Gaussian 09 GINC-KIMIK2029 CBGUSER 000211400 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10330.inp" -scrdir="/scratch/" chk=000211400.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 000211400 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 6 13 12 19 14 21 19 7 9 10 7 8 27 28 29 9 30 31 32 33 11 34 35 12 36 37 38 39 14 15 16 17 40 18 41 18 42 43 20 22 23 44 45 46 24 47 25 48 26 49 26 50 51 1.4607 1.3744 1.4707 1.3686 1.3763 1.4501 1.2156 1.4981 1.5073 1.5046 1.5478 1.5377 1.1028 1.1092 1.1096 1.5471 1.1001 1.1056 1.1103 1.104 1.5352 1.1149 1.1132 1.5254 1.1071 1.1121 1.1126 1.1035 1.4349 1.3872 1.3881 1.4097 1.0854 1.4095 1.0859 1.3873 1.088 1.0883 1.4835 1.4045 1.4027 1.0921 1.0919 1.1062 1.3962 1.0933 1.397 1.0933 1.3996 1.089 1.3991 1.089 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 14 7 7 9 1 1 1 7 7 8 5 5 5 6 6 28 6 6 6 9 9 30 5 5 5 8 8 32 5 5 5 11 11 34 10 10 10 12 12 36 2 2 2 11 11 38 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 4 19 19 22 3 3 3 44 44 45 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 19 21 9 10 10 7 8 27 8 27 27 6 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 15 15 13 16 16 17 40 40 18 41 41 18 42 42 17 43 43 4 20 20 22 23 23 44 45 46 45 46 46 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 119.3953 118.1779 117.2133 103.6546 112.9827 109.9333 101.358 111.0595 108.9784 105.7741 114.3866 114.5089 107.3771 112.815 107.6685 111.2197 110.6592 107.0698 105.1309 112.1205 110.3319 111.5889 111.1591 106.5946 107.9015 106.8719 112.0104 110.9089 112.2076 106.8345 112.4571 112.0644 106.0906 109.9765 108.9604 107.0311 111.3209 109.9706 110.8315 110.0641 109.9409 104.5035 104.165 105.3795 109.9955 114.0624 113.6062 109.1589 112.7982 126.909 120.2927 113.0988 126.9751 119.9258 119.1191 121.309 119.5718 119.2366 121.2336 119.5298 120.6659 118.9422 120.3919 120.7596 118.885 120.3554 121.8486 110.8612 127.2902 118.1629 121.4999 120.3372 110.5694 110.3414 101.5332 112.2584 110.6402 111.0078 119.6791 119.5346 120.7862 119.6573 119.6214 120.7213 120.0051 119.9287 120.0662 120.0429 119.8962 120.0609 120.2784 119.8472 119.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 19 19 19 12 12 21 21 14 14 14 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 15 15 1 1 14 14 3 3 13 13 13 13 40 40 14 14 41 41 15 15 42 42 2 2 4 4 19 19 23 23 19 19 22 22 20 20 47 47 20 20 48 48 22 22 49 49 23 23 50 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 13 13 12 12 12 19 19 14 14 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 8 27 14 15 11 38 39 4 20 13 16 44 45 46 6 28 29 6 28 29 8 32 33 8 32 33 11 34 35 11 34 35 5 28 29 5 28 29 5 28 29 9 30 31 9 30 31 9 30 31 5 32 33 5 32 33 5 32 33 12 36 37 12 36 37 12 36 37 2 38 39 2 38 39 2 38 39 3 16 3 16 17 40 17 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 170.3907 -77.6178 49.4314 -177.7457 2.327 -141.5449 98.0868 -19.449 -0.72 179.3246 177.2535 -2.9719 -60.1416 64.6511 -177.5826 31.4358 154.33 -87.7515 -87.5193 35.3749 153.2934 -30.5491 88.7834 -154.5353 90.4829 -150.1846 -33.5034 -59.2615 65.2395 -178.2832 -174.5116 -50.0106 66.4667 95.2725 -28.6007 -147.4773 -20.6784 -144.5517 96.5718 -147.6455 88.4812 -30.3954 -107.544 131.0329 12.3874 1.6073 -119.8157 121.5387 128.5005 7.0774 -111.5682 17.89 -98.8477 141.7571 139.6597 22.9221 -96.4731 -101.4911 141.7713 22.3761 103.5897 -134.1564 -19.1091 -22.0542 100.1997 -144.7529 -139.0808 -16.8269 98.2205 -159.7262 -45.3794 80.5926 78.0739 -167.5792 -41.6073 -36.517 77.8299 -156.1981 -0.2722 179.9357 179.6605 -0.1316 -179.8882 0.07 0.1894 -179.8524 -179.7477 0.2634 0.013 -179.9759 -0.1329 179.8733 179.9081 -0.0856 0.0441 -179.9579 -179.9668 0.0312 0.0154 -179.9825 -179.9909 0.0111 -178.2419 1.779 1.8058 -178.1733 -179.9877 0.0345 -0.0083 -179.9861 179.9673 -0.0351 -0.0114 179.9862 0.0201 -179.9795 179.9976 -0.0021 0.0192 -179.9887 -179.9783 0.0138 -0.0123 179.9899 179.9873 -0.0104 -0.0075 179.9902 -179.9996 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17726 LenP2D= 53924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.98D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00213 0.00376 0.00578 0.00834 0.00940 0.01084 0.01117 0.01427 0.01721 0.01865 0.01931 0.01999 0.02032 0.02045 0.02082 0.02086 0.02089 0.02090 0.02097 0.02104 0.02109 0.02111 0.02113 0.02116 0.02120 0.02170 0.02201 0.02210 0.02337 0.02527 0.03651 0.04145 0.04440 0.04519 0.04937 0.05034 0.05151 0.05443 0.05515 0.05743 0.05774 0.05952 0.06063 0.06495 0.06576 0.06996 0.07431 0.08017 0.08218 0.08511 0.08699 0.09455 0.09720 0.10041 0.10406 0.11058 0.11337 0.12211 0.13477 0.13710 0.15049 0.15814 0.15949 0.15995 0.15998 0.16000 0.16000 0.16001 0.16003 0.16014 0.16082 0.16191 0.16352 0.16787 0.19928 0.21391 0.21996 0.21999 0.22007 0.22575 0.23044 0.23502 0.24185 0.24790 0.24938 0.25048 0.25069 0.25304 0.25763 0.26137 0.27448 0.27945 0.28633 0.29355 0.30117 0.30441 0.31285 0.31634 0.32210 0.32347 0.32484 0.32528 0.32623 0.32707 0.32912 0.32994 0.33219 0.33262 0.33360 0.33394 0.33435 0.33796 0.34331 0.34410 0.34435 0.34539 0.34675 0.34742 0.34831 0.34932 0.34972 0.35024 0.35102 0.35382 0.35439 0.35850 0.37429 0.38162 0.39741 0.41328 0.41457 0.41749 0.42133 0.44772 0.45233 0.45810 0.45838 0.46448 0.46645 0.47192 0.48608 0.50026 0.52371 0.58159 0.92088 1.86208 RFO step: Lambda=-1.67839681D-07. 1 2 3 0.00192231 0.00000236 0.00000000 0.00000049 0.00000016 0.00000016 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 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 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 2.80631 2.64674 2.82650 2.62846 2.64790 2.78041 2.38076 2.81822 2.82699 2.83577 2.93334 2.94579 2.09300 2.07867 2.09320 2.97819 2.08759 2.08509 2.09149 2.08392 2.92594 2.10313 2.08952 2.89117 2.08728 2.08671 2.08728 2.09136 2.70892 2.66744 2.66885 2.67760 2.06765 2.67795 2.06701 2.66032 2.06935 2.06944 2.82151 2.68184 2.68218 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2.01095 2.18334 2.08881 2.01968 2.17904 2.08445 2.10096 2.09544 2.08678 2.10182 2.09503 2.08633 2.09429 2.08637 2.10252 2.09589 2.08585 2.10143 2.14843 1.95881 2.17594 2.06205 2.12820 2.09293 1.93485 1.93637 1.83217 1.91280 1.92246 1.92408 2.09518 2.06917 2.11883 2.09151 2.07965 2.11202 2.09448 2.09338 2.09532 2.09743 2.09186 2.09390 2.09484 2.09414 2.09421 3.03838 -1.28873 0.92616 3.06652 -0.08848 2.92972 0.81892 -1.23703 -0.00566 3.13741 3.13844 -0.00813 -1.07619 1.05338 3.13155 0.71119 2.85381 -1.33321 -1.40188 0.74074 2.83691 -0.62408 1.44042 -2.77661 1.51598 -2.70270 -0.63655 -1.20436 0.94008 2.98642 3.06459 -1.07416 0.97218 1.53950 -0.61661 -2.70605 -0.52023 -2.67634 1.51741 -2.67800 1.44909 -0.64036 -1.84197 2.34232 0.25734 0.12363 -1.97528 2.22293 2.27201 0.17311 -1.91187 0.30651 -1.74583 2.43469 2.40735 0.35501 -1.74766 -1.76868 2.46216 0.35950 2.61166 -1.53236 0.52797 0.44097 2.58014 -1.64272 -1.60651 0.53266 2.59299 3.11171 -1.08258 1.04837 0.97227 3.06117 -1.09106 -1.06720 1.02170 -3.13053 -0.03558 3.11069 3.11864 -0.01827 -3.11173 0.03451 0.01590 -3.12104 -3.12812 0.01126 0.00833 -3.13548 -0.00345 3.13959 3.13351 -0.00664 0.00412 3.14048 -3.13527 0.00109 -0.00666 3.14022 3.13348 -0.00283 3.13590 -0.00584 -0.00418 3.13726 -3.14069 0.00097 0.00104 -3.14048 3.14111 0.00050 -0.00063 -3.14124 -0.00066 3.14124 3.14086 -0.00043 -0.00016 -3.14118 3.14044 -0.00058 -0.00013 -3.14155 3.14116 -0.00027 0.00054 -3.14122 3.14156 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000025 0.007275 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 6 13 12 19 14 21 19 7 9 10 7 8 27 28 29 9 30 31 32 33 11 34 35 12 36 37 38 39 14 15 16 17 40 18 41 18 42 43 20 22 23 44 45 46 24 47 25 48 26 49 26 50 51 1.485 1.4006 1.4957 1.3909 1.4012 1.4713 1.2598 1.4913 1.496 1.5006 1.5523 1.5588 1.1076 1.1 1.1077 1.576 1.1047 1.1034 1.1068 1.1028 1.5483 1.1129 1.1057 1.5299 1.1045 1.1042 1.1045 1.1067 1.4335 1.4116 1.4123 1.4169 1.0942 1.4171 1.0938 1.4078 1.0951 1.0951 1.4931 1.4192 1.4194 1.1075 1.1077 1.0999 1.4099 1.095 1.4108 1.0935 1.4157 1.0954 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 14 7 7 9 1 1 1 7 7 8 5 5 5 6 6 28 6 6 6 9 9 30 5 5 5 8 8 32 5 5 5 11 11 34 10 10 10 12 12 36 2 2 2 11 11 38 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 4 19 19 22 3 3 3 44 44 45 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 19 21 9 10 10 7 8 27 8 27 27 6 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 15 15 13 16 16 17 40 40 18 41 41 18 42 42 17 43 43 4 20 20 22 23 23 44 45 46 45 46 46 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 119.407 116.5927 117.4229 102.0715 114.2424 111.9851 104.7439 112.3495 108.9156 103.8497 112.8903 113.7096 106.6332 112.7867 108.3525 111.555 108.9261 108.4819 104.1243 111.5548 110.0362 111.3898 112.0819 107.6899 107.1753 108.5328 110.5632 109.5922 112.8222 108.0809 112.6981 111.602 106.5798 108.8822 109.2819 107.6357 109.5473 110.8263 110.3977 110.8071 108.4658 106.7382 107.3113 109.3815 107.6835 111.3585 112.436 108.5673 115.2188 125.0943 119.6827 115.7248 124.8461 119.4285 120.3752 120.0592 119.5651 120.4267 120.0347 119.5385 119.9936 119.54 120.4663 120.0852 119.5097 120.4045 123.0948 112.2286 124.6765 118.1473 121.937 119.9157 110.8567 110.9456 104.977 109.5928 110.1462 110.2482 120.0444 118.5557 121.3999 119.8356 119.1537 121.0107 120.0057 119.9412 120.0531 120.1736 119.8543 119.9722 120.025 119.9854 119.9896 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 19 19 19 12 12 21 21 14 14 14 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 15 15 1 1 14 14 3 3 13 13 13 13 40 40 14 14 41 41 15 15 42 42 2 2 4 4 19 19 23 23 19 19 22 22 20 20 47 47 20 20 48 48 22 22 49 49 23 23 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 13 13 12 12 12 19 19 14 14 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 8 27 14 15 11 38 39 4 20 13 16 44 45 46 6 28 29 6 28 29 8 32 33 8 32 33 11 34 35 11 34 35 5 28 29 5 28 29 5 28 29 9 30 31 9 30 31 9 30 31 5 32 33 5 32 33 5 32 33 12 36 37 12 36 37 12 36 37 2 38 39 2 38 39 2 38 39 3 16 3 16 17 40 17 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 174.0837 -73.8408 53.0627 175.7024 -5.0595 167.7999 46.8661 -70.9379 -0.2999 179.7819 179.8494 -0.4269 -61.6509 60.3596 179.438 40.7777 163.5565 -76.336 -80.2973 42.4815 162.5891 -35.7621 82.5182 -159.0983 86.8638 -154.8559 -36.4725 -69.0274 53.8548 171.105 175.5593 -61.5584 55.6917 88.18 -35.3669 -155.0874 -29.8451 -153.392 86.8875 -153.4621 82.9911 -36.7294 -105.5122 134.2388 14.7788 7.1175 -113.1315 127.4085 130.1982 9.9492 -109.5108 17.5419 -100.048 139.4748 137.9019 20.312 -100.1652 -101.3623 141.0478 20.5706 149.6819 -87.7463 30.3006 25.292 147.8637 -94.0894 -92.0228 30.5489 148.5958 178.391 -61.9312 60.1669 55.8079 175.4857 -62.4163 -61.0458 58.632 -179.2699 -2.0254 178.235 178.6921 -1.0475 -178.2975 1.965 0.9091 -178.8284 -179.2337 0.6423 0.4805 -179.6435 -0.1958 179.8826 179.543 -0.3786 0.2327 179.9363 -179.6439 0.0596 -0.3803 179.9188 179.5405 -0.1603 179.6463 -0.3614 -0.2704 179.7219 -179.944 0.0645 0.0635 -179.928 179.9714 0.0293 -0.0364 -179.9785 -0.0412 179.9752 179.95 -0.0335 -0.0127 -179.9808 179.9282 -0.0399 -0.008 -179.9983 179.9755 -0.0148 0.0351 -179.9746 180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 330.22899999999976 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038466 0.1099839 0.0891019 -10.01949 -9.95817 -9.95399 -9.95323 -9.92868 -9.92671 -9.92034 -9.91690 -9.91525 -9.91319 -9.91078 -9.91029 -9.91009 -9.90996 -9.90975 -9.89930 -9.89758 -9.89653 -9.89366 -9.89325 -9.88702 -1.01977 -0.98644 -0.96487 -0.93648 -0.84242 -0.79273 -0.77378 -0.72582 -0.70965 -0.69179 -0.68578 -0.67997 -0.67278 -0.65347 -0.62630 -0.62172 -0.57929 -0.56298 -0.55374 -0.54051 -0.53306 -0.52021 -0.50675 -0.50215 -0.48826 -0.48190 -0.46087 -0.44860 -0.43818 -0.43571 -0.42324 -0.41549 -0.41099 -0.41045 -0.40559 -0.40154 -0.39840 -0.39261 -0.39085 -0.38197 -0.37883 -0.37476 -0.36377 -0.35859 -0.35221 -0.33740 -0.33617 -0.32981 -0.32825 -0.32353 -0.32026 -0.31496 -0.31148 -0.30803 -0.30650 -0.29692 -0.29171 -0.28002 -0.27911 -0.27346 -0.27200 -0.26423 -0.24479 -0.23576 -0.23315 -0.22624 -0.20825 -0.17352 -0.16341 -0.07668 -0.04095 -0.02101 -0.01580 0.01486 0.04647 0.06296 0.06568 0.08234 0.09227 0.09731 0.10131 0.10528 0.10654 0.10770 0.11329 0.11469 0.11763 0.12261 0.12955 0.13136 0.13368 0.13739 0.14128 0.14815 0.15331 0.15467 0.15770 0.16045 0.16158 0.16954 0.17527 0.18157 0.18397 0.18775 0.19181 0.20096 0.20680 0.20860 0.21279 0.21434 0.22126 0.23083 0.23295 0.24001 0.24527 0.24794 0.25084 0.25273 0.25800 0.26658 0.26795 0.27431 0.27530 0.28131 0.28378 0.28799 0.29405 0.29519 0.30104 0.30774 0.31322 0.31861 0.32234 0.32616 0.32968 0.33701 0.34230 0.34655 0.35508 0.35710 0.35971 0.36249 0.36849 0.37218 0.37606 0.37854 0.38495 0.38883 0.39107 0.39569 0.39776 0.40031 0.40339 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-0.00201 0.00040 0.00007 -0.00082 -0.00007 0.00015 0.01137 0.00023 -0.00024 0.00055 -0.00013 -0.00011 0.00005 0.00009 -0.00002 -0.00001 0.00007 0.00000 0.00065 -0.00001 -0.00002 0.00000 0.00020 0.00001 -0.00135 0.00000 0.00002 0.00199 -0.00003 0.00010 0.00003 0.00170 0.00183 0.00000 0.00001 0.00002 0.00000 0.00000 0.00011 0.00307 0.00028 -0.00004 0.00061 -0.00024 -0.00259 -0.00016 -0.00147 0.00249 0.00202 -0.00027 -0.00017 0.00105 0.00008 -0.00432 -0.00191 -0.00963 0.00530 0.00038 0.00455 -0.00167 0.00036 0.00122 0.01309 -0.00518 0.03217 -0.00855 0.03009 -0.08768 -0.00960 0.00277 -0.02188 0.03377 -0.00177 -0.00189 -0.02220 0.04305 0.01601 -0.04536 -0.00990 0.01720 -0.03318 -0.03590 0.00279 -0.02194 -0.01252 -0.00136 -0.00876 0.00283 -0.15198 -0.07038 -0.05205 -0.06274 0.01359 0.01966 -0.01043 -0.00061 0.00132 0.01245 -0.00296 0.00340 -0.00225 0.00385 0.00057 0.00304 0.00450 -0.00016 0.00013 -0.00010 0.00015 0.00016 0.00003 -0.00048 0.00069 0.01246 0.01068 0.11044 -0.07000 -0.20464 0.27471 -0.49894 0.40980 0.29919 -0.21400 0.12402 -0.02510 -0.08003 0.10149 -0.42990 -0.39054 0.15070 -0.07753 -0.23531 -0.09167 0.00823 0.21412 0.13385 -0.01197 0.05971 0.12256 0.11177 0.07434 -0.21633 -0.06870 -0.11091 -0.19671 0.16645 -0.26691 -0.76176 0.54978 -0.24230 -0.24908 -0.24894 0.07977 0.26688 0.12503 -0.05530 0.22959 0.01148 -0.20154 0.04980 -0.02664 0.06030 0.05785 0.14912 0.33665 0.65363 0.25519 -0.12739 0.30017 -0.33904 -0.12662 -0.35081 -0.03697 0.12307 0.12201 -0.02854 0.34693 -0.30849 0.93076 -0.56633 0.04691 2.06800 -0.46905 -1.14651 -1.15723 -0.37993 -0.97565 0.14730 -0.62169 0.15110 -0.12714 0.03291 -0.15553 -0.05603 -0.01225 -0.12118 -0.09872 0.21372 0.19616 0.10429 0.14610 0.12679 -0.03615 0.09136 -0.23475 -0.24039 -0.11993 -0.12914 0.17688 0.05115 0.16480 -0.17696 0.01369 -0.34969 -0.82483 0.49230 0.39821 -0.60411 2.48737 2.04237 0.72078 -0.58457 -0.09950 -0.49735 -0.07703 -0.60052 -0.26428 0.30064 -0.32240 1.13579 0.69607 -0.47015 0.15379 0.04057 0.11587 -0.28607 -0.30719 0.06143 0.18502 0.05593 0.33990 0.07451 0.06136 -0.39959 0.32657 -0.11474 0.37120 0.38823 0.84071 -0.17291 0.18979 0.23254 -0.12535 0.00738 -0.01880 0.25421 0.33497 0.17264 -0.16014 0.27815 0.15079 -0.10988 0.42850 -0.79354 0.24452 0.31987 0.09669 -0.38157 -2.08974 1.34869 -0.26074 0.25937 -0.05629 -0.01407 0.54943 0.62789 1.50548 -0.69171 0.10116 2.39546 -1.49577 0.76942 0.37477 -0.61666 0.00280 0.02209 0.49797 -0.92120 -0.28361 -1.38278 1.01290 0.84895 -0.05819 0.07413 -0.00775 0.01979 -0.01532 -0.04915 0.04601 -0.00927 0.09832 0.01057 0.00029 -0.00576 0.01645 -0.05970 -0.07281 0.00030 0.00732 -0.00545 0.06607 -0.00846 -0.00137 0.01710 0.00084 -0.00380 -0.02096 -0.00026 -0.00020 -0.00847 0.00097 0.00367 -0.00102 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.6086 -0.0945 -1.0795 1.2428 -134.4872 -148.9528 -147.3638 10.2770 0.6747 -3.6798 9.1141 -5.3515 -3.7625 10.2770 0.6747 -3.6798 -107.0964 34.7560 -22.5501 -13.3106 -32.8155 -55.9598 -6.0026 8.2057 37.6390 -22.0104 -10321.7280 -3637.1069 -1515.1545 -423.3971 118.2893 -730.7095 599.6980 102.3149 573.7945 -2225.1459 -2021.7445 -841.1677 94.1474 10.8536 -265.6923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159857 0.0940283 0.0761222 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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17196 LenP2D= 51843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.44D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.89607876121 -1169.04064263260 -0.144563871398 -1169.17220389730 -0.131561264701 -1168.20978961613 0.962414281176 -1169.21025562169 -1.000466005565 -1169.30897109603 -0.098715474339 -1169.31238787344 -0.003416777407 -1169.31290508076 -0.000517207317 -1169.31298146098 -0.000076380225 -1169.31299022857 -0.000008767590 -1169.31303699435 -0.000046765777 -1169.31304720747 -0.000010213127 -1169.31304511710 0.000002090375 -1169.31304743352 -0.000002316418 -1169.31304750955 -0.000000076034 -1169.31304751065 -0.000000001101 -1169.31304751074 -0.000000000084 -1169.31304751085 -0.000000000112 -1169.31304751 18 1.164670842723e+03 -7.387270481929e+03 2.723640786402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39449976e-01 -3.71775838e-02 -4.24690041e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005393248 -0.000520270 0.000293759 -0.007180283 0.003857007 -0.011258392 -0.002517785 0.001218742 -0.000776489 0.018008435 -0.023961015 0.060295588 0.004681972 -0.004242382 0.012116117 -0.009197894 -0.001203981 0.000475840 -0.004198421 0.007662171 -0.015214041 0.009917923 0.002133375 0.001922426 -0.007727239 0.010074688 -0.010860397 0.000472275 0.012570204 0.000359797 -0.001578066 0.004724561 0.000632545 0.003839795 -0.001194005 -0.008856566 -0.005640803 -0.007983929 0.013340199 0.003072642 0.011301181 -0.012340342 0.007591397 0.000267222 -0.004554833 0.003194109 -0.006506351 0.005140420 0.009116294 0.003169668 -0.007856518 0.003078759 -0.008963036 0.008008572 -0.021055277 0.013143701 -0.046215375 0.005780433 -0.000154152 0.007433961 -0.016939793 0.010095559 -0.002256443 0.002173197 -0.003841349 0.008746448 0.004376465 0.008124835 -0.008513598 -0.004675344 -0.006783123 0.006054909 -0.001837958 0.003617892 -0.008482417 -0.010299324 -0.004613951 -0.004346319 0.000591893 -0.000453308 -0.003269238 0.005366191 0.005788562 -0.002437064 0.002555230 -0.000344391 0.000284068 0.001956070 0.000687093 -0.002500912 -0.001035531 -0.001862651 -0.001066578 0.002517087 -0.001573642 0.000957780 -0.003778226 -0.000791053 0.000527336 -0.000707713 -0.000662646 0.000458478 0.001688532 -0.003802180 -0.002240013 0.000536600 -0.002175974 0.001653500 0.005420201 -0.000441354 0.001805265 -0.001767194 0.007276949 0.008055078 0.000886199 0.000710233 -0.000748207 0.001384145 0.004105040 -0.004196796 -0.002218812 -0.003019322 0.004123078 0.004767251 -0.000659020 -0.001341671 0.003481385 -0.002896160 0.001660321 0.000669261 -0.009751508 0.000614557 0.003868177 -0.001820500 0.009315949 0.002334367 -0.007388546 0.006579332 0.001526624 0.000524795 0.000985489 0.000255088 -0.000257870 0.000818205 -0.002459927 -0.002927487 0.002139828 -0.001452376 0.001244857 -0.003930528 -0.003446785 -0.001503178 -0.001536114 0.060295588 0.008729716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.33255809282 -1169.33257201633 -0.000013923512 -1169.33257175051 0.000000265820 -1169.33257211394 -0.000000363434 -1169.33257213485 -0.000000020907 -1169.33257213868 -0.000000003824 -1169.33257213938 -0.000000000707 -1169.33257213951 -0.000000000128 -1169.33257213952 -0.000000000014 -1169.33257214 9 1.163556934203e+03 -7.235374783700e+03 2.648383823351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800061 -18.784168 -18.782989 -18.754810 -13.987585 -10.025345 -9.958840 -9.958083 -9.957711 -9.942558 -9.931973 -9.926851 -9.918897 -9.918872 -9.918315 -9.915649 -9.915426 -9.915190 -9.915093 -9.911066 -9.901396 -9.900601 -9.900382 -9.898068 -9.897725 -9.890863 -1.001226 -0.968273 -0.950492 -0.923225 -0.845565 -0.786711 -0.766916 -0.723693 -0.704739 -0.689668 -0.683329 -0.674060 -0.669509 -0.651454 -0.624008 -0.618679 -0.579665 -0.560835 -0.553135 -0.539844 -0.532188 -0.519074 -0.507428 -0.502544 -0.483289 -0.476447 -0.456298 -0.445817 -0.438333 -0.432641 -0.423790 -0.414612 -0.412187 -0.404048 -0.401180 -0.399630 -0.397895 -0.391122 -0.387238 -0.381592 -0.377562 -0.370168 -0.365233 -0.358758 -0.347887 -0.336615 -0.331876 -0.328864 -0.326754 -0.322075 -0.319287 -0.317609 -0.316214 -0.309266 -0.306294 -0.297011 -0.292792 -0.288844 -0.275636 -0.269652 -0.267269 -0.263824 -0.251291 -0.235227 -0.234675 -0.225624 -0.206323 -0.173323 -0.164459 -0.084369 -0.044989 -0.025539 -0.018975 0.004327 0.037432 0.056594 0.063052 0.075577 0.090332 0.093508 0.098774 0.100176 0.103155 0.104741 0.108458 0.110963 0.115620 0.118350 0.125466 0.126434 0.128895 0.132986 0.135886 0.149783 0.150858 0.153666 0.156265 0.157654 0.165577 0.170018 0.173695 0.178177 0.182436 0.182973 0.188038 0.189929 0.196152 0.203917 0.206301 0.208164 0.213162 0.219477 0.223661 0.227624 0.238523 0.244930 0.248173 0.251561 0.257136 0.260187 0.265010 0.267418 0.270229 0.272339 0.274895 0.282206 0.285258 0.290734 0.292231 0.299750 0.302888 0.305665 0.317786 0.318471 0.323454 0.328325 0.338347 0.342117 0.344240 0.349185 0.355990 0.357505 0.362810 0.366153 0.369815 0.375319 0.377659 0.382937 0.385589 0.389299 0.390518 0.393179 0.395138 0.399743 0.403980 0.409020 0.410453 0.416095 0.418058 0.426742 0.430275 0.432441 0.437022 0.446009 0.452223 0.458191 0.462619 0.466146 0.470983 0.476438 0.479718 0.489025 0.504188 0.509560 0.519099 0.526300 0.536233 0.556352 0.564901 0.585055 0.591618 0.604512 0.615590 0.619515 0.620426 0.629765 0.635699 0.655438 0.658816 0.660057 0.682054 0.706455 0.708839 0.722514 0.749558 0.761440 0.770541 0.782389 0.801112 0.818157 0.841876 0.855432 0.867476 0.872605 0.884038 0.893703 0.905624 0.905871 0.926446 0.930833 0.933933 0.935135 0.950538 0.959953 0.976939 0.979837 0.984992 0.994543 1.000486 1.011459 1.019225 1.025872 1.042290 1.058989 1.073923 1.074972 1.080276 1.087179 1.109306 1.114290 1.120417 1.132756 1.158963 1.161227 1.175568 1.180647 1.193815 1.223016 1.237771 1.247232 1.256929 1.262664 1.278527 1.312357 1.316591 1.349132 1.366196 1.378169 1.438764 1.457189 1.483450 1.486863 1.505811 1.636105 1.687598 1.784625 1.815457 1.870108 22.274532 22.276973 22.471479 22.479567 22.526604 22.539012 22.547000 22.552368 22.581299 22.583463 22.590558 22.602260 22.646123 22.657970 22.664985 22.667811 22.673505 22.681364 22.688657 22.766965 22.783572 31.557917 41.521375 41.569001 41.573425 41.594416 29.115493 29.116506 29.115489 29.116947 22.049155 15.956339 15.959518 15.956562 15.955062 15.958447 15.957656 15.953693 15.957872 15.956252 15.956154 15.954326 15.955495 15.955846 15.955274 15.958212 15.954760 15.954899 15.957125 15.955612 15.956378 15.956550 2.484379 2.459727 2.584058 2.809374 1.677064 1.509840 1.583019 1.488629 1.643288 1.635996 1.623264 1.695114 1.600331 1.561574 1.659053 1.650421 1.610531 1.577831 1.505559 1.521953 1.560040 1.441050 1.471461 1.489363 1.287311 1.345774 1.556203 1.190881 1.414257 1.247899 1.349560 1.259813 1.642283 1.265633 1.232108 1.296704 1.265521 1.710089 1.380201 1.202233 1.368100 1.408328 1.339938 1.501972 1.332553 1.270844 1.199004 1.327363 1.391048 1.398756 1.351687 1.477316 1.337753 1.385257 1.482952 1.377315 1.848600 1.381070 1.945914 1.490035 1.652851 2.192860 2.158097 1.310956 1.205013 2.442602 1.495285 1.840868 1.779122 1.783569 1.391426 1.532894 1.611913 1.910889 2.008904 2.166839 1.655891 1.544851 1.393861 1.326992 1.351159 1.173713 1.300721 1.738339 1.323620 1.440191 1.620841 1.461612 1.309412 1.196010 1.474403 1.263911 1.206712 1.435147 1.463725 1.217417 1.354638 1.337761 1.537835 1.424607 1.335038 1.405766 1.606000 1.548771 2.025526 1.498661 1.753710 1.638321 1.249195 1.257285 1.410433 1.554553 1.456065 1.318158 1.582140 1.372142 1.467582 1.455576 1.263489 1.482026 1.425400 1.599251 1.382180 1.569419 1.406876 1.362778 1.588252 1.587583 1.417987 1.386400 1.956833 1.737185 1.513592 1.355391 1.708036 1.324197 1.712442 1.553772 1.663299 1.765128 1.816048 1.834134 1.604326 1.798753 1.876353 1.625827 1.820633 1.715696 1.700796 1.885619 1.927776 1.695574 1.876442 1.980097 2.103015 2.228165 1.926293 1.933433 1.936336 1.847857 2.086117 2.026768 2.089865 2.249689 1.918200 2.166361 2.077684 2.108394 2.136612 1.807691 1.914047 1.802263 1.666902 2.067251 2.015099 2.555834 1.989836 2.050468 1.840117 2.094166 2.162839 2.259656 2.658975 1.936834 3.324327 2.444087 1.953575 2.055542 1.944571 1.871327 2.283180 2.693355 2.703485 2.639207 2.542694 2.514013 2.589616 2.629907 2.337485 2.570366 2.645552 2.666647 2.668508 2.769784 2.889539 2.879815 2.927445 2.927736 2.791020 2.868217 2.899183 2.929734 2.945065 2.948043 2.961644 2.937433 2.869545 2.860621 2.977977 2.993831 2.970676 2.921753 2.994347 2.892588 2.609205 2.785250 2.680240 2.597789 2.703971 2.767029 2.644490 2.782926 2.753798 2.688780 2.828020 2.717041 2.688781 2.734022 2.878428 2.872347 2.754978 2.791124 2.875771 2.802976 2.872063 2.964185 2.979701 2.993810 2.986012 3.099026 2.945125 3.073265 3.088829 4.151777 5.022788 5.367364 5.405065 5.387986 57.409909 57.409178 57.412006 57.408687 57.409151 57.400163 57.405745 57.397677 57.399585 57.400195 57.406707 57.404534 57.392146 57.391180 57.390569 57.380871 57.396334 57.382402 57.395838 57.380899 57.382218 80.071574 105.849220 105.840658 105.841132 105.840428 1.163556934203D+03 PT26413.600S 2017-11-19T20:21:52.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85933 0.94057 0.91177 1.17360 1.14013 1.14040 0.36077 0.31516 0.30216 1.13232 0.85933 0.94506 0.89064 1.09645 1.14165 1.20867 0.28528 0.32882 0.38913 1.13228 0.85936 0.94256 0.90173 1.05898 1.21869 1.17189 0.25262 0.39611 0.33233 1.13241 0.85926 0.96621 0.84481 1.19841 1.14864 1.07509 0.38790 0.40557 0.24780 1.15959 0.83062 0.84921 0.75962 1.00824 0.99242 0.95736 0.20115 0.17247 0.12663 1.17448 0.81396 0.75073 0.55748 0.91325 0.84333 0.78773 0.06018 0.08608 0.06421 1.17433 0.81404 0.72884 0.69965 0.88305 0.83673 0.91463 0.12941 0.12496 0.20946 1.17427 0.81421 0.72711 0.61155 0.89978 0.85068 0.92911 0.16049 0.06628 0.26060 1.17436 0.81414 0.73323 0.63693 0.77807 0.89536 0.95106 0.07589 0.13837 0.22412 1.17435 0.81417 0.73116 0.64114 0.88848 0.93567 0.79775 0.10326 0.18789 0.08335 1.17425 0.81417 0.72406 0.63456 0.88224 0.86437 0.93185 0.13011 0.08220 0.21003 1.17441 0.81402 0.74841 0.65411 0.75420 0.87056 0.96587 0.07684 0.06853 0.20134 1.17434 0.81394 0.77383 0.26292 0.87834 0.82087 0.87634 0.03063 0.07855 0.02321 1.17436 0.81389 0.77210 0.29443 0.78635 0.90032 0.88213 0.00898 0.10654 0.08054 1.17428 0.81413 0.74757 0.49788 0.89764 0.88035 0.88268 0.04565 0.16653 0.23292 1.17428 0.81412 0.74744 0.50794 0.90855 0.86704 0.88209 0.02639 0.19710 0.21321 1.17435 0.81414 0.75016 0.52449 0.92316 0.84655 0.86059 0.15294 0.10444 0.10748 1.17435 0.81414 0.75091 0.52407 0.90557 0.86150 0.86213 0.07027 0.17344 0.11105 1.17451 0.81384 0.80739 0.18007 0.87741 0.78425 0.83521 0.07730 0.12722 0.11216 1.17431 0.81387 0.75570 0.45035 0.86808 0.85640 0.90533 0.02365 0.06391 -0.12278 1.17430 0.81421 0.74688 0.71367 0.95475 0.88400 0.82023 0.21739 0.15005 0.11057 1.17438 0.81400 0.75510 0.54716 0.87936 0.82164 0.91848 0.09608 0.15335 0.19645 1.17438 0.81398 0.75552 0.55288 0.88752 0.83887 0.89225 0.10426 0.20615 0.11135 1.17438 0.81413 0.75611 0.50880 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0.85265 0.83100 0.23027 0.13765 0.12322 1.17441 0.81402 0.75576 0.55668 0.90430 0.86654 0.83198 0.10258 0.13074 0.20494 1.17441 0.81400 0.75557 0.56481 0.89298 0.89216 0.81744 0.05502 0.20126 0.16772 1.17441 0.81416 0.75578 0.52165 0.89113 0.88669 0.82845 0.02530 0.17841 0.14511 1.17441 0.81415 0.75572 0.51937 0.89724 0.87163 0.83678 0.06774 0.07846 0.20247 1.17445 0.81416 0.75968 0.52489 0.91047 0.86497 0.81705 0.16044 0.06872 0.12824 0.51730 0.26017 0.51327 0.23545 0.51401 0.26703 0.51321 0.26363 0.51071 0.23149 0.51674 0.25387 0.51620 0.26724 0.51225 0.25696 0.51825 0.27169 0.51356 0.25897 0.51346 0.26432 0.50794 0.20807 0.51438 0.26612 0.51667 0.23832 0.51561 0.23983 0.51616 0.26110 0.51610 0.26089 0.51209 0.27095 0.51227 0.27441 0.50688 0.18334 0.51077 0.22182 0.51175 0.21662 0.51542 0.25227 0.51541 0.25347 0.51546 0.25271 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277754 -0.281895 -0.270336 -0.279157 -0.046163 -0.046345 -0.518020 -0.480979 -0.436697 -0.342296 -0.419707 -0.302072 0.266164 0.179520 -0.326061 -0.332501 -0.258216 -0.252015 0.206998 0.213850 -0.580273 -0.341951 -0.335374 -0.221082 -0.217981 -0.223071 0.222531 0.251281 0.218961 0.223157 0.257801 0.229399 0.216562 0.230796 0.210066 0.227469 0.222220 0.283988 0.219503 0.245016 0.244557 0.222738 0.223012 0.216957 0.213319 0.309783 0.267409 0.271632 0.232309 0.231120 0.231829 0.00000 1.21450408e-01 1.60293039e-01 -1.94390501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3087 0.4074 -0.4941 0.7109 -128.2166 -146.1064 -149.9203 10.6573 0.3554 -5.5840 13.1978 -4.6920 -8.5058 10.6573 0.3554 -5.5840 -128.0876 22.7183 -18.7204 -16.0271 -21.8292 -57.2559 9.1238 12.2154 38.2758 -21.8365 -11976.0199 -3638.7411 -1359.1038 -542.4178 340.9439 -863.3836 712.2519 175.0804 715.5592 -2584.1614 -2478.1836 -822.6500 50.9964 31.5033 -351.1968 0 -1169.3325721 3.128E-9 1.887E-5 9.812251,-3.488373,-6.323878,7.9234265,0.2642094,-4.1515827 C01 [X(C21H25N1O4)] 0.1214504 0.160293 -0.1943905 @ 0.000015137 0.000038102 0.000021883 -0.000025728 0.000010777 -0.000003305 -0.000001794 0.000008909 0.000032289 0.000031912 -0.000028451 0.000018614 -0.000005299 -0.000020228 0.000017353 0.000021696 -0.000003118 -0.000039597 0.000002077 0.000037067 0.000036609 0.000015096 -0.000016235 -0.000035902 0.000005065 -0.000014163 0.000015043 -0.000032220 0.000106240 -0.000049188 -0.000011445 -0.000056581 -0.000008161 0.000040794 0.000000239 -0.000015109 -0.000025591 0.000023063 -0.000042778 0.000015964 -0.000043563 0.000008001 0.000001624 0.000007834 -0.000010453 -0.000020927 -0.000000171 0.000010737 0.000006590 -0.000022207 0.000012478 0.000019344 0.000014192 -0.000018837 -0.000012822 0.000010251 0.000005295 -0.000002497 -0.000012168 0.000007016 -0.000001222 -0.000021051 -0.000051605 -0.000001258 0.000004308 0.000007274 0.000015809 0.000009645 -0.000005195 -0.000003298 -0.000011393 0.000001037 -0.000016028 0.000004161 -0.000006634 -0.000001315 -0.000000288 -0.000001028 0.000007301 0.000002254 0.000006186 0.000010687 -0.000002843 0.000004951 -0.000025483 -0.000007145 -0.000016044 -0.000008785 -0.000015358 0.000024974 -0.000005048 0.000008604 0.000027293 -0.000009743 0.000008194 -0.000004919 0.000018538 -0.000013093 0.000005008 0.000025991 -0.000023450 0.000003154 0.000011819 -0.000004880 0.000016392 -0.000012596 -0.000012965 0.000004657 0.000005230 0.000006238 0.000004543 -0.000030593 0.000018467 -0.000004258 0.000002661 -0.000005207 0.000012251 -0.000000758 0.000000368 0.000008029 0.000011908 0.000001129 -0.000005189 0.000001823 -0.000002019 0.000001054 0.000004365 -0.000001696 -0.000006631 -0.000007916 0.000009985 0.000000095 -0.000010856 0.000005000 0.000010186 -0.000013397 0.000005990 0.000005424 0.000003350 -0.000002942 -0.000005836 -0.000003968 0.000000480 0.000003765 -0.000002167 0.000001007 -0.000000953 0.000000123 -0.000002633 -0.000000914 -0.000002147 0.000001344 0.000000947 330.22899999999976 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211400 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22377.inp" -scrdir="/scratch/" chk=000211400-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 000211400 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000057 0.067998 0.020554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.700122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.1014299072 310 724 310 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 51 51 51 1.00e+00 60 F C21H25NO4 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 0 330.22899999999976 AuxInfo=1/0/N:21,26,24,25,18,17,11,22,23,16,15,8,10,9,12,7,20,6,14,13,19,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,23.1/rA:51OOOO1NCCCCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s5s8;s5;s10;s2s11;s1;s3s13;s13;s14;s15;s16s17;s2s4;s19;s3;s20;s20;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159858 0.0940283 0.0761222 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= 21321 NPrTT= 108501 LenC2= 17196 LenP2D= 51843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.44D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.92723426591 -1169.06099656624 -0.133762300335 -1169.14295818006 -0.081961613815 -1168.39097000154 0.751988178521 -1169.26350232595 -0.872532324415 -1169.31421550005 -0.050713174098 -1169.33180499503 -0.017589494985 -1169.33269668880 -0.000891693763 -1169.33276776766 -0.000071078861 -1169.33278336526 -0.000015597604 -1169.33268120587 0.000102159389 -1169.33268952543 -0.000008319553 -1169.33268658957 0.000002935854 -1169.33268984333 -0.000003253763 -1169.33268997737 -0.000000134035 -1169.33268997875 -0.000000001380 -1169.33268997890 -0.000000000151 -1169.33268997893 -0.000000000028 -1169.33268998 18 1.163556387369e+03 -7.235374008573e+03 2.648383501318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.30D+02 1.20D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.87D+02 2.74D+00. 153 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.37D-01 9.44D-02. 153 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.21D-04 1.33D-03. 90 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.17D-08 2.01D-05. 10 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.42D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.88D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.157 1.373 270.085 -10.751 16.217 150.579 533.801 -13.480 507.188 -22.778 56.125 258.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8132.800S 2017-11-19T20:55:58.000+01:00 -18.80006 -18.78419 -18.78299 -18.75482 -13.98760 -10.02535 -9.95885 -9.95809 -9.95772 -9.94256 -9.93198 -9.92685 -9.91890 -9.91887 -9.91832 -9.91565 -9.91542 -9.91519 -9.91509 -9.91107 -9.90139 -9.90060 -9.90039 -9.89807 -9.89773 -9.89087 -1.00123 -0.96827 -0.95049 -0.92323 -0.84558 -0.78671 -0.76692 -0.72369 -0.70474 -0.68967 -0.68333 -0.67406 -0.66951 -0.65145 -0.62401 -0.61868 -0.57967 -0.56084 -0.55314 -0.53984 -0.53219 -0.51908 -0.50743 -0.50254 -0.48329 -0.47645 -0.45630 -0.44583 -0.43833 -0.43264 -0.42379 -0.41461 -0.41219 -0.40405 -0.40118 -0.39963 -0.39790 -0.39112 -0.38724 -0.38159 -0.37757 -0.37017 -0.36523 -0.35876 -0.34789 -0.33661 -0.33188 -0.32887 -0.32675 -0.32208 -0.31929 -0.31761 -0.31621 -0.30927 -0.30629 -0.29701 -0.29279 -0.28884 -0.27564 -0.26966 -0.26727 -0.26383 -0.25129 -0.23523 -0.23468 -0.22563 -0.20632 -0.17332 -0.16447 -0.08437 -0.04499 -0.02554 -0.01898 0.00432 0.03741 0.05659 0.06303 0.07557 0.09033 0.09350 0.09877 0.10018 0.10315 0.10474 0.10844 0.11096 0.11562 0.11835 0.12547 0.12644 0.12890 0.13299 0.13589 0.14978 0.15086 0.15366 0.15626 0.15765 0.16557 0.17003 0.17369 0.17818 0.18244 0.18296 0.18804 0.18993 0.19616 0.20392 0.20630 0.20817 0.21316 0.21948 0.22366 0.22761 0.23852 0.24493 0.24818 0.25155 0.25712 0.26018 0.26501 0.26741 0.27023 0.27234 0.27490 0.28220 0.28527 0.29072 0.29224 0.29977 0.30287 0.30565 0.31778 0.31849 0.32348 0.32832 0.33835 0.34212 0.34423 0.34918 0.35597 0.35751 0.36281 0.36616 0.36980 0.37530 0.37764 0.38293 0.38559 0.38928 0.39056 0.39319 0.39515 0.39973 0.40397 0.40903 0.41044 0.41609 0.41798 0.42670 0.43027 0.43242 0.43701 0.44599 0.45215 0.45817 0.46261 0.46615 0.47099 0.47644 0.47972 0.48902 0.50416 0.50954 0.51905 0.52630 0.53618 0.55632 0.56486 0.58506 0.59161 0.60448 0.61559 0.61946 0.62043 0.62976 0.63568 0.65546 0.65883 0.66010 0.68205 0.70644 0.70886 0.72250 0.74954 0.76141 0.77051 0.78238 0.80112 0.81815 0.84186 0.85544 0.86745 0.87259 0.88402 0.89370 0.90562 0.90588 0.92644 0.93083 0.93393 0.93513 0.95053 0.95995 0.97694 0.97984 0.98498 0.99455 1.00049 1.01148 1.01921 1.02586 1.04234 1.05897 1.07393 1.07496 1.08028 1.08717 1.10930 1.11428 1.12041 1.13274 1.15896 1.16125 1.17557 1.18066 1.19383 1.22302 1.23777 1.24724 1.25693 1.26266 1.27853 1.31236 1.31658 1.34912 1.36620 1.37815 1.43877 1.45720 1.48347 1.48685 1.50582 1.63611 1.68759 1.78461 1.81540 1.87008 22.27453 22.27697 22.47147 22.47956 22.52660 22.53900 22.54700 22.55236 22.58130 22.58346 22.59056 22.60226 22.64612 22.65797 22.66498 22.66781 22.67350 22.68136 22.68865 22.76697 22.78357 31.55790 41.52137 41.56899 41.57341 41.59442 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277693 -0.281828 -0.270251 -0.279122 -0.046310 -0.046828 -0.517532 -0.480940 -0.436707 -0.342232 -0.419742 -0.302151 0.266409 0.179518 -0.326358 -0.332631 -0.258235 -0.251972 0.206923 0.213876 -0.580278 -0.341844 -0.335480 -0.221119 -0.217979 -0.223073 0.222561 0.251199 0.218927 0.223168 0.257824 0.229421 0.216560 0.230855 0.210062 0.227471 0.222218 0.284028 0.219516 0.245033 0.244597 0.222739 0.222994 0.216966 0.213348 0.309786 0.267363 0.271667 0.232318 0.231130 0.231827 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 O N C C C C C C C C C C C C C C C C C C C C C -0.277693 -0.281828 -0.270251 -0.279122 -0.046310 0.175733 -0.047406 0.000052 0.009274 0.098685 0.029948 0.201393 0.266409 0.179518 -0.081325 -0.088033 -0.035496 -0.028978 0.206923 0.213876 0.159822 -0.074481 -0.063813 0.011199 0.013151 0.008754 0.00000 -1.62720833e-01 -2.03070177e-01 -1.01917453e-01 3.28156937e+02 1.37334812e+00 2.70084835e+02 -1.07512442e+01 1.62174047e+01 1.50579462e+02 -2.5733 -0.0008 -0.0004 0.0003 5.9029 9.3131 17.5168 25.2604 34.0196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4116 25.2319 33.9932 39.2975 40.7270 55.3715 69.5106 75.9844 85.7625 108.8861 114.2171 132.6594 158.0523 167.8682 202.3788 209.6759 215.6502 225.6533 263.4233 276.0155 291.8307 311.0841 321.6667 338.2802 378.4834 403.8023 415.4038 416.0301 442.7788 451.6364 460.7786 485.5943 514.5134 557.3373 560.3994 584.0539 614.0705 648.6207 662.3190 680.8012 702.6949 703.0115 722.5676 735.7033 740.0414 764.1312 776.0284 795.9907 801.6723 813.7329 825.6003 828.9628 858.2319 865.7470 889.9105 898.7455 908.2973 914.9921 937.2425 950.3933 953.6195 955.4681 974.8272 990.6229 996.8361 1008.3529 1008.5375 1021.1890 1038.9830 1045.2259 1047.0299 1064.2151 1075.8531 1086.3112 1093.9299 1105.0623 1110.7958 1117.7851 1138.5802 1163.3790 1173.3958 1173.7961 1181.6289 1184.0385 1188.5616 1194.9343 1212.6083 1215.1985 1242.9783 1247.8389 1273.8363 1274.7378 1276.7621 1282.1369 1294.9259 1300.4293 1311.7555 1314.1547 1326.2444 1328.4766 1378.1231 1389.6687 1393.9566 1402.5144 1428.9457 1437.8724 1443.8551 1447.9076 1453.6267 1472.9782 1475.0465 1477.1715 1477.8867 1480.6850 1489.3981 1492.3181 1493.4251 1581.3058 1593.2469 1597.8674 1609.4272 1613.5594 2933.4503 2956.2243 2988.0142 2992.6334 2998.3851 3002.8740 3015.2141 3020.9916 3025.6451 3046.6023 3063.2601 3071.0290 3088.8797 3089.9544 3107.3558 3123.7854 3129.5322 3132.5851 3142.2499 3147.5951 3154.9866 3161.7037 3167.0113 3173.7874 3179.7962 5.5332 4.2465 4.5120 3.7711 5.0956 5.0570 5.3292 5.0781 3.1437 3.2550 2.9296 3.7633 3.6191 4.1665 3.2924 4.5119 3.7883 3.7342 1.8081 3.5143 3.2002 1.8174 3.7625 3.8196 2.8347 2.8351 3.0747 3.3650 3.6410 3.4710 3.3361 4.6411 4.9041 4.0937 4.1129 6.5582 6.4421 3.2903 5.8655 5.0095 1.6228 3.1474 3.7451 2.6223 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