Gaussian 09 GINC-KIMIK2097 CBGUSER 000123790 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2442999999998 0 1 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22472.inp" -scrdir="/scratch/" chk=000123790.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123790 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 22 23 23 25 26 26 26 9 45 10 46 24 5 8 9 14 6 11 27 7 15 28 10 13 29 10 30 31 12 20 32 12 33 34 35 36 16 18 19 37 38 39 17 40 17 21 22 41 42 43 23 44 25 24 47 48 49 50 24 51 26 52 53 54 1.4219 0.9727 1.4188 0.9722 1.2264 1.5487 1.5462 1.5621 1.5594 1.5358 1.5276 1.1021 1.5649 1.5083 1.0953 1.5554 1.5714 1.1047 1.5489 1.096 1.0969 1.5524 1.4766 1.0965 1.5437 1.0949 1.0958 1.0967 1.0968 1.5461 1.5481 1.5203 1.0944 1.0963 1.0918 1.3466 1.0874 1.473 1.3456 1.5067 1.0944 1.0949 1.0982 1.3357 1.0877 1.2009 1.4788 1.0847 1.0959 1.0951 1.0955 1.4722 1.0837 1.4622 1.0942 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 15 6 6 6 10 10 13 4 4 4 10 10 30 1 1 1 4 4 12 2 2 2 7 7 8 5 5 5 12 12 33 9 9 9 11 11 35 7 7 7 16 16 18 4 4 4 37 37 38 6 6 17 13 13 17 15 15 16 13 13 13 41 41 42 13 13 23 16 16 24 17 17 17 48 48 49 19 19 24 3 3 21 25 25 25 52 52 53 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 45 46 8 9 14 9 14 14 6 11 27 11 27 27 7 15 28 15 28 28 10 13 29 13 29 29 10 30 31 30 31 31 4 12 20 12 20 20 7 8 32 8 32 32 12 33 34 33 34 34 11 35 36 35 36 36 16 18 19 18 19 19 37 38 39 38 39 39 17 40 40 17 21 21 16 22 22 41 42 43 42 43 43 23 44 44 24 47 47 48 49 50 49 50 50 24 51 51 21 23 23 52 53 54 53 54 54 107.9653 107.8445 108.7348 100.1762 113.8725 116.7831 109.2041 108.0104 112.5182 103.1362 109.011 119.6134 106.266 105.8393 107.6143 113.0654 109.0411 111.6303 109.6868 105.7592 111.3353 110.5492 106.5177 117.816 104.0266 105.6102 113.5076 110.0524 109.6934 106.5229 110.1668 106.6337 111.5619 110.5578 108.161 102.977 113.5666 109.9603 113.8145 110.4614 105.5804 112.3954 108.0726 105.9432 104.5382 111.8985 111.5562 110.9667 110.3641 107.5545 106.8026 111.5234 112.1391 109.7692 110.2183 106.4148 106.3334 114.4543 110.9396 108.2235 111.6476 105.3161 112.8889 110.6249 112.8622 106.9845 106.3067 106.7816 124.611 116.4728 118.8814 116.3797 122.1539 121.4273 121.005 119.6635 119.3162 113.0053 112.0036 111.0467 107.2688 106.4853 106.6531 125.2416 117.6656 116.9989 122.0729 122.809 115.0658 112.0391 110.8689 110.7811 107.098 106.897 108.9846 120.2503 121.4548 118.2815 121.0888 121.053 117.8448 110.8024 110.8434 110.8325 108.0821 108.0754 108.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A108 A109 A110 A111 9 20 9 20 20 25 20 25 25 26 25 26 3 3 3 3 -1 -1 -2 -2 179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0017 180.0264 180.0064 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 45 45 45 46 46 46 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 13 13 13 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 4 4 4 20 20 20 1 1 1 4 4 4 12 12 12 5 5 5 33 33 33 34 34 34 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 16 16 18 18 6 6 40 40 13 13 21 21 13 13 17 17 15 15 15 16 16 16 13 13 44 44 16 16 47 47 19 19 51 51 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 12 20 7 8 32 6 11 27 6 11 27 6 11 27 10 30 31 10 30 31 10 30 31 1 12 20 1 12 20 1 12 20 37 38 39 37 38 39 37 38 39 7 15 28 7 15 28 7 15 28 12 33 34 12 33 34 12 33 34 10 13 29 10 13 29 10 13 29 17 40 17 40 17 40 2 8 32 2 8 32 2 8 32 16 18 19 16 18 19 16 18 19 2 7 32 2 7 32 2 7 32 11 35 36 11 35 36 11 35 36 52 53 54 52 53 54 52 53 54 9 35 36 9 35 36 9 35 36 17 21 17 21 17 21 41 42 43 41 42 43 41 42 43 23 44 23 44 23 44 16 22 16 22 15 22 15 22 24 47 24 47 48 49 50 48 49 50 24 51 24 51 3 23 3 23 3 21 3 21 -59.4182 -173.3768 66.1774 -177.6671 54.803 -59.3017 -59.7 170.0552 57.9164 177.3225 47.0776 -65.0611 62.3009 -67.944 179.9173 52.133 -67.1366 175.8435 164.4777 45.2081 -71.8118 -72.6633 168.0671 51.0472 -159.5511 -40.9615 77.9012 83.3104 -158.1 -39.2373 -40.1635 78.4261 -162.7113 64.3058 -175.8466 -56.2763 -173.9528 -54.1052 65.4651 -46.0011 73.8465 -166.5831 62.4523 -173.7992 -56.4609 -176.3071 -52.5586 64.7797 -56.777 66.9716 -175.6901 -34.6502 -154.8257 84.6232 -160.4532 79.3713 -41.1799 79.8008 -40.3747 -160.9258 -57.4094 169.6354 55.3732 177.9734 45.0182 -69.244 61.0895 -71.8658 173.872 -135.1366 47.0401 -13.625 168.5516 105.6142 -72.2092 -74.1766 52.3469 168.8969 55.032 -178.4445 -61.8945 171.481 -61.9955 54.5545 -61.0548 58.3688 177.3623 169.3703 -71.2061 47.7874 53.7795 173.2031 -67.8034 78.2071 -50.1001 -167.9184 -160.5243 71.1686 -46.6498 -45.2449 -173.5521 68.6296 139.8069 19.8802 -99.3557 20.518 -99.4086 141.3554 -100.8283 139.245 20.0091 -120.3864 -0.3831 119.6413 4.0322 124.0354 -115.9401 118.7965 -121.2002 -1.1758 8.4889 129.5383 -113.5655 129.2857 -109.6649 7.2313 -111.5859 9.4635 126.3597 47.9724 -129.7803 -75.4386 106.8087 169.1025 -8.6503 -56.4303 64.8628 -176.0146 61.9278 -176.7792 -57.6565 -178.5444 -57.2513 61.8713 126.3271 -57.3132 7.9136 -175.7268 -109.315 67.0446 -0.5669 -179.1333 177.2079 -1.3584 -18.2036 160.3677 159.5668 -21.8619 2.7437 179.9839 -174.8969 2.3433 7.5486 -112.0412 126.8239 -171.0421 69.3681 -51.7668 -1.0186 177.6271 -177.4 1.2457 -176.4258 4.8923 6.1347 -172.5472 175.5176 -5.8 -3.1705 175.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19832 LenP2D= 62053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.87D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00223 0.00235 0.00249 0.00306 0.00464 0.00585 0.00624 0.00713 0.00739 0.01006 0.01187 0.01302 0.01401 0.01431 0.01619 0.01643 0.01753 0.01807 0.01903 0.02086 0.02194 0.02551 0.02623 0.03311 0.03369 0.03452 0.03499 0.03671 0.03699 0.03841 0.03856 0.04099 0.04427 0.04476 0.04635 0.04772 0.04924 0.04981 0.05050 0.05202 0.05264 0.05329 0.05472 0.05546 0.05581 0.05630 0.05650 0.05685 0.05813 0.05985 0.06514 0.06616 0.06961 0.07074 0.07147 0.07166 0.07285 0.07341 0.07999 0.08459 0.08686 0.09172 0.09846 0.10313 0.10812 0.11666 0.11951 0.13306 0.13773 0.15069 0.15562 0.15807 0.15916 0.15974 0.15990 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16017 0.16052 0.16105 0.16218 0.16301 0.16463 0.16611 0.16767 0.17248 0.17688 0.18923 0.20115 0.21324 0.21922 0.22628 0.23547 0.23776 0.24632 0.24915 0.25000 0.25817 0.26216 0.26755 0.26859 0.27005 0.27121 0.27891 0.28132 0.28687 0.28869 0.29609 0.30901 0.31286 0.31744 0.32780 0.33344 0.33474 0.33892 0.33956 0.34033 0.34053 0.34081 0.34097 0.34109 0.34155 0.34159 0.34168 0.34193 0.34224 0.34251 0.34265 0.34312 0.34341 0.34348 0.34416 0.34435 0.34635 0.34804 0.35011 0.35030 0.35127 0.35389 0.35522 0.36586 0.36927 0.40506 0.42324 0.52349 0.52845 0.52948 0.53355 0.58109 0.87141 1.04785 RFO step: Lambda=-1.85049658D-06. 1 2 3 0.00122233 0.00000278 0.00000000 0.00000278 0.00000027 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.80718 1.87354 2.80330 1.87253 2.41714 2.94787 2.92148 3.00401 2.93175 2.92441 2.93418 2.10256 2.94211 2.86022 2.10048 2.92527 2.98282 2.10373 2.94091 2.09464 2.10094 2.96824 2.79430 2.10158 2.95772 2.08565 2.09080 2.08538 2.08246 2.89973 2.97698 2.86261 2.08450 2.08652 2.08193 2.59367 2.07688 2.79849 2.60219 2.87124 2.08445 2.07995 2.08641 2.57610 2.07538 2.33489 2.78687 2.07130 2.08482 2.09165 2.09015 2.80262 2.07190 2.77927 2.08921 2.08944 2.08921 1.89215 1.89118 1.90182 1.73457 1.97465 2.02578 1.93187 1.88924 1.95292 1.81647 1.86132 2.09692 1.85806 1.86495 1.88165 1.96770 1.88152 1.92821 1.90829 1.89535 1.97829 1.93027 1.84819 2.03923 1.81165 1.83536 1.98909 1.90313 1.93725 1.87315 1.89707 1.85864 1.97771 1.86667 1.90575 1.79050 1.96632 1.95268 1.90009 1.96740 1.88133 1.95729 1.88677 1.86758 1.81723 1.94950 1.93630 1.95159 1.93758 1.87290 1.86442 1.87160 1.93281 1.95585 1.96156 1.87620 1.85351 1.96535 1.95325 1.88072 1.96943 1.84262 1.95951 1.91278 1.93435 1.86085 1.90025 1.89363 2.18128 2.03189 2.06975 2.03441 2.11706 2.13146 2.09541 2.10789 2.07973 1.93489 1.91781 1.90872 1.90152 1.88541 1.91517 2.16365 2.01638 2.09831 2.14856 2.12197 2.01153 1.93429 1.94636 1.94506 1.87877 1.88942 1.86691 2.11958 2.13073 2.03268 2.12588 2.12445 2.03277 1.94541 1.93778 1.93862 1.87989 1.88065 1.87863 3.18130 3.14736 3.13638 3.15499 -1.61158 2.71158 0.59555 2.96649 0.78310 -1.27402 -1.04387 2.94938 0.98127 3.11255 0.82261 -1.14550 1.11302 -1.17692 3.13816 0.91305 -1.17920 3.06180 2.85218 0.75993 -1.28226 -1.26906 2.92187 0.87968 -2.75603 -0.75007 1.35247 1.49231 -2.78491 -0.68237 -0.69157 1.31440 -2.86625 0.96614 3.03058 -1.16311 3.10641 -1.11234 0.97715 -0.93839 1.12605 -3.06765 1.06987 -3.08027 -0.98847 -3.07626 -0.94321 1.14860 -0.95725 1.17580 -3.01558 -0.57083 -2.67978 1.51460 -2.77289 1.40134 -0.68747 1.39467 -0.71428 -2.80309 -0.97896 2.97530 0.99577 -3.13619 0.81808 -1.16145 1.06205 -1.26687 3.03678 -2.34268 0.77399 -0.23605 2.88061 1.85669 -1.30982 -1.31310 0.87618 2.93088 0.96244 -3.13146 -1.07677 2.97336 -1.12054 0.93415 -1.10696 0.94745 3.02002 2.87841 -1.35037 0.72220 0.88071 2.93513 -1.27549 1.30800 -0.84390 -2.90999 -2.86613 1.26516 -0.80093 -0.86246 -3.01436 1.20273 2.50412 0.40434 -1.63783 0.41892 -1.68086 2.56015 -1.69302 2.49039 0.44822 -2.12919 -0.02735 2.04999 0.08719 2.18904 -2.01681 2.10775 -2.07359 0.00375 0.08416 2.12905 -2.03901 2.19171 -2.04657 0.06854 -2.00040 0.04449 2.15961 0.83026 -2.33468 -1.27961 1.83863 2.97630 -0.18864 -1.06872 1.03419 3.13739 0.96957 3.07247 -1.10751 3.07831 -1.10197 1.00124 2.24948 -0.99776 0.16005 -3.08720 -1.88980 1.14614 -0.05008 3.07256 3.11694 -0.04361 -0.27793 2.88232 2.88722 -0.23572 0.10979 -3.08525 -3.05646 0.03168 0.08978 -2.00300 2.19518 -3.07061 1.11980 -0.96521 -0.04692 3.07252 -3.07816 0.04128 -3.13821 0.01684 0.05372 -3.07441 3.10484 -0.05020 -0.01579 3.11236 -0.00004 -0.00010 -0.00004 -0.00016 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-0.00025 -0.00013 -0.00001 -0.00014 0.00021 -0.00018 -0.00003 -0.00025 -0.00009 -0.00009 0.00003 -0.00011 0.00010 -0.00013 -0.00004 -0.00015 -0.00006 0.00006 0.00004 -0.00005 -0.00007 0.00010 -0.00005 0.00001 -0.00008 -0.00006 0.00007 -0.00005 -0.00010 -0.00012 -0.00009 -0.00011 0.00001 -0.00008 -0.00011 -0.00014 -0.00010 -0.00008 -0.00010 -0.00005 0.00021 0.00008 -0.00010 0.00008 -0.00035 0.00018 -0.00020 0.00040 -0.00022 0.00002 0.00008 -0.00026 0.00029 0.00013 0.00013 -0.00005 -0.00021 0.00016 -0.00018 0.00014 -0.00009 0.00041 -0.00021 0.00037 -0.00025 -0.00039 -0.00020 0.00037 -0.00009 -0.00002 -0.00005 0.00000 0.00004 0.00006 -0.00012 -0.00018 0.00024 -0.00006 0.00021 -0.00022 0.00028 -0.00026 0.00010 -0.00008 0.00008 0.00009 -0.00006 0.00012 -0.00022 -0.00001 0.00008 0.00038 -0.00022 0.00006 -0.00027 0.00000 -0.00009 0.00043 -0.00027 0.00010 -0.00019 0.00005 -0.00002 -0.00010 -0.00028 -0.00002 0.00021 0.00023 0.00000 0.00004 -0.00005 0.00011 0.00005 -0.00016 0.00013 -0.00001 -0.00012 0.00027 -0.00014 0.00005 0.00018 -0.00019 -0.00019 0.00008 -0.00010 0.00005 -0.00007 0.00001 0.00007 0.00008 -0.00017 0.00022 -0.00005 -0.00016 0.00007 -0.00007 0.00009 -0.00003 0.00002 -0.00013 0.00002 0.00001 -0.00008 0.00004 -0.00004 0.00015 -0.00008 -0.00048 -0.00094 -0.00013 -0.00006 -0.00761 -0.00745 -0.00734 0.00233 0.00266 0.00271 -0.00030 0.00017 -0.00002 -0.00051 -0.00004 -0.00023 -0.00088 -0.00041 -0.00060 0.00095 0.00084 0.00066 0.00109 0.00098 0.00080 0.00160 0.00149 0.00132 0.00014 0.00012 0.00006 0.00012 0.00010 0.00005 -0.00007 -0.00009 -0.00015 -0.00086 -0.00096 -0.00092 -0.00139 -0.00150 -0.00145 -0.00101 -0.00111 -0.00107 -0.00015 0.00011 0.00010 -0.00055 -0.00030 -0.00030 -0.00030 -0.00004 -0.00005 0.00001 -0.00024 -0.00024 0.00049 0.00024 0.00024 0.00016 -0.00009 -0.00009 0.00001 -0.00082 -0.00045 -0.00010 -0.00094 -0.00057 -0.00026 -0.00109 -0.00072 0.00045 0.00024 0.00069 0.00048 0.00065 0.00044 0.00069 0.00038 0.00019 0.00158 0.00127 0.00108 0.00113 0.00082 0.00062 0.00072 0.00101 0.00118 0.00008 0.00038 0.00055 0.00046 0.00076 0.00093 -0.00099 -0.00090 -0.00082 -0.00066 -0.00057 -0.00049 -0.00069 -0.00060 -0.00052 -0.00011 -0.00042 -0.00053 -0.00010 -0.00041 -0.00051 -0.00025 -0.00056 -0.00067 0.00069 0.00047 0.00084 0.00072 0.00051 0.00087 0.00033 0.00011 0.00048 0.00001 0.00055 0.00039 0.00023 0.00077 0.00062 0.00015 0.00069 0.00054 -0.00003 -0.00012 -0.00054 -0.00063 -0.00055 -0.00064 -0.00104 -0.00073 -0.00101 -0.00085 -0.00054 -0.00082 -0.00099 -0.00068 -0.00096 -0.00002 0.00037 0.00042 0.00082 0.00038 0.00077 0.00001 -0.00052 0.00022 -0.00031 -0.00048 0.00005 -0.00039 0.00014 -0.00079 -0.00047 -0.00089 -0.00056 0.00130 0.00141 0.00130 0.00077 0.00088 0.00077 0.00122 0.00064 0.00081 0.00023 -0.00366 0.00239 -0.00397 0.00209 0.00346 -0.00258 0.00401 -0.00204 2.80697 1.87342 2.80292 1.87242 2.41717 2.94773 2.92140 3.00422 2.93152 2.92442 2.93406 2.10260 2.94218 2.86024 2.10032 2.92520 2.98336 2.10348 2.94078 2.09463 2.10080 2.96845 2.79412 2.10155 2.95747 2.08556 2.09071 2.08541 2.08235 2.89984 2.97685 2.86257 2.08435 2.08647 2.08199 2.59371 2.07683 2.79843 2.60230 2.87119 2.08445 2.07988 2.08635 2.57617 2.07532 2.33479 2.78676 2.07121 2.08470 2.09166 2.09007 2.80251 2.07177 2.77917 2.08913 2.08934 2.08915 1.89235 1.89126 1.90172 1.73465 1.97430 2.02596 1.93167 1.88964 1.95270 1.81649 1.86140 2.09666 1.85836 1.86508 1.88178 1.96765 1.88131 1.92836 1.90811 1.89549 1.97820 1.93068 1.84799 2.03960 1.81140 1.83497 1.98888 1.90350 1.93716 1.87313 1.89702 1.85864 1.97775 1.86673 1.90563 1.79033 1.96657 1.95262 1.90030 1.96718 1.88162 1.95704 1.88687 1.86750 1.81731 1.94960 1.93624 1.95171 1.93736 1.87289 1.86449 1.87199 1.93258 1.95591 1.96129 1.87620 1.85342 1.96578 1.95298 1.88081 1.96925 1.84267 1.95949 1.91267 1.93407 1.86082 1.90046 1.89386 2.18129 2.03193 2.06970 2.03453 2.11711 2.13130 2.09554 2.10787 2.07961 1.93515 1.91768 1.90877 1.90170 1.88523 1.91498 2.16374 2.01629 2.09836 2.14849 2.12197 2.01161 1.93438 1.94619 1.94528 1.87872 1.88926 1.86697 2.11951 2.13081 2.03265 2.12590 2.12432 2.03279 1.94542 1.93771 1.93866 1.87986 1.88080 1.87855 3.18082 3.14642 3.13625 3.15493 -1.61918 2.70414 0.58820 2.96882 0.78576 -1.27131 -1.04417 2.94955 0.98125 3.11204 0.82257 -1.14573 1.11214 -1.17733 3.13756 0.91400 -1.17836 3.06246 2.85327 0.76091 -1.28146 -1.26746 2.92336 0.88100 -2.75590 -0.74995 1.35253 1.49243 -2.78481 -0.68233 -0.69164 1.31431 -2.86640 0.96528 3.02962 -1.16404 3.10502 -1.11383 0.97570 -0.93940 1.12494 -3.06872 1.06972 -3.08017 -0.98836 -3.07680 -0.94350 1.14830 -0.95755 1.17576 -3.01563 -0.57082 -2.68002 1.51436 -2.77240 1.40158 -0.68723 1.39483 -0.71437 -2.80318 -0.97895 2.97448 0.99532 -3.13629 0.81714 -1.16202 1.06179 -1.26796 3.03606 -2.34223 0.77423 -0.23536 2.88110 1.85735 -1.30938 -1.31241 0.87657 2.93107 0.96402 -3.13019 -1.07569 2.97448 -1.11972 0.93478 -1.10624 0.94847 3.02120 2.87849 -1.34999 0.72275 0.88118 2.93588 -1.27457 1.30700 -0.84481 -2.91082 -2.86679 1.26459 -0.80142 -0.86316 -3.01497 1.20221 2.50401 0.40392 -1.63836 0.41882 -1.68127 2.55964 -1.69327 2.48983 0.44755 -2.12850 -0.02687 2.05083 0.08791 2.18955 -2.01594 2.10808 -2.07348 0.00423 0.08416 2.12960 -2.03862 2.19195 -2.04580 0.06916 -2.00025 0.04518 2.16015 0.83023 -2.33481 -1.28015 1.83800 2.97575 -0.18929 -1.06976 1.03346 3.13639 0.96872 3.07193 -1.10833 3.07732 -1.10265 1.00027 2.24946 -0.99739 0.16047 -3.08638 -1.88943 1.14691 -0.05006 3.07203 3.11716 -0.04393 -0.27841 2.88237 2.88683 -0.23558 0.10900 -3.08572 -3.05735 0.03112 0.09107 -2.00158 2.19647 -3.06984 1.12069 -0.96444 -0.04571 3.07315 -3.07735 0.04151 3.14131 0.01923 0.04976 -3.07232 3.10830 -0.05278 -0.01177 3.11032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000048 0.009959 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197623e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 22 23 23 25 26 26 26 9 45 10 46 24 5 8 9 14 6 11 27 7 15 28 10 13 29 10 30 31 12 20 32 12 33 34 35 36 16 18 19 37 38 39 17 40 17 21 22 41 42 43 23 44 25 24 47 48 49 50 24 51 26 52 53 54 1.4855 0.9914 1.4834 0.9909 1.2791 1.5599 1.546 1.5897 1.5514 1.5475 1.5527 1.1126 1.5569 1.5136 1.1115 1.548 1.5784 1.1132 1.5563 1.1084 1.1118 1.5707 1.4787 1.1121 1.5652 1.1037 1.1064 1.1035 1.102 1.5345 1.5753 1.5148 1.1031 1.1041 1.1017 1.3725 1.099 1.4809 1.377 1.5194 1.103 1.1007 1.1041 1.3632 1.0982 1.2356 1.4747 1.0961 1.1032 1.1069 1.1061 1.4831 1.0964 1.4707 1.1056 1.1057 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 9 10 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 15 6 6 6 10 10 13 4 4 4 10 10 30 1 1 1 4 4 12 2 2 2 7 7 8 5 5 5 12 12 33 9 9 9 11 11 35 7 7 7 16 16 18 4 4 4 37 37 38 6 6 17 13 13 17 15 15 16 13 13 13 41 41 42 13 13 23 16 16 24 17 17 17 48 48 49 19 19 24 3 3 21 25 25 25 52 52 53 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 45 46 8 9 14 9 14 14 6 11 27 11 27 27 7 15 28 15 28 28 10 13 29 13 29 29 10 30 31 30 31 31 4 12 20 12 20 20 7 8 32 8 32 32 12 33 34 33 34 34 11 35 36 35 36 36 16 18 19 18 19 19 37 38 39 38 39 39 17 40 40 17 21 21 16 22 22 41 42 43 42 43 43 23 44 44 24 47 47 48 49 50 49 50 50 24 51 51 21 23 23 52 53 54 53 54 54 108.412 108.3565 108.9663 99.3836 113.1393 116.0686 110.6881 108.2455 111.8942 104.0762 106.6459 120.1444 106.4593 106.8536 107.8105 112.7409 107.8034 110.4781 109.3368 108.5956 113.3478 110.5966 105.8936 116.8394 103.8 105.1582 113.9662 109.0411 110.9964 107.3236 108.6941 106.492 113.3145 106.9525 109.1914 102.5883 112.662 111.8803 108.8672 112.7237 107.7924 112.1447 108.1042 107.0045 104.1199 111.6983 110.942 111.8178 111.0152 107.3093 106.8233 107.235 110.7416 112.0622 112.3889 107.4983 106.1984 112.6064 111.9127 107.7571 112.8403 105.5744 112.2714 109.5942 110.8303 106.6187 108.8764 108.4972 124.9784 116.4189 118.5878 116.5633 121.2989 122.1237 120.0584 120.773 119.1598 110.8609 109.8827 109.3617 108.9488 108.0262 109.731 123.9682 115.5302 120.2245 123.1033 121.5798 115.2524 110.8269 111.518 111.4438 107.6453 108.2558 106.9659 121.4433 122.0816 116.4638 121.8041 121.722 116.4692 111.464 111.0268 111.0748 107.71 107.7534 107.6377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A108 A109 A110 9 20 9 20 25 20 25 26 25 3 3 3 -1 -1 -2 182.2753 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 180.3307 179.7014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 45 45 45 46 46 46 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 13 13 13 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 4 4 4 20 20 20 1 1 1 4 4 4 12 12 12 5 5 5 33 33 33 34 34 34 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 16 16 18 18 6 6 40 40 13 13 21 21 13 13 17 17 15 15 15 16 16 16 13 13 44 44 16 16 47 47 19 19 51 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 12 20 7 8 32 6 11 27 6 11 27 6 11 27 10 30 31 10 30 31 10 30 31 1 12 20 1 12 20 1 12 20 37 38 39 37 38 39 37 38 39 7 15 28 7 15 28 7 15 28 12 33 34 12 33 34 12 33 34 10 13 29 10 13 29 10 13 29 17 40 17 40 17 40 2 8 32 2 8 32 2 8 32 16 18 19 16 18 19 16 18 19 2 7 32 2 7 32 2 7 32 11 35 36 11 35 36 11 35 36 52 53 54 52 53 54 52 53 54 9 35 36 9 35 36 9 35 36 17 21 17 21 17 21 41 42 43 41 42 43 41 42 43 23 44 23 44 23 44 16 22 16 22 15 22 15 22 24 47 24 47 48 49 50 48 49 50 24 51 24 51 3 23 3 23 3 21 3 -92.3367 155.3623 34.1223 169.9676 44.8686 -72.996 -59.8092 168.987 56.2225 178.3359 47.1322 -65.6323 63.7713 -67.4324 179.8031 52.3141 -67.563 175.428 163.4177 43.5406 -73.4684 -72.7119 167.4109 50.4019 -157.9092 -42.9757 77.4909 85.5028 -159.5638 -39.0972 -39.6239 75.3095 -164.2239 55.3556 173.6395 -66.6416 177.984 -63.7321 55.9868 -53.766 64.5179 -175.7632 61.2988 -176.4866 -56.6349 -176.2564 -54.0418 65.8099 -54.8463 67.3684 -172.78 -32.7061 -153.5404 86.78 -158.875 80.2908 -39.3889 79.9088 -40.9254 -160.6051 -56.0904 170.4724 57.0535 -179.6903 46.8725 -66.5463 60.851 -72.5862 173.9949 -134.2256 44.3462 -13.5249 165.047 106.3808 -75.0474 -75.2353 50.2017 167.927 55.1435 -179.4194 -61.6941 170.3607 -64.2022 53.5231 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-0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 324.2442999999998 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480759 0.1255386 0.1252334 -9.96004 -9.93447 -9.92308 -9.91967 -9.91698 -9.91625 -9.91346 -9.91320 -9.90822 -9.90586 -9.90192 -9.90185 -9.90066 -9.89872 -9.89558 -9.89232 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-0.03111 0.02345 0.15273 0.21348 0.57073 -0.26267 0.27961 0.03483 0.31703 0.23459 -0.09581 -0.08607 0.03350 0.00504 0.00824 -0.01137 -0.00359 0.07286 -0.06843 -0.01537 0.00038 -0.00352 -0.01142 0.00701 0.00993 0.00155 -0.00298 -0.00171 0.00298 0.00679 -0.00108 -0.00002 0.00177 -0.00029 0.00004 -0.00034 0.00005 -0.00091 0.00135 0.00072 0.00307 0.00101 -0.00129 0.00076 -0.00027 0.00611 -0.00001 0.00000 -0.00037 0.00002 -0.00004 0.00000 -0.00011 0.00003 0.00015 0.00011 0.00007 0.00005 0.00273 0.00016 0.00007 0.00010 0.00016 -0.00151 0.00009 0.00030 0.00018 0.00005 0.00003 0.00200 0.00013 0.00011 0.00003 0.00003 0.00009 -0.00032 0.00283 -0.00016 -0.00255 -0.00267 0.00120 0.00180 -0.00635 -0.00090 0.00023 0.00258 0.00480 -0.01223 -0.01272 -0.00564 -0.01813 0.00019 0.00183 -0.00250 -0.00162 -0.01087 0.00857 0.00370 -0.01948 -0.00404 0.00025 0.00885 -0.00210 0.01003 -0.01684 0.03694 0.01364 -0.01655 0.01690 0.02382 -0.01061 -0.08409 0.11237 0.05398 -0.00556 0.01054 0.00611 0.00172 -0.01801 0.00913 -0.02068 0.00617 0.00575 -0.00453 0.00266 0.00707 0.00088 -0.00223 0.00252 0.00433 0.01738 -0.00248 -0.02175 -0.00529 0.01246 -0.00244 0.00705 0.06061 0.02880 -0.08032 -0.02514 0.03931 -0.01240 0.00038 0.00313 0.00393 0.18730 -0.01059 0.30848 0.10761 0.32089 -0.17068 -0.45685 -0.05976 -0.10074 -0.20034 0.00261 0.08589 0.08939 -0.09187 0.06885 -0.13882 -0.11425 0.07202 0.23058 -0.13335 -0.28247 -0.11185 -0.09950 0.17252 -0.00459 0.24864 0.18998 -0.26857 0.05735 -0.65412 -0.82389 -0.79614 0.49218 0.77817 0.73751 -0.37013 0.20583 -0.01633 -0.64627 -0.64038 0.73401 -0.04073 0.34973 -0.16022 0.30014 -0.39696 0.17174 0.15756 0.06869 0.24742 0.07708 0.15741 -0.05555 0.00308 -0.08885 -0.03006 0.00714 -0.00495 -0.13526 -0.10670 0.22536 -0.07387 -0.06153 -0.05555 -0.00744 0.08479 0.06770 0.15028 -0.07884 0.08154 -0.02293 0.50048 -0.42430 0.35110 0.14528 -0.27497 0.42747 0.47591 0.46612 -0.18588 -0.42366 0.60905 0.10366 -0.83165 0.04248 0.02449 -0.30053 0.06661 0.20963 0.17980 0.10868 0.10167 0.13423 0.18570 -0.17644 0.06345 -0.03188 -0.03260 -0.05249 -0.09806 0.03084 -0.03979 0.10431 0.08255 -0.18797 -0.06456 0.13345 0.03886 -0.07888 0.07163 0.07062 0.02044 0.12725 -0.02659 0.00785 -0.09592 -0.10208 0.05901 0.28468 -0.11780 -0.19044 -0.30234 0.11019 0.12254 0.12267 0.10396 0.02749 0.11976 0.07374 -0.10954 0.00938 -0.15636 0.18000 -0.94016 -0.81892 -0.00938 -0.07727 -0.26905 0.09622 0.04633 0.58189 -0.17614 -0.44085 0.45637 0.19071 -0.02385 -0.25978 0.02737 -0.13246 -0.03515 0.07377 -0.02477 -0.00441 2.11360 -0.16558 -0.18269 0.01764 0.08028 0.00946 -0.10666 -0.06121 -0.02022 0.26169 0.05531 -0.16185 -0.20841 -0.14960 0.33894 0.10170 0.13632 -0.02508 -0.16586 0.12916 -0.42489 -0.58908 0.21374 -0.29778 -0.04375 -0.92002 -0.18638 0.20083 0.10542 0.02053 0.06659 -0.08036 -0.01727 0.01731 -0.10955 0.15849 0.00739 -0.00909 -0.00412 0.02952 -0.03279 -0.04715 -0.00934 0.01991 0.01304 -0.02475 -0.08917 0.00376 0.00843 -0.02595 0.00800 -0.01108 -0.03617 -0.00673 -0.00887 -0.00327 -0.00241 -0.00536 -0.00182 0.00629 -0.00194 0.00238 -0.12103 -0.00198 0.00008 0.00401 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 4.4657 0.2209 1.2344 4.6384 -200.2231 -144.1317 -144.2345 19.8538 -8.5082 8.9400 -37.3600 18.7314 18.6286 19.8538 -8.5082 8.9400 119.3732 22.8720 -0.5507 37.3851 -39.6347 35.8574 27.5441 31.4916 -5.9011 -29.3584 -10658.8655 -2112.4229 -1949.2788 571.8359 -378.5871 38.0476 -16.3819 17.0987 40.1399 -1780.5320 -1719.5597 -639.6839 123.4131 -91.5700 93.4865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3465890 0.1230447 0.1226443 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= 302 303 303 305 305 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19773 LenP2D= 61768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 303 303 303 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1116.77100896964 -1116.88050984182 -0.109500872188 -1117.17851520713 -0.298005365310 -1113.55098862454 3.627526582589 -1116.99686198221 -3.445873357664 -1117.30004750532 -0.303185523108 -1117.30766971312 -0.007622207807 -1117.31001283369 -0.002343120565 -1117.31059316308 -0.000580329391 -1117.31060382781 -0.000010664728 -1117.31078277651 -0.000178948701 -1117.31077805005 0.000004726458 -1117.31078450691 -0.000006456857 -1117.31078450000 0.000000006904 -1117.31078463680 -0.000000136797 -1117.31078465419 -0.000000017393 -1117.31078465488 -0.000000000683 -1117.31078465496 -0.000000000084 -1117.31078465503 -0.000000000070 -1117.31078466 19 1.112980077504e+03 -7.513815782623e+03 2.827719699633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75693952e+00 8.68998960e-02 4.85658201e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030571590 -0.015209538 0.012258816 -0.018389163 -0.030952293 0.021307488 -0.061049047 0.026973616 -0.030840083 -0.012975475 0.002742897 0.006790124 -0.004181047 -0.004057559 0.004426525 -0.005066331 0.006203617 -0.005956896 0.006304498 -0.011277351 0.008626734 0.000415241 -0.006071872 -0.012326666 -0.010857101 0.004677769 -0.015975317 0.004403138 0.015740743 -0.020084860 -0.001687147 -0.006774924 -0.004623208 0.006678942 -0.009091144 -0.004514569 -0.006506154 0.008223035 -0.004624983 -0.001810790 -0.002952225 -0.005511701 0.016740377 0.002193696 0.010126325 0.026939533 -0.005573983 0.010011663 -0.014090734 -0.003812024 -0.001463734 -0.001693395 -0.006616027 0.008523011 0.021149838 -0.007733680 0.008926174 -0.009964775 -0.046310471 0.038344442 -0.016385009 0.014845493 0.002395077 -0.000846360 -0.000531608 -0.001432033 -0.009314153 -0.000116834 -0.009482436 0.041582638 -0.020642737 0.016884816 0.002579060 0.047538243 -0.039157754 0.000113426 -0.002844138 0.002209080 0.000662353 0.007652771 -0.001630353 0.002807388 -0.003409984 0.010230871 0.000597860 0.002214803 -0.003264087 0.003138996 0.003857237 -0.007322410 0.001425351 0.005426611 0.008806410 -0.005137504 0.011982835 -0.007281677 -0.002498941 -0.002725074 -0.004847423 -0.002408895 -0.005491140 0.003630562 0.005382733 0.001678098 0.005527802 0.003150552 0.003845270 -0.001787555 0.006014465 -0.002881999 -0.003340612 0.003289207 0.002685733 0.002839878 -0.008095715 0.002590512 0.000982473 0.004280837 -0.005134334 -0.003407106 0.004119665 -0.004752520 -0.003500498 0.005091954 0.003717214 0.002766773 -0.005177364 0.001223937 -0.003119600 0.007114284 -0.001519802 0.007442174 0.001745356 0.014012762 0.009247848 0.007724766 0.005451999 0.011836070 -0.003417838 -0.003291034 -0.005558366 0.004894996 -0.002705118 -0.000584172 -0.004717163 0.002670451 -0.006398867 -0.007401047 -0.000247060 0.000010378 -0.005911198 0.006381924 0.000812285 -0.005587430 0.004721201 -0.000510682 0.005374374 0.004779895 0.000685480 0.000876354 -0.001305887 -0.007101631 0.061049047 0.012606987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.33617649177 -1117.33622983333 -0.000053341556 -1117.33622951560 0.000000317727 -1117.33622995043 -0.000000434835 -1117.33623010881 -0.000000158379 -1117.33623013058 -0.000000021769 -1117.33623013365 -0.000000003070 -1117.33623013384 -0.000000000194 -1117.33623013381 0.000000000038 -1117.33623013 9 1.111557211791e+03 -7.473924246068e+03 2.808697691580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 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= 50086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770449 -18.766161 -18.727776 -9.982716 -9.966514 -9.963515 -9.932902 -9.928508 -9.926656 -9.922964 -9.920240 -9.919702 -9.918950 -9.916206 -9.912818 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0.130940 0.138498 0.144329 0.146789 0.148874 0.152934 0.156765 0.156854 0.161279 0.161683 0.170018 0.171878 0.174652 0.177010 0.178970 0.179517 0.183204 0.186235 0.188327 0.195011 0.196019 0.200663 0.204405 0.208257 0.214402 0.216149 0.219141 0.231058 0.234892 0.237657 0.239967 0.241349 0.243402 0.250533 0.255690 0.264968 0.273225 0.276408 0.286254 0.289917 0.293698 0.297947 0.305969 0.310050 0.318040 0.319374 0.326493 0.329466 0.336997 0.341530 0.346026 0.361439 0.363632 0.369352 0.372549 0.375900 0.377009 0.378809 0.383399 0.389348 0.393962 0.396820 0.399184 0.404106 0.412953 0.420825 0.421683 0.431547 0.437096 0.444427 0.457125 0.459650 0.466378 0.471935 0.480175 0.482741 0.486929 0.492429 0.504674 0.507016 0.519011 0.519766 0.532531 0.536127 0.542242 0.546419 0.554016 0.566550 0.577969 0.589712 0.600252 0.607236 0.611605 0.620223 0.622057 0.633544 0.651547 0.662646 0.664778 0.674447 0.689710 0.702057 0.721734 0.731726 0.745189 0.755922 0.777398 0.781888 0.796964 0.808125 0.821020 0.831977 0.835500 0.855806 0.862074 0.877117 0.885149 0.900513 0.905157 0.913032 0.923760 0.929043 0.941950 0.947802 0.963413 0.972317 0.976894 0.990772 1.002894 1.011582 1.015914 1.022934 1.031486 1.031863 1.038997 1.058530 1.066317 1.081077 1.086464 1.091138 1.100550 1.110177 1.122731 1.126666 1.137403 1.155345 1.163429 1.176253 1.191395 1.201436 1.208956 1.219479 1.234279 1.249127 1.252551 1.264061 1.275889 1.292481 1.296548 1.326567 1.327620 1.361891 1.381568 1.395372 1.416084 1.469020 1.479269 1.515127 1.580376 1.661226 1.726923 1.828674 1.832304 22.340925 22.403712 22.498092 22.537730 22.552611 22.575640 22.597699 22.612633 22.618701 22.626154 22.640252 22.653983 22.664723 22.682818 22.696107 22.706320 22.713256 22.738262 22.759217 22.770584 22.776553 22.792528 22.853452 41.532299 41.582464 41.583666 29.117909 29.117075 29.117594 15.959978 15.956055 15.959655 15.957213 15.956858 15.953368 15.952289 15.954778 15.957892 15.956714 15.953965 15.955769 15.951434 15.953786 15.955489 15.956249 15.953639 15.952336 15.956765 15.957221 15.955688 15.955499 15.955301 2.506808 2.493201 2.602069 1.386662 1.418748 1.518126 1.521871 1.580072 1.444469 1.574342 1.609150 1.495855 1.541379 1.506875 1.429357 1.525652 1.504291 1.521463 1.423871 1.526585 1.485024 1.422144 1.297762 1.519720 1.544156 1.214829 1.250781 1.261167 1.263767 1.334649 1.246395 1.107154 1.140606 1.113088 1.003772 1.025887 1.204980 1.243442 1.238784 1.177310 1.211359 1.385277 1.232718 1.187261 1.328606 1.435238 1.314609 1.343945 1.379487 1.437004 1.294664 1.736208 1.388663 1.399841 1.386841 1.776409 1.548910 1.395667 1.382111 1.544838 1.428477 1.461288 1.567326 1.437232 1.729419 1.767161 1.998195 1.361691 2.361375 1.739536 1.444341 1.627101 1.496624 1.579550 1.416807 1.231804 1.336336 1.535006 1.294103 1.216475 1.387843 1.179779 1.306648 1.258840 1.217745 1.429309 1.354686 1.342798 1.391726 1.212093 1.421559 1.115516 1.459256 1.201505 1.147430 1.445079 1.223645 1.327698 1.392004 1.367415 1.330155 1.274670 1.267870 1.347188 1.365388 1.248326 1.363554 1.298001 1.330598 1.337057 1.501461 1.508057 1.560468 1.360649 1.527138 1.427744 1.454806 1.564427 1.658462 1.596517 1.394640 1.294928 1.501753 1.424674 1.438802 1.600099 1.486833 1.675767 1.647834 1.953040 1.428073 1.811962 1.424594 1.683823 1.756369 1.541814 1.652219 1.868052 1.532589 1.739105 2.115254 1.927321 1.635817 1.465024 1.994819 1.813078 1.911790 1.934523 1.865463 2.154282 2.115162 1.967370 1.946247 2.123322 2.022650 1.949246 1.797016 2.213007 2.006179 2.012882 1.788337 2.278043 2.053128 2.125096 1.916870 2.274476 2.386122 2.201315 1.995940 2.021019 2.169308 2.100396 2.085115 1.816754 2.050616 1.937276 2.202021 2.081227 2.271006 2.001463 2.232067 2.447189 2.306895 2.135464 2.364674 2.226985 1.974681 2.139200 2.104541 2.303196 2.184542 2.427912 2.004777 2.146694 2.257945 2.182175 2.243320 2.274467 2.638293 2.547640 2.636729 2.444438 2.512450 2.324751 3.150616 2.586345 2.974702 2.781530 2.926483 2.975219 3.584363 2.730059 2.680748 2.837526 2.931344 2.827547 2.908600 2.968910 2.962931 2.835332 2.809314 2.879310 2.939894 2.958051 2.540238 2.666232 2.896035 3.011892 2.928056 2.795478 2.698720 2.858842 2.856376 2.851475 2.837897 2.925135 2.839672 2.775433 2.800771 3.032529 2.901879 2.673419 2.826498 2.927684 3.024650 2.804764 2.752563 2.775029 2.829660 3.005550 3.017904 2.978440 2.958280 2.906765 2.872593 3.123746 3.193623 3.092602 3.348137 3.497746 3.366189 5.185904 5.177021 4.783626 57.407629 57.388910 57.412894 57.411799 57.395578 57.413494 57.394137 57.399879 57.396049 57.395949 57.399509 57.398617 57.392246 57.391994 57.394825 57.404277 57.397386 57.392262 57.394131 57.405912 57.395651 57.398434 57.446040 105.847150 105.842439 105.842189 1.111557211791D+03 PT10914.300S 2017-08-27T06:31:42.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13228 0.85941 0.94287 0.91973 1.16475 1.16360 1.13971 0.40291 0.35106 0.34650 1.13223 0.85954 0.93632 0.91162 1.27811 1.21479 0.98741 0.46236 0.41820 0.22482 1.13245 0.85922 0.97286 0.84352 1.04409 1.18616 1.16727 0.24948 0.38560 0.37925 1.17436 0.81379 0.71876 0.54685 0.85420 0.86220 0.86080 -0.03772 -0.04580 -0.06084 1.17429 0.81389 0.71793 0.60405 0.86825 0.88505 0.88420 0.02746 0.12551 0.07999 1.17423 0.81387 0.72022 0.61129 0.87700 0.87396 0.90521 0.06530 0.04576 0.08496 1.17434 0.81391 0.71845 0.64142 0.84333 0.87491 0.89374 -0.03622 0.09162 0.17091 1.17425 0.81398 0.71860 0.67822 0.86364 0.89447 0.92253 0.09834 0.16576 0.30773 1.17440 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13238 0.85933 0.94817 0.92532 1.13413 1.07571 1.21694 0.39927 0.29866 0.45656 1.13234 0.85945 0.94124 0.93186 1.22648 1.23468 0.97663 0.44843 0.46138 0.25280 1.13255 0.85914 0.97615 0.86810 1.01924 1.16903 1.16804 0.26872 0.39708 0.39778 1.17439 0.81381 0.71899 0.54611 0.84082 0.86137 0.86081 -0.06260 -0.04519 -0.08088 1.17434 0.81389 0.71631 0.62211 0.85991 0.87559 0.87881 0.03062 0.11708 0.07006 1.17426 0.81388 0.71886 0.62821 0.87134 0.87224 0.90216 0.05639 0.05673 0.08315 1.17434 0.81391 0.71908 0.63025 0.84325 0.87142 0.89589 -0.02695 0.08414 0.17509 1.17428 0.81402 0.71667 0.69597 0.85685 0.89126 0.91930 0.10172 0.15455 0.30926 1.17451 0.81370 0.73875 0.57974 0.80204 0.89117 0.80820 -0.01354 0.07980 0.03783 1.17447 0.81392 0.73299 0.65350 0.89854 0.90509 0.72412 0.08699 0.16317 0.00864 1.17428 0.81418 0.71966 0.64950 0.84447 0.89278 0.92285 0.09443 0.16425 0.26446 1.17431 0.81411 0.72250 0.65490 0.88452 0.84146 0.92681 0.13941 0.11887 0.23459 1.17431 0.81374 0.71528 0.65846 0.86298 0.86996 0.86238 0.06754 0.00148 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0.70403 0.94446 0.89581 0.90463 0.21324 0.18246 0.18811 0.51548 0.23357 0.51066 0.22354 0.51260 0.23485 0.50951 0.24719 0.51259 0.27292 0.51966 0.26342 0.51666 0.26401 0.51515 0.25464 0.51105 0.23566 0.51462 0.25285 0.51445 0.25451 0.50908 0.26151 0.50964 0.23612 0.51747 0.24738 0.51303 0.24701 0.50670 0.21639 0.51064 0.25984 0.51543 0.22251 0.48712 0.17369 0.48836 0.16794 0.51229 0.22407 0.51159 0.25719 0.50786 0.26158 0.50771 0.25692 0.51087 0.23854 0.50462 0.24305 0.50381 0.24414 0.50400 0.24017 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 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446466 -0.465284 -0.255826 0.372374 -0.158718 -0.177221 -0.180431 -0.633868 0.087810 -0.161440 -0.540866 -0.511478 0.085601 -0.827203 -0.440680 0.466836 0.253029 -0.771579 -0.180749 0.028527 -0.622556 -0.828156 -0.413371 0.162711 -0.084340 -0.748782 0.250947 0.265798 0.252552 0.243304 0.214489 0.216917 0.219332 0.230211 0.253293 0.232534 0.231041 0.229404 0.254240 0.235152 0.239960 0.276908 0.229516 0.262062 0.339192 0.343693 0.263644 0.231222 0.230561 0.235370 0.250586 0.252324 0.252045 0.255833 0.00000 2.41812355e+00 1.24345499e-01 1.55934250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1463 0.3161 0.3963 6.1671 -198.2456 -145.1027 -145.4067 24.0893 -10.4916 7.3560 -35.3273 17.8156 17.5116 24.0893 -10.4916 7.3560 202.6307 25.0520 -13.4141 50.0605 -30.7256 21.9484 25.8957 29.9885 -11.8702 -34.6273 -10798.0428 -2104.3644 -1992.2803 750.8706 -402.6075 73.2674 -21.4345 8.2978 23.6120 -1811.4633 -1781.8691 -641.2109 121.1867 -92.9265 103.5315 0 -1117.3362301 8.483E-9 9.969E-5 -26.2649544,13.2454745,13.0194799,17.9098353,-7.8002528,5.468975 C01 [X(C23H28O3)] 2.4181235 0.1243455 0.1559342 @ -0.000039467 0.000082592 -0.000010632 0.000322880 0.000021471 0.000106558 0.000138024 0.000179814 -0.000100975 0.000144638 -0.000115270 0.000160275 0.000078789 -0.000096160 -0.000142374 0.000050705 -0.000083738 0.000051357 0.000081501 0.000156692 0.000080894 -0.000101908 -0.000024261 0.000066810 -0.000107652 0.000277315 -0.000203347 -0.000073113 -0.000058813 -0.000129409 0.000025007 0.000145228 -0.000005893 -0.000085110 -0.000145435 0.000098885 -0.000004283 0.000070980 -0.000070471 -0.000028724 0.000064791 -0.000053884 0.000096257 -0.000112643 -0.000059151 0.000120144 -0.000053777 0.000026009 -0.000118032 0.000131671 0.000062694 0.000021657 -0.000099990 0.000062341 0.000004513 -0.000034507 0.000026643 0.000088228 0.000094988 -0.000043146 -0.000088278 0.000142584 -0.000265327 -0.000020850 0.000022691 0.000038954 0.000001451 0.000262004 -0.000101545 -0.000204808 -0.000457936 0.000470890 0.000037182 -0.000155589 0.000169188 -0.000113637 0.000003759 -0.000042082 0.000005384 -0.000003323 0.000001621 -0.000001290 0.000081414 -0.000125023 -0.000002258 -0.000078097 0.000125684 -0.000009452 0.000023636 0.000035515 -0.000010549 -0.000039964 -0.000058500 0.000059958 -0.000024154 0.000043477 -0.000004824 -0.000018649 0.000037037 0.000008575 0.000030245 -0.000057988 0.000009417 -0.000040386 -0.000067536 -0.000059539 0.000011604 0.000016485 -0.000026408 0.000041025 0.000013485 0.000012788 -0.000048083 -0.000048948 -0.000029604 0.000002864 -0.000014269 -0.000049484 0.000039615 0.000005585 -0.000070468 -0.000006435 -0.000021226 -0.000072187 0.000039632 -0.000056758 0.000029606 -0.000024718 0.000035273 -0.000004632 -0.000042642 -0.000006268 0.000030470 -0.000107660 -0.000054698 -0.000127540 -0.000025590 -0.000105171 0.000020324 0.000043923 0.000083442 -0.000083718 0.000029418 -0.000000916 0.000027708 0.000022744 0.000019129 0.000051292 -0.000026087 -0.000036452 0.000024353 -0.000085207 -0.000032676 0.000060682 -0.000010368 0.000032648 -0.000037146 -0.000035694 -0.000005114 0.000023425 0.000032476 0.000048898 324.2442999999998 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000123790 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000123790-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123790 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000513 0.000104 0.094244 0.014135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.620558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.3331312708 316 736 316 95 95 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 54 54 54 1.00e+00 60 F C23H28O3 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 0 324.2442999999998 AuxInfo=1/0/N:26,22,18,14,25,23,11,20,19,12,15,21,8,17,24,6,5,16,10,7,13,4,9,3,2,1/CRV:5.2,6.3,8.2,9.3,11.3,12.3,14.3,15.3,18.3,24.1/rA:54OOO1CCCCCCCCCCCC3C3C3CC3C2C3CC3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s1s4;s2s7s8;s5;s9s11;s7;s4;s6;s13;s15s16;s13;s13;s9;s16;s17;s19;s3s21s23;s20;s25;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s14;s14;s14;s15;s18;s18;s18;s19;s1;s2;s21;s22;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3465890 0.1230447 0.1226443 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= 22578 NPrTT= 114156 LenC2= 19773 LenP2D= 61768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1116.82839952474 -1117.00597641532 -0.177576890583 -1117.13771508430 -0.131738668974 -1113.60839024027 3.529324844029 -1117.03805719126 -3.429666950988 -1117.32304397614 -0.284986784880 -1117.32942049005 -0.006376513913 -1117.33482968030 -0.005409190252 -1117.33593101457 -0.001101334271 -1117.33600673700 -0.000075722425 -1117.33601248569 -0.000005748690 -1117.33627274378 -0.000260258089 -1117.33627345540 -0.000000711625 -1117.33627348861 -0.000000033210 -1117.33627411281 -0.000000624198 -1117.33627415344 -0.000000040631 -1117.33627416180 -0.000000008357 -1117.33627416248 -0.000000000680 -1117.33627416264 -0.000000000164 -1117.33627416269 -0.000000000048 -1117.33627416 20 1.111557023514e+03 -7.473924053677e+03 2.808697624730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 2818572288 MDV= 1563920370 LenX= 1563920370 LenY= 1563820073 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= 50086 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270271877. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 7.26D+02 1.91D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.84D+02 2.72D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.30D+00 7.65D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 6.55D-04 2.05D-03. 92 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 8.73D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.11D-11 2.05D-07. 1 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.68D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 747 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.313 -20.005 223.672 30.025 -4.989 235.558 590.585 -88.548 409.189 134.301 -52.674 454.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7204.200S 2017-08-27T06:47:02.000+02:00 -18.77045 -18.76616 -18.72778 -9.98272 -9.96651 -9.96352 -9.93290 -9.92851 -9.92666 -9.92296 -9.92024 -9.91971 -9.91895 -9.91620 -9.91282 -9.90953 -9.90930 -9.90688 -9.90613 -9.90326 -9.90018 -9.89883 -9.89855 -9.89463 -9.88291 -9.87775 -0.93722 -0.93469 -0.91685 -0.80428 -0.78438 -0.74072 -0.73311 -0.71807 -0.70458 -0.68463 -0.67257 -0.66381 -0.65659 -0.62785 -0.62057 -0.60638 -0.59716 -0.56001 -0.55704 -0.54587 -0.52380 -0.51116 -0.49642 -0.48673 -0.46682 -0.45741 -0.44916 -0.43741 -0.42723 -0.42393 -0.41773 -0.40575 -0.40138 -0.39707 -0.39402 -0.39332 -0.39157 -0.39018 -0.38141 -0.36906 -0.36475 -0.35459 -0.35178 -0.34830 -0.34359 -0.34151 -0.33707 -0.33144 -0.32815 -0.32692 -0.32331 -0.32138 -0.31074 -0.30806 -0.30313 -0.29444 -0.29246 -0.28683 -0.27692 -0.27133 -0.26401 -0.25415 -0.24126 -0.23547 -0.23082 -0.22752 -0.21672 -0.20362 -0.18031 -0.09570 -0.05181 -0.01457 0.00515 0.01295 0.02874 0.04704 0.06466 0.06617 0.07791 0.07957 0.08236 0.08859 0.09103 0.09739 0.10152 0.10692 0.10995 0.11469 0.12208 0.12724 0.13015 0.13094 0.13850 0.14433 0.14679 0.14887 0.15293 0.15676 0.15685 0.16128 0.16168 0.17002 0.17188 0.17465 0.17701 0.17897 0.17951 0.18320 0.18623 0.18833 0.19501 0.19602 0.20066 0.20440 0.20826 0.21440 0.21615 0.21914 0.23106 0.23489 0.23766 0.23997 0.24135 0.24340 0.25053 0.25569 0.26497 0.27323 0.27641 0.28625 0.28992 0.29370 0.29794 0.30597 0.31005 0.31804 0.31937 0.32649 0.32946 0.33699 0.34153 0.34603 0.36144 0.36363 0.36935 0.37255 0.37590 0.37701 0.37881 0.38340 0.38935 0.39396 0.39682 0.39918 0.40410 0.41295 0.42083 0.42168 0.43155 0.43710 0.44443 0.45712 0.45965 0.46638 0.47193 0.48018 0.48274 0.48692 0.49243 0.50467 0.50701 0.51901 0.51976 0.53253 0.53612 0.54224 0.54642 0.55402 0.56654 0.57795 0.58971 0.60025 0.60724 0.61161 0.62022 0.62205 0.63354 0.65155 0.66265 0.66476 0.67444 0.68971 0.70205 0.72173 0.73172 0.74519 0.75593 0.77740 0.78189 0.79696 0.80812 0.82102 0.83198 0.83550 0.85581 0.86207 0.87711 0.88515 0.90051 0.90516 0.91303 0.92376 0.92904 0.94195 0.94780 0.96341 0.97231 0.97689 0.99077 1.00289 1.01158 1.01591 1.02293 1.03149 1.03186 1.03900 1.05853 1.06631 1.08108 1.08646 1.09114 1.10055 1.11017 1.12273 1.12666 1.13740 1.15534 1.16343 1.17625 1.19139 1.20144 1.20895 1.21948 1.23428 1.24913 1.25255 1.26406 1.27589 1.29248 1.29654 1.32656 1.32762 1.36189 1.38157 1.39537 1.41608 1.46902 1.47927 1.51513 1.58037 1.66123 1.72692 1.82867 1.83230 22.34092 22.40371 22.49809 22.53773 22.55261 22.57564 22.59770 22.61263 22.61870 22.62615 22.64025 22.65398 22.66472 22.68282 22.69611 22.70632 22.71325 22.73826 22.75921 22.77058 22.77655 22.79253 22.85345 41.53230 41.58247 41.58367 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 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446463 -0.465277 -0.255822 0.372347 -0.158773 -0.177249 -0.180595 -0.633887 0.087829 -0.161438 -0.540906 -0.511470 0.085796 -0.827228 -0.440692 0.466717 0.253088 -0.771585 -0.180785 0.028508 -0.622504 -0.828163 -0.413360 0.162706 -0.084315 -0.748793 0.250997 0.265819 0.252595 0.243317 0.214493 0.216911 0.219343 0.230237 0.253296 0.232546 0.231052 0.229415 0.254246 0.235157 0.239950 0.276902 0.229511 0.262052 0.339191 0.343694 0.263647 0.231219 0.230568 0.235376 0.250581 0.252323 0.252046 0.255830 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 C C C C C C C C C C C C C C C C C C C C C C C -0.107272 -0.121584 -0.255822 0.372347 0.092224 0.088570 0.072000 -0.176077 0.087829 0.055473 -0.091326 -0.025628 0.085796 -0.112516 -0.205535 0.466717 0.253088 -0.025221 0.081267 0.028508 -0.358857 -0.131000 -0.162779 0.162706 -0.084315 0.011407 0.00000 -2.41916114e+00 1.50545402e-01 1.09920837e-01 3.14313025e+02 -2.00051617e+01 2.23671537e+02 3.00246732e+01 -4.98909066e+00 2.35557591e+02 -0.0007 -0.0005 -0.0001 4.0470 7.7319 22.1670 29.4832 30.2275 39.9865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1919 30.1683 39.9637 56.0744 73.7251 91.0272 117.3786 129.4397 144.4440 149.5324 174.1198 192.7469 194.6774 200.9795 214.5352 223.0417 229.1625 243.5859 246.3794 252.3392 267.7934 274.0283 284.3856 290.7960 307.4042 315.5830 327.4213 338.0942 361.1869 374.8197 393.0158 410.6143 421.0999 428.8005 458.3090 466.8026 474.6944 485.2430 501.5632 515.7465 552.6240 572.7592 593.2703 624.4315 635.6734 660.8409 675.7416 686.4044 693.4993 748.9514 758.2372 766.3630 816.3561 822.1003 839.6415 855.8031 869.8660 873.7125 899.3458 913.6277 927.2490 929.3516 952.6186 963.6440 967.4306 977.4821 1000.2288 1003.8553 1005.5849 1015.7396 1019.0788 1028.9259 1031.4164 1035.3038 1039.2778 1047.5323 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