Gaussian 09 GINC-KIMIK2062 CBGUSER 000103485 EM64L-G09RevD.01 29-Jul-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 346.27299999999974 0 1 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7313.inp" -scrdir="/scratch/" chk=000103485.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 000103485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 22 22 23 23 24 24 25 25 26 26 27 21 22 21 28 5 6 8 29 7 30 31 9 32 33 10 11 34 35 36 37 38 39 13 40 14 41 13 14 15 42 43 16 17 19 44 20 45 19 20 21 46 47 23 24 25 48 26 49 27 50 27 51 28 1.3929 1.3976 1.2388 1.1621 1.546 1.5431 1.5333 1.0982 1.5097 1.0983 1.0988 1.5228 1.0951 1.0968 1.3858 1.3859 1.0941 1.0953 1.0956 1.0945 1.0938 1.0949 1.3949 1.0862 1.3949 1.0861 1.3949 1.3949 1.447 1.0866 1.0866 1.395 1.3948 1.3949 1.0866 1.3948 1.0865 1.3949 1.395 1.4542 1.0869 1.087 1.377 1.3771 1.3949 1.0855 1.395 1.0855 1.3949 1.0874 1.3949 1.0874 1.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 6 6 8 4 4 4 7 7 30 4 4 4 9 9 32 5 5 10 4 4 4 34 34 35 6 6 6 37 37 38 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 1 1 2 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 6 8 29 8 29 29 7 30 31 30 31 31 9 32 33 32 33 33 10 11 11 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 14 15 15 12 42 42 12 43 43 16 17 17 19 44 44 20 45 45 20 21 21 18 46 46 18 47 47 2 18 18 23 24 24 25 48 48 26 49 49 27 50 50 27 51 51 26 28 28 114.1238 111.1911 108.9469 109.1131 111.6376 108.5198 107.327 114.1526 110.36 109.8579 109.7523 107.4907 104.7708 113.7358 109.5103 110.1314 107.4154 108.9096 106.8814 119.3508 119.3421 121.3071 111.473 111.1775 110.8896 108.3023 106.7898 108.0306 111.0926 111.644 109.9448 108.6816 107.9904 107.3447 119.3411 121.178 119.4805 119.3494 121.2781 119.3725 119.9993 119.9975 120.0032 120.0057 117.3531 122.6144 119.9975 117.359 122.6193 119.9967 120.0115 119.9918 120.0064 122.5962 117.3749 120.0086 122.6033 117.362 119.9979 120.01 119.992 119.9948 118.3535 121.6503 120.0005 119.0989 120.9002 124.6629 110.9533 124.3798 118.6748 118.7013 122.6239 118.6801 121.2917 120.0282 118.6939 121.2841 120.0219 120.0142 119.1275 120.8583 119.9965 119.133 120.8705 119.9913 120.0422 119.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 3 3 28 28 27 27 51 51 -1 -2 179.9991 estimate D2E/DX2|estimate D2E/DX2 180.0133 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 22 22 21 21 6 6 6 8 8 8 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 6 6 6 29 29 29 4 4 30 30 31 31 4 4 4 32 32 32 33 33 33 5 5 11 11 5 5 10 10 7 7 40 40 7 7 41 41 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 15 15 44 44 15 15 45 45 20 20 21 21 19 19 21 21 19 19 20 20 1 1 24 24 1 1 23 23 22 22 48 48 22 22 49 49 23 23 50 50 24 24 51 51 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 18 23 24 7 30 31 7 30 31 7 30 31 9 32 33 9 32 33 9 32 33 34 35 36 34 35 36 34 35 36 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 13 40 13 40 14 41 14 41 12 42 12 42 12 43 12 43 10 42 10 42 11 43 11 43 16 17 16 17 19 44 19 44 20 45 20 45 18 46 18 46 18 47 18 47 16 46 16 46 17 47 17 47 1 2 1 2 25 48 25 48 26 49 26 49 27 50 27 50 27 51 27 51 26 28 26 28 25 28 25 28 -0.6994 -179.9959 89.9954 -90.0061 79.4802 -44.6772 -159.7117 -157.0688 78.7738 -36.2607 -40.1826 -164.34 80.6255 -179.8449 -59.668 57.5908 58.2555 178.4324 -64.3088 -59.8297 60.3473 177.6061 173.244 -65.8059 54.4033 -63.5714 57.3787 177.5878 55.226 176.1762 -63.6147 89.961 -90.0031 -145.5566 34.4793 -32.1547 147.8812 53.1149 -68.3792 172.5955 -68.237 170.2688 51.2436 176.3488 54.8546 -64.1706 -179.9608 0.2751 0.0026 -179.7615 179.9747 -0.0946 0.0113 179.942 -0.0175 -178.1845 179.7506 1.5836 -0.0102 -178.2649 -179.9422 1.803 0.0186 178.0857 -179.9584 -1.8913 -0.0046 178.155 179.9723 -1.868 -30.0069 150.0066 150.0162 -29.9704 -179.9788 -1.7531 0.0078 178.2335 179.9861 -1.9224 -0.0004 178.0911 -0.0046 -179.5907 -178.3213 2.0926 -0.0101 179.7471 -178.1998 1.5574 -0.0059 179.5662 -179.9022 -0.3301 0.0132 -179.7395 179.9095 0.1568 -30.6976 150.0034 149.406 -29.8929 179.9851 0.0226 -0.0133 -179.9758 -179.975 -0.0369 0.0234 179.9616 -0.004 179.9926 179.959 -0.0445 -0.0161 179.9997 -179.9551 0.0607 0.0106 179.9495 -179.9859 -0.047 -0.0004 -179.9394 179.9835 0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 15656 LenP2D= 48171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00238 0.00323 0.00336 0.00403 0.00471 0.00698 0.01316 0.01574 0.01644 0.01922 0.01951 0.01960 0.02092 0.02139 0.02152 0.02154 0.02156 0.02156 0.02157 0.02159 0.02161 0.02164 0.02167 0.02173 0.02174 0.02180 0.02203 0.02227 0.02231 0.02248 0.02268 0.02286 0.02319 0.02503 0.02642 0.03436 0.03517 0.04063 0.04653 0.04797 0.05128 0.05254 0.05453 0.05485 0.05520 0.05544 0.05608 0.06024 0.07417 0.08632 0.09172 0.12396 0.12962 0.14876 0.15669 0.15917 0.15982 0.15985 0.15994 0.15999 0.16000 0.16001 0.16003 0.16004 0.16007 0.16008 0.16019 0.16023 0.16052 0.16086 0.16145 0.17247 0.18034 0.21571 0.21980 0.21995 0.22231 0.22803 0.22968 0.23004 0.23403 0.23630 0.24130 0.24299 0.24658 0.24792 0.24960 0.25022 0.25177 0.25738 0.25993 0.26750 0.28407 0.29014 0.29692 0.30298 0.31732 0.33824 0.33867 0.33933 0.34037 0.34192 0.34210 0.34264 0.34282 0.34344 0.34415 0.34594 0.35108 0.35116 0.35163 0.35189 0.35206 0.35215 0.35222 0.35236 0.35276 0.35280 0.35341 0.35650 0.38015 0.38975 0.40018 0.41210 0.42190 0.42341 0.42445 0.42759 0.42963 0.43451 0.43612 0.46220 0.46435 0.46473 0.46483 0.46503 0.46519 0.46548 0.47127 0.47762 0.47842 0.49047 0.52037 0.71196 0.88634 1.25740 RFO step: Lambda=-8.78359946D-08. 1 2 3 0.00183497 0.00000173 0.00000000 0.00000090 0.00000005 0.00000005 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 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 2.69107 2.67795 2.36571 2.26100 2.95624 2.93235 2.92297 2.10079 2.87268 2.09410 2.09486 2.91896 2.09303 2.09903 2.68470 2.68057 2.08669 2.09288 2.09080 2.09142 2.08791 2.08903 2.66026 2.07331 2.66407 2.07239 2.69030 2.68702 2.81197 2.07100 2.07079 2.69306 2.69405 2.65577 2.06921 2.65327 2.06918 2.68409 2.68562 2.80184 2.06513 2.06907 2.67671 2.67945 2.65244 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2.87259 2.09411 2.09484 2.91895 2.09304 2.09904 2.68465 2.68061 2.08671 2.09289 2.09080 2.09143 2.08788 2.08904 2.66028 2.07330 2.66407 2.07239 2.69029 2.68705 2.81190 2.07100 2.07079 2.69309 2.69405 2.65576 2.06920 2.65327 2.06916 2.68410 2.68561 2.80179 2.06513 2.06908 2.67665 2.67949 2.65248 2.06648 2.66271 2.05899 2.69088 2.06739 2.68516 2.06808 2.71860 2.18516 1.93932 1.91435 1.87778 1.95868 1.88135 1.88961 1.99021 1.89209 1.88350 1.92095 1.90906 1.86349 1.99573 1.89841 1.89575 1.89959 1.91149 1.85792 2.10349 2.12684 2.05278 1.94957 1.93194 1.93989 1.88141 1.87801 1.88019 1.93562 1.95407 1.93550 1.88162 1.87863 1.87530 2.11747 2.08144 2.08416 2.11712 2.08116 2.08489 2.05338 2.11478 2.11502 2.11263 2.08165 2.08818 2.11297 2.08105 2.08864 2.11249 2.11423 2.05646 2.11812 2.08492 2.07968 2.11468 2.08672 2.08133 2.07906 2.14777 2.05635 2.09705 2.10320 2.08289 2.10100 2.11124 2.07089 2.15900 1.92917 2.19502 1.97257 2.19958 2.11103 2.09386 2.07513 2.11419 2.07053 2.10417 2.10849 2.09431 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0.00031 -3.14080 0.00006 -3.14127 3.14109 -0.00025 -0.00006 3.14132 3.14103 -0.00077 0.00017 -3.14125 3.14151 0.00009 -0.00017 3.14125 -3.14156 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.008190 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720345e-07 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 22 22 23 23 24 24 25 25 26 26 27 21 22 21 28 5 6 8 29 7 30 31 9 32 33 10 11 34 35 36 37 38 39 13 40 14 41 13 14 15 42 43 16 17 19 44 20 45 19 20 21 46 47 23 24 25 48 26 49 27 50 27 51 28 1.4241 1.4171 1.2519 1.1965 1.5644 1.5517 1.5468 1.1117 1.5202 1.1081 1.1086 1.5446 1.1076 1.1108 1.4207 1.4185 1.1042 1.1075 1.1064 1.1067 1.1049 1.1055 1.4077 1.0971 1.4098 1.0967 1.4236 1.4219 1.488 1.0959 1.0958 1.4251 1.4256 1.4054 1.095 1.4041 1.095 1.4204 1.4212 1.4827 1.0928 1.0949 1.4165 1.4179 1.4036 1.0935 1.409 1.0896 1.424 1.094 1.4209 1.0944 1.4386 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 5 6 6 8 4 4 4 7 7 30 4 4 4 9 9 32 5 5 10 4 4 4 34 34 35 6 6 6 37 37 38 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 1 1 2 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 6 8 29 8 29 29 7 30 31 30 31 31 9 32 33 32 33 33 10 11 11 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 14 15 15 12 42 42 12 43 43 16 17 17 19 44 44 20 45 45 20 21 21 18 46 46 18 47 47 2 18 18 23 24 24 25 48 48 26 49 49 27 50 50 27 51 51 26 28 28 125.1999 111.1092 109.6877 107.5883 112.226 107.7922 108.2689 114.0378 108.4106 107.9205 110.0617 109.3683 106.7705 114.3529 108.7668 108.615 108.8377 109.5197 106.4534 120.514 121.8632 117.619 111.6974 110.6932 111.1463 107.7987 107.6064 107.7262 110.904 111.9626 110.8922 107.8088 107.638 107.447 121.3224 119.2529 119.4181 121.2999 119.2413 119.4577 117.6571 121.1679 121.1748 121.0389 119.2792 119.6409 121.0619 119.2464 119.6617 121.0372 121.1307 117.832 121.3562 119.4536 119.1636 121.1584 119.5575 119.258 119.1241 123.0565 117.8193 120.151 120.5047 119.3415 120.378 120.9676 118.6514 123.6993 110.5398 125.761 113.0223 126.0262 120.951 119.9695 118.8919 121.1386 118.6355 120.5615 120.803 119.9963 120.2491 119.7546 121.1215 119.4021 119.4764 119.3262 120.2174 120.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 3 28 27 51 -1 180.0771 -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 22 22 21 21 6 6 6 8 8 8 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 6 6 6 29 29 29 4 4 30 30 31 31 4 4 4 32 32 32 33 33 33 5 5 11 11 5 5 10 10 7 7 40 40 7 7 41 41 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 15 15 44 44 15 15 45 45 20 20 21 21 19 19 21 21 19 19 20 20 1 1 24 24 1 1 23 23 22 22 48 48 22 22 49 49 23 23 50 50 24 24 51 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 18 23 24 7 30 31 7 30 31 7 30 31 9 32 33 9 32 33 9 32 33 34 35 36 34 35 36 34 35 36 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 13 40 13 40 14 41 14 41 12 42 12 42 12 43 12 43 10 42 10 42 11 43 11 43 16 17 16 17 19 44 19 44 20 45 20 45 18 46 18 46 18 47 18 47 16 46 16 46 17 47 17 47 1 2 1 2 25 48 25 48 26 49 26 49 27 50 27 50 27 51 27 51 26 28 26 28 25 28 25 -0.3326 179.6156 179.2574 -1.0026 65.4178 -57.561 -172.8544 -169.9171 67.1041 -48.1893 -52.3562 -175.335 69.3716 -172.3463 -50.4678 65.0061 64.4332 -173.6883 -58.2144 -54.6961 67.1824 -177.3437 176.6396 -63.2301 56.4442 -59.3449 60.7855 -179.5402 59.5044 179.6348 -60.6909 72.7094 -106.5582 -165.2152 15.5172 -48.2157 132.5167 56.1618 -64.3046 175.6976 -65.6778 173.8557 53.858 178.3167 57.8503 -62.1475 -179.0456 1.8937 0.2523 -178.8083 179.1447 -0.4654 -0.1432 -179.7533 -0.1197 -177.7833 178.9394 1.2758 -0.1008 -178.1007 179.5085 1.5086 -0.1253 177.5299 -179.9641 -2.3089 0.2339 178.2256 -179.9273 -1.9356 -30.8972 149.204 149.2697 -30.6291 179.9826 -1.9068 -0.1154 177.9952 179.8322 -2.0414 -0.0697 178.0567 0.1728 179.5502 -177.9432 1.4343 0.1967 179.5534 -177.9352 1.4215 -0.0444 -179.4291 -179.9416 0.6737 -0.1382 -179.5097 179.7643 0.3929 0.4115 -179.6416 -179.4869 0.46 179.7547 -0.2189 -0.0001 -179.9737 -179.7292 0.289 -0.0082 -179.99 0.0076 -179.9838 179.9806 -0.0108 0.0091 179.9902 179.9908 -0.028 -0.0067 -179.9826 179.9847 0.0088 -0.0018 179.9741 -179.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27299999999974 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7491430 0.0410779 0.0408240 -9.95823 -9.94712 -9.93728 -9.93716 -9.93108 -9.93077 -9.92714 -9.92592 -9.91949 -9.91906 -9.91609 -9.91404 -9.91382 -9.91205 -9.90865 -9.90823 -9.90551 -9.90446 -9.90168 -9.89283 -9.88727 -9.87892 -9.87793 -1.04548 -0.96050 -0.85620 -0.82333 -0.81686 -0.79677 -0.75366 -0.73939 -0.72502 -0.71681 -0.70067 -0.69248 -0.68872 -0.66330 -0.63970 -0.61584 -0.59386 -0.58350 -0.58083 -0.56590 -0.55003 -0.54406 -0.52980 -0.52490 -0.50596 -0.50174 -0.47293 -0.46658 -0.44509 -0.43774 -0.43032 -0.42286 -0.41967 -0.41255 -0.40940 -0.40524 -0.40301 -0.40001 -0.39353 -0.39101 -0.38663 -0.38250 -0.37745 -0.37599 -0.36094 -0.35667 -0.34994 -0.34797 -0.33842 -0.33523 -0.33136 -0.32838 -0.31984 -0.31630 -0.31319 -0.30691 -0.30394 -0.30224 -0.30114 -0.28905 -0.28055 -0.27831 -0.27287 -0.26183 -0.25923 -0.24846 -0.24451 -0.23854 -0.23727 -0.21037 -0.09225 -0.08196 -0.06481 -0.05353 -0.04201 -0.03995 -0.00593 0.00634 0.02878 0.05832 0.07453 0.07808 0.08077 0.08789 0.09438 0.09906 0.09945 0.10750 0.10981 0.11325 0.11540 0.12542 0.12721 0.13059 0.13153 0.13297 0.13715 0.14603 0.14902 0.15278 0.15604 0.16196 0.16813 0.17289 0.17697 0.18055 0.18198 0.18667 0.18929 0.19192 0.19730 0.19959 0.20340 0.20916 0.21263 0.21298 0.21831 0.22110 0.22735 0.22912 0.24273 0.25100 0.25527 0.26429 0.26721 0.26863 0.27196 0.27800 0.28339 0.28643 0.28869 0.29238 0.29718 0.30002 0.30570 0.30653 0.30874 0.31307 0.31715 0.31779 0.32537 0.32984 0.33107 0.33185 0.33898 0.34194 0.35023 0.35322 0.35650 0.36269 0.36609 0.36872 0.37315 0.37623 0.37789 0.37976 0.38449 0.38784 0.39327 0.39827 0.40422 0.40875 0.40985 0.41453 0.41685 0.42137 0.42435 0.42909 0.43765 0.43950 0.44101 0.44931 0.45383 0.45514 0.45881 0.46307 0.47147 0.47698 0.47933 0.48875 0.49229 0.50279 0.51069 0.51346 0.52278 0.52998 0.54012 0.55427 0.56762 0.57798 0.58226 0.60399 0.61481 0.62148 0.62273 0.62766 0.63659 0.64051 0.64418 0.65520 0.66339 0.67019 0.67249 0.67853 0.68965 0.69358 0.69729 0.70563 0.73588 0.74521 0.75305 0.76597 0.77455 0.78672 0.81156 0.82772 0.85813 0.86676 0.87699 0.87893 0.89795 0.90822 0.91778 0.92251 0.92901 0.93540 0.93950 0.95044 0.97581 0.98626 0.99208 0.99730 1.00261 1.01078 1.02394 1.03285 1.03497 1.04617 1.04861 1.05181 1.06097 1.07725 1.08707 1.08858 1.10400 1.13082 1.14336 1.15565 1.15849 1.16803 1.17752 1.18790 1.20168 1.20992 1.22543 1.23352 1.26727 1.29871 1.31219 1.33000 1.34192 1.36097 1.39106 1.41535 1.44053 1.45229 1.47013 1.50740 1.69365 1.76468 22.25830 22.29303 22.42139 22.47798 22.49620 22.51016 22.55182 22.55806 22.56628 22.58181 22.58649 22.60477 22.62993 22.66001 22.66492 22.66909 22.68375 22.68859 22.70417 22.73276 22.73573 22.74128 22.77519 22.79808 22.83331 31.49345 41.53767 41.54812 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 7.5883 -0.9034 1.1174 7.7232 -216.8565 -168.1198 -150.3276 1.3695 -5.8252 7.5079 -38.4218 10.3148 28.1070 1.3695 -5.8252 7.5079 855.8096 4.5094 -2.1091 -58.4977 43.9032 16.3133 -40.8527 11.7143 -1.7809 -38.8969 -42346.3905 -1264.6955 -946.7133 -426.0435 -158.2730 198.5251 1.2294 -49.4179 -5.2280 -5678.6052 -5329.1443 -357.1116 277.3219 16.7604 79.0526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236688 0.0403203 0.0390112 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= 291 291 291 291 291 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 15445 LenP2D= 47408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.93D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1169.57209779995 -1169.57961814422 -0.007520344269 -1169.85771396619 -0.278095821963 -1169.09122136074 0.766492605449 -1170.01450362799 -0.923282267253 -1170.07068426782 -0.056180639830 -1170.07714630309 -0.006462035265 -1170.07789289981 -0.000746596720 -1170.07797029345 -0.000077393646 -1170.07798374662 -0.000013453167 -1170.07812803309 -0.000144286469 -1170.07814250407 -0.000014470981 -1170.07813888383 0.000003620236 -1170.07814285512 -0.000003971289 -1170.07814300560 -0.000000150476 -1170.07814300785 -0.000000002250 -1170.07814300792 -0.000000000073 -1170.07814300803 -0.000000000108 -1170.07814301 18 1.165931931371e+03 -7.076897329953e+03 2.563230043801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 2.98547598e+00 -3.55444004e-01 4.39636750e-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 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006354413 -0.007119645 0.008093681 -0.016494289 0.006344906 -0.010263787 -0.073611047 -0.003432762 -0.002385054 0.007657450 0.003847630 -0.004847677 -0.003393176 0.006479886 0.003469855 -0.003633067 -0.000558438 0.005020806 0.039895089 0.000351952 -0.001381280 0.001278024 -0.002550451 0.002638234 0.002503639 -0.003478316 -0.002500435 -0.012461016 0.001096004 0.011477947 -0.012072483 -0.002262400 -0.013188688 -0.006692617 -0.000330954 -0.000717866 0.009838278 0.002294508 0.015600088 0.011500408 -0.003184907 -0.013700983 0.008696647 -0.000082414 0.001054408 -0.015162844 -0.003368313 0.011031859 -0.014527961 0.004050503 -0.013393468 -0.004882376 -0.004372711 0.004460446 0.007462758 -0.005387863 0.014768407 0.004635704 0.006266928 -0.013136711 0.014511097 0.009682619 -0.008343561 0.009168259 -0.001982973 0.003451308 -0.008087350 -0.014356760 -0.014597682 -0.010812037 0.011534039 0.015452966 0.003688384 -0.012765077 -0.013527619 0.001828834 0.011810485 0.014916653 -0.016701377 -0.000448373 -0.000697017 0.062728509 0.002888282 0.001950208 -0.006392158 -0.002809959 0.003869377 0.004049763 -0.001254272 -0.006374909 0.003519387 0.001290318 0.006308863 -0.008158192 0.001953363 -0.003069957 0.003827439 0.006191311 -0.004574330 0.004004573 -0.005751309 0.001170011 0.005018425 0.003128914 -0.004701351 -0.000395213 0.004792547 0.004917949 -0.002698423 -0.004261421 0.005758339 0.006428894 -0.000955340 0.002618522 -0.000073027 -0.005638378 -0.004862839 0.004837944 0.001687634 0.004581442 0.005289657 -0.000317329 -0.003758324 -0.007504544 0.001054906 0.001807708 -0.007125391 -0.000825681 -0.002907677 0.006432594 -0.000686118 0.002389068 0.006429509 0.000870334 -0.001472304 -0.006029656 -0.002043442 0.000905358 -0.005730850 0.001611764 -0.002717595 0.004835053 -0.001780602 -0.002782614 0.004344360 0.003045488 0.002552209 -0.003872858 -0.001994821 -0.002316582 -0.004253140 0.001726708 0.001954597 0.073611047 0.010899209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.10971072417 -1170.11003868458 -0.000327960408 -1170.11004228867 -0.000003604094 -1170.11017769208 -0.000135403409 -1170.11018445960 -0.000006767521 -1170.11017784552 0.000006614082 -1170.11018697347 -0.000009127950 -1170.11018756564 -0.000000592170 -1170.11018758053 -0.000000014885 -1170.11018758106 -0.000000000537 -1170.11018758112 -0.000000000053 -1170.11018758114 -0.000000000025 -1170.11018758 12 1.164025127795e+03 -6.991913110175e+03 2.521766868947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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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0.073708 0.076253 0.085256 0.087969 0.094434 0.097171 0.100342 0.103242 0.107061 0.111102 0.118931 0.121893 0.123158 0.129990 0.133788 0.135979 0.139232 0.142392 0.145637 0.156771 0.161230 0.162990 0.164133 0.167715 0.170303 0.174954 0.178327 0.178860 0.184897 0.188994 0.192010 0.199154 0.201004 0.201876 0.205238 0.209660 0.217915 0.219375 0.230863 0.231884 0.239992 0.251532 0.253995 0.258527 0.263115 0.267641 0.272301 0.274556 0.276571 0.284242 0.286906 0.288727 0.292694 0.298433 0.304509 0.306947 0.308377 0.310762 0.311062 0.317951 0.320686 0.325539 0.326699 0.334262 0.337245 0.338701 0.340550 0.349647 0.354153 0.360218 0.360494 0.364977 0.367544 0.371853 0.373347 0.374055 0.379357 0.380746 0.385568 0.392335 0.394827 0.402695 0.407020 0.407740 0.411766 0.412822 0.418526 0.424413 0.425745 0.430752 0.436796 0.444730 0.445386 0.446323 0.451746 0.456121 0.461845 0.467191 0.467936 0.473879 0.484960 0.490205 0.493041 0.503739 0.514566 0.526019 0.539828 0.545560 0.553038 0.565179 0.583034 0.585297 0.604081 0.605179 0.611484 0.612684 0.616941 0.622594 0.632840 0.642736 0.645870 0.656333 0.667224 0.683992 0.695216 0.705575 0.716076 0.719221 0.741559 0.749763 0.761641 0.784384 0.806636 0.813685 0.824205 0.843930 0.861363 0.870936 0.877652 0.879286 0.892471 0.899207 0.920816 0.926939 0.927502 0.943505 0.945872 0.962879 0.983702 0.988229 0.999687 1.002528 1.016098 1.025925 1.027912 1.031369 1.043472 1.051582 1.053471 1.062127 1.069850 1.071906 1.090080 1.092979 1.122053 1.132077 1.153476 1.161817 1.172017 1.187965 1.192217 1.202325 1.224742 1.226303 1.234919 1.271249 1.281382 1.305786 1.329596 1.348802 1.354198 1.395380 1.405608 1.419494 1.439023 1.465531 1.475673 1.677473 1.740000 22.245926 22.283205 22.407692 22.479318 22.490470 22.506342 22.545375 22.551952 22.556634 22.567977 22.570442 22.595207 22.615766 22.643012 22.646371 22.665992 22.669973 22.680184 22.691283 22.703376 22.718369 22.722935 22.747626 22.765686 22.791628 31.481059 41.502317 41.537203 29.114857 29.116593 22.048159 15.956424 15.957399 15.955379 15.947779 15.954321 15.954857 15.953523 15.954648 15.954082 15.954021 15.954082 15.954117 15.954057 15.955452 15.953944 15.953984 15.954098 15.954212 15.954160 15.954472 15.959783 15.956365 15.958365 15.956886 15.957606 2.509250 2.792205 2.153656 1.559712 1.563851 1.493322 1.463428 1.605063 1.639112 1.624776 1.601370 1.593035 1.614922 1.443199 1.687617 1.570879 1.507892 1.558344 1.439774 1.450310 1.510142 1.653256 1.468015 1.285070 1.212843 1.265819 1.360461 1.591307 1.322694 1.349951 1.509987 1.592878 1.263505 1.488394 1.253852 1.248778 1.425208 1.216799 1.189665 1.177261 1.665893 1.194723 1.116942 1.091356 1.237401 1.074885 1.598313 1.236918 1.230372 1.235174 1.377599 1.665689 1.346091 1.487494 1.312138 1.318768 1.968575 1.378015 1.503385 1.693686 1.297455 1.145035 1.261643 1.296736 1.156910 1.182425 2.431169 1.147102 1.614021 1.335418 1.734130 1.647870 1.399669 1.363863 1.599507 1.517564 1.876252 1.800231 1.893119 2.294217 1.475537 1.107008 1.396980 1.285663 1.398972 1.357859 1.718767 1.157825 1.622200 1.038663 1.121190 1.377271 1.163494 1.246604 1.564438 1.160455 1.308853 1.125748 1.376707 1.235393 1.335108 2.023914 1.171477 1.333034 1.405810 1.388564 1.198704 1.434266 1.238861 1.408970 1.199936 1.120173 1.003033 1.117841 1.304257 1.336602 1.203250 1.163392 1.214962 1.420187 1.281391 1.834043 1.679175 1.535268 1.487878 1.740990 1.398984 1.308508 1.195491 1.451216 1.266187 1.357253 1.460073 1.909845 1.409882 1.481879 1.451496 1.441141 1.388788 1.465093 1.438803 1.345850 1.615121 1.485600 1.907583 1.695101 1.632606 1.484876 1.694766 1.740280 1.785668 1.626618 1.706192 1.976779 1.903023 1.753508 1.598957 1.897006 1.696007 1.732262 1.795530 1.788992 2.251587 2.060880 1.869315 2.013604 1.911173 2.010668 1.799150 1.490217 1.818595 1.870224 1.861723 2.250687 2.203932 2.097319 1.828542 1.883959 2.237729 1.967941 1.819787 2.219440 1.661492 2.181201 1.921310 2.260286 2.003400 1.790248 2.054677 2.123574 2.148980 2.390609 2.994780 3.248332 2.024075 2.422933 2.504007 2.188301 3.023024 2.581907 2.396043 2.353335 2.171632 2.370686 2.063409 1.892966 1.905185 2.584315 2.059480 2.114892 2.253628 2.124880 2.448933 2.433403 2.637298 2.304412 3.864151 2.943106 2.552641 2.877703 2.701937 2.804473 2.824362 3.003486 3.053740 2.924063 2.981301 3.016199 2.950308 3.017994 3.015522 3.026840 3.086950 2.867155 2.925614 3.030413 2.941245 3.082488 2.648435 3.087469 2.930697 3.110796 2.911647 2.868034 2.593102 2.584550 2.693468 2.743535 2.669183 2.644780 2.694952 2.913751 2.600734 2.723682 2.746978 2.728728 2.847904 2.998143 2.756003 3.570274 2.735854 3.041287 2.983929 2.800439 2.871007 2.958654 2.971505 2.949469 5.080894 5.356623 57.410819 57.410039 57.409155 57.410180 57.413679 57.413555 57.407351 57.410743 57.408334 57.407469 57.403217 57.405143 57.402343 57.394778 57.393663 57.391978 57.372917 57.388697 57.396939 57.398313 57.399497 57.399904 57.381109 57.384308 57.379056 80.059573 105.848457 105.840077 1.164025127795D+03 PT18967.200S 2017-07-29T20:41:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85933 0.94334 0.90793 1.04858 1.18748 1.22356 0.22795 0.36532 0.40527 1.13252 0.85914 0.97600 0.85732 1.25540 1.07784 1.04993 0.35709 0.31973 0.31895 1.16037 0.82966 0.94758 0.74672 1.08892 0.82495 0.82250 0.15144 0.21282 0.21112 1.17434 0.81413 0.72892 0.52972 0.87514 0.85954 0.88024 0.04989 0.02468 0.07360 1.17423 0.81406 0.72141 0.70722 0.87256 0.88534 0.93406 0.10339 0.13971 0.24762 1.17427 0.81423 0.72634 0.60049 0.91973 0.87330 0.88029 0.17576 0.06957 0.14604 1.17436 0.81388 0.76021 0.35932 0.92139 0.76024 0.92518 -0.15154 0.17313 -0.25647 1.17422 0.81429 0.72608 0.69209 0.88472 0.92460 0.91339 0.15660 0.24068 0.22703 1.17421 0.81433 0.72529 0.68002 0.91955 0.88400 0.92219 0.22430 0.14986 0.22750 1.17433 0.81394 0.74968 0.54905 0.93353 0.77471 0.93362 0.10442 0.24411 0.17716 1.17433 0.81395 0.75092 0.54042 0.93671 0.77245 0.93340 0.11676 0.24749 0.15760 1.17426 0.81378 0.75640 0.39637 0.92483 0.79650 0.93078 -0.11243 0.18952 -0.24744 1.17433 0.81393 0.75064 0.55076 0.93967 0.77034 0.92842 0.10972 0.23176 0.14007 1.17433 0.81392 0.75001 0.55686 0.93793 0.76954 0.93126 0.09494 0.23429 0.16010 1.17431 0.81374 0.76255 0.39179 0.93755 0.77561 0.92127 -0.11119 0.14716 -0.21673 1.17432 0.81394 0.74940 0.55289 0.93290 0.78737 0.92300 0.07460 0.22610 0.17650 1.17432 0.81394 0.74971 0.55506 0.93540 0.78768 0.92042 0.09338 0.22469 0.15493 1.17424 0.81387 0.75558 0.40770 0.89867 0.83207 0.92850 -0.07158 0.17450 -0.19951 1.17436 0.81392 0.75249 0.56349 0.94319 0.75853 0.92586 0.08659 0.20934 0.13811 1.17436 0.81392 0.75256 0.56418 0.93805 0.75834 0.92984 0.08874 0.20960 0.16601 1.17455 0.81372 0.80400 0.24966 0.93451 0.77569 0.76992 0.11840 0.12114 0.15874 1.17437 0.81390 0.77939 0.27400 0.76071 0.89484 0.91528 -0.08844 0.04019 -0.00508 1.17432 0.81403 0.75415 0.52353 0.93731 0.84765 0.86614 0.07209 0.18610 0.17289 1.17431 0.81403 0.75424 0.51885 0.93296 0.84489 0.87361 0.05593 0.18857 0.18463 1.17436 0.81400 0.75540 0.55432 0.92844 0.83548 0.86180 0.08661 0.18363 0.16973 1.17436 0.81399 0.75532 0.55594 0.93341 0.83204 0.86033 0.10683 0.17473 0.16026 1.17425 0.81404 0.75732 0.36576 0.87861 0.88266 0.89918 -0.09235 -0.01513 -0.08993 1.17454 0.81360 0.78530 0.29794 0.96660 0.80094 0.80031 0.15200 0.23195 0.24097 0.52126 0.25909 0.51732 0.26932 0.51787 0.28005 0.52177 0.25332 0.51875 0.28627 0.51702 0.25172 0.51514 0.27095 0.51609 0.26919 0.51525 0.27093 0.51705 0.25949 0.51548 0.26715 0.52078 0.23342 0.52116 0.22742 0.52129 0.23704 0.52133 0.23650 0.52007 0.23184 0.51977 0.22991 0.51713 0.22219 0.51615 0.21708 0.51404 0.22203 0.51434 0.22406 0.51603 0.21928 0.51605 0.21974 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 O O N C C C C C 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 -0.301048 -0.203939 0.003920 -0.010198 -0.599610 -0.380028 0.520299 -0.753690 -0.721242 -0.454563 -0.444036 0.377431 -0.409628 -0.423169 0.403949 -0.411007 -0.409530 0.285954 -0.365868 -0.395605 0.079682 0.440826 -0.348209 -0.342017 -0.363754 -0.367213 0.425595 -0.264151 0.219646 0.213359 0.202085 0.224909 0.194975 0.231258 0.213906 0.214723 0.213818 0.223459 0.217374 0.245792 0.251427 0.241666 0.242167 0.248095 0.250317 0.260678 0.266767 0.263927 0.261599 0.264693 0.264212 0.00000 -9.95972 -9.95106 -9.94134 -9.94043 -9.94042 -9.93884 -9.93420 -9.92987 -9.92949 -9.92937 -9.92795 -9.92522 -9.92456 -9.92422 -9.91870 -9.91837 -9.91515 -9.91500 -9.90867 -9.90415 -9.89186 -9.88648 -9.88381 -1.03096 -0.96045 -0.84042 -0.81069 -0.80648 -0.78944 -0.74856 -0.73393 -0.71870 -0.70807 -0.69825 -0.68898 -0.68587 -0.65968 -0.64004 -0.61800 -0.58669 -0.58238 -0.57647 -0.56586 -0.55058 -0.54296 -0.52815 -0.51592 -0.50251 -0.49898 -0.47379 -0.45444 -0.43707 -0.43563 -0.42597 -0.42453 -0.41783 -0.41245 -0.40718 -0.40542 -0.40177 -0.39975 -0.39508 -0.38978 -0.38529 -0.38261 -0.37885 -0.37209 -0.36203 -0.35282 -0.34614 -0.34155 -0.33944 -0.33612 -0.33164 -0.32846 -0.32424 -0.31995 -0.31549 -0.30606 -0.30341 -0.30175 -0.29766 -0.29483 -0.28927 -0.28115 -0.27646 -0.26055 -0.25578 -0.24830 -0.24656 -0.23838 -0.23134 -0.21382 -0.11097 -0.08092 -0.06438 -0.05842 -0.04979 -0.04762 -0.01650 -0.00003 0.02694 0.04189 0.07174 0.07371 0.07625 0.08526 0.08797 0.09443 0.09717 0.10034 0.10324 0.10706 0.11110 0.11893 0.12189 0.12316 0.12999 0.13379 0.13598 0.13923 0.14239 0.14564 0.15677 0.16123 0.16299 0.16413 0.16771 0.17030 0.17495 0.17833 0.17886 0.18490 0.18899 0.19201 0.19915 0.20100 0.20188 0.20524 0.20966 0.21791 0.21938 0.23086 0.23188 0.23999 0.25153 0.25399 0.25853 0.26312 0.26764 0.27230 0.27456 0.27657 0.28424 0.28691 0.28873 0.29269 0.29843 0.30451 0.30695 0.30838 0.31076 0.31106 0.31795 0.32069 0.32554 0.32670 0.33426 0.33725 0.33870 0.34055 0.34965 0.35415 0.36022 0.36049 0.36498 0.36754 0.37185 0.37335 0.37406 0.37936 0.38075 0.38557 0.39233 0.39483 0.40269 0.40702 0.40774 0.41177 0.41282 0.41853 0.42441 0.42574 0.43075 0.43680 0.44473 0.44539 0.44632 0.45175 0.45612 0.46184 0.46719 0.46794 0.47388 0.48496 0.49021 0.49304 0.50374 0.51457 0.52602 0.53983 0.54556 0.55304 0.56518 0.58303 0.58530 0.60408 0.60518 0.61148 0.61268 0.61694 0.62259 0.63284 0.64274 0.64587 0.65633 0.66722 0.68399 0.69522 0.70558 0.71608 0.71922 0.74156 0.74976 0.76164 0.78438 0.80664 0.81369 0.82420 0.84393 0.86136 0.87094 0.87765 0.87929 0.89247 0.89921 0.92082 0.92694 0.92750 0.94350 0.94587 0.96288 0.98370 0.98823 0.99969 1.00253 1.01610 1.02592 1.02791 1.03137 1.04347 1.05158 1.05347 1.06213 1.06985 1.07191 1.09008 1.09298 1.12205 1.13208 1.15348 1.16182 1.17202 1.18796 1.19222 1.20232 1.22474 1.22630 1.23492 1.27125 1.28138 1.30579 1.32960 1.34880 1.35420 1.39538 1.40561 1.41949 1.43902 1.46553 1.47567 1.67747 1.74000 22.24593 22.28321 22.40769 22.47932 22.49047 22.50634 22.54538 22.55195 22.55663 22.56798 22.57044 22.59521 22.61577 22.64301 22.64637 22.66599 22.66997 22.68018 22.69128 22.70338 22.71837 22.72293 22.74763 22.76569 22.79163 31.48106 41.50232 41.53720 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85936 0.94339 0.89940 1.04321 1.18682 1.21278 0.24865 0.37466 0.41302 1.13252 0.85915 0.97525 0.86078 1.26244 1.07067 1.04592 0.38366 0.32118 0.32162 1.16045 0.82962 0.95327 0.76627 1.04939 0.82890 0.82285 0.16244 0.22176 0.22622 1.17438 0.81414 0.72699 0.54861 0.86438 0.85076 0.87876 0.04667 0.02819 0.07945 1.17427 0.81410 0.72049 0.71112 0.86249 0.87946 0.93020 0.09751 0.13349 0.26743 1.17431 0.81425 0.72410 0.62024 0.92085 0.86167 0.86962 0.18305 0.06407 0.12831 1.17443 0.81394 0.75825 0.40704 0.91030 0.76123 0.89647 -0.15276 0.14603 -0.22735 1.17426 0.81431 0.72408 0.70186 0.87124 0.92083 0.91158 0.14739 0.24043 0.22694 1.17425 0.81436 0.72413 0.69093 0.91588 0.86859 0.91738 0.22903 0.14074 0.23412 1.17438 0.81398 0.74898 0.56786 0.92084 0.77729 0.91693 0.07160 0.24380 0.17681 1.17439 0.81399 0.75039 0.56417 0.92564 0.77767 0.90936 0.13594 0.24273 0.14965 1.17435 0.81387 0.75215 0.45726 0.90171 0.79691 0.90695 -0.12099 0.19905 -0.22288 1.17438 0.81397 0.74976 0.57161 0.93135 0.76974 0.91153 0.10950 0.23851 0.12746 1.17438 0.81397 0.75018 0.56703 0.92390 0.77031 0.91788 0.07682 0.23907 0.16080 1.17441 0.81382 0.75908 0.45486 0.91523 0.84705 0.82153 -0.11345 -0.08612 0.05015 1.17436 0.81398 0.74927 0.56682 0.92119 0.86450 0.83260 0.05943 0.18102 0.21994 1.17436 0.81398 0.74901 0.57416 0.92797 0.86329 0.82724 0.08931 0.17584 0.19670 1.17432 0.81391 0.75177 0.46940 0.87740 0.87999 0.86201 -0.05443 -0.03603 0.03820 1.17440 0.81394 0.75289 0.57595 0.93560 0.85280 0.81645 0.07128 0.17285 0.17432 1.17440 0.81396 0.75309 0.57801 0.92827 0.85390 0.82309 0.06320 0.17254 0.19293 1.17463 0.81377 0.80350 0.25958 0.90998 0.76411 0.76577 0.08555 0.14291 0.14530 1.17448 0.81402 0.77743 0.31088 0.74625 0.89644 0.87781 -0.06508 0.00281 0.06271 1.17435 0.81407 0.75124 0.55631 0.93656 0.85552 0.83521 0.10463 0.16815 0.19671 1.17435 0.81409 0.75334 0.53843 0.90423 0.88100 0.84438 -0.02239 0.20357 0.20843 1.17441 0.81404 0.75586 0.55731 0.91111 0.86384 0.82906 0.05445 0.18915 0.19307 1.17441 0.81398 0.75414 0.58592 0.93561 0.84583 0.81963 0.12802 0.13421 0.16971 1.17429 0.81410 0.75428 0.39512 0.86972 0.88847 0.87331 -0.10328 -0.06945 0.00763 1.17459 0.81366 0.78717 0.33165 0.94518 0.79520 0.78960 0.14335 0.24018 0.23537 0.51679 0.27912 0.51307 0.27995 0.51160 0.27948 0.51486 0.26394 0.51288 0.30245 0.51200 0.26283 0.51014 0.28103 0.51128 0.27684 0.51037 0.28023 0.51250 0.27117 0.51087 0.27145 0.51590 0.24973 0.51605 0.24628 0.51691 0.24744 0.51678 0.24725 0.51612 0.24129 0.51584 0.23955 0.51268 0.22436 0.51056 0.22191 0.51081 0.22882 0.50435 0.18291 0.51284 0.22686 0.51250 0.22843 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 O O N C C C C C 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 -0.313602 -0.233196 -0.021169 -0.012344 -0.590567 -0.360476 0.512416 -0.732906 -0.709431 -0.412471 -0.443941 0.341630 -0.397793 -0.394350 0.363442 -0.383104 -0.391848 0.223467 -0.340481 -0.353392 0.134904 0.402260 -0.392740 -0.299437 -0.342293 -0.361449 0.395823 -0.255953 0.204091 0.206982 0.208914 0.221205 0.184671 0.225164 0.208823 0.211884 0.209409 0.216336 0.217680 0.234369 0.237662 0.235648 0.235971 0.242595 0.244603 0.262966 0.267530 0.260376 0.312748 0.260307 0.259069 0.00000 3.37697822e+00 -6.40503066e-02 3.02487873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5834 -0.1628 0.7688 8.6193 -218.9544 -165.6302 -159.2782 -7.2464 2.9511 -7.3278 -37.6668 15.6574 22.0094 -7.2464 2.9511 -7.3278 941.1595 7.2411 -0.7929 -38.5956 153.8689 -67.6571 -18.9948 1.8560 -2.2693 -3.7636 -43529.2875 -1671.2901 -925.8431 -1787.9659 918.6506 -13.7645 178.3675 4.7897 195.8813 -6092.3403 -5647.5572 -406.8917 -24.9721 -66.6345 42.9324 0 -1170.1101876 5.119E-9 2.274E-5 -28.004359,11.6408826,16.3634765,-5.3875275,2.1940772,-5.4480706 C01 [X(C25H23N1O2)] 3.3769782 -0.0640503 0.3024879 @ 0.000002990 -0.000075282 0.000010523 0.000016089 -0.000047583 0.000047249 0.000047812 0.000017461 0.000015417 -0.000057189 -0.000001849 -0.000013612 -0.000014983 0.000006260 0.000003152 0.000012486 0.000015962 -0.000000447 0.000003701 -0.000027714 0.000044488 0.000009198 0.000006415 0.000003870 0.000008461 0.000001890 -0.000001727 0.000035830 -0.000008057 -0.000008907 0.000020662 -0.000002587 -0.000013425 -0.000043958 0.000001969 0.000008054 -0.000014505 -0.000009956 -0.000042554 -0.000021869 -0.000004629 0.000020401 0.000043102 0.000005948 -0.000006560 0.000006961 0.000013299 0.000005911 0.000005154 -0.000029551 0.000004142 -0.000028552 0.000012920 0.000018497 0.000006209 -0.000016302 -0.000010910 -0.000004651 0.000003080 0.000016795 0.000022579 0.000106904 -0.000091411 -0.000037174 0.000011833 0.000068741 0.000032750 0.000018928 -0.000040605 0.000003951 0.000015655 -0.000009140 -0.000038700 -0.000001771 -0.000017340 -0.000008404 -0.000000102 0.000007445 0.000030735 -0.000005362 0.000042843 -0.000056916 -0.000014766 -0.000051855 0.000003032 -0.000004330 -0.000004397 0.000000478 0.000003500 0.000002987 0.000020581 -0.000014295 -0.000003397 0.000001252 -0.000001462 -0.000014058 -0.000004367 0.000001974 -0.000005691 0.000008148 -0.000004931 0.000003072 -0.000000693 -0.000005241 -0.000004356 0.000003431 -0.000012495 -0.000000134 -0.000001523 0.000000787 -0.000005112 -0.000009937 0.000005172 -0.000015212 -0.000001402 -0.000001811 -0.000009286 -0.000014073 0.000008554 0.000007050 -0.000005645 0.000008861 0.000005529 0.000013997 -0.000001931 0.000011890 0.000024772 0.000019027 -0.000001345 -0.000014500 -0.000006954 -0.000002603 -0.000016843 0.000014936 0.000018770 0.000001977 0.000007443 0.000010098 0.000006272 0.000008624 0.000004579 -0.000007497 -0.000007632 0.000002632 0.000005727 -0.000009324 -0.000009769 0.000009978 -0.000005744 -0.000005032 -0.000004933 0.000004257 0.000004749 346.27299999999974 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000103485 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24212.inp" -scrdir="/scratch/" chk=000103485-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 000103485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000047 0.075276 0.023912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.0109418579 326 764 326 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 51 51 51 1.00e+00 60 F C25H23NO2 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 0 346.27299999999974 AuxInfo=1/0/N:9,8,6,10,11,25,26,13,14,16,17,19,20,23,24,5,28,4,7,27,12,15,18,22,21,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:51OO1N1CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s7;;s10s12;s11s12;s12;s15;s15;;s16s18;s17s18;s1s2s18;s1;s22;s22;s23;s24;s25s26;s3s27;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s16;s17;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236688 0.0403203 0.0390112 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 15445 LenP2D= 47408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.93D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1169.63855370572 -1169.60593869446 0.032615011255 -1169.90432377205 -0.298385077587 -1169.78902954298 0.115294229069 -1170.05814962967 -0.269120086688 -1170.10610226910 -0.047952639431 -1170.10832218120 -0.002219912101 -1170.10964353617 -0.001321354968 -1170.10982407937 -0.000180543198 -1170.10983494428 -0.000010864916 -1170.11008835420 -0.000253409918 -1170.11009693431 -0.000008580108 -1170.11009017898 0.000006755326 -1170.11009962883 -0.000009449843 -1170.11009984418 -0.000000215349 -1170.11009984694 -0.000000002767 -1170.11009984725 -0.000000000311 -1170.11009984730 -0.000000000051 -1170.11009985 18 1.164025705149e+03 -6.991914187643e+03 2.521767440790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 402653184 MDV= 402434495 LenX= 402434495 LenY= 402327778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652344 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= 550000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.43D+03 2.77D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 4.85D+02 7.12D+00. 153 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 2.21D+00 1.52D-01. 153 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.74D-03 4.61D-03. 103 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 4.27D-07 5.53D-05. 16 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 6.05D-11 6.76D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.05D-14 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 733 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 611.570 -16.693 244.526 16.733 32.371 161.793 946.572 -25.741 519.269 40.029 115.727 281.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7905.300S 2017-07-29T21:14:49.000+02:00 -18.83494 -18.77916 -14.01811 -10.05147 -9.99896 -9.95971 -9.95105 -9.94134 -9.94042 -9.94042 -9.93883 -9.93419 -9.92986 -9.92950 -9.92936 -9.92795 -9.92522 -9.92456 -9.92423 -9.91868 -9.91836 -9.91514 -9.91500 -9.90866 -9.90415 -9.89186 -9.88646 -9.88380 -1.03096 -0.96044 -0.84042 -0.81069 -0.80648 -0.78944 -0.74855 -0.73393 -0.71870 -0.70807 -0.69825 -0.68898 -0.68587 -0.65967 -0.64003 -0.61799 -0.58669 -0.58238 -0.57647 -0.56586 -0.55058 -0.54295 -0.52815 -0.51592 -0.50251 -0.49898 -0.47379 -0.45443 -0.43707 -0.43563 -0.42597 -0.42453 -0.41783 -0.41244 -0.40717 -0.40542 -0.40177 -0.39974 -0.39508 -0.38977 -0.38529 -0.38261 -0.37885 -0.37209 -0.36203 -0.35282 -0.34614 -0.34155 -0.33944 -0.33611 -0.33164 -0.32846 -0.32424 -0.31995 -0.31549 -0.30606 -0.30341 -0.30175 -0.29766 -0.29482 -0.28927 -0.28115 -0.27646 -0.26054 -0.25577 -0.24830 -0.24655 -0.23838 -0.23134 -0.21382 -0.11096 -0.08092 -0.06437 -0.05841 -0.04978 -0.04763 -0.01649 -0.00003 0.02694 0.04190 0.07174 0.07373 0.07625 0.08526 0.08797 0.09444 0.09717 0.10035 0.10324 0.10706 0.11110 0.11894 0.12190 0.12317 0.12999 0.13380 0.13598 0.13924 0.14240 0.14564 0.15679 0.16124 0.16300 0.16414 0.16773 0.17031 0.17497 0.17832 0.17887 0.18491 0.18901 0.19201 0.19916 0.20101 0.20187 0.20526 0.20968 0.21794 0.21938 0.23087 0.23193 0.24001 0.25155 0.25401 0.25855 0.26313 0.26767 0.27233 0.27456 0.27657 0.28427 0.28693 0.28877 0.29270 0.29845 0.30453 0.30696 0.30838 0.31078 0.31107 0.31794 0.32071 0.32557 0.32669 0.33426 0.33726 0.33874 0.34057 0.34965 0.35417 0.36023 0.36050 0.36498 0.36754 0.37188 0.37338 0.37405 0.37939 0.38075 0.38559 0.39240 0.39489 0.40270 0.40702 0.40777 0.41177 0.41284 0.41856 0.42443 0.42577 0.43078 0.43679 0.44473 0.44538 0.44637 0.45175 0.45613 0.46184 0.46721 0.46793 0.47389 0.48497 0.49022 0.49304 0.50373 0.51458 0.52603 0.53982 0.54555 0.55303 0.56519 0.58304 0.58531 0.60408 0.60518 0.61149 0.61269 0.61693 0.62260 0.63284 0.64275 0.64587 0.65632 0.66725 0.68399 0.69518 0.70558 0.71608 0.71921 0.74155 0.74979 0.76165 0.78439 0.80664 0.81368 0.82422 0.84395 0.86137 0.87089 0.87767 0.87930 0.89248 0.89924 0.92082 0.92695 0.92749 0.94350 0.94587 0.96288 0.98371 0.98824 0.99968 1.00253 1.01609 1.02593 1.02793 1.03140 1.04347 1.05159 1.05347 1.06212 1.06985 1.07192 1.09004 1.09298 1.12206 1.13208 1.15349 1.16183 1.17203 1.18797 1.19222 1.20233 1.22478 1.22631 1.23493 1.27128 1.28139 1.30576 1.32961 1.34880 1.35421 1.39538 1.40560 1.41951 1.43903 1.46554 1.47568 1.67748 1.74001 22.24593 22.28321 22.40770 22.47932 22.49047 22.50635 22.54538 22.55196 22.55663 22.56798 22.57045 22.59521 22.61577 22.64301 22.64637 22.66600 22.66998 22.68019 22.69129 22.70338 22.71837 22.72294 22.74763 22.76569 22.79163 31.48107 41.50232 41.53721 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 O O N C C C C C 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 -0.313633 -0.233247 -0.021170 -0.012007 -0.590776 -0.360777 0.512599 -0.732854 -0.709281 -0.412515 -0.444051 0.341844 -0.397956 -0.394368 0.363524 -0.383111 -0.391914 0.223557 -0.340564 -0.353410 0.134943 0.402378 -0.392721 -0.299395 -0.342285 -0.361518 0.395851 -0.255941 0.204041 0.207005 0.208920 0.221243 0.184704 0.225135 0.208797 0.211878 0.209370 0.216297 0.217663 0.234346 0.237697 0.235678 0.235933 0.242576 0.244577 0.262997 0.267536 0.260373 0.312656 0.260302 0.259072 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 28 O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.313633 -0.233247 -0.021170 0.192034 -0.174851 0.045170 0.512599 -0.087044 -0.065951 -0.178169 -0.206353 0.341844 -0.162277 -0.158434 0.363524 -0.140535 -0.147337 0.223557 -0.077567 -0.085874 0.134943 0.402378 -0.132348 0.013261 -0.081983 -0.102446 0.395851 -0.255941 0.00000 -3.37711956e+00 -1.83352045e-01 -2.42779314e-01 6.11570098e+02 -1.66931206e+01 2.44525734e+02 1.67326467e+01 3.23705236e+01 1.61792924e+02 -8.1048 -2.9285 -0.0012 0.0004 0.0011 2.3823 12.2856 15.8059 25.7940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0542 15.3700 25.7338 26.8944 34.4884 49.8002 54.0131 61.9876 75.9670 81.9155 115.3328 116.1229 127.3530 152.4129 167.3570 202.0740 219.0585 222.1742 247.8787 260.1824 273.4193 291.3930 320.8558 326.2552 353.1855 364.3085 405.0419 407.3723 407.9977 410.1636 413.6026 459.7558 467.4157 469.1726 502.9361 510.3372 544.4046 559.2674 560.1907 618.8900 626.8505 638.2568 642.2530 673.5917 692.5308 719.6994 731.2397 737.8698 755.5718 766.5571 783.1089 792.6578 810.2027 826.7289 840.7993 843.4016 848.3546 855.0725 864.3751 872.9342 894.5943 928.0508 961.0807 964.1738 971.0171 974.6682 985.4753 989.1441 990.6035 991.5187 994.7617 999.8022 1007.6593 1018.5934 1031.7034 1046.3444 1078.8685 1116.3577 1125.4307 1129.0460 1132.2845 1153.3020 1155.5684 1187.7882 1195.1430 1198.4199 1206.6991 1212.1216 1223.0701 1246.7330 1267.4023 1277.6069 1293.7413 1299.2812 1302.1967 1304.3252 1312.9113 1336.3574 1341.6967 1353.1088 1359.6296 1377.6423 1386.4438 1393.2621 1415.8259 1417.7389 1422.1127 1462.3168 1469.0714 1474.4527 1480.1868 1483.1272 1484.0736 1487.2768 1493.0671 1522.1925 1554.4935 1565.4740 1575.6723 1610.8865 1614.6277 1623.5718 1630.8026 2177.1121 2951.0473 2963.5203 2969.3180 2973.6590 2977.8918 3021.0723 3029.6528 3059.9934 3069.2439 3077.0868 3082.1718 3117.4990 3121.7919 3140.0047 3142.6329 3145.6428 3149.5408 3157.6874 3160.7503 3164.1394 3178.8813 3181.4456 3215.3697 5.3525 3.7873 4.9223 4.2174 3.8613 2.9089 6.2820 5.4060 3.1220 4.0046 4.0088 7.7435 7.1575 6.0065 5.5799 1.0476 2.4779 2.6144 3.7344 3.8720 6.3398 2.5561 5.3061 2.7381 4.1455 4.4360 2.9033 2.3167 2.8673 2.9642 3.2621 3.7419 5.7270 6.1888 5.5050 3.3620 7.4216 2.8547 3.0347 5.4221 6.9524 6.7146 6.7533 4.2984 6.2413 4.9530 3.8463 4.1890 2.3950 2.0106 7.8335 1.5906 3.6090 6.1115 1.3677 1.5589 1.2762 1.2936 1.5127 1.8010 1.6467 1.6844 1.2282 1.3171 1.3608 1.3810 1.3741 1.7758 1.3425 2.7374 2.0078 5.5803 2.9184 2.9597 2.3480 2.9706 1.5271 1.3320 1.3673 1.9552 1.5135 1.7940 2.1398 1.1852 1.7318 1.3914 1.4810 2.1311 2.4225 3.0637 1.2275 1.3046 3.0732 1.3121 1.2724 1.3740 1.3611 1.4603 1.5991 2.3474 5.3561 7.4411 1.2292 1.2013 3.3046 3.9113 4.0645 1.0681 1.0938 1.0448 1.0769 1.0572 2.3713 2.4234 1.0490 2.9594 6.3983 7.3747 7.2294 6.2060 6.3260 6.4441 11.1866 12.6295 1.0771 1.0658 1.0440 1.0529 1.0371 1.0983 1.1019 1.0990 1.0991 1.0990 1.0982 1.0874 1.0874 1.0914 1.0913 1.0910 1.0954 1.0889 1.0921 1.0963 1.0978 1.0951 1.0947 0.0005 0.0005 0.0019 0.0018 0.0027 0.0043 0.0108 0.0122 0.0106 0.0158 0.0314 0.0615 0.0684 0.0822 0.0921 0.0252 0.0701 0.0760 0.1352 0.1544 0.2792 0.1279 0.3218 0.1717 0.3047 0.3469 0.2806 0.2265 0.2812 0.2938 0.3288 0.4660 0.7372 0.8026 0.8204 0.5159 1.2960 0.5261 0.5611 1.2236 1.6096 1.6116 1.6413 1.1491 1.7636 1.5116 1.2118 1.3437 0.8056 0.6961 2.8304 0.5888 1.3958 2.4611 0.5697 0.6534 0.5411 0.5573 0.6659 0.8086 0.7764 0.8548 0.6684 0.7214 0.7560 0.7730 0.7862 1.0237 0.7762 1.5856 1.1706 3.2865 1.7459 1.8093 1.4725 1.9162 1.0472 0.9781 1.0204 1.4685 1.1433 1.4059 1.6835 0.9852 1.4574 1.1774 1.2706 1.8448 2.1351 2.8057 1.1617 1.2546 3.0306 1.3050 1.2712 1.3772 1.3823 1.5365 1.6960 2.5323 5.8337 8.3208 1.3921 1.3739 3.9029 4.6320 4.8432 1.3457 1.3908 1.3382 1.3902 1.3702 3.0771 3.1584 1.3778 4.0401 9.1094 10.6485 10.5750 9.4884 9.7168 10.0082 17.5287 35.2694 5.5266 5.5151 5.4235 5.4854 5.4184 5.9062 5.9588 6.0633 6.1004 6.1312 6.1466 6.2269 6.2439 6.3403 6.3499 6.3606 6.4021 6.3969 6.4285 6.4668 6.5361 6.5306 6.6681 0.1836 0.0517 0.1344 0.2225 0.1366 0.1882 1.8850 0.5009 0.2352 1.4861 0.5180 0.9609 2.1464 2.4665 2.1276 0.0161 1.2131 0.1775 3.0572 2.9448 0.3074 0.5217 1.1360 1.7359 4.0759 4.0987 0.7130 0.6926 0.2479 0.3278 4.1183 3.5413 0.0941 2.9633 4.1816 10.9353 0.2583 16.6741 10.8563 3.0223 2.8915 5.9823 0.3687 23.7514 1.5823 0.8286 0.4528 5.5331 26.5094 4.4052 9.6798 5.2977 10.0479 16.2424 1.4607 74.4781 0.8976 2.4831 79.8155 21.2191 4.3383 1.9407 4.9673 0.9482 0.0269 0.0686 3.3026 11.6994 3.3960 227.1705 59.1307 128.3272 60.5202 114.2479 183.8250 5.2572 12.0168 12.6114 7.9083 15.7001 7.2607 35.0828 625.8619 195.0670 25.5143 105.5493 17.8438 207.5497 8.6881 341.8349 2.2539 1.5590 25.9694 0.1614 10.8811 3.5153 0.9049 8.2968 1.5277 10.6475 3.5103 0.7190 15.6662 13.1247 5.8470 28.4496 13.8418 0.4632 3.1819 11.8980 7.7820 20.3835 104.9375 126.1808 5.6358 3.5986 11.1653 5.8129 7.3918 348.6338 79.6524 12.9422 207.5750 67.4860 3.7465 32.2626 10.1240 89.6425 36.7845 24.1145 21.8038 39.7961 62.0554 46.7674 54.5431 15.9560 27.7980 5.9144 12.8631 19.2598 3.6936 4.4150 4.6872 8.5442 2.2752 2.8150 6.6837 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 -0.10 0.00 0.02 -0.05 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