Gaussian 09 GINC-KIMIK2075 CBGUSER 000014716 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 335.1853609999998 0 1 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21857.inp" -scrdir="/scratch/" chk=000014716.chk nprocshared=4 mem=3GB #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 000014716 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 31 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 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 3 4 5 10 14 15 7 8 10 26 9 27 28 12 29 30 11 31 32 33 34 13 35 36 37 38 39 40 41 42 16 18 17 19 20 43 21 44 22 45 23 46 24 47 25 48 24 49 25 50 51 52 1.6198 1.617 1.6168 1.5033 1.421 1.3692 1.3694 1.5432 1.5453 1.5375 1.0993 1.5322 1.0966 1.0979 1.5226 1.0956 1.0973 1.5311 1.0968 1.0953 1.095 1.0937 1.5211 1.0964 1.0966 1.0927 1.0936 1.0951 1.0946 1.0946 1.0945 1.395 1.395 1.395 1.395 1.3949 1.084 1.3949 1.0841 1.3949 1.0864 1.3949 1.0865 1.3947 1.0861 1.3948 1.0862 1.3949 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 4 1 1 1 7 7 7 8 8 10 6 6 6 9 9 27 6 6 6 12 12 29 7 7 7 11 11 31 2 2 2 6 6 33 9 9 9 13 13 35 8 8 8 37 37 38 11 11 11 40 40 41 3 3 16 4 4 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 10 14 15 8 10 26 10 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 16 18 18 17 19 19 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 104.7123 104.7192 115.0073 102.2615 114.3699 114.3734 120.238 125.0236 125.0174 114.147 109.345 107.7485 112.3718 105.9152 106.9037 113.6023 110.0444 108.9475 109.6152 108.1636 106.1807 115.1441 109.8575 108.9548 108.9067 108.1821 105.3301 113.1747 109.3362 109.9533 109.3694 107.8209 106.9923 110.2655 108.2357 109.8612 109.5373 111.2879 107.5643 113.4348 109.324 109.3591 108.8812 108.7637 106.8677 111.9448 111.4861 109.7697 108.5116 107.487 107.4595 110.8898 110.8582 110.3429 108.3007 108.1716 108.1809 120.0139 119.99 119.996 120.0113 119.9876 120.0011 120.0063 122.6548 117.3378 119.9983 122.6541 117.3468 119.9893 120.3193 119.6913 119.9889 120.3171 119.694 119.9977 120.0312 119.971 120.0039 120.0341 119.9619 120.0063 119.9975 119.9962 120.0066 119.9985 119.9949 120.0043 119.9992 119.9965 120.0012 119.9985 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 35 35 35 36 36 36 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 3 3 3 4 4 4 10 10 10 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 10 10 14 14 14 15 15 15 6 33 34 16 18 17 19 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 2 33 34 2 33 34 2 33 34 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 13 35 36 13 35 36 13 35 36 40 41 42 40 41 42 40 41 42 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 -53.6172 53.6005 179.9966 -66.7861 -175.8059 59.9948 66.7866 175.8011 -60.0019 -179.9975 -60.1965 56.9871 0.0017 -179.9717 0.0008 -179.9793 59.2786 -64.0462 179.9212 -173.8899 62.7853 -53.2473 -58.0452 178.63 62.5974 60.0003 -63.3731 -178.2865 -65.2458 171.3808 56.4674 178.3739 55.0005 -59.9129 171.1131 52.1022 -66.709 -61.0548 179.9342 61.123 54.7308 -64.2801 176.9086 -179.303 58.5191 -58.6673 -55.7438 -177.9217 64.8919 59.6142 -62.5637 -179.7501 58.9483 -62.8181 178.2275 -177.1753 61.0583 -57.8961 -63.1816 175.052 56.0976 178.92 -59.3609 57.3263 -58.9207 62.7984 179.4856 57.0814 178.8004 -64.5123 -60.2747 60.0626 179.8895 177.7593 -61.9034 57.9235 61.6513 -178.0114 -58.1845 -179.9648 0.4079 0.0086 -179.6187 179.9681 -0.0502 -0.0053 179.9763 -179.9703 -0.2931 0.0098 179.687 179.9724 0.0012 -0.0077 -179.9789 -0.0086 -179.8761 179.6382 -0.2293 -0.0068 179.9077 -179.7008 0.2136 0.0021 179.9778 -179.9797 -0.004 0.0026 -179.9827 179.974 -0.0113 0.0053 -179.9458 179.8729 -0.0782 0.0017 179.9715 -179.9128 0.057 -0.0021 179.949 -179.9778 -0.0267 0.0004 -179.9694 179.9857 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 283 312 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 18161 LenP2D= 54084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00120 0.00267 0.00282 0.00353 0.00367 0.00407 0.00433 0.00474 0.00489 0.00597 0.01574 0.02139 0.02151 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02168 0.02173 0.02180 0.02197 0.02211 0.02239 0.02285 0.02376 0.02727 0.03396 0.03535 0.03549 0.03560 0.03705 0.04667 0.04787 0.04815 0.04865 0.04933 0.05163 0.05397 0.05493 0.05545 0.05605 0.05649 0.06053 0.08363 0.08409 0.08566 0.08864 0.11306 0.12204 0.12262 0.12414 0.12515 0.12730 0.12882 0.13337 0.13912 0.15452 0.15877 0.15965 0.15990 0.15997 0.15999 0.16000 0.16002 0.16002 0.16005 0.16018 0.16027 0.16029 0.16093 0.16111 0.16157 0.16674 0.17341 0.18186 0.19995 0.21423 0.21891 0.21924 0.21965 0.22000 0.22067 0.22160 0.22625 0.23119 0.23329 0.23656 0.24133 0.24333 0.24841 0.28457 0.28941 0.29327 0.29361 0.30142 0.30401 0.30924 0.33348 0.33783 0.33808 0.33981 0.34046 0.34052 0.34076 0.34090 0.34148 0.34227 0.34268 0.34286 0.34293 0.34301 0.34306 0.34506 0.34540 0.34715 0.34969 0.35235 0.35247 0.35263 0.35266 0.35268 0.35275 0.35296 0.35587 0.35662 0.35915 0.36552 0.39366 0.42275 0.42340 0.42817 0.43044 0.44691 0.45673 0.46466 0.46495 0.46508 0.46575 0.46837 0.47559 0.48160 0.48909 0.54572 0.56835 0.68317 RFO step: Lambda=-1.71712589D-08. 1 2 0.00097642 0.00000041 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.24299 3.27245 3.27828 2.99085 2.83795 2.70221 2.70170 2.94059 2.93780 2.90240 2.09826 2.92054 2.09691 2.09871 2.92111 2.09180 2.08998 2.92159 2.09795 2.09430 2.08980 2.09029 2.91761 2.09617 2.09646 2.08976 2.08975 2.08839 2.09084 2.09085 2.08901 2.66969 2.66695 2.66970 2.66687 2.67197 2.06808 2.67176 2.06952 2.66801 2.06771 2.66816 2.06738 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0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 3.24294 3.27240 3.27851 2.99084 2.83793 2.70222 2.70171 2.94060 2.93780 2.90239 2.09825 2.92052 2.09691 2.09870 2.92111 2.09179 2.08998 2.92159 2.09794 2.09430 2.08980 2.09028 2.91760 2.09617 2.09645 2.08975 2.08975 2.08838 2.09083 2.09085 2.08901 2.66968 2.66692 2.66969 2.66687 2.67196 2.06807 2.67176 2.06952 2.66801 2.06770 2.66814 2.06738 2.67138 2.07010 2.67131 2.06999 2.67365 2.07006 2.67408 2.07009 2.06928 2.06925 1.85137 1.85313 1.95319 1.61473 2.07588 2.07567 2.09538 2.16524 2.14723 1.99523 1.89046 1.87816 1.95930 1.87105 1.86340 1.99005 1.91988 1.89725 1.90585 1.89280 1.85282 2.01745 1.89158 1.88258 1.90506 1.90604 1.85427 1.96788 1.90898 1.91946 1.90644 1.90097 1.85676 1.86602 1.88504 1.90246 1.94240 1.95884 1.90693 1.96952 1.90593 1.90564 1.91250 1.91219 1.85449 1.95472 1.95617 1.92306 1.88534 1.86503 1.87544 1.93746 1.93719 1.94615 1.87782 1.88118 1.88125 2.15402 2.00191 2.12620 2.15436 2.00219 2.12581 2.06443 2.10747 2.11128 2.06592 2.10812 2.10910 2.07643 2.08249 2.12418 2.07576 2.08131 2.12607 2.11072 2.07673 2.09571 2.10938 2.07766 2.09611 2.10041 2.08390 2.09887 2.10104 2.08372 2.09843 2.08811 2.09770 2.09737 2.08837 2.09755 2.09726 -0.89782 0.80455 3.09552 -1.53456 2.87010 0.68359 1.31833 -3.08795 -0.90127 2.93047 -1.26073 0.80929 -0.52857 2.66164 0.45258 -2.73190 1.03216 -1.11541 -3.13726 -3.05232 1.08330 -0.93855 -1.04382 3.09179 1.06994 1.02814 -1.11599 -3.11664 -1.13412 3.00493 1.00428 3.10814 0.96401 -1.03664 3.00943 0.95471 -1.18859 -1.05420 -3.10892 1.03097 0.99130 -1.06342 3.07646 3.03829 0.91350 -1.11960 -1.08971 3.06868 1.03558 0.92205 -1.20275 3.04734 1.06950 -1.05279 -3.14026 -3.07670 1.08420 -1.00327 -1.05640 3.10450 1.01703 3.13159 -1.02012 1.00072 -1.02536 1.10612 3.12695 0.99588 3.12736 -1.13499 -1.04516 1.04245 3.14019 3.11025 -1.08532 1.01242 1.08202 -3.11355 -1.01581 -3.09908 0.04191 -0.00948 3.13151 3.09419 -0.03353 0.00036 -3.12736 3.10911 -0.02195 0.01336 -3.11770 -3.10382 0.02801 -0.00433 3.12750 0.01010 -3.13850 -3.13089 0.00370 -0.01181 3.13887 3.11924 -0.01326 0.00834 -3.13610 3.13571 -0.00872 -0.00647 3.13693 -3.13803 0.00536 -0.00170 3.13636 -3.13621 0.00185 0.00142 -3.13553 3.13384 -0.00312 -0.00770 3.13742 3.13676 -0.00130 0.00790 -3.13833 -3.13551 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.004781 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.517933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 3 4 5 10 14 15 7 8 10 26 9 27 28 12 29 30 11 31 32 33 34 13 35 36 37 38 39 40 41 42 16 18 17 19 20 43 21 44 22 45 23 46 24 47 25 48 24 49 25 50 51 52 1.7161 1.7317 1.7348 1.5827 1.5018 1.4299 1.4297 1.5561 1.5546 1.5359 1.1103 1.5455 1.1096 1.1106 1.5458 1.1069 1.106 1.546 1.1102 1.1083 1.1059 1.1061 1.5439 1.1092 1.1094 1.1059 1.1059 1.1051 1.1064 1.1064 1.1055 1.4127 1.4113 1.4127 1.4112 1.4139 1.0944 1.4138 1.0951 1.4118 1.0942 1.4119 1.094 1.4136 1.0955 1.4136 1.0954 1.4148 1.0954 1.4151 1.0954 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 2 3 3 4 1 1 1 7 7 7 8 8 10 6 6 6 9 9 27 6 6 6 12 12 29 7 7 7 11 11 31 2 2 2 6 6 33 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112.2345 109.2596 112.8452 109.2015 109.1853 109.5782 109.5606 106.2547 111.9977 112.0809 110.1837 108.0214 106.8573 107.4549 111.008 110.9932 111.5062 107.5909 107.7832 107.788 123.4176 114.6987 121.8229 123.4325 114.7188 121.8016 118.2815 120.7477 120.9708 118.3672 120.7841 120.8459 118.9711 119.3158 121.7081 118.9312 119.2509 121.8154 120.9366 118.9869 120.0753 120.8592 119.0407 120.0981 120.3438 119.3997 120.2563 120.3803 119.3878 120.2318 119.6399 120.1895 120.1703 119.6551 120.1802 120.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 35 35 35 36 36 36 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 14 14 43 43 15 15 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 3 3 3 4 4 4 10 10 10 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 10 10 10 14 14 14 15 15 15 6 33 34 16 18 17 19 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 2 33 34 2 33 34 2 33 34 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 13 35 36 13 35 36 13 35 36 40 41 42 40 41 42 40 41 42 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 -51.4837 46.0568 177.3207 -87.8745 164.4923 39.2147 75.5395 -176.9165 -51.6337 167.8866 -72.2533 46.3511 -30.325 152.4676 25.9622 -156.4976 59.1497 -63.8961 -179.7408 -174.873 62.0812 -53.7635 -59.7951 177.1592 61.3145 58.9166 -63.9337 -178.5624 -64.9732 172.1765 57.5478 178.091 55.2407 -59.388 172.4327 54.7073 -68.0956 -60.396 -178.1214 59.0756 56.8023 -60.9231 176.274 174.0803 52.3381 -64.1492 -62.438 175.8198 59.3325 52.828 -68.9142 174.5985 61.2613 -60.3365 -179.9405 -176.298 62.1041 -57.4999 -60.543 177.8592 58.2552 179.4287 -58.447 57.3386 -58.7472 63.3771 179.1627 57.0615 179.1857 -65.0286 -59.8718 59.7397 179.932 178.216 -62.1726 58.0197 62.007 -178.3815 -58.1893 -177.5599 2.4085 -0.5461 179.4223 177.2781 -1.9268 0.0213 -179.1835 178.1376 -1.2636 0.7668 -178.6344 -177.8318 1.6076 -0.2472 179.1922 0.5813 -179.8207 -179.387 0.2109 -0.6791 179.8407 178.7217 -0.7585 0.4799 -179.6843 179.665 -0.4992 -0.3727 179.7315 -179.7971 0.3071 -0.0974 179.6992 -179.691 0.1056 0.0829 -179.6519 179.5576 -0.1772 -0.4438 179.7596 179.7218 -0.0748 0.4537 -179.8114 -179.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1853609999998 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1681485 0.1643346 0.0921184 -9.98291 -9.98257 -9.95846 -9.91227 -9.91181 -9.91168 -9.91124 -9.91058 -9.91019 -9.90789 -9.90748 -9.90589 -9.90543 -9.90498 -9.89224 -9.88696 -9.88658 -9.88553 -9.87733 -9.87556 -6.51938 -4.73570 -4.73492 -4.73412 -1.06650 -1.01355 -0.98998 -0.92146 -0.79669 -0.79151 -0.75399 -0.71882 -0.71106 -0.69294 -0.69189 -0.68663 -0.67195 -0.65810 -0.62516 -0.59583 -0.58595 -0.56717 -0.56596 -0.56068 -0.53084 -0.52448 -0.51162 -0.50834 -0.49724 -0.46611 -0.45802 -0.45006 -0.43718 -0.43115 -0.42919 -0.42354 -0.40817 -0.40359 -0.40197 -0.39743 -0.39055 -0.38675 -0.38481 -0.37656 -0.37204 -0.36613 -0.36000 -0.35570 -0.35286 -0.34199 -0.33160 -0.32839 -0.32565 -0.32391 -0.31653 -0.31601 -0.31152 -0.31002 -0.30074 -0.29699 -0.29051 -0.28479 -0.27871 -0.27582 -0.27308 -0.26669 -0.26242 -0.25454 -0.23752 -0.23560 -0.21898 -0.21589 -0.04386 -0.04211 -0.03879 -0.03228 -0.01539 0.02631 0.05896 0.07053 0.08142 0.08369 0.08909 0.09406 0.10161 0.10243 0.10372 0.10835 0.12321 0.12514 0.12771 0.13327 0.13507 0.13597 0.13847 0.14210 0.14273 0.14566 0.14905 0.15159 0.15592 0.15843 0.16369 0.16718 0.16931 0.17841 0.18190 0.18392 0.18752 0.18828 0.19656 0.19843 0.20450 0.21334 0.21636 0.21652 0.22197 0.22674 0.22800 0.24537 0.24623 0.25012 0.25456 0.25973 0.26880 0.26990 0.27349 0.27479 0.27673 0.28481 0.28561 0.28961 0.29173 0.30146 0.31083 0.31818 0.32374 0.32927 0.33065 0.33678 0.34092 0.34407 0.34687 0.35122 0.35550 0.35902 0.36356 0.36836 0.37240 0.37911 0.38068 0.38819 0.39072 0.39361 0.40121 0.40286 0.40437 0.40906 0.41176 0.41780 0.42123 0.42948 0.43298 0.43967 0.44206 0.45666 0.46646 0.47247 0.47808 0.48154 0.49195 0.49479 0.49845 0.50906 0.51713 0.51836 0.52846 0.54731 0.55241 0.55931 0.57823 0.58279 0.59569 0.60028 0.61190 0.62085 0.62407 0.63164 0.64592 0.65007 0.65209 0.66636 0.67261 0.68261 0.70514 0.71436 0.72455 0.72500 0.74051 0.79393 0.83769 0.84873 0.85668 0.86182 0.86973 0.88343 0.89631 0.91056 0.91827 0.92246 0.93430 0.94169 0.94340 0.95493 0.96289 0.97353 0.98228 0.99578 1.00418 1.00734 1.01407 1.02485 1.03788 1.05118 1.05573 1.06168 1.09136 1.09996 1.10494 1.12294 1.12314 1.13468 1.13903 1.14131 1.14438 1.15738 1.16282 1.16882 1.18674 1.19500 1.21749 1.23384 1.25393 1.27400 1.28994 1.30131 1.31900 1.32234 1.33209 1.37025 1.39071 1.49357 1.50982 1.52838 1.64791 1.66085 1.72235 1.91260 4.67782 4.73921 4.90351 6.34061 22.25828 22.27945 22.47747 22.52483 22.52605 22.54882 22.55312 22.55476 22.59788 22.61652 22.63310 22.63335 22.65413 22.67423 22.67588 22.68508 22.68840 22.69984 22.78308 22.78720 41.49451 41.54439 41.55007 41.63027 166.72837 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.4322 4.2067 1.3590 4.4418 -133.8451 -171.4947 -152.4051 3.3946 0.5240 -5.8201 18.7365 -18.9131 0.1765 3.3946 0.5240 -5.8201 2.0609 23.0293 10.8019 -12.5598 -47.3568 5.8091 0.5501 -18.5891 27.5907 -3.4820 -6636.6884 -7934.2335 -924.6533 172.9215 36.5526 60.8895 -53.1775 27.2772 -44.4218 -2617.2138 -1250.3901 -1449.1279 -63.5004 -11.7959 35.0196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1853609999998 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1587870 0.1450705 0.0830377 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= 295 296 297 297 297 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 17711 LenP2D= 52161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 292 293 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1418.17789376356 -1418.01986839926 0.158025364296 -1418.56887748447 -0.549009085211 -1417.18501744145 1.383860043024 -1418.84337167751 -1.658354236064 -1418.91374170388 -0.070370026362 -1418.92256015189 -0.008818448019 -1418.92350690057 -0.000946748676 -1418.92359601586 -0.000089115289 -1418.92359989853 -0.000003882670 -1418.92377811760 -0.000178219067 -1418.92378524775 -0.000007130151 -1418.92378323763 0.000002010119 -1418.92378560727 -0.000002369638 -1418.92378567716 -0.000000069892 -1418.92378567981 -0.000000002652 -1418.92378567983 -0.000000000018 -1418.92378567985 -0.000000000027 -1418.92378568 18 1.414426811071e+03 -8.173134921799e+03 2.914336184474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. -1.70045092e-01 1.65504153e+00 5.34653140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 15 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 1 1 1 1 1 1 1 0.000735066 -0.005007848 -0.010219891 0.001068733 0.023898966 -0.040522085 0.004011764 -0.004507257 0.059705748 -0.005593588 -0.005475425 0.059365173 0.006173849 -0.048919567 -0.060384141 0.002217792 -0.003299024 -0.003130860 0.000039725 -0.001519665 -0.003278660 -0.001058322 -0.004332280 -0.000682220 0.002316248 0.000827161 0.003056807 -0.007751571 0.032534455 0.015797045 -0.000719245 -0.003701087 0.001247137 0.003106123 0.002987884 0.000285027 -0.000802023 0.002402755 -0.000368332 0.021461371 0.004002815 -0.010914723 -0.021429083 -0.000187187 -0.011736377 0.001914408 0.003844197 -0.016419191 -0.001771935 0.003537341 -0.016604222 -0.006313177 -0.003658080 0.017175536 0.006179304 -0.002387133 0.017494376 0.002586940 0.001467176 -0.005122820 -0.002754677 0.000990479 -0.005226207 0.004819986 0.000287409 0.004100930 -0.004849585 -0.000715073 0.003938719 0.014980774 0.002817042 -0.004195260 -0.014818701 -0.000189074 -0.004812078 -0.007147512 -0.001886240 -0.003123155 0.006060749 0.001283117 0.005411341 -0.006128883 -0.002745320 0.004470288 -0.003520275 0.005795110 -0.003133585 -0.001741840 -0.006019091 -0.003589407 -0.005670538 -0.000596939 -0.006029314 0.006143414 0.001803553 -0.005575599 -0.007537712 0.001467573 0.006181456 0.007811422 0.001642159 0.005621116 -0.005698780 -0.003079423 0.005602388 0.005634696 -0.000958889 0.006067352 0.003050247 -0.005680552 0.004446743 0.000707465 0.005798840 0.005759903 0.006074887 0.000823961 -0.002885209 0.005225730 0.003376178 -0.004391100 -0.005362172 0.000972594 -0.005318284 -0.001797319 0.006388588 0.003420758 -0.007231896 -0.002021850 -0.002966926 0.007462115 -0.000588300 -0.002626879 -0.004068898 -0.001681695 0.004639254 0.004081322 -0.000835700 0.004756248 0.000430914 0.000810859 -0.005964590 -0.000317227 0.000709913 -0.005963625 0.003372431 -0.000291684 0.005050949 -0.003475005 -0.000978204 0.004909799 0.006143355 0.001013570 -0.001507746 -0.006250863 -0.000221106 -0.001811608 0.060384141 0.011813872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.96885258418 -1418.96887232940 -0.000019745222 -1418.96887204762 0.000000281782 -1418.96887244352 -0.000000395898 -1418.96887245333 -0.000000009812 -1418.96887246271 -0.000000009377 -1418.96887246303 -0.000000000319 -1418.96887246321 -0.000000000177 -1418.96887246 8 1.412293794137e+03 -7.992036848200e+03 2.825570199487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.537700 -18.817271 -18.817138 -18.806959 -18.765454 -9.980683 -9.980248 -9.960392 -9.917269 -9.916473 -9.916075 -9.915705 -9.915240 -9.914970 -9.913354 -9.911674 -9.911497 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74216 1.22743 0.95284 1.02676 1.02891 0.14060 1.83055 1.83334 1.83074 0.16463 0.16408 0.16543 0.58155 0.60650 0.57003 0.38237 0.21659 0.23092 1.13219 0.85953 0.91673 0.96729 1.31467 1.00193 1.17527 0.49530 0.21855 0.41391 1.13205 0.85964 0.91156 0.94216 1.01056 1.29117 1.22870 0.23222 0.49900 0.43223 1.13205 0.85964 0.91170 0.94147 1.00458 1.29405 1.23175 0.22890 0.49800 0.43629 1.13257 0.85907 0.95902 0.99874 1.20270 1.08249 1.09575 0.44010 0.38231 0.38697 1.17431 0.81405 0.72405 0.57019 0.90150 0.84589 0.87865 0.05573 -0.01070 0.03761 1.17426 0.81418 0.72208 0.63750 0.92134 0.86885 0.88592 0.20117 0.07405 0.14810 1.17425 0.81424 0.72266 0.63585 0.85426 0.93192 0.89242 0.05304 0.18258 0.16846 1.17426 0.81421 0.72575 0.60113 0.92143 0.86724 0.88712 0.19127 0.04971 0.13857 1.17433 0.81402 0.74230 0.65391 0.98354 0.79286 0.84076 0.23309 0.04224 0.10002 1.17426 0.81425 0.72543 0.59286 0.92131 0.86643 0.88719 0.19439 0.04386 0.14606 1.17419 0.81435 0.72454 0.68055 0.89048 0.92607 0.91382 0.15637 0.23852 0.20450 1.17422 0.81433 0.72656 0.67125 0.92276 0.88644 0.91446 0.22806 0.15378 0.20841 1.17437 0.81406 0.77717 0.22695 0.76009 0.84183 0.96679 -0.08156 0.18367 -0.07207 1.17437 0.81407 0.77741 0.22706 0.75912 0.84806 0.96083 -0.08879 0.18688 -0.06688 1.17428 0.81408 0.75397 0.50976 0.94854 0.79534 0.91785 0.07268 0.23425 0.11595 1.17429 0.81409 0.75388 0.51013 0.95234 0.79313 0.91593 0.07359 0.24439 0.10972 1.17431 0.81409 0.75015 0.53348 0.91426 0.79424 0.93941 0.04325 0.23632 0.19334 1.17431 0.81410 0.75047 0.53001 0.91629 0.79048 0.94082 0.04120 0.23642 0.19522 1.17438 0.81409 0.75620 0.52125 0.91594 0.76180 0.94532 -0.01545 0.23317 0.12912 1.17438 0.81409 0.75617 0.52170 0.91874 0.75829 0.94565 -0.01997 0.23427 0.13245 1.17439 0.81414 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74228 1.22725 0.95504 1.02531 1.04613 0.25204 1.82831 1.82988 1.82881 0.16572 0.16508 0.16533 0.53951 0.56068 0.54998 0.35363 0.24916 0.17364 1.13247 0.85928 0.94084 0.97299 1.29233 0.96753 1.12730 0.49859 0.28844 0.40357 1.13237 0.85937 0.93556 0.96028 0.97917 1.29844 1.14248 0.26668 0.51919 0.45100 1.13238 0.85934 0.93688 0.96321 0.99553 1.27377 1.14740 0.28101 0.49570 0.44688 1.13273 0.85901 0.96784 1.01603 1.18363 1.11457 1.01346 0.48406 0.43793 0.37941 1.17434 0.81407 0.72422 0.57809 0.89301 0.83715 0.88269 0.05029 -0.00490 0.05954 1.17430 0.81419 0.72092 0.64947 0.91326 0.86015 0.88032 0.19320 0.07653 0.14730 1.17429 0.81427 0.72168 0.64698 0.84090 0.93005 0.88736 0.05008 0.18210 0.16137 1.17431 0.81423 0.72457 0.61519 0.91230 0.85770 0.88311 0.19090 0.05025 0.13925 1.17447 0.81400 0.74620 0.66560 0.96844 0.79537 0.80077 0.22601 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0.75778 0.51475 0.91509 0.76554 0.91957 0.04112 0.21992 0.07053 1.17441 0.81420 0.75457 0.52782 0.93820 0.79666 0.87257 0.14680 0.18302 0.03901 1.17441 0.81420 0.75445 0.52833 0.93517 0.77722 0.89519 0.14546 0.22891 -0.00515 0.51389 0.26705 0.51370 0.28622 0.51340 0.29871 0.51581 0.27692 0.51181 0.25341 0.51315 0.29490 0.51492 0.28103 0.51525 0.25057 0.51354 0.25470 0.51404 0.29131 0.51402 0.29054 0.51335 0.25496 0.51251 0.27144 0.51043 0.26800 0.51080 0.27867 0.51083 0.27800 0.51124 0.27172 0.50576 0.19656 0.50664 0.20525 0.51122 0.23378 0.51098 0.23077 0.51502 0.25350 0.51500 0.25311 0.51547 0.25255 0.51541 0.25275 0.51534 0.25341 0.51530 0.25308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 P 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 H H H H H H H 1.342215 -0.483354 -0.544533 -0.532100 -0.588663 -0.008502 -0.429640 -0.409076 -0.361820 -0.330775 -0.355084 -0.726354 -0.696323 0.373675 0.367883 -0.340585 -0.330946 -0.377695 -0.375011 -0.202417 -0.204614 -0.196217 -0.192911 -0.247258 -0.248189 0.219058 0.200074 0.187891 0.207271 0.234784 0.191950 0.204054 0.234182 0.231759 0.194642 0.195443 0.231691 0.216048 0.221576 0.210538 0.211175 0.217042 0.297684 0.288115 0.255003 0.258249 0.231480 0.231886 0.231980 0.231843 0.231252 0.231620 0.00000 -2.08446477e-01 1.26356030e+00 6.70714636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5298 3.2116 1.7048 3.6745 -132.7237 -162.1990 -157.8748 2.6134 -0.6833 3.3354 18.2088 -11.2665 -6.9423 2.6134 -0.6833 3.3354 8.1366 4.3205 63.3558 -11.1824 -66.3772 13.4278 -7.0368 -14.5067 2.0768 6.4548 -6901.5815 -9173.9429 -998.0759 182.1981 50.6650 46.8415 -239.0046 93.5612 -301.4234 -2781.1506 -1357.8002 -1653.0964 17.7391 24.7627 49.7630 0 -1418.9688725 9.828E-9 1.16E-5 13.5378201,-8.3764007,-5.1614194,1.9429756,-0.508001,2.479819 C01 [X(C20H27O4P1)] -0.2084465 1.2635603 0.6707146 @ 0.000052887 -0.000042990 -0.000075406 -0.000034620 0.000045836 0.000023961 0.000007224 -0.000002413 0.000003240 -0.000037743 -0.000000122 0.000030506 0.000001157 0.000016374 0.000028215 0.000001923 0.000005766 0.000002046 -0.000001425 0.000002823 0.000000967 0.000000917 -0.000000468 0.000000422 0.000001741 -0.000002425 0.000006666 0.000023531 -0.000020157 -0.000023875 -0.000000512 0.000000218 0.000004967 0.000004633 -0.000000738 0.000006784 0.000002681 0.000000671 0.000008152 -0.000012817 0.000006905 0.000006996 0.000004191 -0.000007151 -0.000003718 -0.000002897 0.000004775 0.000001824 -0.000004925 0.000005796 -0.000006266 -0.000003364 -0.000004496 -0.000006367 0.000001587 -0.000004150 -0.000005421 -0.000002683 -0.000002675 -0.000007965 -0.000001016 0.000002378 -0.000006056 0.000001639 -0.000003482 -0.000006145 0.000001555 0.000000779 -0.000006966 -0.000000689 -0.000002844 0.000000295 0.000000165 0.000002025 -0.000005503 0.000001412 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335.1853609999998 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000014716 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H27O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.1853609999998 0 1 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23529.inp" -scrdir="/scratch/" chk=000014716-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014716 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 31 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 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000057 0.081460 0.023909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.156564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2335.2039634168 312 720 312 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H27O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1853609999998 AuxInfo=1/0/N:13,12,11,8,9,24,25,20,22,21,23,7,16,18,17,19,10,6,14,15,5,2,3,4,1/E:(6,7)(8,9,10,11)(13,14,15,16)(19,20)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,25.4/rA:52P4OOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s2s6;s9;s8;s11;s3;s4;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1587870 0.1450705 0.0830377 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= 21736 NPrTT= 108485 LenC2= 17711 LenP2D= 52161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 290 291 292 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1418.24686029942 -1417.88576009469 0.361100204729 -1418.35335469240 -0.467594597711 -1417.62531981735 0.728034875051 -1418.94356565443 -1.318245837083 -1418.93778919953 0.005776454901 -1418.94915970145 -0.011370501920 -1418.96848530196 -0.019325600511 -1418.96857823252 -0.000092930558 -1418.96859013122 -0.000011898705 -1418.96884106612 -0.000250934896 -1418.96884393095 -0.000002864833 -1418.96883455499 0.000009375963 -1418.96884777623 -0.000013221238 -1418.96884841721 -0.000000640987 -1418.96884842934 -0.000000012122 -1418.96884843002 -0.000000000680 -1418.96884843012 -0.000000000103 -1418.96884843017 -0.000000000049 -1418.96884843 19 1.412294015690e+03 -7.992037008213e+03 2.825570180675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.83D+02 8.58D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 9.27D+01 2.34D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.02D-01 6.97D-02. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.91D-04 1.08D-03. 91 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.15D-08 1.15D-05. 9 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.75D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.15D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 727 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.560 6.944 325.388 32.786 -0.430 206.468 331.462 10.613 524.845 100.157 -4.098 446.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8993.600S 2017-04-20T02:17:53.000+02:00 -76.53770 -18.81727 -18.81713 -18.80698 -18.76546 -9.98068 -9.98024 -9.96040 -9.91726 -9.91646 -9.91606 -9.91569 -9.91522 -9.91497 -9.91335 -9.91167 -9.91149 -9.91077 -9.90964 -9.89769 -9.89284 -9.89233 -9.88877 -9.88263 -9.88133 -6.50559 -4.72254 -4.72173 -4.72112 -1.00690 -0.96520 -0.94858 -0.90035 -0.78471 -0.78080 -0.74767 -0.70906 -0.69449 -0.68671 -0.68557 -0.67614 -0.66365 -0.64744 -0.60856 -0.58532 -0.56659 -0.56389 -0.55943 -0.54898 -0.52619 -0.51914 -0.49327 -0.49066 -0.48835 -0.45485 -0.45361 -0.44068 -0.42887 -0.42098 -0.41955 -0.40827 -0.40277 -0.39837 -0.39371 -0.38823 -0.38670 -0.38399 -0.37955 -0.37372 -0.36537 -0.35952 -0.35462 -0.34910 -0.34496 -0.33524 -0.33054 -0.32596 -0.32439 -0.32302 -0.31636 -0.31185 -0.30459 -0.30251 -0.30044 -0.29666 -0.29156 -0.28472 -0.27835 -0.27470 -0.27395 -0.26574 -0.25866 -0.25320 -0.23543 -0.23434 -0.21845 -0.21346 -0.07831 -0.04786 -0.04658 -0.03951 -0.03833 -0.00220 0.00669 0.05014 0.06633 0.07098 0.08411 0.08655 0.08871 0.09596 0.09751 0.10178 0.10691 0.11647 0.12229 0.12761 0.12880 0.13156 0.13249 0.13513 0.13706 0.14143 0.14697 0.14718 0.14948 0.15344 0.15771 0.16079 0.16718 0.16960 0.17125 0.17546 0.17919 0.18153 0.18528 0.19105 0.19661 0.20432 0.20826 0.21346 0.21677 0.21986 0.22204 0.23455 0.23541 0.24215 0.25144 0.25656 0.25896 0.26194 0.26596 0.27007 0.27128 0.27344 0.27562 0.28822 0.29359 0.30111 0.30913 0.31234 0.31616 0.32499 0.32557 0.33083 0.33306 0.33939 0.34357 0.34495 0.34828 0.35254 0.35716 0.36128 0.36670 0.37135 0.37324 0.37776 0.38469 0.38907 0.39310 0.39559 0.39845 0.40281 0.40421 0.41108 0.41513 0.42249 0.42718 0.43061 0.43816 0.44352 0.45373 0.45769 0.46563 0.47167 0.47461 0.48029 0.48365 0.48573 0.48873 0.49235 0.50421 0.52628 0.53191 0.53645 0.54492 0.56722 0.58612 0.59331 0.59947 0.60829 0.61005 0.61242 0.62887 0.63277 0.64544 0.65299 0.66272 0.67115 0.67632 0.68706 0.70061 0.70570 0.72979 0.77912 0.79402 0.81257 0.82214 0.85160 0.85767 0.87455 0.89374 0.89706 0.90241 0.91441 0.92849 0.93319 0.93718 0.93870 0.94156 0.95889 0.96770 0.98039 0.98576 0.99579 1.00147 1.00997 1.02505 1.03733 1.04612 1.06027 1.06407 1.08238 1.09242 1.10110 1.10906 1.11229 1.12103 1.12496 1.13856 1.15227 1.16118 1.17665 1.18219 1.19354 1.21017 1.23012 1.23561 1.24812 1.26757 1.28443 1.30601 1.32058 1.35399 1.37977 1.39409 1.47345 1.47818 1.50371 1.57438 1.61993 1.68452 1.79183 4.63869 4.74216 4.76918 6.27546 22.25684 22.26910 22.46965 22.51499 22.51671 22.54518 22.54764 22.54972 22.59001 22.60946 22.62004 22.62110 22.64736 22.65950 22.66185 22.67006 22.67564 22.68566 22.75995 22.76149 41.46672 41.48756 41.50976 41.56247 166.63978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 P 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 H H H H H H H 1.342394 -0.483230 -0.544619 -0.532066 -0.588555 -0.008388 -0.429553 -0.409223 -0.361969 -0.331102 -0.354999 -0.726237 -0.696323 0.373777 0.367605 -0.340772 -0.330913 -0.377608 -0.374983 -0.202450 -0.204603 -0.196198 -0.192931 -0.247272 -0.248211 0.219057 0.200067 0.187891 0.207327 0.234791 0.191962 0.204078 0.234226 0.231864 0.194632 0.195418 0.231660 0.216031 0.221554 0.210536 0.211169 0.217041 0.297670 0.288197 0.254973 0.258234 0.231492 0.231887 0.231957 0.231839 0.231246 0.231630 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 P O O O O C C C C C C C C C C C C C C C C C C C C 1.342394 -0.483230 -0.544619 -0.532066 -0.588555 0.210669 -0.041596 0.032896 0.034070 0.134988 0.035051 -0.056991 -0.057577 0.373777 0.367605 -0.043102 -0.042716 -0.122634 -0.116749 0.029042 0.027284 0.035759 0.038908 -0.016026 -0.016581 0.00000 1.33029996e+00 4.56248307e-02 5.65175687e-01 2.26559876e+02 6.94363135e+00 3.25387694e+02 3.27860627e+01 -4.30009653e-01 2.06467681e+02 -5.6864 -3.0976 -0.0009 -0.0007 0.0004 5.9546 11.1926 15.9754 20.4659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0781 15.9528 20.3673 22.3286 27.7887 31.1648 46.9886 57.1229 62.1396 75.1610 85.7209 113.5400 127.6288 140.7146 146.9506 164.0367 179.5876 195.3555 216.9547 226.0573 230.4184 238.9945 242.3807 269.1196 284.5712 290.2412 308.8357 371.5265 382.4013 409.4717 410.3105 443.8343 446.3406 479.4122 492.3417 496.8489 513.7345 527.9410 554.0068 605.2204 607.8937 638.6571 682.1957 691.4310 692.3426 729.2486 730.7957 760.7245 760.9742 762.5466 774.1571 806.2234 831.0800 837.0211 837.2500 845.7526 887.7986 909.8196 913.7883 914.9558 917.8611 965.5609 971.2520 971.5602 972.4841 985.4544 985.7304 990.4616 990.6227 991.3476 1021.9584 1022.5048 1024.9485 1038.2642 1057.4529 1077.2763 1079.3026 1081.5707 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