Gaussian 09 GINC-KIMIK2020 CBGUSER 000168617 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13326.inp" -scrdir="/scratch/" chk=000168617.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 000168617 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 22 24 26 26 26 27 27 27 10 11 9 38 14 21 43 25 27 24 44 23 9 10 12 13 11 14 18 28 15 29 30 31 32 33 34 17 16 19 17 20 21 35 36 37 22 26 23 24 25 23 39 25 40 41 42 45 46 47 1.4446 1.3877 1.4264 0.9727 1.2267 1.3647 0.9724 1.3643 1.4253 1.3649 0.9684 1.2251 1.5369 1.5507 1.5516 1.5344 1.4991 1.5159 1.5269 1.0968 1.3522 1.0964 1.0964 1.0938 1.0954 1.0941 1.0962 1.478 1.49 1.4737 1.4039 1.4044 1.4006 1.0938 1.0966 1.0936 1.344 1.5054 1.4781 1.4016 1.3913 1.4797 1.086 1.3919 1.0951 1.0965 1.0951 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 21 25 24 9 9 9 10 10 12 2 2 2 8 8 11 1 1 1 8 8 18 1 1 9 8 8 8 29 29 30 8 8 8 32 32 33 3 3 9 11 11 16 15 15 17 14 14 16 10 10 10 35 35 36 15 15 22 16 16 23 4 4 17 19 19 23 7 7 20 6 6 20 5 5 21 19 19 19 40 40 41 5 5 5 45 45 46 1 2 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 38 43 27 44 10 12 13 12 13 13 8 11 14 11 14 14 8 18 28 18 28 28 9 15 15 29 30 31 30 31 31 32 33 34 33 34 34 9 17 17 16 19 19 17 20 20 16 21 21 35 36 37 36 37 37 22 26 26 23 24 24 17 25 25 23 39 39 20 22 22 20 25 25 21 24 24 40 41 42 41 42 42 45 46 47 46 47 47 107.7839 108.5645 109.1039 116.9532 111.1132 100.7335 112.0885 114.4085 108.1068 113.5023 107.8184 111.1273 109.2908 104.5675 100.6999 117.4711 113.69 106.4323 107.62 106.896 117.5032 110.0936 107.7984 110.9479 123.2946 125.6265 110.7582 110.1628 114.3482 107.0407 107.9011 106.2841 111.4517 112.3136 110.6335 107.9407 107.2009 107.0567 121.5868 121.5542 116.7715 116.1559 124.8825 118.9613 122.716 119.4823 117.7613 119.6568 119.0165 121.3267 112.4885 109.429 112.2176 105.5982 109.4378 107.3319 120.2139 121.5979 118.1865 120.2508 121.1301 118.6001 122.2251 117.9223 119.8438 122.5761 121.46 115.9629 123.1645 119.052 117.7811 122.2633 117.7687 119.9637 120.0164 120.0248 119.9584 110.8971 112.0706 110.9698 106.4682 109.6661 106.5776 110.9303 110.5023 108.2411 109.9311 108.5876 108.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 38 38 38 43 43 27 27 25 25 25 44 44 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 2 2 8 8 14 14 2 2 8 8 11 11 1 1 1 8 8 8 28 28 28 1 1 9 9 3 3 9 9 11 11 19 19 11 11 16 16 15 15 20 20 15 15 17 17 14 14 16 16 15 15 26 26 15 15 15 22 22 22 16 16 24 24 16 16 23 23 4 4 17 17 19 19 39 39 6 6 20 20 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 10 10 10 11 11 9 9 9 21 21 25 25 27 27 27 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 25 8 18 28 9 15 8 11 14 17 25 21 24 45 46 47 20 25 2 11 14 2 11 14 2 11 14 1 18 28 1 18 28 1 18 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 15 1 15 1 15 3 17 3 17 3 17 35 36 37 35 36 37 35 36 37 16 19 16 19 16 21 16 21 17 20 17 20 22 26 22 26 14 21 14 21 23 24 23 24 4 25 4 25 23 39 23 39 40 41 42 40 41 42 7 22 7 22 6 25 6 25 5 24 5 24 7 20 7 20 5 21 5 21 -13.8511 112.9353 -131.492 -10.2206 165.8276 -163.3529 -53.1018 68.9569 176.2671 -4.8156 -90.2426 90.0034 58.2854 -63.9006 177.323 4.6163 -176.1371 80.7731 -34.9135 -158.9073 -33.9546 -149.6413 86.365 -157.1034 87.21 -36.7838 31.122 -89.4989 146.624 148.81 28.1891 -95.688 -91.635 147.7441 23.867 172.2109 -69.5578 50.0481 62.0802 -179.6885 -60.0825 -60.9992 57.2321 176.8381 -52.4907 68.7753 -171.6651 62.3667 -176.3673 -56.8078 -177.914 -56.648 62.9115 -87.4083 96.6556 29.6422 -146.2939 156.1954 -19.7407 84.1121 -92.5364 -39.5889 143.7626 -156.7594 26.5921 -62.2902 54.7498 173.782 57.7086 174.7486 -66.2192 -177.2658 -60.2257 58.8065 -173.7214 6.058 1.737 -178.4837 165.9303 -14.1203 -17.4201 162.5293 9.8615 -172.5016 -169.9316 7.7053 172.4898 -7.032 -7.7366 172.7416 -1.4895 178.5622 -179.1648 0.887 -0.8416 -179.2324 176.9115 -1.4793 -0.8646 -179.7616 179.084 0.1869 0.7885 -178.838 -179.6737 0.6999 -58.3759 -177.2079 63.7726 122.093 3.261 -115.7585 174.6618 -5.9136 -6.9071 172.5174 -179.7666 1.0029 1.8167 -177.4138 0.6032 -179.6427 179.5472 -0.6986 -174.4635 6.0876 5.1821 -174.2668 0.6033 -179.1508 179.868 0.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17720 LenP2D= 55593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.79D-05 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00276 0.00313 0.00410 0.00547 0.00615 0.00817 0.01096 0.01231 0.01292 0.01354 0.01436 0.01494 0.01626 0.01668 0.01720 0.01778 0.01926 0.02016 0.02089 0.02134 0.02158 0.02184 0.02255 0.02559 0.02995 0.03250 0.03508 0.03832 0.04344 0.04442 0.05154 0.05402 0.05413 0.05541 0.05678 0.05687 0.05794 0.06428 0.07112 0.07154 0.07555 0.08465 0.09874 0.10240 0.10298 0.10777 0.13730 0.14368 0.15053 0.15619 0.15717 0.15972 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16013 0.16068 0.16172 0.16258 0.16600 0.16690 0.20984 0.21367 0.21675 0.23309 0.23665 0.24411 0.24892 0.24953 0.24983 0.25011 0.25030 0.25384 0.25850 0.26852 0.27192 0.27501 0.28278 0.29048 0.29589 0.29787 0.30109 0.31268 0.31624 0.31816 0.32200 0.33989 0.34067 0.34071 0.34089 0.34095 0.34140 0.34170 0.34217 0.34227 0.34259 0.34304 0.34348 0.34374 0.34384 0.34424 0.34444 0.34456 0.35041 0.35262 0.37742 0.38345 0.39048 0.40911 0.41336 0.42774 0.43558 0.44128 0.46150 0.46347 0.47628 0.49695 0.51751 0.52299 0.52919 0.53361 0.54825 0.55721 0.71478 0.86687 0.92155 1.18738 RFO step: Lambda=-1.01786976D-06. 1 2 3 0.00129103 0.00000249 0.00000000 0.00000210 0.00000014 0.00000014 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 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 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 2.90542 2.59291 2.83542 1.87903 2.39048 2.60931 1.89619 2.66393 2.80267 2.57976 2.06465 2.49061 2.95158 2.96189 2.91160 2.93850 2.86235 2.92390 2.88770 2.08683 2.63073 2.09041 2.08298 2.08005 2.09102 2.08036 2.08842 2.78720 2.79960 2.76896 2.73517 2.69058 2.70478 2.08057 2.08620 2.08775 2.62001 2.86309 2.76679 2.73835 2.68619 2.72338 2.06743 2.66196 2.08709 2.08222 2.08746 2.09073 2.07881 2.07884 1.90872 1.89259 1.85666 2.06127 1.83460 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1.94600 1.92488 1.94726 1.89825 1.84723 1.89777 1.92223 1.91728 1.83012 1.92332 1.92625 1.94276 -0.32414 1.88609 -2.34659 -0.06103 3.11488 2.95565 -1.40567 0.72353 -3.13404 -0.01806 -2.44489 0.77665 1.07342 -1.04816 -3.13744 -0.00177 3.13663 1.37514 -0.58574 -2.80763 -0.75805 -2.71892 1.34237 -2.91706 1.40525 -0.81665 0.55228 -1.53394 2.47344 2.68572 0.59950 -1.67630 -1.45535 2.74161 0.46581 3.05151 -1.15296 0.93346 1.04429 3.12300 -1.07376 -1.07904 0.99968 3.08610 -0.96031 1.15318 -3.04916 0.94939 3.06288 -1.13947 3.12820 -1.04150 1.03934 -1.55437 1.55363 0.42230 -2.75289 2.69136 -0.48383 1.61858 -1.45268 -0.49596 2.71596 -2.62366 0.58826 -1.16740 0.94985 3.01807 0.87743 2.99468 -1.22029 -3.12836 -1.01111 1.05711 -3.05127 0.10917 0.12897 -2.99377 2.81946 -0.26535 -0.39742 2.80095 0.11006 -3.07938 -3.04968 0.04406 3.08625 -0.04006 -0.03582 3.12105 0.04240 3.12880 -3.05087 0.03553 -0.02235 -3.12420 3.07292 -0.02893 -0.08180 3.08676 3.11509 0.00047 0.00500 -3.13057 3.13173 -0.00384 -1.04559 3.12680 1.01577 2.11119 0.00039 -2.11064 -3.13893 -0.00749 -0.03550 3.09594 3.12377 -0.01469 0.02058 -3.11789 0.05564 3.12277 -3.11189 -0.04475 -3.13497 0.01684 0.00084 -3.13054 -0.03080 -3.08750 3.10764 0.05094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000050 0.007762 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165393e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 22 24 26 26 26 27 27 27 10 11 9 38 14 21 43 25 27 24 44 23 9 10 12 13 11 14 18 28 15 29 30 31 32 33 34 17 16 19 17 20 21 35 36 37 22 26 23 24 25 23 39 25 40 41 42 45 46 47 1.5375 1.3721 1.5004 0.9943 1.265 1.3808 1.0034 1.4097 1.4831 1.3651 1.0926 1.318 1.5619 1.5674 1.5408 1.555 1.5147 1.5473 1.5281 1.1043 1.3921 1.1062 1.1023 1.1007 1.1065 1.1009 1.1051 1.4749 1.4815 1.4653 1.4474 1.4238 1.4313 1.101 1.104 1.1048 1.3865 1.5151 1.4641 1.4491 1.4215 1.4411 1.094 1.4087 1.1044 1.1019 1.1046 1.1064 1.1001 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 21 25 24 9 9 9 10 10 12 2 2 2 8 8 11 1 1 1 8 8 18 1 1 9 8 8 8 29 29 30 8 8 8 32 32 33 3 3 9 11 11 16 15 15 17 14 14 16 10 10 10 35 35 36 15 15 22 16 16 23 4 4 17 19 19 23 7 7 20 6 6 20 5 5 21 19 19 19 40 40 41 5 5 5 45 45 46 1 2 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 38 43 27 44 10 12 13 12 13 13 8 11 14 11 14 14 8 18 28 18 28 28 9 15 15 29 30 31 30 31 31 32 33 34 33 34 34 9 17 17 16 19 19 17 20 20 16 21 21 35 36 37 36 37 37 22 26 26 23 24 24 17 25 25 23 39 39 20 22 22 20 25 25 21 24 24 40 41 42 41 42 42 45 46 47 46 47 47 109.3615 108.4375 106.379 118.1019 105.1146 101.1378 113.6925 109.5013 113.675 108.2179 110.1742 107.6967 106.4863 106.0991 103.1802 118.5385 114.1698 103.4414 107.9937 103.1502 118.6976 111.1281 110.9287 110.6182 125.5537 123.7972 110.1873 109.1968 111.7873 108.5195 108.9897 108.0813 112.1704 110.4404 109.4408 108.4398 107.8704 108.3719 119.9423 125.945 113.9809 116.3457 123.5812 120.0642 122.392 118.2673 119.2843 120.8013 120.9829 118.1385 111.0335 109.9384 109.682 109.4903 108.7228 107.9085 119.5123 121.5951 118.8871 120.9717 121.5378 117.4531 120.9638 116.9035 122.1152 122.3242 120.9561 116.7189 120.3249 120.8581 118.8151 120.3409 120.9546 118.7042 113.3088 126.4015 120.1345 111.4895 110.2845 111.574 108.7629 105.833 108.7454 110.1464 109.8783 104.8539 110.1681 110.3607 111.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 38 38 38 43 43 27 27 25 25 25 44 44 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 2 2 8 8 14 14 2 2 8 8 11 11 1 1 1 8 8 8 28 28 28 1 1 9 9 3 3 9 9 11 11 19 19 11 11 16 16 15 15 20 20 15 15 17 17 14 14 16 16 15 15 26 26 15 15 15 22 22 22 16 16 24 24 16 16 23 23 4 4 17 17 19 19 39 39 6 6 20 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 10 10 10 11 11 9 9 9 21 21 25 25 27 27 27 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 8 18 28 9 15 8 11 14 17 25 21 24 45 46 47 20 25 2 11 14 2 11 14 2 11 14 1 18 28 1 18 28 1 18 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 15 1 15 1 15 3 17 3 17 3 17 35 36 37 35 36 37 35 36 37 16 19 16 19 16 21 16 21 17 20 17 20 22 26 22 26 14 21 14 21 23 24 23 24 4 25 4 25 23 39 23 39 40 41 42 40 41 42 7 22 7 22 6 25 6 25 5 24 5 24 7 20 7 20 5 21 5 -18.5835 108.0522 -134.4593 -3.4983 178.4686 169.633 -80.2442 41.7507 -179.5319 -1.0257 -140.1905 44.3714 61.4344 -60.1101 -179.8333 -0.0309 179.7551 78.7939 -33.5809 -160.8843 -43.436 -155.8108 76.8858 -167.1426 80.4825 -46.8209 31.6617 -87.8712 141.729 153.9038 34.3709 -96.0289 -83.3618 157.1053 26.7056 174.8662 -66.0323 53.5117 59.859 178.9605 -61.4955 -61.7936 57.3079 176.852 -55.0018 66.0883 -174.6864 54.4066 175.4966 -65.278 179.2473 -59.6627 59.5627 -89.0501 89.0244 24.2094 -157.7162 154.2193 -27.7062 92.8181 -83.2542 -28.3201 155.6076 -150.2277 33.7 -66.8967 54.4187 172.9185 50.2604 171.5758 -69.9243 -179.2498 -57.9344 60.5654 -174.8361 6.2496 7.3792 -171.5351 161.4241 -15.3184 -22.7804 160.4772 6.302 -176.4511 -174.7431 2.5038 176.8493 -2.2897 -2.0265 178.8345 2.4451 179.2781 -174.7748 2.0582 -1.2999 -179.0163 176.0348 -1.6816 -4.7271 176.8456 178.4459 0.0186 0.2969 -179.369 179.4593 -0.2066 -59.9458 179.1201 58.1519 120.9099 -0.0241 -120.9924 -179.8859 -0.3748 -2.0792 177.432 178.9593 -0.8315 1.1658 -178.625 3.188 178.9431 -178.3242 -2.5692 -179.5773 0.9142 0.1019 -179.4066 -1.7113 -176.8664 178.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068805 0.000000 4.660609 3.006339 0.000000 6.434752 4.665733 2.578134 0.000000 7.790467 6.501390 5.066972 2.712990 0.000000 7.326103 6.893284 6.333608 4.721253 2.710647 0.000000 6.359454 6.856988 7.130065 6.357973 5.076811 2.573869 0.000000 2.399802 2.444754 2.996158 5.380471 7.438975 7.820604 7.615486 0.000000 2.379153 1.426390 2.398067 4.324283 6.166125 6.476765 6.387124 1.536860 0.000000 1.444643 2.985974 4.434235 6.633846 8.409562 8.344759 7.655089 1.550687 2.377870 0.000000 1.387668 2.386357 3.637902 5.122241 6.412433 6.085564 5.444846 2.337678 1.499096 2.288490 0.000000 3.681403 2.757594 3.343388 5.857225 8.212000 8.933382 8.936175 1.551648 2.561836 2.511541 3.693985 0.000000 3.259199 3.789079 3.103811 5.429488 7.480366 7.964009 7.883763 1.534367 2.581696 2.580038 3.149689 2.493782 0.000000 3.698716 2.328125 1.226712 2.848665 4.867330 5.625273 6.098866 2.609445 1.515877 3.785376 2.524134 3.403101 2.998179 0.000000 2.411255 3.312102 4.146133 4.961286 5.676620 4.923056 4.102984 3.586892 2.537178 3.577104 1.352200 4.965005 4.106312 2.940848 0.000000 3.727584 3.565126 3.602375 3.702595 4.187237 3.702777 3.627227 4.192787 2.884929 4.646982 2.413439 5.416382 4.553706 2.491738 1.489966 0.000000 4.222175 3.203418 2.363651 2.421295 3.663230 4.147759 4.782696 3.854676 2.549644 4.746501 2.852429 4.828157 4.134851 1.477989 2.540081 1.403897 0.000000 2.398721 3.173575 5.334817 7.516855 9.333025 9.269273 8.507225 2.631147 3.246606 1.526908 3.285507 2.825814 3.906527 4.736862 4.548739 5.625265 5.722335 0.000000 2.959834 4.597336 5.596026 6.234209 6.494202 5.126368 3.560084 4.751964 3.912251 4.357660 2.505936 6.182662 5.180083 4.403523 1.473746 2.553126 3.851318 5.237613 0.000000 4.904471 4.833655 4.757475 4.150902 3.665644 2.422803 2.380552 5.590102 4.281556 5.963114 3.690926 6.816621 5.862918 3.763847 2.500396 1.404393 2.404156 6.906415 2.900445 0.000000 5.622448 4.276172 2.818830 1.364691 2.386684 3.638043 5.026338 5.059753 3.815872 6.089502 4.251643 5.844884 5.193785 2.480822 3.824924 2.444863 1.400629 7.030313 4.990933 2.786708 0.000000 4.297164 5.586209 6.352008 6.478468 6.163971 4.314419 2.334719 5.963486 4.976822 5.684656 3.698651 7.381534 6.306657 5.180745 2.443710 2.879860 4.279473 6.540182 1.343987 2.532430 5.138809 0.000000 5.171220 5.733612 6.073082 5.627483 4.863121 2.841687 1.225106 6.395426 5.193515 6.442749 4.227284 7.731857 6.690453 4.990681 2.882484 2.499763 3.768055 7.332084 2.477345 1.478136 4.263713 1.479681 0.000000 6.152489 5.600899 5.003157 3.639268 2.387297 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3.695433 5.219497 5.180806 4.911881 4.664611 5.210306 6.569768 4.950945 4.784163 3.907631 3.337872 4.810218 4.683599 5.451930 3.216586 4.749001 4.700849 0.000000 5.095135 6.477515 7.543234 7.580307 7.162610 4.859091 2.613602 7.053122 6.017599 6.625085 4.671268 8.457030 7.315136 6.331606 3.468876 3.984739 5.429478 7.243466 2.163244 3.474275 6.210313 1.094037 2.166012 4.653563 5.901692 2.709102 7.589621 7.037044 9.181056 8.877905 8.561471 6.508951 7.787367 8.138481 7.096071 7.054375 8.333706 6.201342 0.000000 2.533114 5.289681 6.501607 7.791225 8.481863 7.160088 5.593128 4.805164 4.510668 3.921172 3.047446 6.273902 4.942003 5.436111 2.924194 4.312761 5.373729 4.708835 2.177438 4.925589 6.670060 3.242941 4.512738 6.348697 7.089935 1.104442 9.374384 3.952188 6.674805 6.945627 6.558258 4.128302 5.770546 5.439739 5.047086 4.397365 5.683058 5.583541 3.486647 0.000000 3.875438 6.100624 7.625920 8.441277 8.670846 6.829554 4.830888 6.226878 5.617554 5.348554 4.110391 7.641096 6.553597 6.437326 3.508037 4.713122 6.030385 5.833589 2.160344 4.884341 7.177988 2.573183 4.014253 6.287937 7.293864 1.101865 9.313293 5.555989 8.153755 8.300198 7.750876 5.769628 7.305385 7.147182 5.939462 5.388835 6.887007 6.160909 2.310414 1.793535 0.000000 2.520143 4.662281 6.674916 7.836398 8.517670 7.174556 5.588680 4.907092 4.396482 3.880455 2.998664 6.187758 5.556691 5.511553 2.913806 4.317179 5.408425 4.126685 2.178642 4.925947 6.707472 3.244471 4.509875 6.362027 7.111467 1.104638 9.244196 4.258414 6.692324 6.949588 6.169155 5.010577 6.388674 6.122444 4.182992 3.687312 5.198807 4.868072 3.489815 1.762311 1.793498 0.000000 7.412258 5.628936 3.732768 1.003420 1.976469 4.630069 6.529730 6.506103 5.355531 7.743672 6.087599 6.837450 6.606404 3.887595 5.759544 4.390597 3.249135 8.546442 6.938321 4.559397 1.922193 7.002174 5.983993 3.733032 2.327090 8.327935 3.185432 8.508451 7.833745 6.170603 7.022146 6.697916 5.904198 7.614912 8.021488 9.369990 9.088816 5.037352 8.022608 8.561926 9.096045 8.604657 0.000000 7.183827 7.064200 7.030931 5.629880 4.007121 1.092566 1.420839 8.119329 6.700096 8.441317 6.066007 9.254655 8.287772 6.098222 4.738321 3.812088 4.652831 9.198104 4.613019 2.390065 4.408366 3.543289 2.150531 1.958357 3.280074 5.998243 4.012422 9.093040 10.218710 9.220404 9.361974 7.685855 8.234897 9.341349 8.761074 9.441765 10.190779 6.376212 3.973348 6.629229 6.089436 6.636357 5.580684 0.000000 8.786822 7.051091 6.506885 4.013275 2.134002 3.353598 5.511901 8.658582 7.184151 9.508316 7.439900 9.171211 9.075448 6.105396 6.634420 5.240064 4.907109 10.043000 7.332273 4.590393 3.758375 6.859530 5.553397 3.355649 2.789567 8.808842 1.106369 10.403349 10.260279 8.766872 9.074896 8.968816 8.650074 10.166375 9.312604 10.643999 10.791002 6.140243 7.637344 9.408177 9.281912 9.073541 3.412894 4.299240 0.000000 9.023010 7.856572 7.083599 4.659235 2.125853 2.273382 4.656469 9.154158 7.696424 9.929789 7.692070 9.899817 9.341212 6.595487 6.672981 5.282682 5.229733 10.648420 7.143930 4.289240 4.128146 6.428130 5.002044 2.874515 2.773215 8.646616 1.100060 10.711426 10.951310 9.533285 9.954646 9.035670 8.936297 10.436029 10.045387 11.165577 11.476913 7.015851 7.083165 9.202595 8.983209 9.115365 4.052171 3.261935 1.809259 0.000000 9.825690 8.246479 7.031788 4.318612 2.060652 3.917725 6.344416 9.512251 8.140907 10.508517 8.455844 10.023078 9.670706 6.850395 7.654450 6.184920 5.705175 11.222462 8.382845 5.508909 4.352284 7.870274 6.492768 4.099350 3.349944 9.894641 1.100076 11.312872 11.069345 9.479778 10.081673 9.535160 9.092013 10.736574 10.587564 11.879324 11.929139 7.423345 8.638912 10.368505 10.366761 10.292388 3.439796 4.977788 1.811392 1.816625 0.000000 0.3142111 0.1534095 0.1106727 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= 301 301 301 302 302 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17600 LenP2D= 55019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.50D-05 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= 300 301 301 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.51809603602 -1298.61110434394 -0.093008307922 -1298.34859433393 0.262510010010 -1298.19931397398 0.149280359953 -1298.97826066924 -0.778946695260 -1298.95061640846 0.027644260772 -1299.00227142393 -0.051655015464 -1299.03692646462 -0.034655040697 -1299.03732505968 -0.000398595059 -1299.03758505402 -0.000259994337 -1299.03761835486 -0.000033300836 -1299.03762211378 -0.000003758925 -1299.03785954578 -0.000237431997 -1299.03787339494 -0.000013849161 -1299.03786942135 0.000003973588 -1299.03787369499 -0.000004273639 -1299.03787385104 -0.000000156049 -1299.03787385411 -0.000000003066 -1299.03787385509 -0.000000000981 -1299.03787385520 -0.000000000117 -1299.03787385523 -0.000000000024 -1299.03787385505 0.000000000175 -1299.03787386 22 1.294988799453e+03 -8.369391047452e+03 3.109205475240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 1.32759590e+00 -8.80586336e-02 6.78404809e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023938983 -0.013962183 -0.000974715 0.021854476 0.011513818 0.028459014 0.018832160 0.050581702 -0.013057460 0.021240416 0.008088636 0.002129689 -0.013030098 0.021788418 -0.032452167 -0.014058319 0.040504985 -0.000960740 -0.088088270 -0.036681163 0.007067904 0.025931909 0.026478511 0.019242634 -0.007439573 -0.012149667 -0.029328839 0.031712088 0.011844692 -0.000921662 0.015808989 -0.008489600 -0.005988767 -0.004823318 0.009645542 -0.002325122 -0.004251248 -0.007859156 -0.002376345 -0.021199712 -0.030961226 -0.004155790 -0.030589285 -0.008022277 -0.001104536 0.002478977 -0.015465173 0.001317249 0.032041919 0.011421407 0.006205912 0.002476073 -0.006111090 0.005550424 0.026678573 0.009717184 0.000199551 0.011216356 -0.028482869 -0.000020019 -0.005430155 0.002845433 -0.002196639 -0.034630260 0.006287967 0.000802743 0.084307719 0.022346998 -0.006618843 -0.014816412 -0.004389508 -0.001471351 -0.001302120 -0.017176438 0.005879508 0.001446294 -0.003691957 0.000060236 -0.011777687 0.003298474 0.019868217 0.001552272 -0.003073953 -0.006497738 0.005599759 -0.001930322 -0.003886744 -0.003852612 0.003450955 -0.002383795 -0.001907808 -0.003405070 0.003458621 -0.004665192 -0.005298307 -0.005043243 -0.003662450 0.004097096 0.002590017 0.006249281 -0.001165324 -0.000149303 -0.004287683 0.005894988 0.002435828 0.002905085 -0.006490694 -0.002585734 0.003552387 0.003890239 -0.000995391 -0.013438766 -0.004726719 0.011716689 -0.002284107 -0.005180637 -0.000128801 0.007390154 0.003247978 -0.000803781 -0.006320978 -0.003170070 -0.000116465 0.007655625 0.002625442 0.001462692 -0.021296369 0.007313515 -0.004180961 0.006223629 -0.040157129 0.002710683 0.005675001 0.004217095 0.007885989 -0.002000362 -0.005198013 0.005223189 -0.003737375 0.002137471 -0.003541838 0.088088270 0.017291548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.08868568693 -1299.08869679543 -0.000011108496 -1299.08869360480 0.000003190629 -1299.08869517628 -0.000001571481 -1299.08917021186 -0.000475035575 -1299.08917455724 -0.000004345386 -1299.08915343044 0.000021126799 -1299.08917677867 -0.000023348228 -1299.08917781075 -0.000001032075 -1299.08917781163 -0.000000000885 -1299.08917781263 -0.000000001000 -1299.08917781276 -0.000000000132 -1299.08917781275 0.000000000016 -1299.08917781277 -0.000000000028 -1299.08917781 14 1.293089478851e+03 -8.293837131615e+03 3.072700752796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13242 0.85919 0.95445 0.91451 0.98129 1.18261 1.23974 0.16930 0.35010 0.43773 1.13240 0.85933 0.94749 0.94186 1.10281 1.34471 0.96815 0.33857 0.52589 0.27615 1.13255 0.85910 0.97822 0.87167 1.33852 1.05656 0.96569 0.39358 0.22477 0.32738 1.13233 0.85936 0.95473 0.90042 1.15720 1.01627 1.27497 0.31384 0.25235 0.49701 1.13229 0.85949 0.93468 0.91348 1.04626 1.17344 1.21523 0.24317 0.39452 0.42306 1.13231 0.85941 0.94515 0.90840 1.08117 1.14420 1.22144 0.31995 0.30370 0.49519 1.13245 0.85927 0.95687 0.90474 1.04642 1.26717 1.07651 0.23874 0.44505 0.43196 1.17437 0.81392 0.72503 0.51093 0.83093 0.86658 0.87615 0.02787 -0.03754 -0.06048 1.17444 0.81358 0.72724 0.68900 0.92482 0.88880 0.71088 0.16731 0.01099 0.01261 1.17459 0.81380 0.75358 0.59639 0.77126 0.78143 0.94881 0.04520 0.07801 0.10034 1.17449 0.81347 0.77351 0.36557 0.85219 0.89767 0.75603 -0.09412 0.09493 0.17682 1.17420 0.81426 0.72182 0.73500 0.90506 0.88470 0.93319 0.20381 0.18557 0.21845 1.17422 0.81422 0.72078 0.73135 0.92999 0.94122 0.84398 0.21947 0.25553 0.12780 1.17454 0.81363 0.77706 0.37870 0.91776 0.84857 0.72453 0.19112 0.07564 0.17067 1.17421 0.81379 0.73467 0.52583 0.89228 0.90779 0.84866 -0.05937 -0.17641 0.24860 1.17435 0.81365 0.74548 0.52662 0.91520 0.91254 0.76383 -0.10621 -0.27832 0.19030 1.17419 0.81380 0.73132 0.49829 0.89025 0.89441 0.86837 0.00631 -0.27920 0.27335 1.17420 0.81430 0.72458 0.70521 0.91929 0.93205 0.87918 0.21247 0.21068 0.15076 1.17446 0.81377 0.76178 0.40334 0.93661 0.89905 0.71711 -0.06466 -0.27703 0.19366 1.17418 0.81382 0.73540 0.51309 0.90508 0.90366 0.84832 -0.21617 0.00736 0.27611 1.17442 0.81374 0.76964 0.38115 0.95698 0.78560 0.79104 0.25097 0.00928 0.18496 1.17432 0.81395 0.74668 0.58906 0.90707 0.93884 0.79252 0.17835 0.24570 0.25608 1.17452 0.81374 0.78255 0.33383 0.86643 0.92558 0.71485 0.04226 0.07216 0.17837 1.17440 0.81377 0.76806 0.34088 0.82953 0.92640 0.78638 0.01881 0.13356 0.19352 1.17424 0.81393 0.75031 0.35122 0.82155 0.86919 0.90029 0.01335 0.09305 0.24881 1.17417 0.81425 0.72358 0.74043 0.90773 0.90078 0.93086 0.18870 0.20233 0.23058 1.17438 0.81430 0.75016 0.69510 0.77574 0.99782 0.84973 0.10861 0.20675 0.13867 0.51764 0.24236 0.51090 0.28775 0.50639 0.22907 0.50985 0.23636 0.51131 0.25927 0.50738 0.21182 0.51097 0.27270 0.50543 0.22044 0.50836 0.26264 0.50739 0.26580 0.48031 0.15201 0.51113 0.22176 0.50569 0.24843 0.51309 0.24744 0.50538 0.25134 0.46419 0.14757 0.41996 0.19291 0.51241 0.27248 0.50612 0.20581 0.51379 0.25432 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.221346 -0.437361 -0.148042 -0.358494 -0.335618 -0.410920 -0.359194 0.272244 -0.119683 -0.063418 0.189449 -0.776073 -0.758556 -0.072232 0.089946 0.342570 0.128910 -0.722708 0.441896 0.039165 -0.117776 -0.642569 0.095716 0.014684 -0.035939 -0.813418 -0.511266 0.239996 0.201349 0.264545 0.253790 0.229425 0.280801 0.216327 0.274130 0.228998 0.226808 0.367680 0.267106 0.245877 0.239473 0.243278 0.388243 0.387134 0.215110 0.288070 0.231892 0.00000 1.55830232e+00 -2.54854058e-01 6.41280890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9608 -0.6478 1.6300 4.3318 -140.9272 -166.2783 -155.2722 -20.5273 -9.3957 5.5959 13.2320 -12.1191 -1.1129 -20.5273 -9.3957 5.5959 23.0157 -55.9553 -2.9043 -21.9409 74.3121 16.2067 -18.8306 -2.9146 8.9121 -19.0762 -7440.6919 -3757.4819 -609.1139 -314.9550 -63.1343 -230.0943 55.3927 121.4397 19.1321 -1959.7762 -1432.6814 -747.5638 58.4384 22.6113 -6.2141 0 -1299.0891778 5.131E-9 5.723E-5 9.8376753,-9.0102278,-0.8274475,-15.2615772,-6.985501,4.1603784 C01 [X(C20H20O7)] 1.5583023 -0.2548541 0.6412809 @ -0.000097243 -0.000047862 -0.000031173 0.000069262 0.000009407 0.000148852 -0.000042901 0.000015218 0.000084924 0.000027001 -0.000095565 -0.000020753 0.000002025 0.000024202 -0.000178887 0.000027789 0.000078218 0.000049931 -0.000022389 0.000174993 0.000030161 -0.000065357 -0.000083538 -0.000000804 -0.000016644 0.000055476 -0.000118029 0.000069726 0.000152558 0.000034770 0.000019436 -0.000078716 0.000023383 0.000034777 0.000034670 0.000028484 -0.000019082 0.000017158 0.000003905 0.000118923 -0.000038093 -0.000187209 -0.000004699 0.000038113 -0.000006828 0.000067306 0.000023113 0.000004260 -0.000086217 -0.000080868 0.000047633 0.000013752 0.000027723 -0.000020431 -0.000074806 -0.000033267 -0.000000298 0.000002066 -0.000026292 -0.000009576 0.000114765 0.000220635 0.000026430 0.000099766 0.000016075 0.000007089 -0.000031096 -0.000017945 -0.000013105 -0.000112352 0.000022391 -0.000020354 0.000038104 -0.000024641 0.000061252 0.000053432 0.000042454 -0.000022319 -0.000085115 -0.000058903 0.000127236 0.000017739 -0.000008028 0.000005932 0.000005450 -0.000007349 -0.000017430 -0.000000806 0.000009665 -0.000007845 -0.000016839 -0.000001456 0.000001534 0.000001596 -0.000000332 -0.000011992 -0.000004200 0.000001636 -0.000012867 0.000003282 -0.000001555 0.000011558 -0.000003275 0.000002046 0.000007096 -0.000000092 -0.000023168 0.000000341 -0.000007614 -0.000002688 0.000001606 -0.000028272 0.000018662 -0.000009026 -0.000025357 -0.000005845 0.000006371 -0.000010550 -0.000007140 0.000007960 -0.000002733 -0.000027598 0.000012843 -0.000003917 -0.000011098 0.000014264 0.000008883 -0.000060939 -0.000003519 -0.000044083 -0.000190233 -0.000028580 0.000016898 -0.000002556 0.000009261 -0.000000284 -0.000037226 -0.000032770 -0.000006054 -0.000011515 -0.000003280 352.20979999999975 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000168617 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14353.inp" -scrdir="/scratch/" chk=000168617-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 000168617 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000070 0.017931 0.004430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2628.9576563343 310 728 310 98 98 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 47 47 47 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 0 352.20979999999975 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087419 0.000000 4.659360 3.188687 0.000000 6.495130 4.715569 2.753835 0.000000 7.866487 6.487559 5.154047 2.605771 0.000000 7.384746 6.892705 6.525157 4.801142 2.947816 0.000000 6.519396 6.901678 7.293746 6.390227 5.191536 2.446771 0.000000 2.437377 2.472986 2.998493 5.505336 7.545596 7.992306 7.843978 0.000000 2.375016 1.500441 2.438865 4.383526 6.199714 6.546715 6.506145 1.561908 0.000000 1.537482 2.989960 4.464964 6.761565 8.542192 8.509023 7.909404 1.567366 2.417019 0.000000 1.372111 2.415686 3.684336 5.197764 6.499268 6.153949 5.587055 2.410959 1.514691 2.375987 0.000000 3.806087 2.838909 3.253985 5.848977 8.165400 9.012705 9.102523 1.540752 2.597592 2.601915 3.787406 0.000000 3.117615 3.835903 3.094916 5.643026 7.644727 8.142104 8.047870 1.554986 2.545408 2.529531 3.081551 2.538589 0.000000 3.718985 2.435750 1.264990 2.903854 4.888122 5.726521 6.216246 2.672583 1.547259 3.865602 2.570497 3.390527 3.036936 0.000000 2.458063 3.274479 4.230374 5.011020 5.753317 4.934799 4.197359 3.728815 2.564797 3.730208 1.392125 5.075892 4.163798 2.996808 0.000000 3.750800 3.514048 3.709678 3.745517 4.272067 3.746147 3.708754 4.313480 2.897740 4.768599 2.441994 5.465408 4.648319 2.540988 1.481483 0.000000 4.232818 3.163186 2.442547 2.447213 3.713751 4.254805 4.891107 3.928848 2.534649 4.829927 2.877982 4.800648 4.226453 1.474923 2.566544 1.447389 0.000000 2.480019 3.128631 5.402527 7.578038 9.356312 9.293398 8.624073 2.663068 3.281379 1.528105 3.320761 3.031643 3.923644 4.803347 4.581686 5.628925 5.720055 0.000000 3.004941 4.500273 5.679780 6.285323 6.603147 5.121287 3.670803 4.895028 3.922639 4.510517 2.518248 6.303083 5.254464 4.456846 1.465270 2.552801 3.890275 5.231239 0.000000 4.943772 4.790175 4.894458 4.199218 3.799474 2.441722 2.414396 5.732265 4.315701 6.104462 3.734220 6.881823 5.986077 3.832139 2.493969 1.423796 2.477533 6.911638 2.890388 0.000000 5.663995 4.279042 2.976300 1.380788 2.365074 3.705884 5.053235 5.181809 3.852699 6.211787 4.306446 5.847999 5.370545 2.529334 3.849518 2.469329 1.431309 7.061627 5.018926 2.819273 0.000000 4.385911 5.518700 6.465796 6.519430 6.275002 4.256907 2.400503 6.142700 5.021749 5.877472 3.756540 7.521616 6.427200 5.254203 2.463893 2.891754 4.337122 6.569186 1.386452 2.500910 5.158314 0.000000 5.222049 5.679767 6.186380 5.661042 5.003291 2.816380 1.317974 6.539446 5.224883 6.595164 4.269408 7.817904 6.785267 5.049997 2.879433 2.513243 3.828348 7.338218 2.477084 1.464122 4.281820 1.441148 0.000000 6.238798 5.609137 5.185897 3.685320 2.515627 1.365150 2.801895 6.666360 5.218864 7.264987 4.948271 7.656142 6.851136 4.362736 3.842412 2.507061 2.890094 8.075570 4.337079 1.449074 2.452624 3.805629 2.489919 0.000000 6.519609 5.370609 4.386911 2.388178 1.409689 2.413747 4.210070 6.419379 5.014004 7.290760 5.157236 7.193487 6.581537 3.843050 4.350755 2.870502 2.496490 8.115517 5.205550 2.458632 1.421470 4.957975 3.777263 1.408651 0.000000 2.793929 5.076527 6.603339 7.607161 8.101767 6.590624 4.898745 5.127557 4.539984 4.292917 3.032264 6.543191 5.504605 5.431257 2.601665 3.952883 5.165659 4.862062 1.515081 4.405238 6.407267 2.499449 3.849657 5.851101 6.698986 0.000000 8.894933 7.414194 6.478677 3.892724 1.483110 2.958481 5.339047 8.754844 7.324888 9.654034 7.532756 9.355259 8.983285 6.130454 6.670654 5.220906 4.883322 10.341929 7.348292 4.483133 3.629410 6.819383 5.448622 3.089503 2.481224 8.857442 0.000000 2.087070 4.071719 5.120963 7.526626 9.304070 9.205396 8.494088 2.218985 3.320854 1.104301 3.133030 3.167820 2.556266 4.631376 4.392617 5.501577 5.608244 2.181775 5.001939 6.798022 6.985651 6.375210 7.194338 7.988741 8.052874 4.569175 10.473035 0.000000 4.280286 3.854167 4.170895 6.848494 9.192892 10.011621 10.002160 2.184928 3.547485 2.855481 4.544435 1.106196 2.796668 4.387050 5.891079 6.411370 5.808533 3.197029 7.018135 7.834835 6.873382 8.297242 8.701448 8.659203 8.222016 7.072976 10.416352 3.072829 0.000000 4.565266 3.200654 2.616740 5.211712 7.672851 8.855784 9.232042 2.169278 2.885250 3.542044 4.272536 1.102265 2.742937 3.144474 5.419345 5.526652 4.605102 4.098573 6.762588 6.904185 5.441675 7.880944 7.991538 7.490926 6.844129 7.199128 8.906524 4.077819 1.792550 0.000000 4.027164 2.459129 3.741165 6.059402 8.315142 9.129245 9.203182 2.201006 2.827048 2.890395 3.998583 1.100718 3.511736 3.735575 5.250157 5.638834 5.023259 2.782045 6.443534 7.019616 6.043645 7.640764 7.935112 7.790861 7.345894 6.673377 9.387127 3.654857 1.796570 1.783169 0.000000 2.808430 4.212083 3.561080 5.780008 7.477682 7.639970 7.348209 2.222826 2.776131 2.748608 2.776308 3.517787 1.106518 3.225630 3.634030 4.233888 4.095128 4.268550 4.550015 5.466488 5.287958 5.678586 6.111666 6.422091 6.340596 4.778017 8.801331 2.653696 3.812279 3.773043 4.387076 0.000000 4.011783 4.104659 2.421735 4.971328 7.103538 7.953416 8.180266 2.196719 2.838383 3.499285 3.658974 2.784521 1.100876 2.757552 4.568814 4.709858 3.994073 4.800391 5.789736 5.999169 4.914564 6.833666 6.971999 6.652324 6.185007 6.265192 8.499820 3.639903 3.155464 2.531131 3.788607 1.790789 0.000000 3.684838 4.645977 4.026201 6.655708 8.717064 9.223162 9.044888 2.187067 3.504778 2.797595 3.972390 2.770121 1.105147 4.104348 5.120687 5.720770 5.329921 4.073854 6.091115 7.050869 6.456142 7.315379 7.779288 7.943597 7.677339 6.126918 10.070714 2.440139 2.570458 3.076834 3.799655 1.787803 1.788911 0.000000 2.786834 2.412666 5.159425 7.086626 8.811071 8.811351 8.266359 2.881002 3.040853 2.180590 3.237328 3.104442 4.351705 4.500307 4.383472 5.270989 5.316171 1.100989 5.123846 6.513781 6.583297 6.371878 7.010945 7.602789 7.604933 4.972908 9.703314 3.100237 3.556475 4.056064 2.539179 4.731362 5.073661 4.706521 0.000000 2.666720 3.959702 6.351311 8.420151 10.019788 9.658457 8.717132 3.584793 4.090426 2.168966 3.753162 4.112046 4.683689 5.637473 4.857589 6.077322 6.396645 1.103970 5.202750 7.254869 7.776904 6.526496 7.469145 8.518252 8.720979 4.538389 10.948370 2.507965 4.188616 5.182263 3.877776 4.834759 5.649531 4.773733 1.800555 0.000000 3.446845 3.753902 5.753771 8.105286 10.071226 10.226787 9.671626 3.004650 3.944377 2.166299 4.254324 2.871241 4.175180 5.373518 5.576566 6.538000 6.458131 1.104788 6.299167 7.868507 7.746026 7.644971 8.376673 8.970296 8.892196 5.921460 11.098676 2.521285 2.709602 3.962513 2.591427 4.721155 4.996974 4.088939 1.792655 1.785886 0.000000 3.685299 0.994339 3.311033 4.206799 5.752868 6.156210 6.322337 3.332887 2.045421 3.876489 2.752091 3.728213 4.545658 2.458212 3.193301 3.104405 2.751528 4.020095 4.406668 4.221733 3.695434 5.219497 5.180806 4.911882 4.664611 5.210306 6.569768 4.950946 4.784162 3.907631 3.337872 4.810218 4.683600 5.451930 3.216586 4.749000 4.700848 0.000000 5.095135 6.477516 7.543235 7.580308 7.162610 4.859091 2.613602 7.053122 6.017599 6.625085 4.671268 8.457030 7.315137 6.331607 3.468876 3.984740 5.429478 7.243466 2.163244 3.474275 6.210314 1.094038 2.166013 4.653563 5.901692 2.709102 7.589620 7.037044 9.181056 8.877905 8.561471 6.508951 7.787368 8.138482 7.096071 7.054375 8.333706 6.201343 0.000000 2.533114 5.289681 6.501608 7.791226 8.481863 7.160088 5.593128 4.805165 4.510668 3.921172 3.047447 6.273902 4.942003 5.436112 2.924194 4.312762 5.373730 4.708835 2.177439 4.925589 6.670060 3.242941 4.512738 6.348697 7.089936 1.104443 9.374384 3.952188 6.674805 6.945627 6.558258 4.128303 5.770546 5.439739 5.047087 4.397365 5.683057 5.583541 3.486647 0.000000 3.875438 6.100624 7.625920 8.441277 8.670846 6.829554 4.830887 6.226878 5.617554 5.348553 4.110391 7.641095 6.553597 6.437326 3.508036 4.713122 6.030385 5.833588 2.160344 4.884341 7.177988 2.573184 4.014253 6.287937 7.293864 1.101865 9.313292 5.555989 8.153754 8.300197 7.750876 5.769628 7.305385 7.147182 5.939462 5.388834 6.887006 6.160909 2.310414 1.793535 0.000000 2.520143 4.662281 6.674917 7.836398 8.517669 7.174556 5.588680 4.907092 4.396482 3.880456 2.998665 6.187758 5.556691 5.511554 2.913806 4.317179 5.408425 4.126686 2.178642 4.925947 6.707472 3.244471 4.509875 6.362027 7.111467 1.104637 9.244196 4.258415 6.692324 6.949588 6.169156 5.010578 6.388674 6.122445 4.182992 3.687312 5.198807 4.868073 3.489815 1.762311 1.793497 0.000000 7.412259 5.628935 3.732768 1.003420 1.976469 4.630070 6.529731 6.506102 5.355531 7.743671 6.087599 6.837449 6.606403 3.887595 5.759544 4.390597 3.249134 8.546442 6.938321 4.559397 1.922193 7.002174 5.983993 3.733033 2.327089 8.327935 3.185433 8.508451 7.833745 6.170603 7.022145 6.697915 5.904197 7.614912 8.021488 9.369989 9.088815 5.037353 8.022608 8.561927 9.096045 8.604657 0.000000 7.183827 7.064201 7.030932 5.629881 4.007121 1.092566 1.420839 8.119329 6.700096 8.441317 6.066007 9.254655 8.287771 6.098222 4.738321 3.812088 4.652832 9.198105 4.613019 2.390065 4.408367 3.543289 2.150530 1.958357 3.280074 5.998243 4.012422 9.093040 10.218710 9.220405 9.361974 7.685855 8.234897 9.341349 8.761074 9.441765 10.190779 6.376213 3.973348 6.629230 6.089436 6.636357 5.580684 0.000000 8.786823 7.051092 6.506886 4.013275 2.134003 3.353599 5.511901 8.658582 7.184151 9.508316 7.439900 9.171212 9.075448 6.105396 6.634420 5.240064 4.907109 10.043001 7.332273 4.590393 3.758376 6.859530 5.553398 3.355649 2.789568 8.808843 1.106369 10.403350 10.260279 8.766873 9.074897 8.968817 8.650074 10.166375 9.312605 10.643999 10.791002 6.140244 7.637344 9.408178 9.281912 9.073541 3.412896 4.299240 0.000000 9.023010 7.856572 7.083599 4.659235 2.125853 2.273382 4.656469 9.154157 7.696424 9.929788 7.692069 9.899817 9.341212 6.595487 6.672981 5.282682 5.229732 10.648420 7.143930 4.289239 4.128146 6.428130 5.002043 2.874514 2.773215 8.646616 1.100060 10.711426 10.951309 9.533285 9.954646 9.035669 8.936296 10.436029 10.045387 11.165576 11.476912 7.015851 7.083165 9.202595 8.983209 9.115365 4.052171 3.261935 1.809259 0.000000 9.825691 8.246479 7.031788 4.318612 2.060653 3.917725 6.344416 9.512250 8.140906 10.508516 8.455844 10.023078 9.670705 6.850394 7.654450 6.184920 5.705174 11.222462 8.382844 5.508909 4.352283 7.870273 6.492768 4.099350 3.349944 9.894641 1.100076 11.312872 11.069344 9.479778 10.081672 9.535160 9.092013 10.736574 10.587564 11.879324 11.929138 7.423345 8.638912 10.368506 10.366761 10.292388 3.439796 4.977788 1.811392 1.816625 0.000000 C20H20O7 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 0 352.20979999999975 AuxInfo=1/0/N:26,18,12,13,27,22,19,10,23,15,20,16,17,24,21,25,14,11,8,9,7,6,4,3,2,5,1/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.1/rA:47OOO1OOOO1CCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s1s9;s8;s8;s3s9;s11;s15;s14s16;s10;s15;s16;s4s17;s19;s7s20s22;s6s20;s5s21s24;s19;s5;s10;s12;s12;s12;s13;s13;s13;s18;s18;s18;s2;s22;s26;s26;s26;s4;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142110 0.1534095 0.1106727 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= 20503 NPrTT= 105738 LenC2= 17600 LenP2D= 55019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.50D-05 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= 300 300 301 301 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.58548157571 -1298.63306580090 -0.047584225189 -1298.36614778308 0.266918017824 -1298.43446268203 -0.068314898953 -1299.02114880530 -0.586686123268 -1299.03619618654 -0.015047381246 -1299.08301849477 -0.046822308223 -1299.08820398994 -0.005185495169 -1299.08870263359 -0.000498643651 -1299.08879738030 -0.000094746713 -1299.08882379783 -0.000026417529 -1299.08882588002 -0.000002082188 -1299.08920696107 -0.000381081048 -1299.08921448630 -0.000007525238 -1299.08919204360 0.000022442703 -1299.08921684377 -0.000024800169 -1299.08921816251 -0.000001318738 -1299.08921818303 -0.000000020523 -1299.08921818395 -0.000000000923 -1299.08921818396 -0.000000000011 -1299.08921818402 -0.000000000053 -1299.08921818395 0.000000000071 -1299.08921818 22 1.293089304246e+03 -8.293836669735e+03 3.072700490971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 1.94D+03 2.37D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.11D+03 3.82D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 3.20D+00 1.01D-01. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.48D-03 2.69D-03. 103 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.63D-07 3.59D-05. 20 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 3.68D-11 4.34D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.23D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.287 16.337 284.235 1.683 0.024 139.911 952.112 164.502 651.131 0.341 10.092 243.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10223.100S Fri Sep 8 19:25:56 2017 -18.83432 -18.80760 -18.80210 -18.79590 -18.77631 -18.75874 -18.75856 -10.00341 -9.99753 -9.99345 -9.99253 -9.98977 -9.98861 -9.98292 -9.97184 -9.95566 -9.94945 -9.94875 -9.94463 -9.94427 -9.93286 -9.93144 -9.91178 -9.90289 -9.90211 -9.89586 -9.88819 -1.01781 -1.00164 -0.97824 -0.96590 -0.96211 -0.94545 -0.93182 -0.81970 -0.77538 -0.76918 -0.74864 -0.71145 -0.70615 -0.68321 -0.66725 -0.65466 -0.63572 -0.62948 -0.60492 -0.60245 -0.57683 -0.56373 -0.55623 -0.53317 -0.51864 -0.50187 -0.49271 -0.47848 -0.47372 -0.46280 -0.45229 -0.43842 -0.43023 -0.42397 -0.42191 -0.41701 -0.40895 -0.40336 -0.39665 -0.39235 -0.38777 -0.38315 -0.37772 -0.37302 -0.36838 -0.36590 -0.36086 -0.35623 -0.35350 -0.34913 -0.34246 -0.33790 -0.33539 -0.33206 -0.32830 -0.32383 -0.32030 -0.31489 -0.31216 -0.30779 -0.30196 -0.29676 -0.29133 -0.27127 -0.26161 -0.25873 -0.22287 -0.21816 -0.21194 -0.20287 -0.19080 -0.12780 -0.09830 -0.04925 -0.03063 0.00055 0.01162 0.01531 0.03569 0.05048 0.07651 0.07953 0.08346 0.08587 0.09123 0.09484 0.10108 0.10421 0.10986 0.11751 0.12468 0.12731 0.13120 0.13318 0.13919 0.14652 0.14781 0.15181 0.15319 0.16171 0.16533 0.16745 0.16872 0.17635 0.17806 0.18031 0.18699 0.19038 0.19310 0.19793 0.20043 0.21006 0.21766 0.22099 0.22578 0.22854 0.23098 0.23791 0.23978 0.24173 0.24609 0.25096 0.25629 0.26167 0.26414 0.27579 0.27887 0.28460 0.28913 0.29123 0.29958 0.30477 0.30746 0.31701 0.32061 0.32669 0.33696 0.34030 0.34413 0.34963 0.35145 0.35890 0.36165 0.37059 0.37433 0.37929 0.38096 0.38844 0.39267 0.39660 0.40661 0.41189 0.41755 0.42707 0.43517 0.43983 0.44524 0.45196 0.45618 0.46203 0.46765 0.48233 0.49032 0.49420 0.49983 0.50900 0.51616 0.52199 0.53244 0.53571 0.54049 0.54689 0.56109 0.57472 0.58271 0.59271 0.59600 0.59822 0.62419 0.63088 0.65141 0.65717 0.67871 0.68823 0.70500 0.71635 0.72378 0.73647 0.75237 0.76823 0.77259 0.77454 0.80120 0.80709 0.81191 0.84414 0.84818 0.85881 0.86393 0.86558 0.88207 0.88618 0.90492 0.90870 0.91362 0.92316 0.93313 0.94536 0.94827 0.96577 0.98513 0.99779 1.00176 1.01180 1.03019 1.03457 1.03895 1.05177 1.06095 1.07347 1.08045 1.08782 1.09288 1.09836 1.11037 1.11362 1.12903 1.13251 1.14163 1.14220 1.16034 1.17296 1.17346 1.18255 1.19051 1.20204 1.21089 1.22547 1.23140 1.24824 1.26649 1.27556 1.28718 1.30077 1.34244 1.36392 1.37706 1.39283 1.43179 1.69134 1.71718 1.72143 1.75937 1.78163 1.83222 1.83838 22.24904 22.47163 22.48852 22.51382 22.52694 22.56997 22.58321 22.60624 22.61891 22.62402 22.63482 22.63883 22.64943 22.66109 22.70129 22.71704 22.72056 22.75189 22.77540 22.80488 41.51266 41.53276 41.53829 41.54460 41.55951 41.56620 41.57009 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.221359 -0.437305 -0.148020 -0.358490 -0.335562 -0.410917 -0.359202 0.272087 -0.119984 -0.063402 0.189657 -0.775985 -0.758511 -0.072164 0.089952 0.342479 0.128995 -0.722710 0.441947 0.038920 -0.117654 -0.642566 0.095825 0.014716 -0.036077 -0.813410 -0.511294 0.240011 0.201339 0.264518 0.253771 0.229431 0.280796 0.216326 0.274134 0.229005 0.226822 0.367679 0.267105 0.245879 0.239472 0.243276 0.388244 0.387135 0.215124 0.288073 0.231895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.221359 -0.069626 -0.148020 0.029754 -0.335562 -0.023782 -0.359202 0.272087 -0.119984 0.176609 0.189657 -0.056357 -0.031958 -0.072164 0.089952 0.342479 0.128995 0.007250 0.441947 0.038920 -0.117654 -0.375462 0.095825 0.014716 -0.036077 -0.084783 0.223798 0.00000 -1.54118952e+00 2.17267871e-01 6.94110814e-01 3.90287393e+02 1.63371594e+01 2.84234642e+02 1.68344214e+00 2.36660396e-02 1.39911401e+02 -9.2111 -3.4808 -2.6835 -0.0001 0.0003 0.0008 33.4958 44.1735 65.9131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3773 44.1662 65.9121 73.2589 109.0587 113.4981 122.6762 133.9918 150.9870 162.0197 187.7846 196.8397 206.3310 212.9366 220.7520 224.6759 225.7356 243.3621 248.8153 265.2565 272.6266 282.4193 289.0048 298.2526 314.6024 322.9909 324.6726 336.7749 340.2185 362.4962 368.9946 390.4035 402.4454 426.3366 433.0812 441.3778 474.5413 495.8015 525.6165 535.5662 575.7404 578.3811 597.2202 611.6836 628.9871 652.6370 657.6452 667.4874 678.8983 717.9733 722.8962 742.2311 770.8672 791.3679 799.1179 811.7787 851.0692 879.4940 884.8823 893.4551 912.7044 950.3373 961.6539 1003.8140 1010.4116 1017.8291 1029.8866 1044.4563 1046.6527 1068.1232 1087.1162 1111.4097 1115.1464 1119.8423 1121.5111 1135.6826 1164.1728 1174.8575 1191.4367 1201.0911 1208.2382 1226.6142 1239.4095 1260.2356 1268.0530 1298.4845 1313.9987 1336.7131 1350.6977 1359.6116 1379.4694 1389.6832 1392.5654 1399.9140 1401.9816 1417.0133 1420.0085 1441.8807 1453.8356 1454.7529 1456.0134 1459.4623 1465.5985 1469.6919 1473.3302 1480.1796 1483.5314 1487.8409 1503.2702 1522.7344 1556.4062 1572.2169 1598.2402 1603.3548 1646.4467 2111.0096 2982.5412 2986.4347 2991.3225 2992.1966 2998.1332 3043.5592 3070.4432 3071.3105 3088.9968 3089.7645 3100.8758 3101.2522 3114.0097 3119.5540 3121.2433 3143.5298 3161.8820 3366.6822 3518.1805 4.9112 5.3055 3.3319 3.9582 4.4472 3.2326 3.1455 4.0368 2.8247 2.2223 2.8487 5.5020 1.7901 3.7991 1.2817 1.6405 2.3586 1.2712 2.1223 1.2277 3.6209 1.3638 4.7573 4.0550 4.5994 5.4337 4.1043 5.9035 4.2523 5.2975 4.9801 8.1860 5.4711 4.3295 4.1069 5.9440 4.9308 4.0500 8.0561 4.3405 5.6108 6.2538 5.6735 7.4318 6.0111 2.9872 2.4630 2.6282 4.5030 5.3235 7.9923 6.3590 5.3101 6.5881 3.7794 4.8451 5.4355 1.4467 6.2527 5.0367 4.3639 1.5974 1.9996 1.5116 2.4189 2.2477 1.7553 1.6037 1.5822 4.0367 5.3703 1.0824 3.2565 1.2786 2.5369 2.5787 1.9230 2.6885 2.1129 2.9464 2.1922 3.1146 2.6032 4.0256 1.8349 2.1492 2.1913 1.4059 4.8877 3.4163 1.1939 2.9313 1.3570 1.2291 1.3365 5.2888 3.0093 1.7434 1.2475 1.0963 1.1755 1.0482 1.0783 2.2553 1.0632 1.0727 1.0563 1.0747 1.0584 3.4221 6.7635 7.9341 5.1798 10.0900 3.9230 1.0895 1.0377 1.0341 1.0369 1.0393 1.0363 1.0880 1.0989 1.0959 1.0976 1.0968 1.1009 1.0981 1.0983 1.1007 1.0997 1.1062 1.0923 1.0629 1.0664 0.0032 0.0061 0.0085 0.0125 0.0312 0.0245 0.0279 0.0427 0.0379 0.0344 0.0592 0.1256 0.0449 0.1015 0.0368 0.0488 0.0708 0.0444 0.0774 0.0509 0.1586 0.0641 0.2341 0.2125 0.2682 0.3340 0.2549 0.3945 0.2900 0.4101 0.3995 0.7351 0.5221 0.4637 0.4538 0.6823 0.6542 0.5866 1.3113 0.7335 1.0958 1.2326 1.1922 1.6383 1.4012 0.7497 0.6276 0.6899 1.2228 1.6168 2.4608 2.0640 1.8591 2.4309 1.4220 1.8812 2.3196 0.6593 2.8846 2.3689 2.1418 0.8500 1.0895 0.8974 1.4550 1.3720 1.0970 1.0308 1.0212 2.7134 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