Gaussian 09 GINC-KIMIK2025 CBGUSER 000172943 EM64L-G09RevD.01 24-Sep-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 336.27989999999977 0 1 AuxInfo=1/0/N:24,25,9,11,10,12,15,16,20,21,13,14,7,8,18,22,23,19,17,5,6,2,3,4,1/E:(3,4,5,6)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51SO1OONNCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s7;s8s9;s8s10;s5s7;s5s8;s5;s6s15;s2s6;s17;s1s18;s18;s19;s3s20;s4s21s22;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17409.inp" -scrdir="/scratch/" chk=000172943.chk nprocshared=4 mem=7500MB #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 000172943 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 24 24 24 25 25 25 6 19 17 22 24 23 25 13 14 15 16 17 9 10 13 26 11 12 14 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 16 40 41 42 43 18 19 20 21 22 44 23 45 23 46 47 48 49 50 51 1.7165 1.7677 1.2212 1.3636 1.4257 1.3639 1.4254 1.4632 1.4634 1.4632 1.4375 1.3932 1.5365 1.5313 1.5448 1.0986 1.5366 1.5315 1.5447 1.0984 1.536 1.0977 1.097 1.5233 1.0969 1.098 1.0978 1.0969 1.0969 1.098 1.0978 1.0941 1.0986 1.0981 1.5216 1.0983 1.0977 1.0971 1.0934 1.4749 1.3941 1.3867 1.3857 1.3958 1.0829 1.3976 1.0859 1.4035 1.0953 1.0953 1.095 1.0934 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 6 22 23 13 13 14 1 1 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 28 7 7 7 12 12 30 8 8 8 9 9 32 8 8 8 10 10 34 5 5 5 7 7 36 5 5 5 8 8 38 5 5 5 16 16 40 6 6 6 15 15 42 2 2 6 17 17 19 1 1 18 18 18 22 19 19 23 3 3 20 4 4 21 3 3 3 46 46 47 4 4 4 49 49 50 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 24 25 14 15 15 16 17 17 10 13 26 13 26 26 12 14 27 14 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 6 18 18 19 20 20 18 21 21 22 44 44 23 45 45 20 23 23 21 22 22 46 47 48 47 48 48 49 50 51 50 51 51 91.005 116.9811 116.9724 115.2101 110.7821 110.7851 119.9576 114.8188 125.2235 110.2312 112.5369 107.956 111.769 107.1714 106.901 110.2451 112.5287 108.0106 111.7676 107.2888 106.7278 113.103 108.9633 110.2942 108.4564 109.9289 105.8125 113.4431 110.3554 108.8367 109.8229 108.5224 105.5338 113.1182 108.9456 110.2902 108.4685 109.9193 105.8158 113.4583 110.3656 108.8276 109.8345 108.503 105.5226 115.6799 111.1795 109.4494 109.9526 103.1823 106.7531 115.705 107.5153 110.7843 106.3832 109.7272 106.1783 110.3314 111.1829 109.6729 110.5544 108.4358 106.5527 111.2283 109.6113 104.8788 111.517 111.7333 107.6025 127.7775 122.2039 110.0186 112.5023 125.7703 121.7274 111.6552 127.8337 120.5111 117.9912 117.7133 124.2955 118.5028 121.0014 120.4958 119.2118 120.2129 120.5754 119.1384 120.1694 120.6921 111.6474 111.6495 107.1008 112.4108 106.8244 106.8184 108.2729 110.511 110.6629 108.6282 108.63 110.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 19 19 6 6 24 24 22 22 22 25 25 23 23 23 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 1 1 1 17 17 17 1 1 16 16 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 14 14 14 27 27 27 11 11 11 14 14 14 27 27 27 11 11 11 12 12 12 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 40 40 40 41 41 41 2 2 6 6 17 17 20 20 17 17 19 19 1 1 18 18 18 18 44 44 19 19 45 45 3 3 20 20 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 19 19 22 22 24 24 24 23 23 25 25 25 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 17 18 21 20 23 46 47 48 21 22 49 50 51 7 36 37 7 36 37 8 38 39 8 38 39 16 40 41 16 40 41 15 42 43 15 42 43 2 18 2 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 5 36 37 5 36 37 5 36 37 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 5 38 39 5 38 39 5 38 39 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 6 42 43 6 42 43 6 42 43 19 20 19 20 1 21 1 21 22 44 22 44 23 45 23 45 3 23 3 23 4 22 4 22 4 21 4 21 -179.9992 -0.01 0.0087 179.9942 0.0088 179.9975 63.3879 -63.3988 179.9976 -89.978 89.994 -179.4655 61.6736 -60.5138 54.8698 -71.4559 170.8559 -178.3905 55.2838 -62.4044 -54.7206 -173.4175 70.9692 178.5413 59.8443 -55.7689 61.6065 -61.4284 -179.0113 -169.2443 67.7208 -49.8621 -90.0165 33.7708 149.0378 89.9956 -146.2171 -30.9501 -179.9374 0.0085 0.051 179.997 51.7195 -68.9791 175.2825 -73.792 165.5094 49.7711 168.4752 47.7766 -67.9618 -52.1368 -175.8561 68.7792 73.8093 -49.9101 -165.2747 -169.3798 66.9008 -48.4638 36.2346 163.1794 -83.2433 -88.4366 38.5083 152.0855 154.5892 -78.466 35.1113 -51.8677 68.8438 -175.4262 73.6466 -165.6419 -49.9119 -168.8035 -48.092 67.638 51.8236 175.5772 -69.0713 -74.1213 49.6323 164.9838 169.207 -67.0394 48.3121 -36.447 82.8721 -162.6746 88.2353 -152.4455 -37.9923 -154.7539 -35.4347 79.0185 0.1682 -120.8138 123.9306 121.1544 0.1723 -115.0833 -123.5956 115.4224 0.1668 0.2448 -123.7981 121.3223 124.2544 0.2115 -114.6681 -120.8481 115.1091 0.2294 178.7882 56.0918 -64.3789 -57.811 179.4926 59.0218 58.6586 -64.0378 175.4914 179.9479 -0.0282 -0.0016 -179.9777 -0.0056 -179.9923 179.9716 -0.0151 179.9891 -0.01 0.0151 -179.984 -179.9959 0.0683 -0.0116 -179.9474 179.9999 0.0113 -0.001 -179.9897 -179.9903 0.0377 -0.0542 179.9739 0.0016 179.9733 179.9902 -0.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 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= 106632 LenC2= 16286 LenP2D= 49618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.58D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00104 0.00205 0.00495 0.00583 0.00643 0.00929 0.00973 0.01264 0.01361 0.01392 0.01515 0.01649 0.01671 0.01848 0.01859 0.01977 0.01992 0.02134 0.02185 0.02187 0.02204 0.02247 0.02298 0.02601 0.02846 0.03482 0.03535 0.03868 0.03997 0.04315 0.04359 0.04401 0.04548 0.04618 0.04729 0.04763 0.05026 0.05266 0.05273 0.05501 0.05544 0.05563 0.05674 0.06209 0.06600 0.07732 0.08301 0.08336 0.08346 0.08403 0.08476 0.08525 0.09169 0.09523 0.09603 0.09664 0.09741 0.09935 0.10066 0.10260 0.10730 0.10784 0.10841 0.12607 0.12713 0.12972 0.14433 0.15086 0.15753 0.15906 0.16003 0.16013 0.16058 0.16092 0.16157 0.16411 0.17269 0.18619 0.20169 0.21999 0.22264 0.23223 0.23546 0.24043 0.24101 0.24835 0.24955 0.25004 0.25092 0.25217 0.25584 0.26045 0.26723 0.26893 0.27769 0.27855 0.28647 0.29102 0.29318 0.29548 0.30461 0.32172 0.33573 0.33708 0.33845 0.33850 0.33861 0.33875 0.33903 0.33918 0.33922 0.33937 0.33954 0.33976 0.33995 0.34020 0.34026 0.34036 0.34046 0.34174 0.34183 0.34220 0.34248 0.34279 0.34412 0.34443 0.34748 0.35141 0.35287 0.35717 0.36542 0.36851 0.38520 0.39404 0.40157 0.41373 0.42733 0.43241 0.45358 0.46052 0.47397 0.48859 0.48930 0.54756 0.60103 0.92229 RFO step: Lambda=-1.49811105D-08. 1 2 3 0.00213121 0.00000227 0.00000000 0.00000137 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 3.44542 3.44527 2.40353 2.65387 2.77246 2.64426 2.79701 2.80056 2.79794 2.79365 2.77179 2.65521 2.93072 2.93144 2.94511 2.09694 2.93153 2.93490 2.94099 2.09790 2.96100 2.09412 2.08825 2.94844 2.09252 2.09347 2.09439 2.08939 2.09283 2.09304 2.12040 2.08955 2.09263 2.12126 2.93162 2.11057 2.09101 2.08776 2.08695 2.79484 2.66492 2.66838 2.65666 2.66053 2.06771 2.66872 2.06641 2.72434 2.09158 2.09105 2.07814 2.07931 2.09146 2.07989 1.53953 2.04352 2.07685 1.99186 1.97192 1.97805 2.09452 2.01807 2.16869 1.92112 1.95147 1.89044 1.97565 1.86795 1.85211 1.92946 1.95165 1.88996 1.97958 1.86444 1.84243 1.96460 1.89001 1.90379 1.91661 1.91622 1.87003 1.96509 1.90904 1.88445 1.93150 1.91517 1.85474 1.96889 1.88771 1.90518 1.91697 1.91572 1.86638 1.97136 1.90023 1.89029 1.93203 1.91238 1.85337 1.98921 1.94330 1.87244 1.90137 1.89568 1.85643 1.98898 1.86305 1.95503 1.89506 1.89166 1.86516 1.94074 1.96980 1.89495 1.89523 1.89505 1.86530 1.96637 1.92488 1.83749 1.91120 1.93126 1.89030 2.14315 2.23560 1.90441 2.00878 2.17913 2.09520 1.95368 2.21114 2.11833 2.08924 2.05407 2.13972 2.07656 2.15105 2.05558 2.16346 2.02849 2.09097 2.01779 2.16720 2.09564 1.94172 1.93701 1.83455 1.91420 1.91736 1.91766 1.82356 1.92288 1.93810 1.91825 1.93729 1.92177 3.09970 0.02151 -0.01065 3.12120 -0.03353 3.08298 1.09723 -1.03936 -3.11161 -2.34935 0.86911 3.06639 1.00680 -1.12709 1.06659 -1.09274 -3.11734 -2.92317 1.20069 -0.82391 -1.01081 -3.10266 1.14469 2.98193 0.89007 -1.14576 1.39538 -0.73940 -2.80400 -2.58754 1.56087 -0.50374 -1.31873 0.82262 2.85810 1.75369 -2.38814 -0.35266 3.12203 -0.02556 0.04686 -3.10072 0.90085 -1.22140 3.03223 -1.31085 2.85009 0.82053 2.93764 0.81539 -1.21416 -0.97736 -3.13242 1.13957 1.22072 -0.93434 -2.94554 -3.02815 1.09998 -0.91122 0.57149 2.75330 -1.51468 -1.61029 0.57153 2.58673 2.62926 -1.47211 0.54309 -0.94402 1.17984 -3.07864 1.27952 -2.87980 -0.85510 -2.98094 -0.85708 1.16762 0.86985 3.02349 -1.25161 -1.33822 0.81542 2.82351 2.92251 -1.20703 0.80106 -0.64906 1.42466 -2.83853 1.54725 -2.66222 -0.64222 -2.70053 -0.62681 1.39319 0.05202 -2.05521 2.18071 2.15907 0.05184 -1.99542 -2.07232 2.10363 0.05637 0.08319 -2.05275 2.19213 2.22571 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-0.00001 -0.00004 0.00001 0.00011 0.00006 -0.00018 0.00004 0.00002 -0.00006 0.00016 0.00019 -0.00037 -0.00006 0.00008 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00010 -0.00010 0.00000 0.00005 0.00004 0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00003 -0.00014 0.00008 0.00007 0.00005 0.00041 -0.00005 0.00001 -0.00003 -0.00091 -0.00082 0.00087 0.00091 0.00088 0.00056 0.00048 -0.00117 -0.00123 -0.00117 0.00033 0.00029 0.00025 0.00018 0.00013 0.00010 0.00071 0.00068 0.00070 0.00071 0.00069 0.00071 -0.00136 -0.00154 -0.00138 -0.00140 -0.00158 -0.00142 0.00402 0.00419 0.00407 0.00452 0.00469 0.00457 0.00006 0.00007 -0.00042 -0.00040 -0.00028 -0.00021 -0.00023 -0.00022 -0.00014 -0.00016 -0.00029 -0.00021 -0.00023 -0.00102 -0.00098 -0.00110 -0.00104 -0.00100 -0.00112 -0.00097 -0.00094 -0.00106 -0.00069 -0.00063 -0.00066 -0.00057 -0.00051 -0.00054 -0.00065 -0.00059 -0.00061 -0.00025 -0.00019 -0.00019 -0.00019 -0.00013 -0.00013 -0.00031 -0.00025 -0.00026 -0.00104 -0.00113 -0.00110 -0.00105 -0.00114 -0.00111 -0.00097 -0.00106 -0.00103 -0.00086 -0.00084 -0.00086 -0.00074 -0.00072 -0.00074 -0.00078 -0.00076 -0.00078 0.00080 0.00071 0.00072 0.00069 0.00060 0.00061 0.00073 0.00064 0.00065 0.00157 0.00166 0.00171 0.00163 0.00173 0.00177 0.00169 0.00179 0.00183 -0.00053 -0.00084 -0.00084 -0.00035 -0.00066 -0.00066 -0.00039 -0.00070 -0.00070 -0.00005 0.00004 -0.00006 0.00002 0.00003 0.00007 -0.00005 -0.00001 -0.00006 -0.00001 0.00003 0.00007 0.00004 0.00003 0.00000 -0.00002 0.00006 -0.00003 0.00001 -0.00008 -0.00007 0.00000 -0.00006 0.00001 0.00002 -0.00006 0.00011 0.00002 3.44545 3.44518 2.40350 2.65388 2.77238 2.64428 2.79726 2.80056 2.79792 2.79364 2.77170 2.65534 2.93072 2.93138 2.94511 2.09694 2.93154 2.93495 2.94097 2.09791 2.96097 2.09412 2.08824 2.94842 2.09251 2.09346 2.09439 2.08939 2.09283 2.09303 2.12042 2.08953 2.09264 2.12128 2.93161 2.11064 2.09103 2.08782 2.08695 2.79483 2.66495 2.66835 2.65665 2.66055 2.06771 2.66872 2.06642 2.72430 2.09160 2.09106 2.07814 2.07930 2.09143 2.07989 1.53956 2.04355 2.07656 1.99189 1.97204 1.97785 2.09450 2.01802 2.16879 1.92100 1.95154 1.89043 1.97563 1.86801 1.85214 1.92959 1.95156 1.88996 1.97960 1.86442 1.84236 1.96457 1.88995 1.90384 1.91660 1.91625 1.87005 1.96498 1.90918 1.88440 1.93146 1.91519 1.85480 1.96887 1.88778 1.90513 1.91699 1.91571 1.86637 1.97139 1.90017 1.89040 1.93199 1.91235 1.85337 1.98921 1.94334 1.87245 1.90138 1.89560 1.85644 1.98906 1.86303 1.95501 1.89504 1.89162 1.86516 1.94085 1.96987 1.89477 1.89527 1.89507 1.86524 1.96653 1.92507 1.83712 1.91114 1.93135 1.89029 2.14319 2.23557 1.90441 2.00878 2.17910 2.09524 1.95370 2.21116 2.11829 2.08922 2.05412 2.13969 2.07658 2.15108 2.05553 2.16346 2.02848 2.09098 2.01790 2.16710 2.09564 1.94177 1.93705 1.83459 1.91413 1.91732 1.91765 1.82352 1.92284 1.93796 1.91834 1.93736 1.92181 3.10011 0.02145 -0.01064 3.12116 -0.03444 3.08216 1.09810 -1.03845 -3.11074 -2.34880 0.86959 3.06522 1.00557 -1.12827 1.06692 -1.09245 -3.11709 -2.92299 1.20082 -0.82382 -1.01011 -3.10198 1.14539 2.98263 0.89076 -1.14506 1.39402 -0.74093 -2.80538 -2.58894 1.55929 -0.50516 -1.31471 0.82682 2.86217 1.75821 -2.38345 -0.34810 3.12208 -0.02548 0.04644 -3.10112 0.90057 -1.22161 3.03201 -1.31107 2.84994 0.82037 2.93735 0.81517 -1.21440 -0.97838 -3.13340 1.13847 1.21969 -0.93534 -2.94666 -3.02912 1.09904 -0.91227 0.57080 2.75268 -1.51534 -1.61086 0.57102 2.58619 2.62861 -1.47270 0.54247 -0.94427 1.17965 -3.07883 1.27934 -2.87993 -0.85523 -2.98125 -0.85733 1.16737 0.86881 3.02236 -1.25271 -1.33927 0.81428 2.82240 2.92154 -1.20809 0.80002 -0.64992 1.42381 -2.83939 1.54651 -2.66294 -0.64296 -2.70131 -0.62757 1.39241 0.05282 -2.05450 2.18143 2.15977 0.05245 -1.99481 -2.07159 2.10427 0.05702 0.08476 -2.05109 2.19384 2.22735 0.09150 -1.94676 -2.01443 2.13290 0.09464 -3.13196 1.00191 -1.08053 -0.95442 -3.10373 1.09702 1.06762 -1.08169 3.11906 -3.13108 -0.00255 0.01689 -3.13776 -0.00131 -3.13371 -3.13052 0.02027 -3.12957 -0.00639 -0.00165 3.12154 3.13810 -0.00305 -0.01413 3.12790 3.09362 -0.02213 -0.02862 3.13881 -3.07817 -0.01000 0.06300 3.13118 -0.02795 -3.08953 3.08975 0.02818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.009878 0.002131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.710090e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 24 24 24 25 25 25 6 19 17 22 24 23 25 13 14 15 16 17 9 10 13 26 11 12 14 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 16 40 41 42 43 18 19 20 21 22 44 23 45 23 46 47 48 49 50 51 1.8232 1.8232 1.2719 1.4044 1.4671 1.3993 1.4801 1.482 1.4806 1.4783 1.4668 1.4051 1.5509 1.5513 1.5585 1.1097 1.5513 1.5531 1.5563 1.1102 1.5669 1.1082 1.1051 1.5602 1.1073 1.1078 1.1083 1.1057 1.1075 1.1076 1.1221 1.1057 1.1074 1.1225 1.5513 1.1169 1.1065 1.1048 1.1044 1.479 1.4102 1.412 1.4058 1.4079 1.0942 1.4122 1.0935 1.4417 1.1068 1.1065 1.0997 1.1003 1.1068 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 6 22 23 13 13 14 1 1 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 28 7 7 7 12 12 30 8 8 8 9 9 32 8 8 8 10 10 34 5 5 5 7 7 36 5 5 5 8 8 38 5 5 5 16 16 40 6 6 6 15 15 42 2 2 6 17 17 19 1 1 18 18 18 22 19 19 23 3 3 20 4 4 21 3 3 3 46 46 47 4 4 4 49 49 50 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 24 25 14 15 15 16 17 17 10 13 26 13 26 26 12 14 27 14 27 27 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 6 18 18 19 20 20 18 21 21 22 44 44 23 45 45 20 23 23 21 22 22 46 47 48 47 48 48 49 50 51 50 51 51 88.2084 117.0853 118.9946 114.1252 112.9829 113.334 120.0074 115.6268 124.257 110.072 111.8112 108.3142 113.1964 107.0257 106.1181 110.5501 111.8211 108.2866 113.4214 106.8243 105.5634 112.5631 108.2896 109.079 109.8139 109.7914 107.1448 112.5916 109.3801 107.9709 110.6666 109.7313 106.2688 112.8089 108.1576 109.1585 109.8342 109.7627 106.9357 112.9504 108.8751 108.3055 110.6974 109.5711 106.1903 113.9736 111.3426 107.2828 108.9406 108.6142 106.3655 113.9601 106.7452 112.0152 108.5787 108.384 106.8656 111.1965 112.8615 108.5728 108.5885 108.5782 106.8737 112.6646 110.2875 105.2807 109.5035 110.6532 108.3062 122.7935 128.0906 109.1149 115.0944 124.8552 120.0462 111.9373 126.6889 121.3714 119.7047 117.6897 122.5967 118.9781 123.2458 117.776 123.9568 116.2238 119.8039 115.6111 124.1715 120.0715 111.2526 110.9827 105.112 109.6758 109.8564 109.8739 104.4823 110.1727 111.0448 109.9078 110.9985 110.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 19 19 6 6 24 24 22 22 22 25 25 23 23 23 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 1 1 1 17 17 17 1 1 16 16 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 14 14 14 27 27 27 11 11 11 14 14 14 27 27 27 11 11 11 12 12 12 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 40 40 40 41 41 41 2 2 6 6 17 17 20 20 17 17 19 19 1 1 18 18 18 18 44 44 19 19 45 45 3 3 20 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 19 19 22 22 24 24 24 23 23 25 25 25 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 17 18 21 20 23 46 47 48 21 22 49 50 51 7 36 37 7 36 37 8 38 39 8 38 39 16 40 41 16 40 41 15 42 43 15 42 43 2 18 2 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 5 36 37 5 36 37 5 36 37 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 5 38 39 5 38 39 5 38 39 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 6 42 43 6 42 43 6 42 43 19 20 19 20 1 21 1 21 22 44 22 44 23 45 23 45 3 23 3 23 4 22 4 22 4 21 4 177.5996 1.2323 -0.61 178.8314 -1.9213 176.6415 62.8666 -59.551 -178.2824 -134.608 49.7964 175.691 57.6855 -64.5777 61.1109 -62.6095 -178.6106 -167.4852 68.7944 -47.2067 -57.9152 -177.7695 65.5857 170.8518 50.9975 -65.6473 79.9494 -42.3643 -160.6575 -148.255 89.4312 -28.862 -75.5575 47.1329 163.7571 100.4792 -136.8304 -20.2062 178.8789 -1.4643 2.6851 -177.658 51.6148 -69.981 173.7342 -75.1063 163.298 47.0131 168.3141 46.7184 -69.5665 -55.9985 -179.4745 65.2925 69.9422 -53.5338 -168.7668 -173.5 63.024 -52.209 32.7437 157.7527 -86.7848 -92.2628 32.7461 148.2086 150.6452 -84.3458 31.1167 -54.0882 67.5999 -176.393 73.3113 -165.0006 -48.9936 -170.7953 -49.1072 66.8999 49.8387 173.2333 -71.7118 -76.6743 46.7202 161.7752 167.4477 -69.1578 45.8972 -37.1887 81.6267 -162.6358 88.6507 -152.5339 -36.7964 -154.7287 -35.9133 79.8241 2.9807 -117.7548 124.9456 123.7059 2.9704 -114.3292 -118.7351 120.5293 3.2298 4.7667 -117.614 125.5999 127.5239 5.1432 -111.6429 -115.5155 122.1039 5.3177 -179.4177 57.4535 -61.8613 -54.6637 -177.7925 62.8927 61.1925 -61.9363 178.7489 -179.395 -0.148 0.9715 -179.7815 -0.0768 -179.5521 -179.3629 1.1617 -179.308 -0.3654 -0.0958 178.8468 179.7973 -0.1765 -0.8096 179.2166 177.2481 -1.2661 -1.6405 179.8453 -176.3622 -0.5727 3.613 179.4026 -1.6029 -177.0131 177.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.27989999999977 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-0.03893 -0.19162 0.02237 0.00635 -0.00498 -0.01055 0.03146 0.00014 0.00090 -0.00241 0.02705 -0.01226 -0.01763 0.00470 0.00014 -0.00120 0.00233 -0.00071 0.00616 0.02399 0.00903 -0.00267 -0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00007 0.00001 -0.00008 -0.00053 -0.00001 0.00003 -0.00002 0.00000 -0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00001 0.00573 0.01681 -0.00035 -0.00011 0.00034 -0.00729 0.00640 0.01347 -0.02499 0.00514 0.01789 0.03866 0.00522 -0.05073 0.06812 -0.03481 -0.02785 -0.04655 -0.01183 -0.04233 0.00057 -0.03711 0.01346 -0.00300 -0.08762 -0.02820 0.00601 0.03484 -0.02099 0.05817 -0.05866 -0.00916 0.02379 -0.02356 -0.04016 -0.03230 0.08920 0.10999 0.10097 -0.02274 -0.02840 0.05837 0.01143 0.00274 -0.02039 -0.04269 0.03024 0.02653 -0.03219 -0.01137 -0.00096 -0.01169 -0.00473 -0.08371 0.00345 0.00109 -0.03805 -0.00742 -0.01563 0.00255 0.00147 -0.00158 -0.01146 -0.12764 0.00682 -0.02173 0.00107 0.00029 -0.00188 -0.00059 -0.00468 0.00456 0.00172 0.01016 0.00147 -0.01563 0.00183 0.00810 -0.00262 0.00176 -0.03484 -0.00867 0.00486 -0.00096 0.00038 -0.00664 0.01282 0.01728 -0.00763 0.00848 -0.00230 -0.00087 0.00276 0.00530 -0.02185 0.02527 -0.07872 0.06989 0.05029 -0.03811 -0.04483 -0.01113 -0.02394 -0.00876 -0.02864 -0.00383 0.00043 0.00017 -0.03452 -0.00241 -0.00996 -0.03013 -0.01822 0.00401 0.00912 -0.07183 -0.01532 0.01669 -0.01306 -0.00065 0.01834 0.02249 -0.00485 0.01427 0.00481 0.01289 -0.00259 -0.00235 0.01956 -0.00992 0.01239 -0.00549 0.01906 0.00744 0.03530 0.00801 0.00224 -0.00327 0.00180 -0.01505 -0.00207 0.01438 0.00379 0.01260 0.01421 0.02747 -0.05245 -0.02173 0.03733 0.03345 -0.00542 0.05417 0.04234 0.00449 -0.02495 0.01945 -0.00906 0.03767 0.01653 -0.02370 0.00438 -0.01676 0.07425 -0.08803 0.00793 -0.00882 0.00654 -0.00165 -0.00350 0.02919 0.04051 -0.01082 0.03780 0.02495 0.04005 0.03795 0.02431 -0.01450 0.00550 -0.00894 0.00186 0.02309 -0.00372 -0.00080 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0.00000 0.00001 0.00001 0.00000 0.00038 0.00019 -0.00001 0.00003 0.00441 -0.00699 -0.00019 0.00015 -0.00040 0.00196 -0.00214 -0.00414 0.00438 -0.00080 -0.00292 -0.00051 0.00001 -0.00579 0.00303 -0.00382 -0.00389 -0.01296 -0.00599 -0.01162 0.00008 -0.01305 0.00284 -0.00427 -0.04692 -0.00984 0.00264 0.02183 -0.01045 0.03280 -0.03149 -0.00185 0.00501 -0.00143 -0.01877 -0.01656 0.05149 0.06332 0.05719 -0.01516 -0.01750 0.03274 0.00552 0.00152 -0.01138 -0.02410 0.01711 0.01620 -0.01735 -0.00703 -0.00053 -0.00155 0.00231 -0.09204 0.00655 -0.00451 -0.03165 -0.00367 -0.00678 0.00099 0.00150 -0.00219 -0.02934 -0.17416 0.01162 -0.02518 -0.00535 -0.00025 0.02665 0.00615 -0.02916 0.00099 0.12220 0.25178 -0.00561 -0.06867 0.00048 -0.00639 -0.15322 0.09924 -1.07811 -0.31853 0.11513 -0.07076 0.05255 -0.09381 0.16339 0.23193 -0.18465 0.08937 0.08070 0.02324 0.06432 -0.02676 -0.44574 0.22862 -0.81152 1.16207 0.67307 -0.51529 -0.53772 -0.15394 -0.28737 -0.03837 -0.38292 0.06259 -0.13988 0.01033 -0.31771 -0.02654 -0.12779 -0.24267 -0.18521 0.04224 0.08003 -0.55384 -0.12120 0.13029 -0.14893 -0.03225 0.13767 0.07405 0.02019 0.09009 0.01662 0.11872 -0.04680 -0.04673 0.10474 -0.05675 -0.00838 -0.03270 0.09827 0.02932 0.13324 0.03598 0.00498 0.05410 -0.00487 -0.05896 -0.04600 0.08165 0.14052 0.08418 0.13848 0.17667 -0.22264 -0.02783 0.22859 0.11577 -0.06521 0.15594 0.23089 0.03265 -0.20767 0.07507 -0.04850 0.15322 0.08017 -0.01756 0.03532 -0.03088 0.17536 -0.22667 0.01818 -0.00845 0.01677 0.00486 -0.04725 0.08429 0.02111 -0.03461 0.07960 0.04972 -0.21652 0.08566 0.03326 -0.04373 -0.01672 -0.08219 -0.13767 -0.05851 0.11658 0.02635 -0.04256 0.12380 0.02846 -0.14007 0.00401 -0.28484 -0.16266 0.27844 0.07996 -0.04979 -0.00826 -0.07477 0.32998 -1.39910 0.20106 0.49058 0.27921 0.17574 -0.11375 0.62148 0.41148 0.31249 0.41637 -0.11408 -0.03977 -0.06250 -0.35909 -0.00144 -0.39345 0.08241 0.22027 -0.02834 -1.36788 -0.03690 0.09633 -0.16660 0.42851 -0.89275 -1.22621 -0.72165 -0.46604 0.45339 -0.17627 -0.17189 0.15947 0.09169 0.01294 -0.03462 0.00332 -0.03687 0.00029 -0.05434 -0.01739 0.07135 0.05623 0.22942 0.18948 0.07256 0.07378 0.13018 -0.03938 0.00318 -0.01743 -0.00066 -0.00996 0.01935 0.05632 0.17312 -0.00251 0.00912 -0.01821 -0.02925 0.00905 -0.00268 0.04396 -0.06112 -0.19394 0.02787 0.02360 0.00047 -0.00597 0.01899 -0.00083 0.00016 -0.00234 0.01313 -0.00527 -0.00705 -0.02691 0.00015 0.00595 0.00016 -0.00123 0.00334 0.02405 0.00774 -0.00592 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2600 -0.7194 1.0597 1.3070 -138.1353 -149.7881 -157.1960 3.3700 11.8392 -3.3705 10.2378 -1.4150 -8.8228 3.3700 11.8392 -3.3705 75.1955 37.1007 -6.7126 79.9314 42.9472 72.9371 -7.5877 14.4434 -8.9558 -23.4587 -17836.0611 -1720.2324 -713.4862 55.6014 486.8813 149.7739 -0.8328 -45.4501 26.9611 -3057.4637 -3300.8497 -421.8142 -71.1428 -8.3940 30.1726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:24,25,9,11,10,12,15,16,20,21,13,14,7,8,18,22,23,19,17,5,6,2,3,4,1/E:(3,4,5,6)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51SO1OONNCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s7;s8s9;s8s10;s5s7;s5s8;s5;s6s15;s2s6;s17;s1s18;s18;s19;s3s20;s4s21s22;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6245601 0.0664224 0.0625855 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= 284 284 284 285 285 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 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= 106632 LenC2= 16054 LenP2D= 48838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.43D-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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1470.73073157739 -1470.09528714281 0.635444434585 -1470.87846646444 -0.783179321632 -1471.23366004118 -0.355193576740 -1471.27721688369 -0.043556842515 -1471.28815395213 -0.010937068437 -1471.28927804096 -0.001124088825 -1471.28949185939 -0.000213818437 -1471.28952566245 -0.000033803054 -1471.28953394832 -0.000008285879 -1471.28955694408 -0.000022995756 -1471.28956401878 -0.000007074698 -1471.28955701132 0.000007007459 -1471.28956558085 -0.000008569527 -1471.28956589435 -0.000000313502 -1471.28956589784 -0.000000003488 -1471.28956589809 -0.000000000251 -1471.28956589814 -0.000000000053 -1471.28956589812 0.000000000025 -1471.28956590 19 1.466837870147e+03 -8.136625916003e+03 2.854381276001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 983040000 MDV= 982842379 LenX= 982842379 LenY= 982745838 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. 1.02285010e-01 -2.83051236e-01 4.16930566e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001844281 -0.055235658 -0.003068853 -0.037638959 0.064823919 0.009516007 0.034142079 -0.011520320 -0.005292204 0.015909257 -0.008700079 -0.030896876 -0.002606594 -0.008854489 0.006347660 0.001932383 0.024809200 0.003090625 -0.000739538 0.000689447 -0.006803384 0.002508776 0.003142952 0.000738557 0.001039177 0.000822310 0.007499992 -0.005592958 0.009501148 0.007130205 -0.001400095 -0.006719690 -0.003444923 -0.008211446 -0.001926229 -0.009887932 -0.010127435 -0.001796765 0.013941588 -0.005530698 -0.012005232 -0.000247314 -0.006324744 -0.008942400 0.003060074 0.001194474 0.006170113 0.005060029 0.033278729 -0.033553392 -0.007770045 -0.017731217 -0.011621906 0.003044069 0.005775299 0.004699862 -0.001423400 -0.009052722 -0.002389734 0.001037228 0.001041734 -0.010961057 -0.000594944 -0.016711256 0.022605234 0.002944854 -0.007652698 -0.008330263 0.005149426 0.011627376 0.017735826 -0.001875373 0.011610906 -0.001730956 0.012497343 0.001809388 0.004144566 0.005119349 -0.000655032 -0.003550888 -0.005883931 -0.005067076 0.003849008 0.004342571 0.005259678 -0.001155129 0.003324102 0.004429442 0.005756638 0.001236330 -0.004946525 0.002245682 0.004807765 -0.006610039 -0.001565983 -0.003512482 0.004305869 -0.004404096 -0.001415975 0.002902348 0.000291352 -0.006770937 -0.006212697 -0.002794368 -0.002372030 0.002017586 0.013201273 -0.006053122 0.009055466 -0.002076451 0.003051799 0.005773262 -0.005375536 -0.001329205 0.000155824 0.010694039 -0.011045254 0.006450178 0.011556082 -0.004512220 -0.000390965 -0.005764538 -0.003352219 -0.004156588 -0.004259803 0.001195552 -0.003024414 0.005750636 0.002756163 -0.001138706 0.005479264 0.000230404 0.005252110 -0.005335049 -0.001479802 -0.007453863 0.002636596 0.005302083 -0.008542689 0.002539982 -0.001993559 0.006279628 -0.001639111 -0.001334213 0.003391776 -0.001529326 -0.004327813 -0.003386263 -0.005652869 0.007836632 0.001918187 0.006246188 0.006427605 0.064823919 0.011439528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1471.32542647328 -1471.32548109607 -0.000054622788 -1471.32548080989 0.000000286181 -1471.32603067336 -0.000549863476 -1471.32603661799 -0.000005944633 -1471.32603174350 0.000004874491 -1471.32603725707 -0.000005513570 -1471.32603748714 -0.000000230065 -1471.32603749081 -0.000000003675 -1471.32603749201 -0.000000001197 -1471.32603749211 -0.000000000102 -1471.32603749203 0.000000000081 -1471.32603749 12 1.464929517663e+03 -8.050226019522e+03 2.812562000380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 983040000 MDV= 982842379 LenX= 982842379 LenY= 982745838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 -88.137956 -18.805893 -18.789961 -18.730215 -14.052685 -13.982358 -9.998009 -9.978292 -9.978066 -9.959775 -9.952346 -9.942013 -9.934062 -9.925120 -9.922422 -9.920403 -9.918896 -9.910112 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0.905100 0.914195 0.937288 0.948538 0.965972 0.975842 0.990479 1.002876 1.012224 1.015024 1.018259 1.024635 1.035479 1.042770 1.044429 1.053263 1.060515 1.065349 1.069888 1.083317 1.092349 1.106907 1.112028 1.124015 1.126451 1.139468 1.153672 1.162868 1.176235 1.188950 1.193682 1.205733 1.220500 1.230527 1.239743 1.255113 1.257990 1.281935 1.313957 1.317234 1.338352 1.402712 1.414377 1.479129 1.499289 1.585406 1.676877 1.718952 1.735647 1.787060 5.086291 5.125470 5.236712 7.413813 22.262160 22.462448 22.496140 22.507527 22.520103 22.538499 22.576374 22.586239 22.595557 22.606334 22.631866 22.648669 22.670602 22.674013 22.689418 22.690393 22.711150 22.743890 22.790018 31.478665 31.552771 41.547755 41.552284 41.576686 191.667510 121.096298 29.116466 29.117145 29.117828 22.046753 22.049072 15.956045 15.957238 15.955591 15.958257 15.952851 15.958507 15.957719 15.951604 15.953915 15.953236 15.957878 15.958133 15.957896 15.958509 15.958542 15.958218 15.958019 15.958465 15.958294 18.395072 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2.797214 2.897907 2.679731 2.708420 2.725706 2.808111 2.761737 2.849678 2.872691 2.909524 2.751966 2.703164 2.778074 2.711343 2.748703 2.869679 2.979984 2.806911 2.890686 2.919010 2.901587 2.887791 2.921967 2.877691 3.221507 2.985639 2.854717 2.999163 3.545095 3.799273 3.302942 5.162506 5.406046 5.399998 13.828109 13.869097 13.852469 29.770321 57.409325 57.417844 57.404744 57.393965 57.392987 57.412262 57.405288 57.406506 57.395837 57.402294 57.404987 57.397545 57.377071 57.393407 57.396282 57.388118 57.400683 57.378651 57.387511 80.071896 80.071810 105.842195 105.841295 105.842853 495.267834 1.464929517663D+03 PT15350.800S 2017-09-24T04:37:39.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74107 1.22730 0.97826 1.00651 1.10297 0.80782 1.79085 1.79280 1.81190 0.21176 0.21183 0.20860 0.60660 0.63163 0.87565 0.30873 0.32584 0.89668 1.13242 0.85927 0.96746 0.84063 1.28136 1.06338 1.07135 0.42037 0.22132 0.38323 1.13220 0.85947 0.93885 0.88090 1.17479 0.99295 1.30661 0.34660 0.12254 0.46286 1.13215 0.85960 0.93100 0.88848 1.04388 1.32347 1.12152 0.19314 0.42486 0.34293 1.15932 0.83092 0.82791 0.73595 0.91044 1.11417 1.01742 0.05989 0.24087 0.15395 1.15923 0.83097 0.81492 0.78847 0.97764 0.90958 1.19167 0.23889 0.19451 0.48785 1.17430 0.81403 0.72199 0.58940 0.85100 0.88335 0.89476 0.03506 0.02734 0.10711 1.17430 0.81404 0.72266 0.58578 0.85533 0.87819 0.89527 0.03707 0.05357 0.06859 1.17426 0.81420 0.72420 0.61635 0.91643 0.86926 0.88748 0.18264 0.07735 0.18051 1.17425 0.81419 0.72432 0.60374 0.91063 0.89702 0.87265 0.21207 0.18790 0.10009 1.17426 0.81421 0.72429 0.61701 0.91875 0.89983 0.85469 0.19291 0.19009 0.05502 1.17425 0.81419 0.72448 0.60264 0.91364 0.87292 0.89326 0.22932 0.08610 0.18332 1.17427 0.81414 0.73031 0.63942 0.90587 0.84850 0.90586 0.10245 0.13109 0.13515 1.17430 0.81413 0.73237 0.62786 0.87668 0.94209 0.83139 0.08494 0.19961 0.13720 1.17428 0.81412 0.73644 0.60125 0.80404 0.95878 0.89690 0.00165 0.23884 0.09650 1.17424 0.81417 0.73417 0.63991 0.75610 0.98813 0.92488 0.02983 0.20264 0.12587 1.17439 0.81389 0.78779 0.11080 0.90343 0.85763 0.78841 0.13309 0.07010 0.15955 1.17422 0.81374 0.74659 0.48257 0.92395 0.91274 0.82352 0.00091 -0.49647 0.19853 1.17423 0.81380 0.73193 0.73538 0.89127 0.92113 0.84275 0.01682 -0.02937 0.27240 1.17423 0.81394 0.74593 0.54962 0.90841 0.96358 0.79971 0.13773 0.17743 0.25698 1.17427 0.81404 0.74610 0.52641 0.90460 0.95027 0.80458 0.07048 0.21015 0.22440 1.17433 0.81387 0.77280 0.27589 0.84768 0.89706 0.84016 0.06195 -0.08921 0.20274 1.17432 0.81394 0.76805 0.28631 0.82132 0.91805 0.84166 -0.01573 -0.05218 0.18942 1.17427 0.81429 0.74878 0.68269 0.98406 0.70955 0.97577 0.23072 0.06060 0.18401 1.17431 0.81432 0.74891 0.67223 0.88864 0.96681 0.80459 0.15439 0.18784 0.11900 0.52262 0.27090 0.52243 0.27181 0.52099 0.27613 0.51908 0.26564 0.52110 0.25798 0.52104 0.26438 0.52098 0.27626 0.51899 0.26495 0.52119 0.25924 0.52099 0.26380 0.52124 0.28261 0.52634 0.27067 0.52222 0.26385 0.52228 0.29400 0.51838 0.26226 0.51927 0.25856 0.51370 0.24823 0.51509 0.21507 0.51278 0.19004 0.51444 0.22048 0.51638 0.25623 0.51591 0.25250 0.51609 0.23183 0.51690 0.24602 0.51928 0.26745 0.51772 0.25170 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 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.463193 -0.240783 -0.217785 -0.261030 -0.050846 -0.593718 -0.098347 -0.084786 -0.442686 -0.496864 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0.50337 0.50532 0.50735 0.51463 0.52244 0.53201 0.54922 0.55599 0.56091 0.58013 0.58734 0.59687 0.59820 0.61686 0.62638 0.63920 0.65558 0.66088 0.67063 0.67944 0.71971 0.72281 0.74753 0.75800 0.76231 0.78912 0.79913 0.81071 0.81722 0.82714 0.84751 0.85528 0.86372 0.87498 0.88511 0.89239 0.90092 0.90510 0.91419 0.93729 0.94854 0.96597 0.97584 0.99048 1.00288 1.01222 1.01502 1.01826 1.02463 1.03548 1.04277 1.04443 1.05326 1.06051 1.06535 1.06989 1.08332 1.09235 1.10691 1.11203 1.12401 1.12645 1.13947 1.15367 1.16287 1.17623 1.18895 1.19368 1.20573 1.22050 1.23053 1.23974 1.25511 1.25799 1.28194 1.31396 1.31723 1.33835 1.40271 1.41438 1.47913 1.49929 1.58541 1.67688 1.71895 1.73565 1.78706 5.08629 5.12547 5.23671 7.41381 22.26216 22.46245 22.49614 22.50753 22.52010 22.53850 22.57637 22.58624 22.59556 22.60633 22.63187 22.64867 22.67060 22.67401 22.68942 22.69039 22.71115 22.74389 22.79002 31.47866 31.55277 41.54776 41.55228 41.57669 191.66751 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|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 -88.13796 -18.80589 -18.78996 -18.73022 -14.05268 -13.98236 -9.99801 -9.97829 -9.97807 -9.95977 -9.95235 -9.94201 -9.93406 -9.92512 -9.92242 -9.92040 -9.91890 -9.91011 -9.90745 -9.89285 -9.89109 -9.88207 -9.88129 -9.87867 -9.87743 -7.73731 -5.76164 -5.75608 -5.74537 -0.98443 -0.96016 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74112 1.22723 0.97928 1.00610 1.10853 0.83347 1.79048 1.79290 1.80936 0.21195 0.21202 0.20934 0.59809 0.62671 0.83820 0.35498 0.42481 0.85056 1.13252 0.85919 0.97204 0.86236 1.26144 1.04356 1.06913 0.43066 0.26666 0.38121 1.13231 0.85938 0.94232 0.90611 1.12814 1.00533 1.29922 0.35105 0.19309 0.46762 1.13231 0.85942 0.94187 0.90504 0.96709 1.29037 1.17345 0.15631 0.44501 0.41100 1.15935 0.83094 0.82672 0.74231 0.90011 1.02027 1.10299 0.06368 0.15312 0.28110 1.15941 0.83088 0.82464 0.78954 0.96175 0.89982 1.14338 0.21479 0.23362 0.46209 1.17435 0.81405 0.72291 0.59142 0.84312 0.88801 0.87460 0.03583 0.07075 0.06996 1.17435 0.81405 0.72261 0.59234 0.84937 0.88006 0.87576 0.04122 0.09467 0.03758 1.17432 0.81421 0.72378 0.63040 0.91690 0.84850 0.88078 0.18395 0.06581 0.18729 1.17432 0.81421 0.72338 0.62516 0.89368 0.88390 0.87162 0.18304 0.18381 0.12399 1.17432 0.81422 0.72339 0.63188 0.91538 0.88377 0.84745 0.18048 0.18367 0.05992 1.17432 0.81421 0.72337 0.62350 0.90174 0.85647 0.89048 0.19588 0.08451 0.19923 1.17435 0.81415 0.73042 0.65251 0.90107 0.80694 0.91769 0.10406 0.10954 0.18109 1.17437 0.81415 0.73246 0.64215 0.86733 0.90835 0.84395 0.09437 0.17283 0.15423 1.17434 0.81418 0.73491 0.62246 0.79571 0.94904 0.88495 0.01519 0.21267 0.11348 1.17433 0.81417 0.73551 0.63874 0.73960 0.97795 0.91665 0.04105 0.21897 0.11875 1.17449 0.81393 0.78705 0.18144 0.89176 0.83176 0.78141 0.11846 0.06579 0.16022 1.17425 0.81384 0.74481 0.48337 0.91136 0.89471 0.83529 -0.04427 -0.42239 0.14697 1.17434 0.81384 0.73138 0.75620 0.86701 0.89307 0.84153 0.03964 -0.00281 0.24227 1.17428 0.81399 0.74409 0.56884 0.89609 0.94012 0.80865 0.11868 0.18677 0.25185 1.17430 0.81408 0.74561 0.54879 0.89055 0.93086 0.81944 0.04555 0.19960 0.22885 1.17440 0.81396 0.76810 0.31657 0.82559 0.86143 0.85810 0.01720 -0.06511 0.18614 1.17443 0.81399 0.76954 0.33675 0.81742 0.89649 0.81926 -0.03582 0.02087 0.17425 1.17435 0.81430 0.74882 0.69079 0.98183 0.69788 0.95344 0.22646 0.06522 0.18146 1.17438 0.81432 0.74949 0.69004 0.74845 0.99223 0.88589 0.10027 0.19962 0.16315 0.51797 0.27883 0.51768 0.28435 0.51657 0.28869 0.51523 0.27177 0.51633 0.27272 0.51624 0.27712 0.51642 0.28875 0.51529 0.28069 0.51640 0.27413 0.51612 0.27880 0.51218 0.30424 0.51976 0.27072 0.51872 0.27525 0.51260 0.31655 0.51144 0.27845 0.51567 0.27609 0.51099 0.25022 0.50700 0.23094 0.50863 0.20972 0.50907 0.22195 0.51140 0.26027 0.51088 0.25549 0.51294 0.24357 0.51395 0.25376 0.51255 0.27289 0.50880 0.22785 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 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.384880 -0.278762 -0.284579 -0.281875 -0.080605 -0.519911 -0.085003 -0.082008 -0.425953 -0.477102 -0.414472 -0.463721 -0.391821 -0.404195 -0.316928 -0.375718 0.193698 0.462056 -0.356476 -0.503347 -0.397634 0.243611 0.212822 -0.534545 -0.517832 0.203207 0.197969 0.194742 0.213010 0.210955 0.206645 0.194837 0.204023 0.209470 0.205077 0.183575 0.209521 0.206030 0.170853 0.210110 0.208234 0.238789 0.262063 0.281652 0.268986 0.228334 0.233631 0.243490 0.232295 0.214563 0.263356 0.00000 6.42559054e-01 -1.05520939e-01 -4.83583239e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6332 -0.2682 -0.1229 1.6597 -124.3925 -150.6004 -160.9984 7.9684 10.4173 -0.9180 20.9379 -5.2700 -15.6680 7.9684 10.4173 -0.9180 224.1691 52.6373 -7.4783 66.4557 70.7831 54.5537 -3.6530 16.1108 -9.3103 -4.9002 -17719.1122 -1700.0487 -762.0115 317.7006 241.0607 238.1567 -131.1245 -104.2453 -151.7786 -3248.2550 -3501.3586 -426.3445 -3.2251 -15.0722 48.6997 0 -1471.3260375 5.263E-9 8.011E-6 15.5668321,-3.9180792,-11.6487528,5.9242772,7.7450397,-0.6824805 C01 [X(C19H26N2O3S1)] 0.6425591 -0.1055209 -0.0483583 @ 0.000005272 0.000008455 -0.000009201 -0.000004209 -0.000005373 0.000001587 0.000009422 0.000020836 0.000035183 0.000001763 0.000023134 -0.000018337 -0.000003022 0.000001736 -0.000004917 -0.000016237 -0.000028353 0.000015709 0.000006082 0.000000742 -0.000012076 -0.000001330 0.000004505 -0.000004477 -0.000000460 -0.000007449 0.000001013 0.000000865 -0.000002820 -0.000000143 -0.000002147 -0.000010946 -0.000004417 -0.000003608 -0.000001568 -0.000001863 -0.000006691 -0.000009117 0.000008512 -0.000000044 -0.000000356 -0.000001563 -0.000004052 -0.000006920 0.000002956 -0.000000949 0.000003243 -0.000015203 0.000028598 0.000022425 0.000004860 -0.000008453 0.000006380 0.000003459 0.000001077 -0.000002002 -0.000004165 -0.000004344 -0.000000669 0.000009449 -0.000002215 0.000006359 0.000004753 -0.000009316 -0.000002526 -0.000011582 -0.000006686 -0.000009419 0.000003364 0.000006905 -0.000026742 -0.000018671 0.000004938 -0.000006081 0.000012035 -0.000000249 -0.000001615 -0.000000127 -0.000000931 -0.000000742 -0.000004319 -0.000001202 -0.000003094 -0.000005409 -0.000001081 -0.000004971 -0.000002550 -0.000002348 -0.000002875 -0.000003153 0.000001009 -0.000006495 0.000000426 0.000002799 -0.000003529 -0.000001146 0.000002930 -0.000000589 -0.000006410 0.000003840 0.000000516 -0.000001080 0.000001348 0.000001525 -0.000003112 0.000000105 0.000001429 0.000000442 -0.000006396 -0.000002311 0.000002378 0.000002703 0.000000146 -0.000000305 0.000003745 -0.000000191 -0.000002562 0.000001297 0.000003998 -0.000004592 0.000001958 -0.000001482 0.000001738 -0.000003100 0.000000142 0.000005358 0.000009365 0.000000703 -0.000006398 0.000002226 0.000000241 0.000002738 0.000002024 0.000002859 -0.000002053 -0.000000695 0.000006650 0.000009366 -0.000006692 0.000006641 0.000009557 -0.000003980 0.000006535 0.000005605 -0.000001768 -0.000000466 0.000004844 0.000001355 0.000014359 0.000004059 0.000000580 0.000005144 0.000000442 336.27989999999977 AuxInfo=1/0/N:24,25,9,11,10,12,15,16,20,21,13,14,7,8,18,22,23,19,17,5,6,2,3,4,1/E:(3,4,5,6)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51SO1OONNCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s7;s8s9;s8s10;s5s7;s5s8;s5;s6s15;s2s6;s17;s1s18;s18;s19;s3s20;s4s21s22;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000172943 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H26N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:24,25,9,11,10,12,15,16,20,21,13,14,7,8,18,22,23,19,17,5,6,2,3,4,1/E:(3,4,5,6)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51SO1OONNCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s7;s8s9;s8s10;s5s7;s5s8;s5;s6s15;s2s6;s17;s1s18;s18;s19;s3s20;s4s21s22;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8251.inp" -scrdir="/scratch/" chk=000172943-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 000172943 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000079 0.102669 0.024188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.4085007344 310 716 310 97 97 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 C19H26N2O3S 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 0 336.27989999999977 AuxInfo=1/0/N:24,25,9,11,10,12,15,16,20,21,13,14,7,8,18,22,23,19,17,5,6,2,3,4,1/E:(3,4,5,6)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51SO1OONNCCCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s7;s7;s8s9;s8s10;s5s7;s5s8;s5;s6s15;s2s6;s17;s1s18;s18;s19;s3s20;s4s21s22;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6245602 0.0664224 0.0625855 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= 106632 LenC2= 16054 LenP2D= 48838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.43D-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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1470.80082661866 -1470.11959572680 0.681230891853 -1470.87494425512 -0.755348528320 -1471.24587260606 -0.370928350938 -1471.30056901923 -0.054696413172 -1471.32291519447 -0.022346175242 -1471.32503289717 -0.002117702695 -1471.32563340354 -0.000600506373 -1471.32569695938 -0.000063555833 -1471.32570369181 -0.000006732439 -1471.32592997466 -0.000226282849 -1471.32593287268 -0.000002898012 -1471.32592949982 0.000003372857 -1471.32593589893 -0.000006399116 -1471.32593640661 -0.000000507675 -1471.32593641882 -0.000000012209 -1471.32593641929 -0.000000000469 -1471.32593641941 -0.000000000122 -1471.32593641941 0.000000000000 -1471.32593642 19 1.464929897418e+03 -8.050226752406e+03 2.812562417835e+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= 630000000 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= 2.07D-14 1.00D-09 XBig12= 5.79D+02 1.39D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 3.64D+02 3.52D+00. 153 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.42D+00 1.32D-01. 153 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 8.51D-04 3.28D-03. 89 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.55D-07 3.09D-05. 11 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.35D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.54D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.688 -4.257 240.479 -14.236 -2.505 158.467 554.968 -5.481 530.763 -44.491 -14.422 265.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7238.600S 2017-09-24T05:08:02.000+02:00 -88.13795 -18.80589 -18.78995 -18.73021 -14.05268 -13.98234 -9.99800 -9.97829 -9.97806 -9.95977 -9.95235 -9.94201 -9.93406 -9.92512 -9.92242 -9.92041 -9.91890 -9.91011 -9.90745 -9.89285 -9.89108 -9.88207 -9.88129 -9.87867 -9.87744 -7.73730 -5.76163 -5.75608 -5.74536 -0.98442 -0.96016 -0.94223 -0.86567 -0.83497 -0.79715 -0.74295 -0.72943 -0.70756 -0.69321 -0.67993 -0.66837 -0.65301 -0.64256 -0.63421 -0.60191 -0.59635 -0.56732 -0.54927 -0.54180 -0.53824 -0.51098 -0.48347 -0.48067 -0.46585 -0.46368 -0.45393 -0.44575 -0.42538 -0.42302 -0.41495 -0.41052 -0.40981 -0.40520 -0.40011 -0.39926 -0.39157 -0.38704 -0.38258 -0.37760 -0.37026 -0.36665 -0.35579 -0.35149 -0.34393 -0.34059 -0.33569 -0.33078 -0.32713 -0.31494 -0.31255 -0.30720 -0.30521 -0.30103 -0.29109 -0.28742 -0.28514 -0.27355 -0.26503 -0.25272 -0.24948 -0.24877 -0.24221 -0.22288 -0.20765 -0.19853 -0.18258 -0.15696 -0.07125 -0.06784 -0.03899 0.01047 0.01776 0.02456 0.05548 0.06774 0.08265 0.08755 0.09688 0.10304 0.10611 0.10943 0.11099 0.11327 0.11702 0.12208 0.12341 0.12649 0.13373 0.13710 0.14065 0.14310 0.14973 0.15414 0.15676 0.15938 0.16103 0.16411 0.16885 0.17327 0.17775 0.18128 0.18484 0.18604 0.19077 0.19381 0.20021 0.20197 0.20560 0.21057 0.21425 0.21967 0.22374 0.23806 0.23870 0.23997 0.24749 0.25053 0.25302 0.25622 0.26068 0.26692 0.27429 0.27944 0.28269 0.29222 0.29698 0.29881 0.30606 0.31061 0.31136 0.31588 0.31646 0.32251 0.32513 0.33089 0.33355 0.34323 0.34645 0.35330 0.35554 0.35791 0.36977 0.37227 0.37935 0.38152 0.39204 0.39652 0.39961 0.40373 0.40643 0.41383 0.42382 0.42852 0.43119 0.43639 0.44043 0.44063 0.44541 0.45463 0.45989 0.46612 0.47586 0.48006 0.49240 0.50337 0.50532 0.50735 0.51462 0.52245 0.53202 0.54922 0.55598 0.56092 0.58015 0.58734 0.59687 0.59822 0.61687 0.62641 0.63922 0.65562 0.66091 0.67065 0.67945 0.71976 0.72282 0.74753 0.75801 0.76231 0.78914 0.79914 0.81071 0.81725 0.82715 0.84752 0.85528 0.86373 0.87498 0.88509 0.89239 0.90090 0.90509 0.91419 0.93731 0.94852 0.96598 0.97586 0.99049 1.00288 1.01223 1.01503 1.01826 1.02466 1.03548 1.04277 1.04442 1.05325 1.06051 1.06534 1.06988 1.08332 1.09235 1.10694 1.11203 1.12399 1.12648 1.13946 1.15367 1.16285 1.17623 1.18896 1.19369 1.20574 1.22055 1.23053 1.23973 1.25512 1.25798 1.28193 1.31398 1.31726 1.33835 1.40270 1.41435 1.47913 1.49929 1.58540 1.67687 1.71896 1.73567 1.78710 5.08631 5.12547 5.23674 7.41382 22.26216 22.46245 22.49614 22.50753 22.52010 22.53849 22.57638 22.58624 22.59556 22.60634 22.63186 22.64867 22.67060 22.67401 22.68942 22.69039 22.71115 22.74389 22.79002 31.47867 31.55279 41.54776 41.55229 41.57669 191.66752 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 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.385037 -0.278800 -0.284611 -0.281947 -0.080592 -0.519997 -0.084754 -0.081723 -0.426172 -0.476993 -0.414416 -0.464086 -0.391883 -0.404373 -0.316987 -0.375694 0.193794 0.461941 -0.356561 -0.503435 -0.397775 0.243778 0.213056 -0.534562 -0.517793 0.203159 0.197934 0.194810 0.213024 0.210890 0.206630 0.194819 0.204000 0.209540 0.205138 0.183549 0.209520 0.206097 0.170892 0.210109 0.208269 0.238771 0.262075 0.281693 0.268982 0.228339 0.233630 0.243494 0.232293 0.214549 0.263342 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 S O O O N N C C C C C C C C C C C C C C C C C C C 0.385037 -0.278800 -0.284611 -0.281947 -0.080592 -0.519997 0.118405 0.116211 -0.018338 -0.059473 -0.015597 -0.049408 0.001185 -0.027384 0.101391 0.125152 0.193794 0.461941 -0.356561 -0.221742 -0.128793 0.243778 0.213056 0.170901 0.192392 0.00000 -6.42835757e-01 -1.10140892e-01 2.81838486e-02 3.68687951e+02 -4.25680112e+00 2.40478920e+02 -1.42355500e+01 -2.50517432e+00 1.58467175e+02 -8.4503 -3.8350 -2.8377 -0.0014 -0.0010 -0.0007 6.9604 11.9618 19.8267 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 5.3966 11.8350 18.9529 29.1273 47.2785 50.8877 67.1627 82.8565 90.6973 118.0135 137.8199 154.6278 166.5842 182.9753 200.6161 206.9884 219.9506 243.6885 258.3984 269.5044 283.2496 299.5743 308.4657 322.8977 332.5331 350.5624 369.3079 377.4901 390.7345 414.9838 439.9334 454.9105 467.9299 498.2757 515.2380 548.7180 578.8202 589.2779 609.8741 664.9764 690.3066 714.5745 724.2143 741.8515 746.0701 748.9363 766.6610 778.4578 808.2083 813.2146 839.5947 864.4887 866.4154 885.0793 888.8705 904.1240 920.5066 959.0738 964.6842 970.6528 974.9886 986.1025 1003.0811 1029.5843 1050.8972 1062.9095 1085.6021 1088.4441 1110.3277 1113.5190 1113.5819 1121.6729 1137.3611 1142.3498 1143.9632 1159.9985 1164.2299 1168.9145 1179.6669 1205.1083 1212.1177 1227.8823 1232.9082 1234.4691 1242.6062 1266.5977 1270.6054 1284.8955 1302.9094 1305.8855 1312.5784 1316.7083 1318.7576 1323.5557 1327.9208 1343.4388 1351.0710 1355.5991 1365.5416 1376.2373 1385.1821 1388.6228 1400.5495 1428.0364 1440.8029 1448.9684 1453.1657 1453.2172 1460.9644 1465.6001 1467.9595 1468.3833 1469.0001 1474.9511 1477.4219 1480.5190 1481.3879 1489.2379 1573.4224 1594.6240 1612.3622 2823.6804 2834.4100 2891.6821 2959.3285 2965.7844 2967.5343 2968.7355 2981.3962 2982.3625 2986.0033 2997.3898 3005.6710 3013.4625 3013.7986 3023.3485 3024.7150 3028.1823 3041.8064 3056.2883 3058.9984 3082.9875 3094.0507 3128.7589 3135.1924 3161.4464 3167.4700 2.5075 5.0087 5.4176 2.9983 2.6592 2.6474 4.1332 2.8892 2.7485 5.3501 2.1602 3.7886 3.4300 3.5859 3.1462 1.8167 2.3860 2.1867 2.4833 3.0286 2.4560 5.0133 3.6235 2.6093 3.7961 5.2069 2.8478 2.5407 5.1841 2.9290 5.2422 4.7253 3.7405 12.5014 3.4376 6.9711 8.3221 8.8933 4.9698 4.6109 4.4726 5.9541 4.6233 3.0476 3.3084 2.1235 1.3902 2.8257 1.5798 2.3283 3.5745 2.5594 1.5310 2.3562 1.5259 4.5255 2.0646 2.3386 2.1745 5.9113 2.4693 5.6122 2.3298 3.9259 2.8207 2.4732 1.6637 2.1175 1.2378 1.8950 1.2626 1.7769 2.4079 1.6298 1.8779 1.5863 1.1034 2.3709 2.4560 1.2269 1.3184 1.4274 1.2409 1.2853 1.3741 1.4553 5.3068 1.4761 1.3772 1.4124 1.7163 1.6914 1.5529 1.4740 1.4872 1.3887 1.3578 1.4254 1.3768 1.3436 5.5346 1.3866 2.9880 1.3727 1.0960 1.4403 1.1099 1.1109 1.0790 1.0500 1.5905 1.0924 1.0871 1.0833 1.1870 1.2057 1.0995 1.0872 10.2727 10.8987 7.4005 1.0715 1.0709 1.0694 1.0698 1.0764 1.0324 1.0610 1.0745 1.0345 1.0628 1.0744 1.0857 1.1003 1.0593 1.0891 1.0876 1.0986 1.1024 1.1016 1.1044 1.1038 1.0973 1.1004 1.1052 1.0910 1.0926 0.0000 0.0004 0.0011 0.0015 0.0035 0.0040 0.0110 0.0117 0.0133 0.0439 0.0242 0.0534 0.0561 0.0707 0.0746 0.0459 0.0680 0.0765 0.0977 0.1296 0.1161 0.2651 0.2031 0.1603 0.2473 0.3770 0.2288 0.2133 0.4663 0.2972 0.5978 0.5761 0.4825 1.8287 0.5377 1.2367 1.6428 1.8195 1.0891 1.2013 1.2557 1.7913 1.4287 0.9882 1.0850 0.7018 0.4814 1.0089 0.6080 0.9072 1.4846 1.1269 0.6771 1.0875 0.7103 2.1796 1.0307 1.2674 1.1923 3.2814 1.3830 3.2153 1.3812 2.4520 1.8354 1.6463 1.1552 1.4780 0.8991 1.3844 0.9225 1.3172 1.8352 1.2531 1.4480 1.2576 0.8812 1.9086 2.0138 1.0498 1.1413 1.2680 1.1114 1.1540 1.2501 1.3755 5.0478 1.4359 1.3774 1.4191 1.7422 1.7277 1.5912 1.5214 1.5451 1.4767 1.4603 1.5433 1.5126 1.4993 6.2568 1.5753 3.4532 1.6493 1.3405 1.7817 1.3809 1.3823 1.3569 1.3288 2.0194 1.3877 1.3822 1.3885 1.5266 1.5571 1.4217 1.4207 14.9839 16.3283 11.3354 5.0335 5.0693 5.2684 5.5202 5.5786 5.3566 5.5094 5.6272 5.4212 5.5834 5.6875 5.7789 5.8871 5.6687 5.8653 5.8628 5.9355 6.0097 6.0625 6.0888 6.1815 6.1889 6.3465 6.4009 6.4246 6.4585 0.0015 0.2554 0.6034 0.2894 2.2762 2.4074 6.9990 0.8199 0.6118 2.3598 0.5102 6.1104 6.0798 2.7344 1.6979 0.1479 0.3832 4.3737 1.9596 4.0096 5.9333 0.5890 3.1265 7.1801 8.3090 1.8784 7.8785 2.4867 4.3942 1.0201 1.6037 8.9205 6.1908 0.3086 0.1986 16.0105 9.0283 9.8322 0.2061 5.3720 1.3750 9.1429 20.6496 2.2000 4.0048 12.0397 1.1410 1.6359 10.8096 14.8296 10.6306 0.5652 16.0945 0.0535 28.5643 6.1489 0.5202 5.2128 2.5549 105.3321 8.9255 27.0876 1.2107 4.8463 8.2685 11.5088 4.2883 15.8014 14.4030 11.0888 0.1749 2.4109 71.3330 33.1410 63.3430 37.7246 3.0492 45.3826 41.7576 8.8524 6.4290 21.9212 3.5285 6.1283 6.6667 4.2497 297.7701 24.8616 1.2265 11.7155 2.9009 37.6481 27.7964 5.0624 1.3970 1.4818 10.2166 0.7060 1.0566 4.0756 76.2880 0.6469 56.2629 25.8728 28.9543 26.0959 28.5473 25.8666 2.6033 14.6711 209.4459 7.8315 12.6799 7.9044 43.6245 4.2973 20.1859 6.6185 19.9506 191.9143 77.9495 69.1958 121.4018 86.9963 0.0788 4.3415 51.7149 0.8661 127.8482 97.6199 100.5209 112.5560 53.5961 4.2658 28.8180 19.3186 38.3660 4.8971 70.0175 97.4825 38.6812 6.6759 37.3690 23.7777 14.2378 3.5598 2.8536 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 -0.01 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