Gaussian 09 GINC-KIMIK2025 CBGUSER 000169713 EM64L-G09RevD.01 5-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 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7525.inp" -scrdir="/scratch/" chk=000169713.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 000169713 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 15 5 9 30 14 16 34 15 20 21 6 7 24 11 13 10 25 26 9 13 15 27 28 29 12 16 12 17 14 31 18 32 19 33 19 35 36 22 37 38 23 39 40 41 42 43 44 45 46 1.2339 1.4748 1.4608 1.0202 1.3783 1.3785 1.0104 1.3954 1.4573 1.4607 1.5475 1.5644 1.1003 1.4798 1.3452 1.4869 1.0968 1.0983 1.5319 1.5026 1.4983 1.092 1.0944 1.0986 1.4128 1.3746 1.4019 1.4 1.3852 1.0872 1.3957 1.0809 1.4023 1.0868 1.404 1.0841 1.0879 1.5147 1.0953 1.0959 1.5147 1.0967 1.0901 1.0951 1.0948 1.0943 1.0939 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 14 14 16 15 15 20 2 2 2 6 6 7 5 5 11 5 5 5 10 10 25 9 9 9 13 13 15 2 2 2 8 8 28 7 7 12 6 6 12 10 10 11 6 6 8 3 3 12 1 1 4 3 3 10 11 11 19 14 14 19 17 17 18 4 4 4 22 22 37 4 4 4 23 23 39 20 20 20 41 41 42 21 21 21 44 44 45 2 2 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 30 30 16 34 34 20 21 21 6 7 24 7 24 24 11 13 13 10 25 26 25 26 26 13 15 27 15 27 27 8 28 29 28 29 29 12 16 16 12 17 17 11 14 14 8 31 31 12 18 18 4 8 8 10 32 32 19 33 33 19 35 35 18 36 36 22 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 111.1819 109.6603 109.3974 110.3171 124.9275 124.7536 122.3367 122.3289 115.3343 113.4127 106.965 107.8619 114.7448 106.4181 107.0811 117.2391 120.6777 122.0783 110.3842 109.9208 110.4566 110.4495 108.0556 107.5154 113.1274 109.6593 110.0352 106.9034 104.5819 112.4661 110.4857 108.5785 109.7306 111.0961 111.3934 105.4037 119.6648 133.1888 107.1345 113.8766 128.8841 117.2329 129.3617 108.7272 121.9101 121.8097 120.805 117.3758 106.1584 132.2875 121.554 124.1562 119.1901 116.6537 107.6597 120.3845 131.9539 120.5687 120.8555 118.5718 116.8174 121.879 121.3036 121.9161 119.1022 118.9812 111.4884 109.7602 108.4252 110.9916 108.7088 107.3357 111.4918 108.603 111.8806 109.4859 109.8014 105.3698 111.1197 111.3043 110.3859 107.6281 108.1587 108.1154 112.2951 110.9994 110.265 107.2067 108.119 107.7801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 30 30 30 5 5 5 30 30 30 16 16 34 34 14 14 34 34 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 2 2 7 7 24 24 2 2 2 6 6 6 24 24 24 5 5 13 13 5 5 11 11 5 5 25 25 26 26 13 13 13 15 15 15 27 27 27 9 9 15 15 27 27 9 9 13 13 27 27 7 7 16 16 7 7 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 12 12 11 11 33 33 14 14 35 35 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 7 24 6 7 24 8 28 29 8 28 29 12 18 12 18 10 32 10 32 1 8 1 8 22 37 38 22 37 38 23 39 40 23 39 40 11 13 11 13 11 13 10 25 26 10 25 26 10 25 26 12 17 12 17 8 31 8 31 12 16 12 16 12 16 2 28 29 2 28 29 2 28 29 6 31 6 31 6 31 1 4 1 4 1 4 11 14 11 14 3 32 3 32 10 14 10 14 19 33 19 33 3 18 3 18 19 35 19 35 18 36 18 36 17 36 17 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 46.7246 174.2402 -70.8652 -74.3851 53.1305 168.025 -63.2396 174.6921 59.968 58.0241 -64.0442 -178.7683 -0.4729 179.4949 -179.9945 -0.0267 0.1953 -179.3748 179.7179 0.1477 0.0084 179.9963 -179.99 -0.0021 89.9963 -146.6023 -29.6403 -90.0052 33.3962 150.3582 90.0029 -149.2801 -33.3962 -89.9956 30.7214 146.6053 165.5426 -13.6665 42.1973 -137.0118 -76.0303 104.7605 -168.7666 69.153 -49.3268 -42.0375 -164.1179 77.4024 75.8155 -46.2648 -164.7446 -19.3615 159.6894 159.8358 -21.1134 -2.7346 176.1137 178.0953 -3.0564 22.9941 -158.441 144.7625 -36.6726 -97.8893 80.6757 45.7745 166.3501 -76.4623 165.0048 -74.4195 42.768 -70.7866 49.7891 166.9767 -13.2252 167.8888 -134.0315 47.0824 106.5135 -72.3726 -89.7962 90.2153 33.1935 -146.795 147.4239 -32.5646 -1.2082 178.4492 179.8867 -0.4559 -178.5352 0.9662 0.1599 179.6613 -1.4834 178.8988 179.3475 -0.2702 -178.9496 0.3115 0.0743 179.3354 0.5646 -179.4074 -179.7474 0.2806 179.9551 0.0066 -0.0812 179.9703 0.1168 179.8369 -179.1609 0.5592 -0.1139 -179.8343 179.8349 0.1145 -58.7963 61.1433 -178.7934 178.5052 -61.5552 58.5081 60.6722 -179.3882 -59.3249 -57.923 62.0675 -178.566 -178.1217 -58.1313 61.2353 66.6503 -173.3592 -53.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14514 LenP2D= 45707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00282 0.00571 0.00587 0.00672 0.00816 0.00909 0.01013 0.01123 0.01155 0.01418 0.01529 0.01684 0.01727 0.01895 0.01965 0.02048 0.02063 0.02076 0.02087 0.02098 0.02112 0.02149 0.02229 0.02585 0.02745 0.03273 0.03766 0.03919 0.04123 0.04333 0.04341 0.04787 0.05235 0.05313 0.05502 0.05571 0.05648 0.05680 0.05708 0.05814 0.05852 0.05997 0.06420 0.06603 0.08717 0.08998 0.09455 0.09591 0.09619 0.09706 0.11051 0.12804 0.12995 0.13852 0.15741 0.15941 0.15992 0.15999 0.15999 0.15999 0.16001 0.16004 0.16007 0.16024 0.16062 0.16130 0.17030 0.18192 0.19792 0.21249 0.21953 0.22096 0.22138 0.22177 0.23458 0.24306 0.24713 0.24811 0.25023 0.25101 0.25509 0.25820 0.26323 0.28255 0.29407 0.30913 0.31001 0.32207 0.32818 0.33518 0.33770 0.33821 0.33883 0.34054 0.34056 0.34141 0.34224 0.34230 0.34251 0.34292 0.34295 0.34313 0.34369 0.34412 0.34481 0.34720 0.34922 0.35041 0.35127 0.35153 0.35362 0.35515 0.35898 0.35951 0.36453 0.37097 0.40732 0.41495 0.42078 0.44181 0.44235 0.44827 0.45191 0.45964 0.46290 0.46722 0.48964 0.49761 0.50717 0.54954 0.86680 RFO step: Lambda=-1.45790019D-08. 1 2 0.00068804 0.00000028 0.00000020 0.00000003 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 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 D132 D133 D134 D135 D136 2.40959 2.80201 2.78600 1.94927 2.65075 2.67511 1.92205 2.63417 2.80648 2.79725 2.93230 2.95186 2.10050 2.80529 2.57893 2.84981 2.08821 2.10242 2.96973 2.87432 2.91010 2.09906 2.09022 2.09015 2.71768 2.63208 2.67798 2.67429 2.69516 2.07317 2.67162 2.05726 2.69552 2.07011 2.67714 2.07003 2.07155 2.91639 2.09108 2.08432 2.92129 2.09181 2.08420 2.08443 2.08991 2.08955 2.08746 2.08764 2.08971 1.97675 1.92920 1.94460 1.91008 2.19372 2.17934 2.05610 2.18628 2.04061 1.97734 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-0.00010 -0.00011 -0.00011 2.40957 2.80209 2.78608 1.94930 2.65071 2.67510 1.92204 2.63407 2.80657 2.79723 2.93232 2.95187 2.10046 2.80531 2.57894 2.84983 2.08819 2.10242 2.96971 2.87426 2.91010 2.09906 2.09022 2.09012 2.71770 2.63207 2.67795 2.67431 2.69513 2.07316 2.67160 2.05727 2.69549 2.07011 2.67717 2.07002 2.07154 2.91636 2.09103 2.08434 2.92127 2.09180 2.08420 2.08441 2.08991 2.08954 2.08745 2.08764 2.08970 1.97664 1.92904 1.94443 1.91010 2.19372 2.17932 2.05608 2.18632 2.04060 1.97733 1.89672 1.87676 1.99273 1.85147 1.86128 2.01487 2.11090 2.15595 1.91803 1.89147 1.89074 1.97392 1.92043 1.86684 1.90512 1.92780 1.88683 1.92583 1.90137 1.91623 1.96108 1.90410 1.89062 1.93981 1.88822 1.87746 2.07058 2.35589 1.85628 2.01658 2.23426 2.03196 2.22837 1.90680 2.14791 2.16988 2.08697 2.02613 1.84940 2.33259 2.10113 2.11023 2.10679 2.06555 1.90213 2.10380 2.27725 2.10476 2.10061 2.07737 2.03692 2.13980 2.10645 2.14363 2.06998 2.06948 1.96216 1.88614 1.87808 1.93198 1.91080 1.89265 1.97623 1.87766 1.91823 1.91307 1.92234 1.85164 1.91793 1.94714 1.92674 1.89549 1.88980 1.88538 1.93666 1.93681 1.92986 1.88184 1.89066 1.88620 0.72811 2.96275 -1.31199 -1.46766 0.76697 2.77542 -1.06948 3.05434 1.01544 1.11805 -1.04132 -3.08021 -0.00377 3.12530 3.12822 -0.02590 -0.00262 3.14062 -3.13470 0.00854 -0.01050 -3.11471 -3.13077 0.04820 1.56800 -2.57782 -0.53733 -1.59311 0.54425 2.58474 1.61203 -2.55450 -0.54589 -1.50841 0.60824 2.61686 2.99615 -0.20168 0.81231 -2.38552 -1.23214 1.85321 -3.05957 1.05868 -0.96092 -0.83367 -2.99861 1.26498 1.20513 -0.95981 -2.97941 -0.35499 2.75529 2.84446 -0.32844 0.00980 -3.10866 3.09047 -0.02799 0.45592 -2.72251 2.57212 -0.60631 -1.62463 1.48013 0.81674 2.95608 -1.26958 2.93712 -1.20673 0.85080 -1.24914 0.89020 2.94773 -0.30619 2.81300 -2.42777 0.69142 1.75056 -1.41343 -1.59160 1.51270 0.51648 -2.66242 2.61241 -0.56648 -0.02245 3.10418 -3.13690 -0.01027 -3.10008 0.03965 0.00782 -3.13564 -0.04211 3.11634 3.12703 0.00229 -3.11958 -0.01036 -0.00953 3.09968 0.00864 -3.12244 3.13610 0.00502 -3.13240 0.01517 -0.00477 -3.14038 0.01010 3.13680 -3.09954 0.02716 -0.00258 -3.12928 3.13316 0.00645 -1.08561 1.01777 3.11432 3.08631 -1.09350 1.00306 1.00078 3.10416 -1.08247 -1.09130 1.00059 3.09349 3.09531 -1.09598 0.99691 1.06436 -3.12693 -1.03403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003857 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.888050e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 15 5 9 30 14 16 34 15 20 21 6 7 24 11 13 10 25 26 9 13 15 27 28 29 12 16 12 17 14 31 18 32 19 33 19 35 36 22 37 38 23 39 40 41 42 43 44 45 46 1.2751 1.4828 1.4743 1.0315 1.4027 1.4156 1.0171 1.3939 1.4851 1.4802 1.5517 1.5621 1.1115 1.4845 1.3647 1.5081 1.105 1.1126 1.5715 1.521 1.54 1.1108 1.1061 1.1061 1.4381 1.3928 1.4171 1.4152 1.4262 1.0971 1.4138 1.0887 1.4264 1.0955 1.4167 1.0954 1.0962 1.5433 1.1066 1.103 1.5459 1.1069 1.1029 1.103 1.1059 1.1057 1.1046 1.1047 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 14 14 16 15 15 20 2 2 2 6 6 7 5 5 11 5 5 5 10 10 25 9 9 9 13 13 15 2 2 2 8 8 28 7 7 12 6 6 12 10 10 11 6 6 8 3 3 12 1 1 4 3 3 10 11 11 19 14 14 19 17 17 18 4 4 4 22 22 37 4 4 4 23 23 39 20 20 20 41 41 42 21 21 21 44 44 45 2 2 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 30 30 16 34 34 20 21 21 6 7 24 7 24 24 11 13 13 10 25 26 25 26 26 13 15 27 15 27 27 8 28 29 28 29 29 12 16 16 12 17 17 11 14 14 8 31 31 12 18 18 4 8 8 10 32 32 19 33 33 19 35 35 18 36 36 22 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 113.2594 110.5351 111.4171 109.4396 125.6908 124.867 117.8061 125.2648 116.9182 113.2932 108.6776 107.5332 114.1784 106.0744 106.6395 115.4407 120.9451 123.5292 109.8907 108.3696 108.3337 113.0981 110.0386 106.9607 109.1502 110.4654 108.1061 110.3399 108.9442 109.7871 112.3607 109.0962 108.3254 111.1469 108.1836 107.5707 118.6404 134.9775 106.3572 115.5388 128.0158 116.4232 127.6756 109.2522 123.0665 124.3261 119.5776 116.0839 105.9628 133.6487 120.3849 120.9063 120.7121 118.3464 108.985 120.5405 130.4745 120.5933 120.3569 119.0243 116.7072 122.6011 120.6908 122.8219 118.5989 118.5739 112.4279 108.0745 107.6019 110.6908 109.4786 108.4399 113.231 107.5792 109.9054 109.6092 110.1452 106.0918 109.8914 111.5661 110.3912 108.6022 108.2772 108.0235 110.9628 110.9692 110.5718 107.8228 108.3273 108.0727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 30 30 30 5 5 5 30 30 30 16 16 34 34 14 14 34 34 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 2 2 7 7 24 24 2 2 2 6 6 6 24 24 24 5 5 13 13 5 5 11 11 5 5 25 25 26 26 13 13 13 15 15 15 27 27 27 9 9 15 15 27 27 9 9 13 13 27 27 7 7 16 16 7 7 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 12 12 11 11 33 33 14 14 35 35 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 6 7 24 8 28 29 8 28 29 12 18 12 18 10 32 10 32 1 8 1 8 22 37 38 22 37 38 23 39 40 23 39 40 11 13 11 13 11 13 10 25 26 10 25 26 10 25 26 12 17 12 17 8 31 8 31 12 16 12 16 12 16 2 28 29 2 28 29 2 28 29 6 31 6 31 6 31 1 4 1 4 1 4 11 14 11 14 3 32 3 32 10 14 10 14 19 33 19 33 3 18 3 18 19 35 19 35 18 36 18 36 17 36 17 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 41.7058 169.7488 -75.1767 -84.1278 43.9152 158.9897 -61.2743 174.9994 58.1789 64.0868 -59.6395 -176.4599 -0.2115 179.0728 179.2309 -1.4848 -0.1532 179.9535 -179.6012 0.5055 -0.6055 -178.463 -179.3638 2.7787 89.9263 -147.6092 -30.6979 -91.2107 31.2538 148.1651 92.344 -146.3843 -31.3 -86.4242 34.8475 149.9318 171.6875 -11.5491 46.5542 -136.6824 -70.5768 106.1866 -175.3033 60.6588 -55.0534 -47.7622 -171.8001 72.4877 69.0428 -54.9951 -170.7073 -20.3522 157.8549 162.9779 -18.815 0.5743 -178.0905 177.0678 -1.597 26.108 -155.9912 147.3503 -34.7489 -93.103 84.7978 46.8058 169.3818 -72.73 168.2949 -69.1291 48.759 -71.5608 51.0151 168.9033 -17.5638 161.1433 -139.129 39.5781 100.277 -81.016 -91.2094 86.6525 29.5728 -152.5653 149.6607 -32.4775 -1.2758 177.8665 -179.7284 -0.5861 -177.6314 2.2478 0.4487 -179.6721 -2.4093 178.5569 179.168 0.1342 -178.7396 -0.5961 -0.5461 177.5974 0.4914 -178.9083 179.6813 0.2816 -179.4699 0.8642 -0.2676 -179.9334 0.5785 179.7263 -177.5894 1.5584 -0.1505 -179.2985 179.5222 0.3742 -62.1968 58.3193 178.4424 176.828 -62.6559 57.4672 57.3406 177.8568 -62.0201 -62.523 57.3344 177.248 177.3558 -62.7868 57.1268 60.9893 -179.1532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354126 0.000000 8.038506 5.949135 0.000000 2.324410 4.606481 9.419671 0.000000 4.410944 1.474756 4.609143 5.300392 0.000000 3.646227 2.526526 4.596002 4.825380 1.547503 0.000000 5.935909 2.443054 3.694025 6.706540 1.564371 2.620814 0.000000 2.360203 2.459054 7.034162 2.463217 2.927963 2.489657 4.281306 0.000000 3.173481 1.460754 6.997549 3.258426 2.421880 2.840977 3.767821 1.531933 0.000000 6.475110 3.755274 2.222462 7.581860 2.505677 2.908799 1.486872 5.136282 4.904805 0.000000 4.598482 3.861575 3.552271 6.064277 2.584753 1.479821 3.045032 3.866272 4.307440 2.544334 0.000000 5.863006 4.190753 2.209322 7.231877 2.793109 2.415493 2.507230 4.885991 5.017129 1.412817 1.401895 0.000000 2.659216 2.842316 5.847237 3.630663 2.515682 1.345229 3.755819 1.502611 2.532376 4.208055 2.472638 3.648661 0.000000 6.980035 5.562807 1.378284 8.482524 4.153481 3.723605 3.674893 6.198091 6.390269 2.274096 2.436606 1.385205 4.871867 0.000000 1.233909 3.752503 8.141323 1.395353 4.155165 3.556429 5.626629 1.498254 2.477082 6.376395 4.755553 5.945543 2.410762 7.176240 0.000000 7.792563 5.032540 1.378461 8.955315 3.837260 4.241892 2.626400 6.509287 6.242640 1.374603 3.615964 2.242746 5.541449 2.262560 7.741332 0.000000 4.767295 5.113122 4.125139 6.452983 3.911427 2.598243 4.434994 4.589931 5.310323 3.754623 1.399984 2.391966 3.100498 2.775606 5.156980 4.586364 0.000000 7.121609 6.517526 2.536962 8.790661 5.112907 4.326693 4.911564 6.701239 7.129603 3.603864 2.856591 2.426944 5.251048 1.395666 7.476209 3.636466 2.453472 0.000000 6.102096 6.293602 3.729048 7.842719 4.978934 3.849702 5.184518 5.978112 6.632773 4.149528 2.433754 2.754941 4.484859 2.384820 6.550763 4.584827 1.402277 1.404050 0.000000 2.875330 5.964209 10.626178 1.457303 6.593814 6.048456 8.056916 3.835607 4.556132 8.871188 7.183463 8.423333 4.841524 9.617041 2.499220 10.238454 7.389320 9.797483 8.740425 0.000000 3.649583 4.611882 9.801425 1.460709 5.589442 5.320330 6.808133 2.850546 3.451535 7.842515 6.649248 7.682888 4.194526 8.984304 2.502131 9.200584 7.206990 9.428795 8.593717 2.465590 0.000000 3.530010 6.322418 11.286140 2.456643 7.048812 6.761763 8.545317 4.594122 4.863728 9.454700 7.964683 9.125482 5.715599 10.352386 3.314435 10.811080 8.273971 10.616513 9.625401 1.514667 3.268705 0.000000 4.408115 5.344125 9.990530 2.459486 6.188346 5.687485 7.249995 3.465913 4.424562 8.162348 6.859787 7.910123 4.489569 9.131759 3.317289 9.480196 7.289677 9.483281 8.611829 3.268996 1.514672 4.419027 0.000000 4.433492 2.093103 4.752307 5.615566 1.100329 2.137297 2.160826 3.457805 2.737293 2.848973 2.933433 3.090251 3.090482 4.325155 4.410795 4.037459 4.135705 5.241677 5.129040 6.779822 6.085890 7.049885 6.862672 0.000000 6.568173 2.761692 4.126759 7.288039 2.195293 3.537305 1.096758 4.960858 4.137863 2.133816 3.999630 3.350417 4.638764 4.368891 6.258518 2.882572 5.374504 5.672778 6.061243 8.617143 7.347461 8.941917 7.929046 2.404835 0.000000 6.300217 2.610369 4.140539 6.750243 2.203286 3.023625 1.098291 4.351199 3.974317 2.104592 3.521320 3.054943 3.935122 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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 1.13244 0.85925 0.96903 0.84095 1.28714 1.06969 1.05178 0.42094 0.29217 0.30324 1.15938 0.83086 0.84032 0.75739 0.90388 1.11121 1.03361 0.04993 0.36186 0.17827 1.15908 0.83116 0.82873 0.69840 1.00177 0.98375 1.16202 0.15062 0.10014 0.46189 1.15917 0.83106 0.81957 0.68823 0.96519 1.03437 1.09168 0.04121 0.19169 0.28638 1.17433 0.81398 0.72541 0.63589 0.82182 0.84304 0.93484 0.05015 0.06349 0.24376 1.17435 0.81375 0.74990 0.39525 0.92693 0.88198 0.79156 -0.09916 -0.06062 0.09191 1.17421 0.81413 0.72265 0.64839 0.86592 0.90502 0.92450 0.14655 0.18070 0.21043 1.17416 0.81389 0.72396 0.60283 0.89297 0.89351 0.90983 0.12698 0.02297 0.09784 1.17426 0.81410 0.72929 0.65836 0.85404 0.87578 0.92878 0.13193 0.18268 0.20017 1.17420 0.81386 0.74710 0.32073 0.91372 0.90955 0.83493 -0.15607 -0.15048 0.21946 1.17429 0.81371 0.75270 0.43887 0.91853 0.93185 0.78092 -0.10943 -0.16160 0.21418 1.17416 0.81360 0.74672 0.47174 0.93974 0.92953 0.82308 0.03268 0.01381 0.23148 1.17434 0.81388 0.74340 0.57210 0.90900 0.90187 0.80369 0.06996 0.16283 0.26290 1.17423 0.81385 0.76154 0.25389 0.88495 0.91970 0.83821 0.00334 -0.08666 0.19696 1.17447 0.81398 0.78619 0.23211 0.86926 0.83891 0.80780 0.05875 0.10715 0.12867 1.17427 0.81414 0.74745 0.52522 0.92192 0.86267 0.84782 0.13012 0.17366 0.25928 1.17430 0.81401 0.74672 0.54886 0.93481 0.92386 0.78687 0.15338 0.10231 0.25363 1.17429 0.81414 0.74496 0.52433 0.93819 0.91024 0.80113 0.16781 0.05601 0.25964 1.17437 0.81412 0.75299 0.51078 0.91320 0.93825 0.77019 -0.05441 0.13398 0.25666 1.17425 0.81428 0.73570 0.60671 0.84419 0.90967 0.91027 0.10199 0.17069 0.10222 1.17425 0.81423 0.73598 0.62060 0.95388 0.86237 0.84804 0.20330 0.13822 0.05578 1.17421 0.81435 0.72856 0.66313 0.92421 0.91546 0.89001 0.21462 0.19517 0.14977 1.17421 0.81434 0.72845 0.66159 0.93165 0.92382 0.87522 0.23088 0.20806 0.11325 0.51863 0.22456 0.51497 0.24378 0.51615 0.27000 0.52191 0.24154 0.52293 0.24806 0.51554 0.23195 0.51363 0.24661 0.51987 0.22946 0.51875 0.21422 0.52013 0.23722 0.49932 0.19985 0.52041 0.24883 0.52015 0.25789 0.52088 0.26928 0.51394 0.22933 0.51969 0.25062 0.52425 0.23631 0.51224 0.23438 0.51565 0.27941 0.51383 0.26780 0.51470 0.25621 0.51421 0.26443 0.51388 0.26705 -0.5504 2.2314 -2.9523 3.7414 -89.8478 -136.5455 -140.5462 -1.1851 7.5930 0.4236 32.4654 -14.2323 -18.2331 -1.1851 7.5930 0.4236 138.9144 -30.5956 7.9730 43.2422 17.1953 -17.3233 3.1149 8.3961 -16.1301 1.3240 -8105.5632 -1781.4677 -747.9397 110.4295 43.4090 -4.3863 -15.8522 -3.3871 -0.4801 -1874.4773 -1896.6348 -446.4110 0.2522 13.6478 0.8495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541199 0.000000 8.371534 6.050154 0.000000 2.322681 4.691321 9.659356 0.000000 4.690486 1.482760 4.668421 5.447148 0.000000 3.896471 2.534959 4.684224 4.976013 1.551706 0.000000 6.197750 2.474281 3.782289 6.819459 1.562057 2.614064 0.000000 2.450116 2.531011 7.196640 2.520515 3.021281 2.552838 4.347947 0.000000 3.308900 1.474287 7.104838 3.321347 2.469532 2.856236 3.814342 1.571513 0.000000 6.773486 3.802238 2.286221 7.754358 2.513400 2.943441 1.508056 5.245698 4.966653 0.000000 4.841113 3.869065 3.621548 6.233902 2.567214 1.484497 3.033940 3.933215 4.317348 2.562753 0.000000 6.143770 4.240839 2.258778 7.424306 2.804912 2.454771 2.534068 4.995400 5.071898 1.438133 1.417126 0.000000 2.813166 2.857563 5.968294 3.755049 2.539303 1.364709 3.768102 1.521023 2.520203 4.272211 2.510822 3.718780 0.000000 7.283261 5.651677 1.402717 8.717479 4.203317 3.802949 3.748298 6.344770 6.479555 2.335577 2.499570 1.426217 4.982358 0.000000 1.275098 3.863443 8.386450 1.393945 4.332512 3.715078 5.773681 1.539959 2.556060 6.569962 4.917309 6.140267 2.512629 7.404917 0.000000 8.106042 5.099567 1.415607 9.146361 3.862252 4.292596 2.680218 6.637497 6.322193 1.392835 3.648757 2.266375 5.623919 2.300716 7.951974 0.000000 4.952881 5.122487 4.193809 6.623624 3.903463 2.606558 4.440732 4.639973 5.307776 3.787763 1.415173 2.407453 3.131685 2.825958 5.294075 4.630719 0.000000 7.374160 6.591018 2.589197 9.011608 5.153338 4.391863 4.980205 6.821275 7.193552 3.671866 2.914689 2.464254 5.343234 1.413758 7.674599 3.698635 2.496450 0.000000 6.300123 6.329442 3.783257 8.036711 4.990410 3.883595 5.216220 6.056085 6.655778 4.194506 2.468211 2.772080 4.543569 2.409561 6.708701 4.632874 1.426409 1.416682 0.000000 2.750473 6.044163 10.839442 1.485124 6.728463 6.177901 8.168751 3.881052 4.612075 9.029418 7.324594 8.588750 4.938746 9.818519 2.465781 10.413232 7.520983 9.976368 8.890973 0.000000 3.705726 4.755400 10.095578 1.480243 5.774738 5.518158 6.953610 2.984001 3.578456 8.057735 6.872473 7.930229 4.385829 9.280275 2.552804 9.436460 7.440950 9.718142 8.856177 2.527286 0.000000 3.411772 6.395633 11.451965 2.517182 7.170794 6.866784 8.658186 4.654402 4.924116 9.586920 8.059700 9.248393 5.787819 10.499007 3.312384 10.954130 8.341526 10.727524 9.703099 1.543289 3.374388 0.000000 4.532740 5.608537 10.452533 2.527060 6.496028 6.027834 7.512970 3.704927 4.647036 8.523905 7.249432 8.321325 4.833512 9.602976 3.438814 9.867986 7.704652 9.958943 9.062857 3.341762 1.545879 4.525274 0.000000 4.779770 2.104073 4.717322 5.822952 1.111537 2.144397 2.160996 3.592300 2.825327 2.791655 2.867314 3.021880 3.125326 4.279403 4.651599 3.984438 4.072069 5.190101 5.064533 6.968113 6.321800 7.217848 7.209428 0.000000 6.828642 2.705212 4.271266 7.345115 2.179238 3.538898 1.105033 4.986708 4.131243 2.191541 4.023911 3.421723 4.634167 4.495913 6.376072 2.986642 5.420273 5.800541 6.144797 8.684278 7.405677 9.014857 8.091124 2.432952 0.000000 6.461280 2.661956 4.269537 6.780286 2.184283 2.951190 1.112552 4.344858 3.994897 2.159122 3.467835 3.078548 3.875186 4.248177 5.862315 3.183554 4.827467 5.435243 5.631731 8.202774 6.716380 8.820481 7.091517 3.073054 1.782174 0.000000 3.295834 2.863815 7.569277 2.660691 3.538963 3.134534 4.598126 1.110773 2.188253 5.581933 4.468955 5.438782 2.155067 6.784298 2.182526 6.947777 5.207857 7.305524 6.587551 4.119371 2.594956 5.058128 2.978251 4.322185 5.250209 4.319685 0.000000 3.829504 2.112808 8.073704 3.189680 3.413163 3.924136 4.584654 2.224249 1.106097 5.870527 5.397654 6.103549 3.484401 7.521527 2.894871 7.195018 6.391452 8.277121 7.748386 4.449918 3.104962 4.609378 4.325306 3.758448 4.739366 4.640086 2.484186 0.000000 3.039052 2.102922 7.168825 3.587118 2.691890 3.065433 4.166832 2.185833 1.106058 5.156778 4.382548 5.160804 2.847384 6.502452 2.685974 6.470290 5.266157 7.145430 6.577551 4.634079 4.172549 4.703342 5.379662 2.600273 4.405651 4.603478 3.084207 1.784788 0.000000 5.101069 1.031509 6.237561 4.905026 2.082213 2.953877 2.561578 2.794857 2.085221 3.972695 4.236585 4.524619 3.183855 5.917858 4.243671 5.220177 5.509714 6.902245 6.689964 6.344699 4.690048 6.832045 5.332495 2.952625 2.832496 2.302405 2.714442 2.428281 2.978515 0.000000 2.740875 3.952423 6.318053 3.901790 3.540049 2.131672 4.657651 2.232592 3.505464 4.921392 2.741061 4.099349 1.097073 5.173283 2.703228 6.193978 2.847198 5.251176 4.230432 4.893993 4.678514 5.917541 4.899583 4.055332 5.598819 4.719731 2.709216 4.396817 3.745554 4.216763 0.000000 8.995951 5.610482 2.180675 9.911702 4.537914 5.196886 3.174626 7.406111 6.940566 2.256918 4.695120 3.338870 6.518184 3.322906 8.771382 1.088658 5.717235 4.684234 5.696314 11.215767 10.102276 11.700340 10.555789 4.636385 3.144943 3.581374 7.659960 7.719858 7.117243 5.657460 7.160927 0.000000 4.242275 5.364592 5.287812 6.017765 4.347417 2.891800 5.154160 4.357811 5.249095 4.722564 2.183961 3.414407 2.929383 3.920176 4.722963 5.670676 1.095454 3.470378 2.179660 6.772351 6.958202 7.650895 7.188796 4.518211 6.132423 5.486714 4.963396 6.292570 5.168662 5.779688 2.327911 6.750809 0.000000 9.329234 7.043704 1.017104 10.663400 5.670935 5.687803 4.731905 8.208195 8.114431 3.260771 4.565265 3.245309 6.958627 2.160285 9.381546 2.164407 4.977525 2.978543 4.332589 11.828368 11.107817 12.439116 11.441539 5.672219 5.126257 5.185147 8.574394 9.078775 8.156103 7.217792 7.259709 2.552352 6.068337 0.000000 8.379915 7.657259 2.973622 10.068373 6.208089 5.487162 5.934878 7.908899 8.282885 4.541666 4.009793 3.473259 6.422759 2.206226 8.730034 4.291142 3.484124 1.095414 2.188850 10.997235 10.792867 11.751299 10.999253 6.200398 6.694493 6.379364 8.383866 9.366978 8.210981 7.957271 6.276835 5.154219 4.362956 2.990569 0.000000 6.664777 7.271691 4.721467 8.499929 5.981164 4.774465 6.295151 6.733432 7.461096 5.289947 3.448402 3.868110 5.236622 3.404551 7.201396 5.677178 2.175612 2.166618 1.096215 9.219212 9.407305 10.068072 9.548456 6.025124 7.228908 6.687334 7.272901 8.546129 7.337967 7.645997 4.734042 6.723683 2.482773 5.139055 2.500190 0.000000 3.733687 6.787619 11.640695 2.109449 7.545694 6.970874 8.918406 4.589978 5.402909 9.813833 8.120274 9.387477 5.679836 10.619368 3.310772 11.201965 8.298529 10.765146 9.661499 1.106553 2.591835 2.193847 3.005911 7.884483 9.452494 8.840117 4.589712 5.131841 5.570259 6.954440 5.570143 11.994067 7.528963 12.632039 11.781693 9.962071 0.000000 2.361667 6.370791 10.635652 2.100677 6.826871 6.071602 8.296088 4.063695 4.977038 8.991847 7.050028 8.385817 4.817240 9.521630 2.547906 10.350229 7.047426 9.531092 8.357798 1.102974 3.376273 2.175664 3.972567 7.014429 8.898370 8.392224 4.439019 5.043428 4.885527 6.742307 4.565874 11.222064 6.197051 11.597165 10.508441 8.575236 1.792518 0.000000 4.379494 5.489193 11.062226 2.099090 6.616635 6.486691 7.807831 3.942989 4.272314 8.977237 7.870553 8.908965 5.393528 10.276071 3.357133 10.352940 8.452252 10.736554 9.874410 2.599656 1.106937 3.057471 2.182570 7.077923 8.157628 7.600954 3.642105 3.593281 4.748288 5.457126 5.711244 10.978239 7.951611 12.078079 11.815610 10.418549 2.465612 3.641117 0.000000 3.973344 3.875771 9.456799 2.125843 5.037838 5.021991 6.119312 2.606309 2.855953 7.328215 6.449280 7.367997 4.077345 8.759108 2.726227 8.686722 7.205791 9.340116 8.613513 3.405448 1.102909 4.031443 2.186443 5.631959 6.488101 5.853709 2.126740 2.245196 3.622443 3.728861 4.604432 9.279378 6.877760 10.470157 10.428678 9.274434 3.645463 4.207721 1.765929 0.000000 2.973565 5.951996 10.818649 2.794323 6.613083 6.366695 8.138981 4.412963 4.503952 9.007156 7.509852 8.660519 5.419238 9.881002 3.127998 10.343609 7.800251 10.115690 9.130217 2.181009 3.860320 1.103034 5.139041 6.515216 8.457715 8.429849 5.035150 4.329450 4.059281 6.533344 5.617777 11.090409 7.154937 11.789034 11.125788 9.512851 3.102520 2.494106 3.728998 4.302721 0.000000 4.141571 6.339242 11.776659 2.791351 7.306115 7.201354 8.725240 4.873539 4.913417 9.788558 8.501963 9.605613 6.180490 10.918875 3.759812 11.155903 8.938987 11.272326 10.331196 2.204443 3.178545 1.105934 4.444510 7.391528 8.981831 8.832894 5.146043 4.362019 4.799449 6.699653 6.458394 11.825709 8.335899 12.777597 12.323807 10.781954 2.574988 3.106101 2.564660 3.714955 1.793892 0.000000 4.175994 7.481300 12.390348 3.468318 8.205297 7.832508 9.711226 5.680462 6.008489 10.590427 8.955729 10.183429 6.730440 11.390359 4.262764 11.950071 9.123966 11.533141 10.447994 2.189423 4.299252 1.105741 5.278956 8.209566 10.079928 9.892316 6.080673 5.711890 5.731569 7.931477 6.752932 12.720306 8.360741 13.365378 12.529060 10.727650 2.524296 2.533272 3.883300 5.053454 1.790072 1.789549 0.000000 4.371970 5.253960 9.623338 2.827512 5.959307 5.341264 6.890512 3.294674 4.459961 7.791852 6.459566 7.523030 4.164046 8.753752 3.309234 9.107464 6.876513 9.074400 8.192243 3.837410 2.198139 5.147950 1.104637 6.758776 7.574518 6.416268 2.450291 4.372490 5.258837 4.920788 4.142846 9.828127 6.396444 10.593863 10.094538 8.675270 3.680923 4.236174 3.106162 2.546931 5.608057 5.212807 5.944043 0.000000 4.722487 6.543642 11.209271 2.788505 7.347179 6.736456 8.435426 4.425942 5.478440 9.366245 7.876788 9.039385 5.455264 10.272250 3.830407 10.716065 8.165920 10.502833 9.501902 3.112408 2.198291 4.401190 1.104730 8.005101 9.056862 8.055522 3.845005 5.200703 6.086296 6.344892 5.336862 11.455979 7.527365 12.189885 11.517995 9.878520 2.480107 3.638000 2.552703 3.107994 5.157534 4.448188 4.957714 1.785405 0.000000 5.560536 6.016612 10.984332 3.475232 7.026545 6.716065 7.899262 4.463045 5.204733 8.997993 7.967684 8.933770 5.625995 10.232229 4.404682 10.307788 8.526185 10.679443 9.867836 4.268430 2.194070 5.289310 1.105825 7.800506 8.404038 7.367878 3.599209 4.730053 6.035256 5.590813 5.788148 10.914935 8.091793 11.966651 11.720631 10.404727 3.827979 4.999406 2.510893 2.530490 5.953236 5.013798 6.026960 1.792005 1.789201 0.000000 0.6053605 0.1206506 0.1097156 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14384 LenP2D= 45056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -975.536501423411 -975.544150974996 -0.007649551585 -975.817786430886 -0.273635455890 -975.710483477918 0.107302952968 -975.962622160159 -0.252138682241 -975.979128352038 -0.016506191879 -975.981578442254 -0.002450090216 -975.981971924737 -0.000393482483 -975.981993143485 -0.000021218748 -975.981998929072 -0.000005785587 -975.982051564871 -0.000052635799 -975.982051892401 -0.000000327530 -975.982051937942 -0.000000045541 -975.982052272543 -0.000000334601 -975.982052292248 -0.000000019704 -975.982052293603 -0.000000001355 -975.982052293768 -0.000000000166 -975.982052293765 0.000000000004 -975.982052294 18 9.725853431012e+02 -6.082583246951e+03 2.228799278418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16554180e-01 8.77892060e-01 -1.16154157e+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 8 7 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 0.002119739 -0.040759830 0.036960947 0.003543580 0.001835495 0.011415868 0.031277464 -0.010567171 -0.001626765 0.007626280 0.004866914 0.000621638 0.008243534 0.006100201 -0.005126084 0.014408720 -0.002450097 -0.002435061 0.000133917 -0.003856273 0.004318059 0.002645108 -0.008116541 -0.007835836 -0.000775971 0.007992858 0.000993398 -0.012868276 0.014990519 0.002663660 -0.010659845 0.012970735 0.001403094 -0.016321946 -0.002669580 0.001425497 -0.000671204 0.006706645 0.002431151 0.020977349 -0.013927962 -0.000258517 -0.027702515 0.021506555 -0.029259225 0.001912449 0.015797544 0.000981455 -0.014298803 -0.000747160 -0.000510082 0.004594217 -0.008051607 -0.000618840 0.010918743 -0.007605565 -0.001516250 0.006828840 -0.011465393 0.006272694 -0.001675580 0.003134089 -0.000542756 -0.006154042 0.003482840 0.007994131 -0.004013702 -0.000857461 -0.011931972 0.001075560 0.000545606 0.006243724 -0.004657553 0.005222268 0.002525289 -0.006861677 0.003691927 -0.006468238 -0.007963542 0.007259482 -0.007670703 -0.007158843 0.004588073 -0.001955589 0.003466849 -0.004421598 0.003401598 0.001871498 0.005508223 -0.009321384 -0.001383308 -0.005684386 -0.000763567 0.000503730 0.005507457 0.000696184 -0.005785555 -0.002311558 0.001185516 0.006164568 -0.000796434 -0.000005040 0.006650585 -0.004566028 -0.000114742 0.000518228 -0.005421155 -0.000224574 -0.003771703 0.000279800 -0.006119620 0.003235468 -0.005643273 0.000286796 -0.006155273 0.001634972 0.002077518 0.005123871 0.005519182 0.003161149 0.004298023 -0.001074133 0.003215646 -0.003606629 0.006835725 -0.000839096 -0.006169883 -0.003366788 0.003244337 0.006542984 -0.001485231 -0.000615317 -0.004239647 -0.004925596 -0.001421357 -0.001785809 0.004793712 -0.006338730 0.040759830 0.009032608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.003934552762 -976.003945455916 -0.000010903154 -976.003945236258 0.000000219658 -976.003945487348 -0.000000251090 -976.003945493143 -0.000000005794 -976.003945494032 -0.000000000889 -976.003945494175 -0.000000000143 -976.003945494198 -0.000000000023 -976.003945494 8 9.710709466189e+02 -6.013476231211e+03 2.195178068886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717046 -14.036947 -14.024563 -13.979688 -9.985093 -9.944349 -9.930002 -9.927239 -9.926828 -9.926496 -9.922581 -9.911086 -9.900095 -9.900078 -9.899018 -9.898823 -9.898301 -9.893801 -9.893213 -9.890391 -9.886613 -9.886138 -9.884168 -0.931515 -0.888396 -0.845687 -0.833577 -0.765537 -0.730082 -0.718596 -0.700898 -0.690478 -0.669835 -0.660777 -0.651794 -0.619528 -0.587649 -0.581714 -0.573983 -0.555745 -0.548982 -0.529967 -0.499327 -0.488067 -0.475975 -0.460747 -0.445836 -0.438006 -0.429621 -0.428614 -0.413965 -0.410069 -0.397239 -0.392572 -0.387327 -0.385920 -0.377559 -0.368100 -0.361991 -0.361037 -0.357121 -0.348881 -0.341569 -0.335293 -0.332598 -0.327726 -0.324436 -0.317929 -0.316143 -0.310721 -0.308397 -0.302033 -0.295895 -0.290055 -0.284399 -0.277128 -0.247823 -0.204581 -0.197740 -0.192340 -0.190174 -0.166398 -0.164787 -0.052284 -0.015852 -0.013896 0.021250 0.035329 0.054485 0.059630 0.075064 0.078989 0.093204 0.100314 0.105185 0.109136 0.110124 0.112533 0.116639 0.120189 0.125601 0.132922 0.138526 0.142861 0.146259 0.152163 0.154147 0.159600 0.163916 0.167295 0.168942 0.172114 0.176320 0.180130 0.184953 0.191318 0.194781 0.197347 0.202984 0.205336 0.209390 0.212742 0.222939 0.223592 0.231519 0.233837 0.238114 0.247627 0.251604 0.256309 0.264633 0.270033 0.272845 0.279414 0.285326 0.291002 0.294125 0.297930 0.299430 0.308152 0.317099 0.323382 0.326405 0.328496 0.337411 0.344686 0.351793 0.356866 0.360304 0.364625 0.366004 0.371744 0.374920 0.382354 0.385936 0.391238 0.398775 0.403645 0.407100 0.411214 0.415358 0.422297 0.427673 0.430056 0.443491 0.446027 0.453790 0.463695 0.468845 0.474318 0.489127 0.492550 0.503929 0.508989 0.522315 0.525587 0.532912 0.540738 0.545486 0.557012 0.562493 0.579123 0.590309 0.600420 0.601092 0.608119 0.619270 0.632550 0.645380 0.650086 0.670721 0.682546 0.698701 0.717117 0.727803 0.742988 0.769249 0.777043 0.790204 0.814769 0.821241 0.836657 0.843832 0.856013 0.871931 0.880642 0.882984 0.891454 0.893215 0.929855 0.934828 0.951258 0.954912 0.964378 0.981154 0.983057 0.991634 0.999227 1.016924 1.025872 1.038910 1.044487 1.060893 1.068957 1.080943 1.092197 1.098138 1.110315 1.125334 1.139260 1.143778 1.151829 1.163179 1.170346 1.187782 1.194979 1.198100 1.214667 1.224420 1.236190 1.265526 1.278352 1.301570 1.359979 1.381997 1.419576 1.430952 1.459605 1.475838 1.493961 1.527156 1.638048 1.744875 22.318074 22.469026 22.504867 22.524029 22.532836 22.556139 22.595416 22.610881 22.618439 22.623379 22.645143 22.647546 22.683390 22.693195 22.696299 22.743130 22.771242 22.795751 22.835743 31.499453 31.531000 31.546917 41.588023 29.117552 22.045837 22.046260 22.048077 15.957329 15.959026 15.953694 15.958582 15.958944 15.956099 15.958017 15.955757 15.952811 15.956815 15.955772 15.957193 15.953636 15.956587 15.953264 15.954285 15.954825 15.949333 15.957262 2.386806 1.807549 2.069669 1.672246 1.568435 1.493779 1.574990 1.465122 1.623042 1.535575 1.622317 1.653915 1.601368 1.537100 1.426970 1.474396 1.445105 1.502475 1.528594 1.404771 1.467579 1.391319 1.221853 1.304228 1.187971 1.390940 1.195699 1.292456 1.236520 1.177395 1.240282 1.284626 1.139429 1.300692 1.425508 1.331359 1.194793 1.238479 1.362449 1.505986 1.354093 1.344753 1.291723 1.234227 1.291393 1.329977 1.352050 1.337821 1.489572 1.359572 1.306876 1.454453 1.492939 1.141650 1.321286 2.047393 1.292268 2.195225 1.823742 1.373718 1.420394 2.146205 1.527129 1.536994 1.558579 1.253949 1.171708 1.057077 1.135419 1.470697 1.240966 1.221303 1.367594 1.259345 1.292239 1.287482 1.227862 1.205181 1.302409 1.216275 1.290560 1.361188 1.269104 1.197364 1.271908 1.369024 1.299151 1.338494 1.335002 1.321839 1.152408 1.234787 1.222595 1.561449 1.503293 1.394137 1.346000 1.363893 1.332732 1.516397 1.417269 1.358140 1.641960 1.691810 1.449050 1.686299 1.304612 1.434137 1.409106 1.312134 1.621248 1.649927 1.369427 1.465580 1.613064 1.513816 1.692620 1.699365 1.703619 1.668827 1.670425 1.802881 1.606558 1.941699 1.787971 2.196636 1.629638 1.960622 1.738962 1.547669 1.908232 1.997026 1.732482 1.945817 2.133824 2.096280 1.873849 2.414405 2.141258 2.138623 1.935336 2.219655 2.128156 1.893127 2.330601 2.426304 1.962187 2.167112 1.869209 1.889862 2.398280 2.326849 2.059047 2.044088 2.199203 2.020500 1.977519 2.337420 2.147804 1.943684 1.963565 2.132924 1.958723 2.282494 2.059732 3.067519 2.531994 2.728707 2.407655 2.451390 2.629047 2.450165 2.321509 2.348024 2.457227 2.498909 2.600753 2.524669 2.953395 2.423949 2.468902 2.634782 2.898493 2.657846 2.702646 2.621724 2.871960 2.874451 2.890503 2.861625 2.981449 2.926223 2.826763 2.743768 2.877074 2.905804 2.813668 2.895832 2.834298 2.669391 2.817288 2.805951 2.615807 2.629691 2.795954 2.718936 2.594871 2.824552 2.690316 2.688448 2.812174 2.659320 2.841775 2.689955 3.059737 2.976338 2.776344 2.922233 2.899268 2.928074 2.907480 2.848125 3.101462 2.829349 2.940659 3.838268 3.575353 3.470389 3.692788 5.140882 57.409795 57.405711 57.407952 57.408824 57.408848 57.404212 57.408399 57.396244 57.397975 57.393407 57.396406 57.390589 57.396832 57.394782 57.398514 57.396497 57.395346 57.399836 57.387049 80.072197 80.072827 80.071790 105.843379 9.710709466189D+02 PT6097.100S Tue Sep 5 21:44:57 2017 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 O N N N C C C C C C C C C C C C C C C C C C C H H H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13251 0.85920 0.97084 0.86112 1.29963 1.04307 1.03537 0.44769 0.29322 0.32856 1.15937 0.83091 0.83599 0.76345 0.89688 1.07906 1.06505 0.05558 0.33911 0.22986 1.15913 0.83118 0.82551 0.72543 0.99111 0.96498 1.16042 0.15755 0.12087 0.47117 1.15922 0.83104 0.81984 0.71067 0.95637 1.02521 1.08748 0.04925 0.19102 0.30667 1.17435 0.81400 0.72457 0.63904 0.81545 0.84356 0.93000 0.04827 0.05977 0.24356 1.17438 0.81378 0.74969 0.41386 0.91948 0.88285 0.78174 -0.09910 -0.08251 0.12152 1.17425 0.81415 0.72082 0.66707 0.85762 0.90275 0.91709 0.15395 0.19039 0.19539 1.17427 0.81394 0.72074 0.63334 0.87177 0.87754 0.89609 0.11621 0.02546 0.10748 1.17434 0.81415 0.72907 0.66565 0.84306 0.86658 0.91591 0.13169 0.18079 0.19031 1.17426 0.81392 0.74504 0.36422 0.90328 0.89813 0.82619 -0.15587 -0.15416 0.21704 1.17432 0.81373 0.75161 0.46063 0.91018 0.92616 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0.000002554 0.000001732 -0.000000001 0.000003766 0.000009884 0.000004772 0.000008625 -0.000000035 -0.000003616 0.000000914 0.000002527 0.000006550 -0.000000297 0.000002401 0.000000216 -0.000004092 -0.000001652 0.000004998 0.000000985 0.000001369 0.000004752 0.000002284 0.000000595 0.000008421 0.000005260 -0.000003646 -0.000001689 -0.000000511 -0.000000873 -0.000004258 -0.000000433 -0.000003119 -0.000005971 -0.000000184 286.22279999999984 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000169713 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7323.inp" -scrdir="/scratch/" chk=000169713-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 000169713 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000043 0.058780 0.014954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.970276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.2233490884 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541199 0.000000 8.371534 6.050154 0.000000 2.322682 4.691320 9.659356 0.000000 4.690486 1.482760 4.668421 5.447147 0.000000 3.896471 2.534959 4.684224 4.976013 1.551706 0.000000 6.197750 2.474281 3.782289 6.819458 1.562057 2.614064 0.000000 2.450115 2.531010 7.196640 2.520515 3.021281 2.552838 4.347947 0.000000 3.308900 1.474288 7.104839 3.321346 2.469532 2.856236 3.814343 1.571512 0.000000 6.773485 3.802238 2.286220 7.754358 2.513400 2.943441 1.508056 5.245698 4.966654 0.000000 4.841113 3.869065 3.621548 6.233901 2.567214 1.484497 3.033940 3.933214 4.317348 2.562753 0.000000 6.143770 4.240838 2.258778 7.424306 2.804912 2.454770 2.534068 4.995400 5.071898 1.438133 1.417126 0.000000 2.813166 2.857563 5.968293 3.755049 2.539303 1.364708 3.768101 1.521023 2.520204 4.272210 2.510821 3.718779 0.000000 7.283260 5.651677 1.402717 8.717478 4.203317 3.802949 3.748298 6.344769 6.479555 2.335577 2.499569 1.426217 4.982357 0.000000 1.275098 3.863443 8.386450 1.393945 4.332512 3.715078 5.773681 1.539960 2.556060 6.569962 4.917308 6.140267 2.512630 7.404917 0.000000 8.106041 5.099566 1.415607 9.146361 3.862252 4.292595 2.680218 6.637497 6.322194 1.392835 3.648756 2.266374 5.623919 2.300716 7.951974 0.000000 4.952881 5.122487 4.193808 6.623624 3.903463 2.606559 4.440732 4.639973 5.307777 3.787763 1.415173 2.407452 3.131684 2.825957 5.294076 4.630718 0.000000 7.374160 6.591018 2.589196 9.011607 5.153338 4.391863 4.980205 6.821274 7.193552 3.671866 2.914689 2.464255 5.343233 1.413758 7.674599 3.698635 2.496449 0.000000 6.300123 6.329442 3.783256 8.036711 4.990410 3.883596 5.216220 6.056085 6.655778 4.194505 2.468211 2.772080 4.543568 2.409560 6.708701 4.632873 1.426408 1.416682 0.000000 2.750473 6.044163 10.839442 1.485124 6.728463 6.177901 8.168751 3.881052 4.612074 9.029418 7.324594 8.588749 4.938746 9.818519 2.465781 10.413232 7.520984 9.976367 8.890973 0.000000 3.705726 4.755400 10.095577 1.480243 5.774738 5.518157 6.953609 2.984001 3.578455 8.057734 6.872472 7.930228 4.385829 9.280275 2.552803 9.436459 7.440950 9.718141 8.856177 2.527286 0.000000 3.411772 6.395633 11.451964 2.517182 7.170793 6.866783 8.658186 4.654402 4.924115 9.586920 8.059700 9.248392 5.787819 10.499007 3.312384 10.954129 8.341526 10.727524 9.703099 1.543289 3.374388 0.000000 4.532739 5.608536 10.452532 2.527060 6.496027 6.027834 7.512969 3.704927 4.647035 8.523904 7.249431 8.321325 4.833512 9.602975 3.438813 9.867985 7.704652 9.958942 9.062857 3.341762 1.545879 4.525274 0.000000 4.779769 2.104074 4.717322 5.822952 1.111537 2.144397 2.160997 3.592300 2.825328 2.791655 2.867314 3.021879 3.125325 4.279403 4.651599 3.984437 4.072069 5.190101 5.064533 6.968113 6.321800 7.217848 7.209427 0.000000 6.828642 2.705211 4.271266 7.345114 2.179238 3.538897 1.105033 4.986707 4.131243 2.191541 4.023911 3.421722 4.634167 4.495914 6.376072 2.986642 5.420273 5.800541 6.144797 8.684277 7.405676 9.014856 8.091123 2.432952 0.000000 6.461280 2.661956 4.269537 6.780286 2.184283 2.951189 1.112551 4.344857 3.994897 2.159122 3.467835 3.078548 3.875186 4.248177 5.862315 3.183554 4.827467 5.435243 5.631731 8.202774 6.716379 8.820481 7.091516 3.073053 1.782173 0.000000 3.295834 2.863815 7.569277 2.660690 3.538963 3.134534 4.598126 1.110773 2.188252 5.581933 4.468955 5.438782 2.155068 6.784298 2.182525 6.947777 5.207858 7.305524 6.587551 4.119371 2.594955 5.058128 2.978250 4.322185 5.250208 4.319685 0.000000 3.829504 2.112809 8.073704 3.189680 3.413163 3.924136 4.584654 2.224249 1.106098 5.870527 5.397654 6.103549 3.484401 7.521527 2.894872 7.195018 6.391452 8.277121 7.748386 4.449918 3.104962 4.609378 4.325305 3.758449 4.739366 4.640085 2.484186 0.000000 3.039052 2.102921 7.168825 3.587118 2.691889 3.065432 4.166832 2.185832 1.106057 5.156778 4.382547 5.160803 2.847384 6.502452 2.685974 6.470289 5.266157 7.145430 6.577551 4.634079 4.172548 4.703342 5.379661 2.600272 4.405650 4.603478 3.084206 1.784788 0.000000 5.101069 1.031509 6.237561 4.905025 2.082213 2.953876 2.561578 2.794857 2.085221 3.972694 4.236584 4.524619 3.183856 5.917858 4.243671 5.220177 5.509713 6.902244 6.689964 6.344699 4.690047 6.832045 5.332494 2.952626 2.832495 2.302405 2.714442 2.428282 2.978514 0.000000 2.740875 3.952423 6.318053 3.901790 3.540050 2.131673 4.657651 2.232592 3.505464 4.921393 2.741061 4.099349 1.097073 5.173283 2.703228 6.193978 2.847199 5.251176 4.230432 4.893993 4.678514 5.917541 4.899582 4.055332 5.598820 4.719732 2.709216 4.396817 3.745554 4.216763 0.000000 8.995950 5.610482 2.180675 9.911702 4.537914 5.196886 3.174627 7.406111 6.940566 2.256918 4.695120 3.338870 6.518183 3.322906 8.771382 1.088658 5.717235 4.684234 5.696313 11.215767 10.102276 11.700340 10.555788 4.636385 3.144944 3.581374 7.659961 7.719858 7.117243 5.657460 7.160927 0.000000 4.242274 5.364592 5.287812 6.017765 4.347417 2.891800 5.154159 4.357810 5.249095 4.722563 2.183961 3.414406 2.929383 3.920175 4.722964 5.670675 1.095454 3.470378 2.179659 6.772351 6.958202 7.650895 7.188796 4.518210 6.132423 5.486713 4.963396 6.292571 5.168662 5.779688 2.327911 6.750808 0.000000 9.329233 7.043704 1.017104 10.663399 5.670935 5.687803 4.731905 8.208194 8.114432 3.260771 4.565265 3.245309 6.958626 2.160286 9.381546 2.164407 4.977525 2.978543 4.332589 11.828368 11.107817 12.439116 11.441539 5.672220 5.126257 5.185147 8.574394 9.078775 8.156103 7.217792 7.259709 2.552353 6.068336 0.000000 8.379914 7.657259 2.973621 10.068372 6.208089 5.487162 5.934877 7.908898 8.282885 4.541666 4.009793 3.473259 6.422758 2.206225 8.730034 4.291141 3.484123 1.095414 2.188850 10.997235 10.792867 11.751299 10.999253 6.200397 6.694493 6.379364 8.383866 9.366977 8.210980 7.957270 6.276835 5.154219 4.362955 2.990569 0.000000 6.664776 7.271691 4.721467 8.499928 5.981164 4.774466 6.295151 6.733432 7.461096 5.289947 3.448402 3.868110 5.236622 3.404551 7.201396 5.677178 2.175612 2.166619 1.096215 9.219212 9.407305 10.068071 9.548456 6.025124 7.228908 6.687334 7.272902 8.546130 7.337967 7.645997 4.734043 6.723683 2.482773 5.139055 2.500190 0.000000 3.733687 6.787619 11.640694 2.109449 7.545694 6.970874 8.918405 4.589978 5.402909 9.813833 8.120274 9.387476 5.679836 10.619368 3.310771 11.201964 8.298530 10.765145 9.661499 1.106553 2.591835 2.193848 3.005911 7.884483 9.452493 8.840117 4.589711 5.131841 5.570259 6.954440 5.570142 11.994066 7.528963 12.632039 11.781693 9.962071 0.000000 2.361667 6.370791 10.635652 2.100677 6.826871 6.071602 8.296088 4.063695 4.977038 8.991847 7.050028 8.385816 4.817240 9.521629 2.547906 10.350228 7.047426 9.531092 8.357798 1.102974 3.376273 2.175664 3.972567 7.014429 8.898370 8.392223 4.439018 5.043428 4.885527 6.742306 4.565873 11.222064 6.197052 11.597165 10.508440 8.575236 1.792518 0.000000 4.379494 5.489193 11.062226 2.099090 6.616635 6.486691 7.807830 3.942989 4.272314 8.977237 7.870553 8.908965 5.393528 10.276071 3.357133 10.352940 8.452252 10.736553 9.874409 2.599656 1.106937 3.057471 2.182569 7.077923 8.157627 7.600954 3.642105 3.593281 4.748288 5.457126 5.711244 10.978239 7.951611 12.078079 11.815609 10.418549 2.465611 3.641116 0.000000 3.973344 3.875771 9.456799 2.125842 5.037838 5.021991 6.119312 2.606310 2.855952 7.328215 6.449280 7.367997 4.077346 8.759108 2.726227 8.686722 7.205791 9.340116 8.613513 3.405447 1.102908 4.031443 2.186442 5.631960 6.488101 5.853709 2.126740 2.245196 3.622443 3.728862 4.604432 9.279379 6.877760 10.470157 10.428678 9.274434 3.645462 4.207721 1.765928 0.000000 2.973566 5.951996 10.818650 2.794324 6.613083 6.366695 8.138981 4.412963 4.503952 9.007156 7.509853 8.660519 5.419239 9.881002 3.127998 10.343609 7.800252 10.115690 9.130217 2.181009 3.860320 1.103033 5.139041 6.515216 8.457715 8.429850 5.035151 4.329451 4.059282 6.533345 5.617777 11.090409 7.154937 11.789035 11.125788 9.512851 3.102520 2.494107 3.728998 4.302721 0.000000 4.141572 6.339242 11.776658 2.791352 7.306115 7.201353 8.725239 4.873538 4.913417 9.788558 8.501962 9.605612 6.180490 10.918875 3.759812 11.155903 8.938987 11.272326 10.331196 2.204443 3.178544 1.105935 4.444509 7.391528 8.981830 8.832894 5.146042 4.362018 4.799449 6.699653 6.458394 11.825709 8.335899 12.777597 12.323806 10.781954 2.574988 3.106100 2.564660 3.714954 1.793892 0.000000 4.175995 7.481300 12.390348 3.468319 8.205297 7.832508 9.711226 5.680462 6.008488 10.590427 8.955728 10.183428 6.730440 11.390359 4.262764 11.950070 9.123966 11.533141 10.447994 2.189423 4.299252 1.105741 5.278956 8.209566 10.079927 9.892316 6.080673 5.711890 5.731569 7.931477 6.752932 12.720305 8.360742 13.365378 12.529059 10.727650 2.524296 2.533272 3.883300 5.053454 1.790071 1.789550 0.000000 4.371970 5.253960 9.623338 2.827512 5.959307 5.341264 6.890512 3.294675 4.459961 7.791852 6.459566 7.523030 4.164047 8.753751 3.309234 9.107464 6.876513 9.074400 8.192243 3.837411 2.198140 5.147950 1.104637 6.758776 7.574518 6.416268 2.450291 4.372491 5.258837 4.920788 4.142846 9.828128 6.396444 10.593863 10.094538 8.675270 3.680923 4.236173 3.106162 2.546931 5.608058 5.212807 5.944043 0.000000 4.722487 6.543642 11.209270 2.788505 7.347178 6.736455 8.435425 4.425942 5.478439 9.366244 7.876787 9.039384 5.455264 10.272249 3.830406 10.716064 8.165920 10.502832 9.501902 3.112408 2.198291 4.401190 1.104730 8.005100 9.056861 8.055522 3.845004 5.200703 6.086295 6.344891 5.336861 11.455978 7.527365 12.189885 11.517994 9.878519 2.480107 3.637999 2.552701 3.107993 5.157534 4.448187 4.957714 1.785404 0.000000 5.560536 6.016611 10.984332 3.475232 7.026544 6.716065 7.899261 4.463046 5.204732 8.997992 7.967683 8.933770 5.625995 10.232229 4.404682 10.307787 8.526185 10.679443 9.867836 4.268430 2.194070 5.289310 1.105825 7.800506 8.404037 7.367877 3.599209 4.730052 6.035256 5.590813 5.788148 10.914935 8.091793 11.966651 11.720631 10.404727 3.827979 4.999405 2.510893 2.530490 5.953236 5.013797 6.026959 1.792005 1.789201 0.000000 C19H23N3O 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 0 286.22279999999984 AuxInfo=1/0/N:22,23,20,21,19,17,18,13,7,16,9,10,8,11,6,14,5,12,15,3,2,4,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:46O1NNNCC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s2s8;s7;s6;s10s11;s6s8;s3s12;s1s4s8;s3s10;s11;s14;s17s18;s4;s4;s20;s21;s5;s7;s7;s8;s9;s9;s2;s13;s16;s17;s3;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6053606 0.1206506 0.1097156 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= 17020 NPrTT= 86457 LenC2= 14384 LenP2D= 45056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -975.583791721798 -975.525708085587 0.058083636211 -975.821504430512 -0.295796344925 -975.821114655664 0.000389774848 -975.970281312732 -0.149166657067 -976.001190696210 -0.030909383478 -976.003183102352 -0.001992406142 -976.003890389147 -0.000707286796 -976.003930839318 -0.000040450171 -976.003935157256 -0.000004317938 -976.003938692942 -0.000003535686 -976.003939201104 -0.000000508162 -976.003939077852 0.000000123252 -976.003939492850 -0.000000414998 -976.003939504046 -0.000000011195 -976.003939505208 -0.000000001162 -976.003939505584 -0.000000000376 -976.003939505591 -0.000000000007 -976.003939505583 0.000000000007 -976.003939506 19 9.710709329819e+02 -6.013476139105e+03 2.195177917529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273013. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 7.21D+02 1.88D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.16D+02 2.47D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 9.40D-01 6.09D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.92D-04 1.12D-03. 85 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.31D-08 2.00D-05. 7 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 6.27D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.86D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 646 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.484 0.210 230.736 -8.389 2.357 143.026 585.197 -11.218 464.240 -36.678 0.921 241.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5153.500S Thu Sep 7 14:37:00 2017 -18.71704 -14.03694 -14.02458 -13.97969 -9.98509 -9.94435 -9.93001 -9.92725 -9.92684 -9.92649 -9.92257 -9.91108 -9.90010 -9.90008 -9.89902 -9.89882 -9.89831 -9.89380 -9.89321 -9.89040 -9.88662 -9.88614 -9.88418 -0.93152 -0.88839 -0.84569 -0.83358 -0.76554 -0.73008 -0.71860 -0.70090 -0.69048 -0.66984 -0.66078 -0.65179 -0.61953 -0.58765 -0.58171 -0.57399 -0.55575 -0.54898 -0.52997 -0.49933 -0.48807 -0.47598 -0.46075 -0.44584 -0.43801 -0.42962 -0.42861 -0.41397 -0.41007 -0.39724 -0.39257 -0.38733 -0.38592 -0.37756 -0.36810 -0.36199 -0.36104 -0.35712 -0.34888 -0.34157 -0.33529 -0.33260 -0.32773 -0.32444 -0.31793 -0.31615 -0.31072 -0.30840 -0.30203 -0.29590 -0.29006 -0.28440 -0.27713 -0.24782 -0.20458 -0.19775 -0.19234 -0.19017 -0.16640 -0.16479 -0.05228 -0.01585 -0.01389 0.02125 0.03533 0.05448 0.05963 0.07506 0.07897 0.09320 0.10030 0.10516 0.10913 0.11012 0.11253 0.11663 0.12018 0.12560 0.13292 0.13853 0.14286 0.14626 0.15216 0.15414 0.15960 0.16392 0.16729 0.16894 0.17211 0.17631 0.18013 0.18495 0.19131 0.19478 0.19735 0.20299 0.20533 0.20939 0.21275 0.22295 0.22359 0.23152 0.23384 0.23811 0.24760 0.25159 0.25631 0.26463 0.27003 0.27282 0.27940 0.28531 0.29097 0.29412 0.29792 0.29941 0.30814 0.31708 0.32339 0.32641 0.32847 0.33741 0.34469 0.35179 0.35688 0.36031 0.36463 0.36600 0.37174 0.37493 0.38234 0.38595 0.39122 0.39876 0.40363 0.40707 0.41123 0.41535 0.42230 0.42766 0.43004 0.44348 0.44600 0.45379 0.46369 0.46884 0.47432 0.48913 0.49254 0.50392 0.50900 0.52231 0.52559 0.53291 0.54072 0.54549 0.55702 0.56250 0.57912 0.59032 0.60041 0.60109 0.60812 0.61926 0.63255 0.64538 0.65008 0.67073 0.68255 0.69871 0.71711 0.72778 0.74297 0.76924 0.77703 0.79020 0.81477 0.82124 0.83665 0.84382 0.85600 0.87193 0.88064 0.88298 0.89144 0.89322 0.92985 0.93483 0.95123 0.95491 0.96438 0.98115 0.98305 0.99162 0.99921 1.01693 1.02587 1.03890 1.04448 1.06089 1.06896 1.08094 1.09220 1.09813 1.11031 1.12533 1.13926 1.14379 1.15184 1.16318 1.17035 1.18780 1.19499 1.19811 1.21460 1.22442 1.23619 1.26552 1.27837 1.30158 1.35998 1.38199 1.41955 1.43094 1.45960 1.47583 1.49396 1.52714 1.63804 1.74486 22.31807 22.46903 22.50487 22.52403 22.53283 22.55614 22.59542 22.61088 22.61844 22.62338 22.64514 22.64754 22.68339 22.69319 22.69630 22.74313 22.77124 22.79575 22.83574 31.49946 31.53098 31.54691 41.58803 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 O N 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 -0.271211 -0.255298 -0.407353 -0.136696 -0.292686 0.324235 -0.593374 -0.236512 -0.511436 0.367932 0.254874 -0.173027 -0.382831 0.236869 0.206785 -0.437107 -0.435259 -0.367617 -0.204134 -0.347770 -0.386316 -0.663633 -0.649688 0.251848 0.243313 0.206657 0.217091 0.223167 0.244137 0.243269 0.237995 0.264802 0.237523 0.301650 0.226652 0.215668 0.200135 0.259850 0.222981 0.229584 0.253761 0.202328 0.215320 0.225266 0.220953 0.217304 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 O N N N C C C C C C C C C C C C C C C C C C C -0.271211 -0.012028 -0.105702 -0.136696 -0.040838 0.324235 -0.143405 -0.019421 -0.044132 0.367932 0.254874 -0.173027 -0.144836 0.236869 0.206785 -0.172305 -0.197736 -0.140965 0.011534 0.112215 0.066248 0.007776 0.013834 0.00000 -1.36752917e-01 -1.15345730e+00 1.03327174e+00 3.40483695e+02 2.10334297e-01 2.30736392e+02 -8.38863774e+00 2.35667277e+00 1.43025824e+02 -12.5907 -1.7316 0.0003 0.0007 0.0009 4.5882 27.0744 30.5846 42.4154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9160 30.5415 42.3944 56.4025 78.8943 84.2565 103.5648 119.2879 156.1566 182.7497 191.1232 213.7102 214.9451 231.8350 238.3423 265.5961 298.9981 318.8702 320.2756 336.2933 359.7831 374.5561 397.4885 420.7855 460.5316 493.1345 494.6670 505.4370 518.4678 547.4579 568.5260 593.7832 597.2628 613.0880 618.1791 650.7165 670.2235 685.8392 733.2437 736.2287 751.5530 769.3209 776.4728 778.9933 794.0227 806.2642 812.2373 847.5228 851.5199 885.4838 902.8468 921.1717 943.3790 956.5215 965.3588 980.8487 1020.6219 1038.2230 1049.2884 1065.8311 1069.4709 1079.8891 1082.5880 1093.3577 1097.5247 1102.1553 1109.9909 1132.5868 1140.1281 1172.8490 1184.9322 1199.0797 1211.5799 1232.3964 1236.5409 1256.4971 1269.5929 1283.1954 1292.4592 1297.6503 1301.7744 1310.0189 1319.4283 1332.8604 1340.3616 1345.3885 1350.2028 1358.3763 1383.0905 1387.7579 1401.3983 1406.8183 1420.5151 1448.4189 1451.9094 1453.3628 1456.1107 1462.3870 1465.6432 1467.9481 1478.4890 1483.4503 1494.4055 1495.6958 1570.1698 1570.5810 1609.5425 1622.5566 1655.7971 2935.3452 2948.7480 2954.4984 2982.6212 2983.3569 2991.7237 2998.2784 3004.1257 3042.3809 3055.6698 3061.0013 3065.9474 3082.2982 3082.8519 3091.4696 3101.6926 3120.2472 3124.8108 3141.2256 3157.3829 3219.7210 3404.6204 3615.1796 4.3637 4.1074 4.1807 2.9102 3.3744 4.1446 3.9434 3.5193 4.1541 2.3979 2.8100 2.5357 1.3372 1.3628 3.2359 2.9116 2.7225 3.0283 3.4474 2.8409 3.5218 4.7350 4.7261 2.6102 4.5604 3.6688 1.4231 3.5924 2.6944 4.3531 4.4240 3.5808 3.4398 3.2415 3.5186 2.7591 1.8334 7.2523 3.2562 3.8419 1.7360 1.4681 1.2712 1.5615 1.8543 3.5827 2.3596 2.6068 2.2696 1.4536 3.2165 2.2729 2.3717 1.3359 2.5326 2.1773 2.8702 2.4998 2.8919 2.0531 2.0673 2.1139 2.4148 1.9193 2.2258 2.4785 2.1843 2.8633 1.9375 1.3537 1.2978 1.4039 2.8820 1.5431 1.8385 1.6673 1.3608 1.4955 1.8173 1.2764 1.3703 1.4530 1.2552 2.3008 1.2993 1.4432 1.7204 1.2935 1.2184 1.2122 3.1641 2.3698 3.0310 3.0608 1.1844 1.1237 1.1051 1.2892 1.0443 1.0438 1.0607 1.0567 1.1310 3.1037 6.9390 6.1772 8.4279 7.0026 8.5864 1.0710 1.0812 1.0793 1.0360 1.0355 1.0599 1.0643 1.0645 1.0923 1.1052 1.0971 1.0991 1.0992 1.0985 1.1014 1.1017 1.0903 1.0857 1.0918 1.0983 1.0982 1.0739 1.0808 0.0019 0.0023 0.0044 0.0055 0.0124 0.0173 0.0249 0.0295 0.0597 0.0472 0.0605 0.0682 0.0364 0.0432 0.1083 0.1210 0.1434 0.1814 0.2083 0.1893 0.2686 0.3914 0.4399 0.2723 0.5699 0.5257 0.2052 0.5407 0.4267 0.7687 0.8425 0.7438 0.7230 0.7179 0.7922 0.6883 0.4852 2.0099 1.0315 1.2269 0.5777 0.5119 0.4516 0.5583 0.6888 1.3722 0.9172 1.1032 0.9696 0.6715 1.5447 1.1364 1.2436 0.7202 1.3906 1.2342 1.7615 1.5876 1.8760 1.3742 1.3931 1.4524 1.6675 1.3518 1.5797 1.7739 1.5857 2.1640 1.4839 1.0972 1.0736 1.1893 2.4926 1.3809 1.6563 1.5509 1.2923 1.4508 1.7886 1.2664 1.3682 1.4692 1.2874 2.4083 1.3753 1.5391 1.8479 1.4062 1.3732 1.3755 3.6612 2.7634 3.6035 3.7833 1.4710 1.3985 1.3805 1.6244 1.3216 1.3252 1.3661 1.3701 1.4882 4.0908 10.0796 8.9776 12.8640 10.8620 13.8700 5.4372 5.5389 5.5508 5.4299 5.4300 5.5892 5.6371 5.6602 5.9569 6.0798 6.0567 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