23335 0.23651 0.23786 0.24751 0.25062 0.25581 0.25659 0.26817 0.27241 0.27588 0.27845 0.28153 0.28680 0.29760 0.30138 0.30665 0.30681 0.30949 0.31111 0.31391 0.32264 0.32620 0.33415 0.34040 0.34388 0.35785 0.36256 0.36815 0.37384 0.38840 0.39013 0.39556 0.40563 0.42056 0.43282 0.43931 0.44292 0.44952 0.46455 0.46873 0.48074 0.48718 0.49836 0.50121 0.50365 0.51295 0.51805 0.52320 0.53246 0.54488 0.55328 0.55520 0.55976 0.58129 0.62167 0.63912 0.65919 0.67722 0.70878 0.72828 0.75585 0.77612 0.79819 0.80868 0.82694 0.83534 0.84047 0.85967 0.87997 0.88676 0.90698 0.92590 0.93663 0.93838 0.94840 0.95600 0.96400 0.97023 0.97806 0.99208 0.99698 0.99719 1.00066 1.01022 1.02189 1.02591 1.02968 1.03760 1.05688 1.06478 1.08204 1.08577 1.08700 1.09446 1.10200 1.11300 1.11482 1.12150 1.14043 1.14139 1.15274 1.16231 1.16471 1.17269 1.17581 1.18136 1.18230 1.18552 1.19485 1.21808 1.23382 1.26220 1.32191 1.35158 1.38536 1.44739 1.50830 1.51984 1.57312 1.57501 1.71007 4.66078 4.72521 4.78436 6.28154 22.47917 22.48619 22.50863 22.51919 22.55283 22.57510 22.59416 22.61270 22.63082 22.64739 22.66140 22.67301 22.68262 22.69067 22.69471 22.69620 41.44613 41.49931 41.54177 166.64953 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 P O O O 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 H 1.290723 -0.494968 -0.530798 -0.624844 -0.386838 -0.386266 -0.384855 -0.386147 -0.387203 -0.384803 -0.361828 -0.382157 -0.313989 -0.372802 -0.805347 -0.353382 -0.356772 -0.696615 -0.497294 -0.483300 0.195856 0.194758 0.193508 0.193656 0.193407 0.194623 0.194206 0.193943 0.200455 0.196623 0.192613 0.193047 0.191150 0.197041 0.192124 0.192130 0.232526 0.217966 0.189369 0.189031 0.289634 0.261719 0.187682 0.187756 0.194730 0.194560 0.209651 0.209763 0.214885 0.245669 0.238746 0.211895 0.235047 0.225440 0.254276 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 P O O O C C C C C C C C C C C C C C C C 1.290723 -0.494968 -0.530798 -0.624844 0.003776 0.000898 0.003175 0.002002 0.009875 0.000857 0.026362 0.002097 0.136503 0.005598 -0.253994 0.022056 0.032519 -0.062316 0.199017 0.231463 0.00000 4.43702610e-01 7.04931551e-01 -1.51495310e+00 2.80607718e+02 2.56686233e+00 1.79006443e+02 2.67485418e+00 -2.13547109e+00 1.75609267e+02 -30.3859 -11.9916 -4.5524 -1.6294 -0.0015 0.0011 0.0016 10.8373 15.6022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.3083 2.7355 15.4420 21.3900 41.9090 42.8366 45.2109 50.8652 64.2684 68.6848 74.7340 77.9180 84.4004 103.8325 108.1605 111.5355 125.7510 128.6266 132.1209 138.8392 148.8752 153.3910 175.2059 184.9223 207.1595 225.7699 235.8472 242.7870 269.4672 315.4984 339.5408 348.0001 372.8500 418.6756 432.2175 461.5037 493.1343 500.8965 578.8817 652.0790 718.5325 720.7121 723.6857 730.7161 738.5804 743.7360 761.5811 787.3040 822.3538 864.4369 886.9074 909.6631 954.4736 964.6571 971.2962 974.7622 983.1853 995.7299 1000.5594 1019.6244 1028.0108 1035.2951 1042.9575 1050.6130 1066.9129 1076.6927 1078.5980 1081.1667 1082.0125 1087.9358 1098.7575 1109.4536 1114.7261 1122.9776 1126.9860 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