Gaussian 09 GINC-KIMIK2033 CBGUSER 000000826 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.1824999999998 0 1 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5573.inp" -scrdir="/scratch/" chk=000000826.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000826 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 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 19 19 19 20 20 25 26 26 27 27 27 21 22 46 22 23 53 24 52 23 24 25 15 21 41 20 25 42 18 43 44 26 50 51 14 15 28 29 16 30 31 22 32 18 33 34 19 20 35 36 23 37 21 38 39 24 40 26 27 45 47 48 49 1.2281 1.3546 0.9809 1.2265 1.3592 0.9809 1.3591 0.981 1.2227 1.2242 1.2293 1.4399 1.3897 1.016 1.4406 1.3905 1.0161 1.462 1.0194 1.0195 1.4607 1.0193 1.0195 1.5352 1.5335 1.0974 1.0978 1.533 1.0959 1.0941 1.5223 1.0964 1.5361 1.0975 1.0983 1.5299 1.5311 1.0976 1.0978 1.5161 1.0949 1.5197 1.0964 1.0962 1.5158 1.0951 1.5234 1.5236 1.0961 1.0938 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 24 15 15 21 20 20 25 18 18 43 26 26 50 14 14 14 15 15 28 13 13 13 16 16 30 9 9 9 13 13 22 14 14 14 18 18 33 19 19 19 20 20 35 11 11 11 16 16 23 17 17 17 21 21 38 10 10 10 17 17 24 1 1 9 2 2 3 4 4 6 5 5 7 8 8 10 12 12 12 25 25 27 26 26 26 47 47 48 2 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 46 53 52 21 41 41 25 42 42 43 44 44 50 51 51 15 28 29 28 29 29 16 30 31 30 31 31 13 22 32 22 32 32 18 33 34 33 34 34 20 35 36 35 36 36 16 23 37 23 37 37 21 38 39 38 39 39 17 24 40 24 40 40 9 19 19 3 15 15 6 18 18 7 20 20 10 26 26 25 27 45 27 45 45 47 48 49 48 49 49 111.9494 111.8634 111.8585 122.8341 117.8991 119.2666 122.958 117.8629 119.163 109.4952 109.6267 106.1553 109.6721 109.5787 106.1994 115.1111 108.7754 108.2988 109.1897 108.7344 106.3779 113.3379 109.6006 108.1682 109.1835 109.2251 107.1355 111.2605 111.0939 108.0016 109.7907 109.6502 106.9243 113.3296 108.8789 108.6758 109.2015 109.7965 106.7436 113.4031 109.2578 108.5917 109.108 109.9974 106.2314 111.9543 107.4577 108.2148 109.7867 110.6322 108.6846 113.6135 109.3579 109.472 107.1868 110.0209 106.9544 112.4315 106.5377 108.9197 110.2487 110.9968 107.4902 124.919 123.2895 111.7794 122.2133 114.8286 122.9571 123.2952 110.375 126.3286 122.8326 111.8861 125.2383 124.5793 123.2512 112.1666 108.312 110.2467 109.4292 110.2872 109.8137 108.7417 112.1931 111.175 110.3325 108.1445 107.0431 107.7582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 46 46 53 53 52 52 21 21 21 41 41 41 15 15 41 41 25 25 25 42 42 42 20 20 42 42 43 43 43 44 44 44 50 50 50 51 51 51 15 15 15 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 9 9 13 13 32 32 14 14 14 33 33 33 34 34 34 20 20 20 35 35 35 36 36 36 19 19 19 35 35 35 36 36 36 11 11 16 16 37 37 17 17 38 38 39 39 10 10 17 17 40 40 8 8 8 10 10 10 12 12 12 25 25 25 45 45 45 2 2 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 22 23 23 24 24 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 25 25 25 25 18 18 18 18 18 18 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 3 15 6 18 7 20 13 22 32 13 22 32 1 19 1 19 17 24 40 17 24 40 8 26 8 26 16 23 37 16 23 37 25 27 45 25 27 45 16 30 31 16 30 31 16 30 31 9 22 32 9 22 32 9 22 32 18 33 34 18 33 34 18 33 34 2 3 2 3 2 3 11 23 37 11 23 37 11 23 37 21 38 39 21 38 39 21 38 39 10 24 40 10 24 40 10 24 40 4 6 4 6 4 6 1 9 1 9 1 9 5 7 5 7 5 7 12 27 45 12 27 45 47 48 49 47 48 49 47 48 49 -0.0467 -179.6897 -0.0027 179.6151 0.8278 178.5547 91.7171 -145.6337 -28.6702 -88.0849 34.5642 151.5278 -0.0042 178.7615 179.7953 -1.439 122.9259 -116.1996 -0.5292 -58.5516 62.3229 177.9933 -0.0113 -179.4049 -178.5154 2.091 58.706 179.3285 -63.4759 174.7856 -64.5919 52.6037 179.4192 58.6656 -60.8886 -64.3746 174.8719 55.3177 177.8999 -59.8561 56.6329 -59.2303 63.0137 179.5027 55.99 178.234 -65.277 64.9267 -58.4698 -175.6635 -57.7216 178.8819 61.6882 -173.3988 63.2047 -53.989 178.8345 57.0974 -58.8138 56.3587 -65.3783 178.7105 -60.4945 177.7685 61.8572 -4.7237 175.6362 118.7705 -60.8695 -122.3441 58.0158 -179.1939 61.5462 -58.4041 -57.6375 -176.8974 63.1524 59.0792 -60.1806 179.8691 -58.4584 -178.1549 64.9695 63.4825 -56.214 -173.0896 178.9441 59.2476 -57.628 -62.3003 178.9806 59.9875 175.6754 56.9563 -62.0368 59.5159 -59.2032 -178.1963 147.3008 -33.0957 -90.7174 88.8861 30.4123 -149.9843 -31.2113 149.9995 89.7117 -89.0776 -154.3389 26.8719 146.3994 -35.9391 -91.338 86.3235 29.7714 -152.5671 -91.5189 29.2096 149.0305 87.8841 -151.3875 -31.5665 61.9641 -59.2819 -178.7778 -57.599 -178.8449 61.6591 -178.0657 60.6884 -58.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19309 LenP2D= 58357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.71D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00122 0.00243 0.00283 0.00348 0.00363 0.00412 0.00432 0.00443 0.00489 0.00529 0.00580 0.00684 0.00738 0.00773 0.01114 0.01308 0.01454 0.01616 0.01845 0.02118 0.02210 0.02232 0.02290 0.02954 0.03218 0.03444 0.03577 0.03603 0.03830 0.03935 0.04134 0.04414 0.04645 0.04726 0.04769 0.04794 0.04902 0.04959 0.05096 0.05229 0.05284 0.05404 0.05469 0.05541 0.05710 0.05722 0.05781 0.06085 0.06313 0.06658 0.06828 0.07028 0.08214 0.08308 0.08425 0.08643 0.09280 0.09614 0.12071 0.12358 0.12479 0.12864 0.13220 0.14319 0.15367 0.15401 0.15788 0.15848 0.15958 0.15992 0.16036 0.16069 0.16149 0.16293 0.16518 0.17132 0.17735 0.18171 0.18563 0.19112 0.19274 0.19906 0.21312 0.21596 0.22243 0.22628 0.23292 0.23656 0.24100 0.24574 0.24738 0.25031 0.25125 0.25380 0.25624 0.26153 0.26380 0.27414 0.28675 0.29079 0.29172 0.29400 0.29585 0.29804 0.30373 0.30551 0.30645 0.31044 0.32100 0.33530 0.33730 0.33864 0.33927 0.33934 0.33994 0.34001 0.34018 0.34094 0.34108 0.34139 0.34174 0.34222 0.34256 0.34307 0.34416 0.34545 0.35319 0.37593 0.39210 0.39880 0.41568 0.44289 0.44456 0.44619 0.44964 0.45128 0.45388 0.46341 0.48007 0.48694 0.49975 0.51160 0.51228 0.51451 0.52570 0.53232 0.84873 0.88760 0.91792 0.92546 0.93240 1.02260 RFO step: Lambda=-7.06910409D-08. 1 2 3 0.00200517 0.00000127 0.00000000 0.00000069 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.40421 2.66299 1.87974 2.35581 2.64864 1.88218 2.62023 1.88189 2.36701 2.37033 2.40844 2.77897 2.60274 1.93077 2.78127 2.60829 1.93851 2.76609 1.92669 1.93086 2.78545 1.94153 1.93944 2.91506 2.96014 2.08865 2.09082 2.91502 2.09142 2.08881 2.87487 2.09188 2.95045 2.09107 2.09115 2.91008 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1.86667 1.98302 1.86873 1.90061 1.90938 1.88543 1.91631 2.13366 2.13866 2.01047 2.12821 1.96518 2.18921 2.11702 1.96887 2.19688 2.14647 1.95427 2.18190 2.14300 2.12051 2.01967 1.96433 1.91024 1.87955 1.90271 1.90688 1.89910 1.92164 1.90488 1.94695 1.89449 1.89105 1.90403 0.01143 -3.09531 -0.00840 -3.12084 0.00114 3.10894 1.26612 -2.85519 -0.79378 -1.78851 0.37336 2.43478 0.05146 -3.12000 3.10315 -0.06830 1.78413 -2.38899 -0.31800 -1.59272 0.51735 2.58833 -0.12869 3.01830 -3.02681 0.12019 1.23291 -2.86406 -0.83831 -2.58793 -0.40171 1.62404 1.07352 -1.04504 -3.10689 -1.15764 3.00698 0.94514 -2.86939 -0.80435 1.26329 -0.80010 1.26494 -2.95061 1.28419 -2.93396 -0.86632 1.02602 -1.15288 3.10161 -1.08675 3.01753 0.98884 -3.09494 1.00934 -1.01935 2.95088 0.90682 -1.14257 0.86870 -1.17536 3.05843 -1.17430 3.06483 1.01543 -0.22301 2.95488 1.96605 -1.13924 -2.29460 0.88329 -2.69050 1.46955 -0.54489 -0.61645 -2.73958 1.52916 1.38298 -0.74015 -2.75459 -1.25788 2.94214 0.89407 0.82337 -1.25980 2.97532 2.89792 0.81475 -1.23332 -1.13185 3.06425 0.97883 3.05843 0.97134 -1.11408 1.00350 -1.08359 3.11418 -2.99861 0.17373 -0.84328 2.32905 1.17432 -1.93653 -0.29302 2.87852 1.79612 -1.31552 -2.45332 0.71822 2.92150 -0.25470 -1.20555 1.90143 0.86073 -2.31548 -0.88566 1.23719 -2.97264 2.25061 -1.90973 0.16363 1.08191 -0.99589 -3.10112 -1.07346 3.13193 1.02670 3.13152 1.05372 -1.05151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.007617 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.986729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 19 19 19 20 20 25 26 26 27 27 27 21 22 46 22 23 53 24 52 23 24 25 15 21 41 20 25 42 18 43 44 26 50 51 14 15 28 29 16 30 31 22 32 18 33 34 19 20 35 36 23 37 21 38 39 24 40 26 27 45 47 48 49 1.2723 1.4092 0.9947 1.2466 1.4016 0.996 1.3866 0.9959 1.2526 1.2543 1.2745 1.4706 1.3773 1.0217 1.4718 1.3802 1.0258 1.4637 1.0196 1.0218 1.474 1.0274 1.0263 1.5426 1.5664 1.1053 1.1064 1.5426 1.1067 1.1053 1.5213 1.107 1.5613 1.1065 1.1066 1.5399 1.5622 1.1041 1.1066 1.5246 1.1203 1.5388 1.1083 1.1059 1.5278 1.105 1.5541 1.5452 1.108 1.1062 1.1025 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 24 15 15 21 20 20 25 18 18 43 26 26 50 14 14 14 15 15 28 13 13 13 16 16 30 9 9 9 13 13 22 14 14 14 18 18 33 19 19 19 20 20 35 11 11 11 16 16 23 17 17 17 21 21 38 10 10 10 17 17 24 1 1 9 2 2 3 4 4 6 5 5 7 8 8 10 12 12 12 25 25 27 26 26 26 47 47 48 2 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 46 53 52 21 41 41 25 42 42 43 44 44 50 51 51 15 28 29 28 29 29 16 30 31 30 31 31 13 22 32 22 32 32 18 33 34 33 34 34 20 35 36 35 36 36 16 23 37 23 37 37 21 38 39 38 39 39 17 24 40 24 40 40 9 19 19 3 15 15 6 18 18 7 20 20 10 26 26 25 27 45 27 45 45 47 48 49 48 49 49 109.3955 108.4621 110.0076 121.3686 117.5274 120.9152 123.7873 115.5565 119.2771 115.2048 116.027 116.4652 112.1784 114.1395 111.3335 113.5783 110.2198 111.3015 105.8404 107.9046 107.6891 111.613 108.953 110.9017 107.3056 110.1407 107.7759 112.5412 111.5287 108.421 109.7631 106.8907 107.4496 114.4008 108.3274 111.8622 105.3172 109.6639 106.7751 112.9217 108.7021 109.817 107.5408 109.0044 108.7537 110.9764 107.6177 113.0145 113.9195 105.8061 105.4917 111.821 108.7377 110.923 108.1599 110.0763 106.9517 113.6175 107.0721 108.8997 109.4027 108.0238 109.7936 122.2464 122.5368 115.1936 121.9383 112.5955 125.4329 121.295 112.8115 125.8697 122.9814 111.9724 125.0152 122.7848 121.5001 115.7144 112.552 109.453 107.6886 109.0149 109.2531 108.8092 110.1026 109.1413 111.5518 108.5438 108.3506 109.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 46 46 53 53 52 52 21 21 21 41 41 41 15 15 41 41 25 25 25 42 42 42 20 20 42 42 43 43 43 44 44 44 50 50 50 51 51 51 15 15 15 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 9 9 13 13 32 32 14 14 14 33 33 33 34 34 34 20 20 20 35 35 35 36 36 36 19 19 19 35 35 35 36 36 36 11 11 16 16 37 37 17 17 38 38 39 39 10 10 17 17 40 40 8 8 8 10 10 10 12 12 12 25 25 25 45 45 2 2 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 26 26 22 22 23 23 24 24 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 25 25 25 25 18 18 18 18 18 18 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 15 6 18 7 20 13 22 32 13 22 32 1 19 1 19 17 24 40 17 24 40 8 26 8 26 16 23 37 16 23 37 25 27 45 25 27 45 16 30 31 16 30 31 16 30 31 9 22 32 9 22 32 9 22 32 18 33 34 18 33 34 18 33 34 2 3 2 3 2 3 11 23 37 11 23 37 11 23 37 21 38 39 21 38 39 21 38 39 10 24 40 10 24 40 10 24 40 4 6 4 6 4 6 1 9 1 9 1 9 5 7 5 7 5 7 12 27 45 12 27 45 47 48 49 47 48 49 47 48 0.6543 -177.3544 -0.4809 -178.8046 0.0697 178.1364 72.568 -163.5632 -45.4539 -102.4814 21.3874 139.4968 2.9385 -178.7724 177.8208 -3.89 102.2098 -136.8882 -18.2308 -91.3338 29.5682 148.2256 -7.4168 172.8848 -173.3997 6.9019 70.5698 -164.1659 -48.1024 -148.3549 -23.0906 92.9729 61.4743 -59.9132 -178.048 -66.3468 172.2657 54.1309 -164.4431 -46.1253 72.3435 -45.8797 72.4381 -169.0931 73.5374 -168.1448 -49.6759 58.7703 -66.0718 177.6903 -62.2822 172.8757 56.6378 -177.3436 57.8142 -58.4236 169.067 51.948 -65.4718 49.7684 -67.3507 175.2296 -67.2882 175.5928 58.1731 -12.7584 169.3156 112.6661 -65.2599 -131.4492 50.6248 -154.1841 84.171 -31.2482 -35.3515 -156.9963 87.5845 79.2088 -42.4361 -157.8552 -72.0621 168.5754 51.2329 47.1873 -72.1752 170.4823 166.0543 46.6917 -70.6508 -64.8525 175.5629 56.0809 175.2287 55.644 -63.838 57.4875 -62.0972 178.4208 -171.7775 9.9902 -48.2909 133.4768 67.3128 -110.9195 -16.7547 164.9616 102.9481 -75.3356 -140.5273 41.189 167.4322 -14.5481 -69.0294 108.9903 49.3559 -132.6244 -50.6668 70.9701 -170.2402 129.0359 -109.3272 9.4625 61.982 -57.0642 -177.6861 -61.5178 179.436 58.8142 179.4155 60.3693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2320448 0.1194464 0.0903418 -18.75367 -18.74782 -18.73725 -14.03982 -14.02214 -13.99789 -13.96969 -10.04743 -10.04412 -10.02236 -10.00918 -10.00110 -9.96115 -9.95455 -9.94891 -9.93102 -9.92029 -9.91707 -9.89310 -9.88712 -9.88638 -9.87778 -1.05042 -1.05009 -1.02926 -0.97963 -0.96966 -0.96444 -0.95810 -0.94114 -0.87514 -0.86030 -0.84239 -0.81934 -0.75199 -0.73116 -0.70534 -0.69140 -0.68000 -0.65111 -0.61381 -0.61322 -0.60502 -0.57884 -0.55972 -0.54970 -0.53774 -0.53365 -0.51165 -0.49668 -0.48533 -0.47347 -0.46271 -0.45771 -0.44918 -0.44323 -0.43846 -0.43394 -0.43291 -0.42750 -0.42214 -0.41756 -0.41462 -0.40553 -0.39845 -0.39129 -0.38836 -0.38151 -0.37811 -0.37058 -0.36792 -0.35978 -0.35706 -0.35012 -0.34513 -0.34444 -0.34024 -0.33829 -0.33340 -0.32883 -0.32580 -0.32258 -0.31906 -0.31105 -0.29795 -0.29322 -0.28894 -0.28649 -0.27759 -0.26723 -0.25200 -0.24598 -0.23732 -0.22492 -0.22091 -0.21685 -0.20930 -0.20058 -0.17663 -0.05871 -0.05035 -0.03512 -0.03444 -0.01826 0.02069 0.02538 0.03112 0.04279 0.04761 0.05956 0.07796 0.08584 0.09179 0.10654 0.10752 0.11315 0.11546 0.11904 0.12444 0.12541 0.13026 0.13596 0.13896 0.14096 0.14343 0.14728 0.15413 0.15780 0.16447 0.16574 0.16679 0.16773 0.17729 0.18293 0.18634 0.18946 0.19311 0.20028 0.20185 0.20726 0.20860 0.21322 0.21712 0.22184 0.22396 0.23053 0.23673 0.23843 0.24457 0.25309 0.25749 0.26691 0.27434 0.28753 0.29104 0.30170 0.30617 0.30822 0.31062 0.31633 0.32225 0.32622 0.33376 0.33919 0.34925 0.35035 0.36004 0.36503 0.36840 0.37460 0.37813 0.38860 0.39556 0.40742 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-0.04982 0.01355 0.00538 0.04248 -0.05376 0.04251 0.00253 -0.00078 0.00109 -0.00466 -0.01842 -0.00716 -0.00176 0.00126 -0.00129 0.00017 -0.00601 -0.00410 0.00312 0.00329 -0.00808 0.03624 0.01242 -0.03953 0.02669 -0.01635 -0.01070 -0.01166 -0.00306 0.00489 0.01824 0.01254 -0.00477 -0.00589 -0.03889 -0.02390 0.01140 0.00021 -0.06198 0.02663 0.05603 -0.00815 -0.00300 0.01399 -0.04240 -0.01225 0.01204 -0.00089 -0.00181 0.00129 -0.00358 -0.03628 -0.00212 0.00096 -0.00203 -0.00434 0.00090 -0.00331 -0.02513 -0.02672 0.00145 -0.08765 0.02280 -0.00914 1.36485 0.17731 -0.00532 -0.00587 0.11892 -0.08338 -0.11241 -0.25071 0.07304 0.16969 0.29791 -0.09453 -0.10642 0.09472 0.32206 -0.02398 -0.00553 -0.16354 -0.27609 0.14691 0.12856 0.17519 -0.32659 0.10322 0.13034 0.01284 0.15102 0.27297 -0.27088 0.27104 0.14419 -0.12811 0.18019 -0.06995 0.01981 0.01087 0.13673 0.12955 0.28388 0.05883 -0.06784 -0.02816 -0.01553 0.27684 0.06147 0.02313 -0.01758 0.05843 -0.02989 0.26845 -0.08711 0.13396 -0.11919 0.03192 -0.03206 -0.19206 0.04785 -0.04877 -0.33477 -0.02623 -0.10046 0.30901 0.12638 -0.04967 -0.00063 0.11465 0.04343 0.09225 -0.36023 0.34351 0.46500 0.03853 -0.26401 0.18535 -0.12973 -0.01334 -0.10308 -0.04377 0.08311 0.05807 -0.02324 -0.08775 0.00654 0.06148 -0.01829 0.07227 -0.12557 0.13337 0.01146 -0.01808 -0.07823 0.18957 0.08540 -0.02383 -0.09873 -0.02081 0.03369 -0.19517 -0.20849 -0.11399 0.18903 -0.02503 0.14232 0.01198 -0.03494 0.02196 0.03468 0.07476 0.15837 -0.01123 0.03791 -0.21586 -0.09916 0.17026 -0.45648 -0.13255 -0.13188 -0.61617 -1.02744 0.55469 0.21181 -0.34459 -0.13878 -0.38112 0.68685 -0.16304 -0.31632 -0.07906 -0.39831 -0.20447 0.57310 0.14762 0.80570 0.14220 -0.45131 0.09566 -0.14836 -0.16149 -0.51121 -0.34113 0.15286 0.02433 0.24800 0.10964 -0.27812 0.04584 0.03076 -0.32947 -0.48713 0.07730 -0.13717 0.12249 -0.15710 -0.11922 -0.07796 -0.21959 -0.08601 -0.19859 0.01309 0.13653 0.11579 -0.02004 -0.59889 -0.42966 -0.01181 -0.07306 0.03801 0.05439 0.13235 -0.02327 -0.00816 -0.03117 -0.04525 0.04429 -0.06572 0.01760 0.26747 -0.17819 -0.02372 0.19058 0.43352 0.17588 0.04391 -0.00503 -0.00751 -0.00308 0.01032 0.00178 0.01568 -0.02826 -0.00103 0.03976 -0.01141 -0.04991 0.05015 0.00731 -0.03430 -0.01387 -0.00007 0.00006 -0.01445 0.00318 -0.00092 0.00455 0.00275 0.00036 0.00068 -0.00732 0.00179 0.00007 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 4.6684 2.3983 -8.0292 9.5924 -181.2444 -153.3241 -148.2693 2.7268 17.8492 6.9158 -20.2984 7.6218 12.6766 2.7268 17.8492 6.9158 259.9994 57.0620 -35.4567 -20.2635 -60.2382 -61.7220 9.2343 -4.2466 -58.8096 12.3179 -9941.3521 -4334.5165 -1063.6200 127.2130 1053.4293 -133.1364 133.7544 126.9683 -17.3061 -2465.6403 -1513.1035 -858.2785 117.3905 117.0486 150.3900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1845341 0.1301117 0.0913176 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= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19249 LenP2D= 57756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.98D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1405.52420390969 -1405.20842217092 0.315781738768 -1406.01245964378 -0.804037472859 -1405.95914615638 0.053313487397 -1406.20771187954 -0.248565723156 -1406.30424654457 -0.096534665035 -1406.30707971157 -0.002833167002 -1406.30772366270 -0.000643951123 -1406.30774935172 -0.000025689028 -1406.30799911227 -0.000249760542 -1406.30800071162 -0.000001599356 -1406.30799619582 0.000004515801 -1406.30800501911 -0.000008823294 -1406.30800519124 -0.000000172123 -1406.30800519570 -0.000000004460 -1406.30800519630 -0.000000000604 -1406.30800519647 -0.000000000167 -1406.30800519636 0.000000000111 -1406.30800520 18 1.401652142937e+03 -8.772840158775e+03 3.225535105118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83668615e+00 9.43556531e-01 -3.15894709e+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 8 8 8 8 8 8 8 8 7 7 7 7 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 0.015648742 -0.017348836 0.048767619 0.016522062 0.008680601 -0.030245482 -0.030504545 -0.015397821 0.017183914 0.017904223 -0.005530965 -0.028759026 -0.004710962 -0.015077761 0.020026980 -0.038102082 -0.004408844 0.010102472 0.021548143 0.030311607 -0.024549326 -0.018669326 -0.016988312 0.040314818 0.017878456 -0.000529506 -0.003610545 -0.018084141 0.001438302 -0.003379478 0.000459833 0.008019861 0.011688929 -0.006857006 -0.007876735 -0.011552235 -0.008262315 0.010110355 0.015108715 0.004929727 -0.004348401 -0.003455663 -0.004478629 0.000995489 -0.006471000 0.002974172 -0.006631776 0.001984423 0.004132372 -0.010866924 -0.000742634 -0.002448566 0.002826586 -0.000167767 0.003235907 0.004039135 -0.002817937 0.005345608 0.002084931 0.007440375 -0.025684142 0.016692502 -0.046358704 0.015356911 0.005460292 0.019354565 0.021131289 0.009891589 0.012326623 -0.012601898 -0.020016124 0.005636891 0.023198232 0.012625970 -0.034451080 -0.005871781 0.009372651 0.008110917 0.000831550 0.005709023 0.003555906 0.006672059 -0.000461656 0.001073691 -0.003777309 -0.004460358 0.004449228 0.003713614 0.003494803 -0.005422587 -0.006649088 -0.002528515 -0.005392298 0.002162020 -0.002975246 0.006153539 0.005510429 0.004541329 0.002321723 -0.006369299 0.001628919 0.003730135 0.001371197 -0.002635817 0.004818168 0.003909275 0.003238333 -0.005263599 0.010431975 -0.008790529 -0.012755758 0.003394000 -0.005031677 -0.004663827 -0.003894925 0.003512676 -0.004457940 -0.005152578 -0.002833334 0.002016987 -0.000747863 0.000955063 -0.003271724 0.004846799 0.004290905 -0.002120365 0.006445440 0.000490158 0.011473398 -0.011329346 0.006201985 -0.003324577 0.013718798 0.008191840 0.000492277 -0.009417732 -0.005138802 -0.003218082 -0.002400369 -0.006183788 0.000821066 -0.002003885 0.004763468 -0.005292405 0.003295938 0.003139660 0.003491604 -0.011462415 0.006449089 -0.003669438 0.002428337 -0.012473763 -0.004983513 0.011142425 0.004734557 0.002485424 -0.010659328 -0.005356190 -0.004533394 0.048767619 0.012536254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.34886810772 -1406.34887491783 -0.000006810115 -1406.34887485931 0.000000058521 -1406.34887494610 -0.000000086782 -1406.34887495857 -0.000000012478 -1406.34887496114 -0.000000002569 -1406.34887496126 -0.000000000122 -1406.34887496132 -0.000000000059 -1406.34887496 8 1.399953453639e+03 -8.692261695625e+03 3.186358511582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833789 -18.828706 -18.811509 -18.791726 -18.780423 -18.767230 -18.748411 -18.735073 -14.045552 -14.029833 -13.987770 -13.963767 -10.060846 -10.052012 -10.034591 -10.010215 -10.003815 -9.973335 -9.964372 -9.954600 -9.941786 -9.920689 -9.920535 -9.896246 -9.895901 -9.886175 -9.878240 -1.042804 -1.031935 -1.017647 -0.963846 -0.958626 -0.952651 -0.948720 -0.936419 -0.865503 -0.853042 -0.819247 -0.801033 -0.747325 -0.728557 -0.698268 -0.685859 -0.674533 -0.648154 -0.605275 -0.604585 -0.596886 -0.567358 -0.556554 -0.548487 -0.534405 -0.529849 -0.511284 -0.493583 -0.483929 -0.467242 -0.466419 -0.459728 -0.446092 -0.438594 -0.435236 -0.433794 -0.426564 -0.422321 -0.420231 -0.413239 -0.408559 -0.402414 -0.397710 -0.395642 -0.386981 -0.380502 -0.375274 -0.368991 -0.367517 -0.364072 -0.359758 -0.351248 -0.348509 -0.340547 -0.339595 -0.334683 -0.328081 -0.327526 -0.323843 -0.322034 -0.316005 -0.310272 -0.297684 -0.296124 -0.287573 -0.285378 -0.275905 -0.273689 -0.259909 -0.249427 -0.238117 -0.234114 -0.226116 -0.220539 -0.205926 -0.191367 -0.168231 -0.074646 -0.064801 -0.049384 -0.041375 -0.026490 0.018047 0.018699 0.036764 0.042469 0.052312 0.063059 0.069756 0.084279 0.089628 0.096695 0.101742 0.107875 0.110755 0.112149 0.117347 0.123627 0.128237 0.129250 0.132966 0.134872 0.142566 0.143173 0.148868 0.149414 0.153724 0.159371 0.162854 0.166393 0.170350 0.176703 0.179229 0.184423 0.186269 0.189701 0.192393 0.200516 0.201833 0.211392 0.213436 0.216683 0.220340 0.225279 0.228461 0.240945 0.249636 0.253389 0.260360 0.264739 0.272912 0.276390 0.279523 0.282873 0.296109 0.303080 0.305598 0.310346 0.313981 0.316266 0.321569 0.324956 0.331934 0.340944 0.348899 0.361628 0.364145 0.366269 0.378823 0.380539 0.381085 0.389219 0.396052 0.399673 0.408554 0.415440 0.421752 0.426900 0.428416 0.433522 0.444739 0.452921 0.454560 0.460897 0.465233 0.469661 0.471454 0.480522 0.482669 0.492001 0.496143 0.501324 0.504883 0.510666 0.524632 0.528387 0.537573 0.544615 0.559918 0.569270 0.581641 0.587124 0.589439 0.600528 0.604651 0.613442 0.626195 0.633554 0.645458 0.650307 0.660481 0.670514 0.676760 0.683327 0.694661 0.710296 0.719210 0.735317 0.751059 0.766991 0.769981 0.776122 0.787052 0.797423 0.802335 0.810537 0.816280 0.818270 0.819457 0.827318 0.838626 0.850618 0.855163 0.870232 0.886797 0.892131 0.897040 0.913933 0.918867 0.927103 0.935553 0.942936 0.952744 0.973844 0.976069 0.983167 0.997719 1.008769 1.020921 1.030987 1.037488 1.047563 1.055821 1.067117 1.077102 1.093071 1.099858 1.117967 1.128916 1.140640 1.157713 1.168095 1.188611 1.207106 1.209271 1.224032 1.228144 1.245463 1.258639 1.273136 1.302844 1.323516 1.327782 1.388501 1.398794 1.419780 1.443905 1.485108 1.494890 1.520277 1.586576 1.594376 1.626090 1.677598 1.693942 1.703103 1.744496 1.819691 22.359581 22.383121 22.411924 22.414124 22.459980 22.557032 22.566705 22.582102 22.601994 22.617811 22.633896 22.636333 22.656258 22.678189 22.701668 31.457838 31.487875 31.505832 31.517517 41.440628 41.444041 41.453161 41.504291 41.524819 41.529485 41.571382 41.589686 29.115694 29.116239 29.116121 29.117198 29.116824 29.117210 29.116930 29.117452 22.044986 22.044513 22.049418 22.049009 15.956600 15.956681 15.957089 15.957030 15.957936 15.957431 15.957864 15.959475 15.958707 15.956196 15.956818 15.956991 15.956340 15.957247 15.957050 2.508688 2.507621 2.506620 2.670702 2.593413 2.834607 2.452205 2.847473 2.121225 2.107872 1.789971 1.775896 1.542653 1.554518 1.541334 1.580035 1.583499 1.667798 1.707500 1.731089 1.629678 1.669863 1.671358 1.477913 1.753623 1.713231 1.376093 1.504041 1.571358 1.254944 1.274025 1.496184 1.272298 1.637558 1.621221 1.530162 2.097134 2.042390 1.972015 1.457587 1.406975 1.463378 1.552247 1.506198 1.576850 1.502695 1.651989 1.920244 1.886626 1.732055 2.019797 1.826438 1.680305 1.419478 1.751941 1.660486 1.427880 1.525597 1.409841 1.329273 1.528623 1.553051 2.340801 2.009773 1.929892 1.377854 2.228383 1.318710 2.396890 2.415193 2.016333 2.382535 2.268087 2.036571 2.339063 1.808919 1.647310 2.334905 2.304703 2.296381 2.152788 2.100389 1.576737 1.585912 1.563489 1.281510 1.381823 1.280523 1.268774 1.207244 1.128620 1.319660 1.649095 1.950585 1.592054 1.718618 1.699035 1.600071 1.409366 1.685926 1.329898 1.451731 1.394365 1.349297 1.572503 1.616086 1.724178 1.951765 1.481015 1.350126 1.523243 1.467260 1.310110 1.699060 1.661316 1.713752 1.466408 1.717622 1.586686 1.524929 1.611087 1.588584 1.715271 1.826849 1.690683 1.602063 1.569051 1.453649 2.080393 1.723879 1.604566 1.905663 1.488184 1.594241 1.822410 1.505955 1.752071 1.628851 1.580351 1.452388 2.032932 1.743335 1.943230 1.884134 1.658059 1.994425 2.210766 1.856946 2.148800 2.196209 2.353363 2.011159 1.841207 2.087333 2.188118 2.097848 2.031169 1.624842 2.016660 2.158228 2.281534 2.224481 1.945264 3.030421 2.438816 2.914169 2.455970 2.429956 2.208739 2.539321 2.233322 2.213031 2.644553 2.695334 2.666495 2.164734 2.105026 2.303443 2.290065 2.210080 2.202261 2.486151 2.570066 2.234389 2.164751 2.453560 2.336179 2.330269 2.185655 2.241359 2.589270 2.247621 2.395354 2.310715 2.396385 2.473280 2.483407 2.572781 2.497680 2.529453 2.793785 2.537944 2.586419 2.636613 2.727410 2.710742 2.678032 2.671939 2.722954 2.676222 2.783054 2.902026 2.824001 2.741253 2.721546 2.910334 2.940636 2.860460 2.836294 2.837932 2.950773 2.894495 2.874429 2.837337 2.886907 2.871884 2.985755 2.894118 2.847771 2.949313 2.936136 2.798031 2.829244 2.963120 2.803168 2.884889 2.820935 2.782660 2.724185 2.722674 2.890446 2.787144 2.801881 2.840090 2.900477 2.899354 2.893620 2.950459 3.018224 3.179353 2.969693 3.167940 2.902139 3.199257 2.999033 3.052665 3.360034 3.615129 3.356605 3.548417 4.912032 4.707629 4.862601 5.121673 5.162445 5.092868 5.112897 5.192472 57.407777 57.407747 57.407447 57.403840 57.402763 57.409482 57.408309 57.401579 57.400245 57.391440 57.382534 57.394352 57.378926 57.387126 57.378050 80.073132 80.073031 80.072181 80.073476 105.853250 105.852980 105.854420 105.842682 105.841877 105.842613 105.844001 105.842302 1.399953453639D+03 PT39327.700S 2017-04-11T19:39:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13244 0.85924 0.96989 0.84276 1.27295 1.04859 1.08852 0.41191 0.36661 0.23937 1.13226 0.85947 0.94946 0.85940 1.19433 1.23784 1.05372 0.40548 0.47861 0.24218 1.13249 0.85918 0.97521 0.84266 1.09448 1.04396 1.25724 0.26149 0.33569 0.40854 1.13230 0.85940 0.95243 0.86830 1.19582 1.21519 1.06477 0.40142 0.44903 0.26229 1.13230 0.85941 0.95475 0.86628 1.11669 1.23669 1.11964 0.31349 0.46224 0.32015 1.13250 0.85917 0.97804 0.83200 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0.48951 0.25734 1.13255 0.85913 0.97894 0.85211 1.07814 1.03251 1.26288 0.28253 0.30959 0.42652 1.13237 0.85937 0.95453 0.88804 1.06883 1.15872 1.21676 0.28382 0.39085 0.46209 1.13237 0.85935 0.95672 0.88516 1.14480 1.21330 1.08874 0.35865 0.43861 0.30941 1.13254 0.85916 0.97666 0.85126 1.19896 1.10464 1.07209 0.35694 0.30268 0.39211 1.13254 0.85916 0.97649 0.85406 1.13660 1.04493 1.19333 0.35145 0.26763 0.42673 1.13248 0.85920 0.96562 0.87384 1.14197 1.14569 1.09874 0.31716 0.37119 0.38255 1.15914 0.83111 0.82102 0.73347 0.98032 1.14269 0.99678 0.13975 0.42395 0.17714 1.15918 0.83109 0.82441 0.72605 0.98282 1.04145 1.08424 0.10607 0.28711 0.36127 1.15919 0.83130 0.81846 0.77980 0.97535 0.95254 1.18041 0.20956 0.23932 0.52116 1.15934 0.83113 0.83775 0.76827 0.93244 1.15183 0.98421 0.16055 0.45657 0.25795 1.17430 0.81415 0.72435 0.65211 0.91881 0.86221 0.87450 0.18215 0.08028 0.14333 1.17424 0.81423 0.72012 0.64014 0.92768 0.86099 0.88818 0.14762 0.05344 0.15615 1.17433 0.81407 0.73343 0.61015 0.82587 0.90579 0.87858 0.03580 0.10839 0.06504 1.17433 0.81415 0.72838 0.62793 0.92642 0.84521 0.87783 0.20544 0.03844 0.14597 1.17430 0.81420 0.72622 0.63842 0.88545 0.85460 0.91811 0.14536 0.08097 0.14003 1.17435 0.81406 0.73439 0.57103 0.85471 0.84977 0.89269 0.07885 0.01736 0.08961 1.17424 0.81413 0.72063 0.68684 0.88252 0.90872 0.89357 0.13318 0.17588 0.17835 1.17430 0.81406 0.73298 0.60085 0.91338 0.84446 0.85808 0.10427 0.00890 0.09134 1.17456 0.81413 0.79034 0.24633 0.85276 0.75580 0.86580 0.05684 0.14366 0.03302 1.17469 0.81382 0.80897 0.26687 0.85168 0.77386 0.79056 0.13375 0.16028 0.08226 1.17472 0.81387 0.81408 0.24038 0.91120 0.77886 0.72099 0.11891 0.09762 0.18209 1.17468 0.81386 0.80989 0.24823 0.84658 0.79672 0.77978 0.14739 0.12276 0.12250 1.17460 0.81402 0.79366 0.25890 0.83225 0.84860 0.78488 0.04180 0.09169 0.12932 1.17437 0.81413 0.72968 0.59343 0.88633 0.86557 0.83524 0.17891 0.07532 0.08927 1.17425 0.81429 0.72669 0.68876 0.91526 0.88171 0.91021 0.20759 0.16867 0.19388 0.51001 0.23684 0.51170 0.25255 0.51148 0.27211 0.51381 0.23876 0.50506 0.20149 0.51142 0.27443 0.51283 0.27413 0.50540 0.23203 0.51286 0.27996 0.50641 0.27913 0.50787 0.24320 0.51036 0.24790 0.50057 0.17775 0.48703 0.16730 0.48581 0.18609 0.50032 0.21559 0.49156 0.20287 0.51771 0.26424 0.46960 0.14093 0.50809 0.26580 0.50799 0.24105 0.50935 0.27642 0.49811 0.22203 0.50332 0.22889 0.47086 0.13995 0.47298 0.14728 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 O O O O O O O O N N N N 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 -0.280388 -0.448349 -0.214884 -0.415367 -0.387096 -0.247041 -0.242929 -0.288436 -0.405372 -0.403705 -0.667088 -0.540045 -0.426198 -0.382789 -0.151442 -0.384094 -0.377651 -0.076819 -0.568060 -0.142618 0.266763 0.143241 0.147269 0.137600 0.230279 -0.242260 -0.681316 0.253149 0.235748 0.216415 0.247437 0.293454 0.214148 0.213047 0.262574 0.207185 0.214456 0.248928 0.241734 0.321680 0.345667 0.328104 0.284095 0.305565 0.218049 0.389469 0.226113 0.250964 0.214233 0.279864 0.267788 0.389188 0.379742 0.00000 1.44588703e+00 -2.08762476e-01 -1.85188907e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6751 -0.5306 -4.7070 5.9953 -154.6797 -176.5967 -154.1137 8.1962 11.3177 13.1034 7.1170 -14.8000 7.6830 8.1962 11.3177 13.1034 81.4392 -25.6972 2.1057 60.7005 -76.5622 -22.6655 34.3970 -49.8659 -27.6757 4.5681 -7362.8886 -5932.9381 -1478.5393 -138.8691 556.4955 -325.4241 324.9841 136.7421 223.7406 -2766.6835 -1311.2188 -1221.8566 63.4686 72.9697 92.1848 0 -1406.348875 7.393E-9 1.746E-5 5.2913248,-11.0034154,5.7120906,6.0936483,8.4144467,9.742092 C01 [X(C15H26N4O8)] 1.445887 -0.2087625 -1.8518891 @ 0.000005947 0.000002056 0.000006094 -0.000001293 -0.000008244 0.000010878 0.000004807 -0.000006335 -0.000006803 -0.000007134 -0.000043181 -0.000023672 0.000000696 -0.000036590 0.000034155 0.000016212 -0.000030263 -0.000004168 -0.000020122 -0.000038207 0.000013092 -0.000030733 -0.000005379 0.000007607 0.000022883 -0.000000869 0.000028094 -0.000028302 0.000047928 0.000050722 -0.000010934 -0.000029340 -0.000003485 0.000001200 -0.000001732 0.000018698 -0.000000228 -0.000008917 -0.000010444 -0.000001561 0.000007029 -0.000004558 -0.000007865 0.000003493 -0.000014996 -0.000006089 -0.000002286 -0.000007031 -0.000011740 0.000001675 0.000019850 0.000010560 0.000007609 0.000015817 -0.000013788 0.000010697 -0.000025312 0.000011574 -0.000023494 -0.000001820 -0.000013925 -0.000014435 -0.000016284 -0.000009311 0.000023773 -0.000022856 0.000001027 0.000081951 0.000041742 0.000007122 0.000066623 -0.000057301 0.000068194 0.000010947 -0.000008340 -0.000015318 -0.000022632 -0.000027523 -0.000010155 0.000001071 0.000007882 0.000001895 0.000001024 -0.000007636 0.000001412 -0.000003396 -0.000003626 -0.000000833 -0.000004359 -0.000000048 0.000001170 0.000001313 0.000001068 -0.000001362 -0.000006441 -0.000003273 0.000006206 -0.000002234 0.000006830 0.000003063 -0.000000719 -0.000000143 0.000003153 -0.000000532 -0.000005465 0.000002151 -0.000001629 -0.000006425 0.000008193 -0.000007369 -0.000005211 0.000003749 -0.000004915 0.000000678 0.000007796 -0.000001422 -0.000002886 -0.000002611 -0.000006135 -0.000005684 -0.000001731 0.000007807 -0.000005899 -0.000008014 -0.000012171 -0.000014239 -0.000005083 0.000008370 -0.000001852 0.000005309 0.000003259 0.000001976 0.000003112 0.000005396 0.000005256 -0.000001067 0.000003171 -0.000006178 -0.000004493 -0.000000902 0.000004816 0.000002123 -0.000000415 0.000004112 0.000002809 -0.000000372 0.000007822 -0.000008733 0.000013656 0.000017651 0.000019477 0.000008558 -0.000002702 0.000002611 0.000000264 -0.000001884 -0.000002025 0.000007245 0.000002902 364.1824999999998 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000000826 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C15H26N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1824999999998 0 1 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27755.inp" -scrdir="/scratch/" chk=000000826-Freq.chk nprocshared=4 mem=3GB #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 000000826 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 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000071 0.070331 0.023701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.190673e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2699.6009237558 322 752 322 104 104 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 53 53 53 1.00e+00 60 F C15H26N4O8 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 0 364.1824999999998 AuxInfo=1/0/N:27,14,16,13,17,19,26,18,15,20,21,25,23,22,24,12,11,9,10,1,8,4,6,2,3,5,7/CRV:11.3,12.3,13.3,14.3,15.3,20.1,21.1,23.1,25.1,27.1/rA:53O1OO1OOO1O1O1NNNNCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s9s13;s14;;s11s16;s17;s10s17;s1s9s19;s2s3s15;s4s6s18;s5s7s20;s8s10;s12s25;s26;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s9;s10;s11;s11;s26;s2;s27;s27;s27;s12;s12;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1845342 0.1301117 0.0913176 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= 23005 NPrTT= 117048 LenC2= 19249 LenP2D= 57756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.98D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1405.57542481569 -1405.78211791767 -0.206693101983 -1405.94461630895 -0.162498391278 -1404.60236379406 1.342252514896 -1406.24676966007 -1.644405866014 -1406.30750172148 -0.060732061413 -1406.34635188368 -0.038850162202 -1406.34825484260 -0.001902958917 -1406.34854218242 -0.000287339815 -1406.34855615922 -0.000013976805 -1406.34879366295 -0.000237503729 -1406.34879537475 -0.000001711799 -1406.34879038823 0.000004986517 -1406.34879820854 -0.000007820308 -1406.34879840306 -0.000000194519 -1406.34879840967 -0.000000006608 -1406.34879841040 -0.000000000731 -1406.34879841045 -0.000000000053 -1406.34879841054 -0.000000000085 -1406.34879841 19 1.399953777774e+03 -8.692262200775e+03 3.186358700835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 2.88D+02 6.92D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.40D+02 4.13D+00. 159 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.20D-01 6.35D-02. 159 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.79D-04 8.59D-04. 105 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.25D-08 8.42D-06. 10 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.68D-12 8.56D-08. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 9.40D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 753 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.147 -2.975 216.771 11.572 4.076 184.120 402.301 -17.245 341.397 10.042 22.211 344.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11978.100S 2017-04-13T03:28:14.000+02:00 -18.83379 -18.82871 -18.81150 -18.79174 -18.78042 -18.76723 -18.74840 -18.73506 -14.04555 -14.02984 -13.98776 -13.96376 -10.06085 -10.05201 -10.03459 -10.01021 -10.00382 -9.97333 -9.96438 -9.95460 -9.94178 -9.92068 -9.92053 -9.89624 -9.89590 -9.88618 -9.87823 -1.04281 -1.03194 -1.01765 -0.96385 -0.95863 -0.95265 -0.94872 -0.93642 -0.86550 -0.85304 -0.81924 -0.80103 -0.74732 -0.72856 -0.69826 -0.68586 -0.67453 -0.64815 -0.60528 -0.60459 -0.59688 -0.56736 -0.55655 -0.54848 -0.53441 -0.52985 -0.51129 -0.49358 -0.48393 -0.46724 -0.46642 -0.45973 -0.44609 -0.43859 -0.43524 -0.43379 -0.42656 -0.42232 -0.42023 -0.41324 -0.40856 -0.40241 -0.39771 -0.39564 -0.38698 -0.38050 -0.37528 -0.36899 -0.36752 -0.36407 -0.35976 -0.35125 -0.34851 -0.34055 -0.33960 -0.33468 -0.32808 -0.32753 -0.32384 -0.32203 -0.31600 -0.31027 -0.29769 -0.29613 -0.28757 -0.28538 -0.27591 -0.27369 -0.25991 -0.24943 -0.23812 -0.23412 -0.22611 -0.22054 -0.20592 -0.19136 -0.16823 -0.07465 -0.06481 -0.04938 -0.04137 -0.02649 0.01804 0.01870 0.03677 0.04248 0.05231 0.06306 0.06976 0.08429 0.08963 0.09670 0.10174 0.10788 0.11076 0.11214 0.11735 0.12363 0.12824 0.12925 0.13298 0.13487 0.14256 0.14318 0.14887 0.14942 0.15373 0.15938 0.16285 0.16639 0.17036 0.17671 0.17923 0.18442 0.18626 0.18971 0.19240 0.20052 0.20183 0.21139 0.21345 0.21669 0.22034 0.22528 0.22845 0.24094 0.24963 0.25335 0.26036 0.26472 0.27289 0.27639 0.27952 0.28287 0.29609 0.30307 0.30561 0.31035 0.31397 0.31631 0.32158 0.32494 0.33193 0.34097 0.34888 0.36162 0.36413 0.36628 0.37883 0.38054 0.38108 0.38919 0.39607 0.39967 0.40854 0.41543 0.42176 0.42689 0.42842 0.43353 0.44475 0.45292 0.45456 0.46090 0.46521 0.46966 0.47145 0.48053 0.48266 0.49199 0.49614 0.50131 0.50487 0.51064 0.52465 0.52840 0.53754 0.54462 0.55998 0.56928 0.58163 0.58712 0.58944 0.60054 0.60467 0.61345 0.62620 0.63355 0.64548 0.65031 0.66049 0.67051 0.67677 0.68334 0.69467 0.71026 0.71921 0.73530 0.75107 0.76697 0.76999 0.77612 0.78706 0.79739 0.80234 0.81054 0.81628 0.81828 0.81946 0.82732 0.83862 0.85062 0.85516 0.87024 0.88684 0.89213 0.89705 0.91393 0.91887 0.92711 0.93555 0.94295 0.95275 0.97385 0.97608 0.98316 0.99771 1.00877 1.02091 1.03099 1.03749 1.04755 1.05582 1.06713 1.07710 1.09305 1.09987 1.11796 1.12891 1.14063 1.15770 1.16810 1.18860 1.20710 1.20926 1.22403 1.22814 1.24546 1.25863 1.27313 1.30283 1.32352 1.32777 1.38848 1.39877 1.41978 1.44390 1.48510 1.49485 1.52027 1.58657 1.59437 1.62606 1.67758 1.69391 1.70309 1.74450 1.81969 22.35958 22.38312 22.41193 22.41413 22.45998 22.55703 22.56671 22.58209 22.60199 22.61781 22.63388 22.63633 22.65627 22.67819 22.70167 31.45785 31.48788 31.50583 31.51751 41.44062 41.44404 41.45316 41.50428 41.52482 41.52949 41.57140 41.58970 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 O O O O O O O O N N N N 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 -0.280383 -0.448309 -0.214841 -0.415391 -0.387098 -0.247051 -0.242899 -0.288522 -0.405252 -0.403610 -0.667070 -0.540028 -0.425742 -0.382973 -0.151612 -0.384132 -0.377888 -0.076616 -0.567708 -0.142519 0.266331 0.143198 0.147292 0.137527 0.230469 -0.242407 -0.681266 0.253028 0.235712 0.216493 0.247453 0.293465 0.214141 0.213028 0.262617 0.207223 0.214330 0.248893 0.241639 0.321646 0.345729 0.328094 0.284085 0.305561 0.218055 0.389476 0.226106 0.250965 0.214224 0.279836 0.267767 0.389201 0.379734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O N N N N C C C C C C C C C C C C C C C -0.280383 -0.058833 -0.214841 -0.035657 0.002103 -0.247051 -0.242899 -0.288522 -0.059524 -0.075516 -0.077424 0.007575 0.062998 0.080974 0.141853 0.043037 0.091951 0.137714 -0.077176 0.179127 0.266331 0.143198 0.147292 0.137527 0.230469 -0.024352 0.010030 0.00000 -1.34694070e+00 -4.22004000e-01 1.88935365e+00 2.49146868e+02 -2.97548324e+00 2.16770921e+02 1.15721353e+01 4.07608414e+00 1.84119747e+02 -5.5332 -4.1749 0.0009 0.0010 0.0011 2.0668 10.4332 16.6125 20.4057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1844 16.4047 20.3271 23.4793 33.2836 37.2056 40.5150 44.6970 52.6146 54.1476 57.8693 68.4267 79.7368 91.1382 101.9459 117.2483 122.0048 146.0380 164.4540 194.6150 203.1972 218.5802 227.0498 238.6541 245.7626 250.4410 269.5598 273.5614 285.2609 292.4012 311.9377 314.2029 321.3539 331.1521 388.2077 403.8652 411.9845 437.0380 445.9369 458.2771 509.3543 528.7762 536.1861 543.9687 570.2976 571.8375 585.6271 607.2988 609.0729 612.8032 626.3180 641.7432 646.2603 653.8442 684.5411 690.2504 695.0227 723.6474 732.2891 740.9952 772.3195 800.6625 815.7479 854.0078 865.1758 899.3626 912.6076 919.2580 951.3216 967.3348 989.5831 1002.4001 1007.5139 1024.2751 1048.1553 1051.7987 1057.2060 1059.7236 1072.6330 1083.6921 1087.8956 1103.4270 1118.6937 1135.1171 1137.9162 1159.6090 1180.8353 1190.1283 1206.5797 1209.9917 1217.0209 1236.0037 1237.9015 1248.6017 1255.9257 1266.6101 1274.5248 1287.6456 1299.6156 1304.1162 1312.9516 1319.5591 1325.9091 1337.7120 1344.7626 1349.0275 1352.5613 1359.6305 1366.0369 1378.1778 1386.6178 1440.5529 1444.7856 1454.9101 1462.8508 1463.1952 1477.4716 1480.6270 1486.0583 1492.1783 1590.5277 1600.0223 1610.3896 1642.6343 1642.8588 1658.1218 1677.7047 2850.8552 2984.0956 2986.2536 2989.2816 2995.1614 2996.1444 3003.8666 3007.2589 3020.3631 3039.1780 3041.7374 3045.6991 3058.3621 3077.4848 3080.4972 3082.5587 3105.2301 3433.6225 3494.8819 3501.2417 3506.9808 3512.2709 3526.6366 3552.8364 3560.9931 3647.8474 5.7173 7.3600 6.5804 5.7420 3.5384 8.6161 7.5733 7.7874 10.1561 7.2510 4.9051 7.0432 5.2927 4.9036 5.7570 4.3321 5.1640 2.0699 3.6349 3.7101 2.8666 1.7655 2.9048 1.3659 2.1526 1.3809 2.9257 3.8023 3.7230 3.0367 3.6597 2.7820 3.3045 3.2625 4.3531 3.4236 3.7098 2.6671 1.5695 2.3812 3.2630 3.2953 3.1362 3.7494 2.1365 2.4087 1.9857 1.9388 1.2809 1.6814 1.4340 1.8753 1.4581 3.0168 2.8405 3.0082 3.2767 2.2829 6.0343 1.8184 2.2347 3.0353 3.8732 2.8436 1.9049 3.5732 2.5844 3.0884 2.4655 2.5044 1.3880 3.0523 2.7535 2.1183 2.8591 3.1133 3.0825 1.8300 2.4409 1.7977 2.9314 2.6233 2.7037 1.4745 2.2370 1.5047 1.2940 2.0713 1.3376 1.4750 1.5943 1.6038 1.5867 1.3901 1.3621 1.4539 1.3836 1.5357 1.6689 1.1770 1.3893 1.2557 1.5477 1.3923 2.0838 1.3801 1.6307 1.3714 1.5065 1.8465 1.2303 1.0924 1.0999 1.0966 1.0537 1.0779 1.0607 1.1239 1.8664 2.0023 1.7657 2.8353 6.2075 2.4690 1.5769 3.8588 8.9956 1.0787 1.0363 1.0606 1.0597 1.0851 1.0602 1.0600 1.0626 1.0817 1.0998 1.0869 1.0955 1.1042 1.1045 1.0994 1.1010 1.1001 1.0448 1.0768 1.0447 1.0637 1.0642 1.0643 1.0781 1.0969 1.1008 0.0003 0.0012 0.0016 0.0019 0.0023 0.0070 0.0073 0.0092 0.0166 0.0125 0.0097 0.0194 0.0198 0.0240 0.0353 0.0351 0.0453 0.0260 0.0579 0.0828 0.0697 0.0497 0.0882 0.0458 0.0766 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