Gaussian 09 GINC-KIMIK2029 CBGUSER 000249750 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.29959999999977 0 1 AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13451.inp" -scrdir="/scratch/" chk=000249750.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249750 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 2 5 6 3 10 4 12 7 8 7 13 9 16 29 11 17 15 18 20 21 14 19 14 30 15 31 32 33 22 34 23 35 24 36 25 37 26 38 27 39 24 40 25 41 42 43 28 44 28 45 46 1.4124 1.434 1.4744 1.42 1.4854 1.4217 1.4552 1.3992 1.4624 1.3987 1.4531 1.4212 1.4171 1.0928 1.4135 1.4183 1.4501 1.4167 1.405 1.405 1.4492 1.4178 1.3538 1.0926 1.3487 1.0901 1.0899 1.0899 1.3866 1.088 1.3835 1.0911 1.3827 1.0894 1.3831 1.0889 1.397 1.0894 1.397 1.0894 1.4066 1.0893 1.4118 1.0887 1.0879 1.0887 1.3988 1.0891 1.3988 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 7 1 1 9 4 4 5 4 4 11 6 6 15 2 2 20 8 8 14 3 3 14 5 5 15 11 11 12 9 9 13 6 6 22 8 8 23 9 9 24 11 11 25 10 10 26 10 10 27 16 16 24 17 17 25 18 18 22 19 19 23 20 20 28 21 21 28 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 28 28 28 5 6 6 3 10 10 4 12 12 7 8 8 7 13 13 9 16 16 5 29 29 11 17 17 15 18 18 20 21 21 14 19 19 14 30 30 15 31 31 12 32 32 13 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 24 40 40 25 41 41 22 42 42 23 43 43 28 44 44 28 45 45 27 46 46 116.6187 126.13 117.2513 121.7328 123.6894 114.5778 120.3727 121.5225 118.1049 118.1504 120.2187 121.6309 121.5631 121.1148 117.3221 119.4484 124.2706 116.281 121.5622 119.2896 119.1481 119.3808 121.9397 118.6795 120.8245 121.1733 118.0021 119.9764 119.9775 119.963 119.2931 119.8906 120.8163 121.7941 118.145 120.0609 120.9893 117.579 121.4317 121.2084 117.6603 121.1313 120.3716 117.9576 121.6707 122.2432 121.1003 116.6565 120.8112 119.2241 119.9647 120.7123 119.1177 120.1701 120.3512 119.2182 120.4306 119.8022 119.7866 120.4108 119.8023 119.7866 120.4108 120.6022 119.8692 119.5287 120.2524 120.3835 119.3641 118.9881 120.9414 120.0705 120.0151 120.5493 119.4356 120.2203 119.8062 119.9734 120.2201 119.8062 119.9735 119.9874 120.0062 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 6 6 2 2 6 6 2 2 5 5 1 1 10 10 1 1 3 3 2 2 12 12 2 2 4 4 3 3 8 8 3 3 7 7 1 1 13 13 1 1 7 7 1 1 16 16 1 1 9 9 4 4 17 17 4 4 11 11 6 6 18 18 6 6 15 15 2 2 21 21 2 2 20 20 8 8 19 19 8 8 14 14 3 3 30 30 5 5 31 31 6 6 34 34 8 8 35 35 9 9 36 36 11 11 37 37 10 10 38 38 10 10 39 39 16 16 40 40 17 17 41 41 20 20 44 44 21 21 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 26 26 26 26 27 27 27 27 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 10 10 10 10 4 4 4 4 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 3 10 3 10 7 13 7 13 9 16 9 16 4 12 4 12 20 21 20 21 7 8 7 8 14 30 14 30 5 29 5 29 11 17 11 17 4 29 4 29 15 31 15 31 15 18 15 18 22 34 22 34 14 19 14 19 23 35 23 35 13 33 13 33 24 36 24 36 26 38 26 38 27 39 27 39 12 32 12 32 25 37 25 37 11 32 11 32 9 33 9 33 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 28 44 28 44 28 45 28 45 18 42 18 42 19 43 19 43 27 46 27 46 26 46 26 46 -0.0061 179.991 179.9996 -0.0034 0.0092 -179.9871 -179.9959 0.0077 179.9838 -0.0145 -0.0105 179.9912 -0.0011 -179.9998 -179.9983 0.0029 -91.6299 91.6854 88.3673 -88.3174 0.0053 -179.996 -179.9959 0.0028 179.997 -0.0033 -0.0018 179.998 -0.0023 179.9951 179.9991 -0.0035 -0.0018 179.9977 179.9968 -0.0037 -0.0052 179.9974 179.9913 -0.0061 -0.0006 179.9958 -179.9971 -0.0007 0.0065 -179.9952 -179.9951 0.0032 179.9953 -0.0041 -0.0031 179.9976 -0.0002 179.9997 -179.9997 0.0001 -179.9998 0.0002 -0.0003 179.9997 0.0009 -179.9982 -179.9975 0.0034 -0.0014 179.9976 179.997 -0.004 -177.4666 2.7529 -0.7815 179.4381 177.4661 -2.7519 0.781 -179.437 0.0012 -179.999 -179.9987 0.0011 0.0 -179.9998 179.9999 0.0001 -0.0002 -180.0 -179.9999 0.0003 -0.0039 179.9951 179.9998 -0.0011 0.001 -179.9985 -179.9996 0.0009 0.0002 180.0 -179.9998 0.0 -0.0008 179.9981 -179.9998 -0.0009 -0.0001 -179.9999 179.9998 -0.0001 0.3389 -179.7913 -179.882 -0.0123 -0.3381 179.792 179.8814 0.0114 0.001 -179.9979 -179.9994 0.0016 -0.0001 179.9998 -179.9998 0.0001 0.1045 179.9627 -179.7651 0.0932 -0.1049 -179.9632 179.7649 -0.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 17821 LenP2D= 56094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.07D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00960 0.01429 0.01504 0.01529 0.01567 0.01592 0.01599 0.01676 0.01695 0.01713 0.01733 0.01745 0.01773 0.01806 0.01821 0.01958 0.01984 0.01997 0.02001 0.02011 0.02015 0.02029 0.02030 0.02041 0.02057 0.02070 0.02080 0.02082 0.02089 0.02101 0.02102 0.02105 0.02114 0.02115 0.02117 0.02120 0.02132 0.02143 0.02154 0.02203 0.02210 0.02254 0.02294 0.13526 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16049 0.16113 0.21878 0.21998 0.22001 0.22004 0.22262 0.22447 0.22476 0.22712 0.23259 0.23494 0.24353 0.24471 0.24659 0.24735 0.24934 0.24961 0.25000 0.25016 0.25813 0.30979 0.32680 0.34069 0.34516 0.34539 0.34707 0.34798 0.34824 0.34827 0.34887 0.34888 0.34894 0.34902 0.34919 0.34920 0.34939 0.34961 0.34965 0.34971 0.35017 0.35057 0.35181 0.35873 0.36834 0.37534 0.38220 0.39007 0.39563 0.40119 0.40292 0.40511 0.41213 0.41478 0.41602 0.42020 0.42603 0.43004 0.43378 0.43971 0.45062 0.45156 0.45250 0.45560 0.45884 0.46619 0.46780 0.47039 0.47896 0.48753 0.52197 0.53319 0.71297 RFO step: Lambda=-8.71394751D-06. 1 2 3 0.00154709 0.00000139 0.00000000 0.00000087 0.00000039 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.71316 2.75686 2.81084 2.72132 2.84755 2.73629 2.74634 2.66002 2.77736 2.66986 2.73660 2.73840 2.70671 2.06883 2.71939 2.69870 2.73368 2.69825 2.68278 2.68279 2.73454 2.69871 2.60694 2.06489 2.59477 2.07171 2.07255 2.07154 2.65405 2.05311 2.65137 2.06847 2.64464 2.07271 2.64723 2.07240 2.67115 2.07077 2.67115 2.07077 2.68250 2.07068 2.69152 2.07057 2.07020 2.07028 2.67434 2.07112 2.67434 2.07112 2.07095 2.03431 2.20286 2.04602 2.11422 2.16108 2.00789 2.11313 2.10838 2.06168 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Displacement| 0.000604 0.000130 0.008714 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.302273e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 2 5 6 3 10 4 12 7 8 7 13 9 16 29 11 17 15 18 20 21 14 19 14 30 15 31 32 33 22 34 23 35 24 36 25 37 26 38 27 39 24 40 25 41 42 43 28 44 28 45 46 1.4357 1.4589 1.4874 1.4401 1.5069 1.448 1.4533 1.4076 1.4697 1.4128 1.4481 1.4491 1.4323 1.0948 1.439 1.4281 1.4466 1.4279 1.4197 1.4197 1.4471 1.4281 1.3795 1.0927 1.3731 1.0963 1.0967 1.0962 1.4045 1.0865 1.403 1.0946 1.3995 1.0968 1.4009 1.0967 1.4135 1.0958 1.4135 1.0958 1.4195 1.0958 1.4243 1.0957 1.0955 1.0955 1.4152 1.096 1.4152 1.096 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 7 1 1 9 4 4 5 4 4 11 6 6 15 2 2 20 8 8 14 3 3 14 5 5 15 11 11 12 9 9 13 6 6 22 8 8 23 9 9 24 11 11 25 10 10 26 10 10 27 16 16 24 17 17 25 18 18 22 19 19 23 20 20 28 21 21 28 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 28 28 28 5 6 6 3 10 10 4 12 12 7 8 8 7 13 13 9 16 16 5 29 29 11 17 17 15 18 18 20 21 21 14 19 19 14 30 30 15 31 31 12 32 32 13 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 24 40 40 25 41 41 22 42 42 23 43 43 28 44 44 28 45 45 27 46 46 116.5572 126.2146 117.2282 121.1356 123.8209 115.0435 121.0733 120.8013 118.1255 117.3333 120.2785 122.3882 121.3847 121.0428 117.5726 119.0978 124.817 116.0852 122.5159 120.3237 117.1604 119.1225 122.8728 118.0048 120.8254 120.784 118.3906 120.5825 120.5851 118.7092 119.2334 119.9777 120.7888 121.6255 118.7555 119.6189 121.2745 117.7971 120.9284 121.6146 118.1761 120.2093 120.5314 118.335 121.1336 122.3099 120.2939 117.3961 121.3222 120.097 118.5808 121.3435 118.2929 120.3637 120.8353 118.7651 120.3997 120.6926 119.1775 120.127 120.6925 119.1778 120.1268 120.8467 119.1519 120.0014 120.3679 119.8521 119.7799 118.6307 120.8134 120.5559 119.4921 120.5002 120.0077 120.1657 119.7517 120.0824 120.1657 119.7517 120.0825 119.5517 120.2232 120.2232 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 5 5 6 6 2 2 6 6 2 2 5 5 1 1 10 10 1 1 3 3 2 2 12 12 2 2 4 4 3 3 8 8 3 3 7 7 1 1 13 13 1 1 7 7 1 1 16 16 1 1 9 9 4 4 17 17 4 4 11 11 6 6 18 18 6 6 15 15 2 2 21 21 2 2 20 20 8 8 19 19 8 8 14 14 3 3 30 30 5 5 31 31 6 6 34 34 8 8 35 35 9 9 36 36 11 11 37 37 10 10 38 38 10 10 39 39 16 16 40 40 17 17 41 41 20 20 44 44 21 21 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 26 26 26 26 27 27 27 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 10 10 10 10 4 4 4 4 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 3 10 3 10 7 13 7 13 9 16 9 16 4 12 4 12 20 21 20 21 7 8 7 8 14 30 14 30 5 29 5 29 11 17 11 17 4 29 4 29 15 31 15 31 15 18 15 18 22 34 22 34 14 19 14 19 23 35 23 35 13 33 13 33 24 36 24 36 26 38 26 38 27 39 27 39 12 32 12 32 25 37 25 37 11 32 11 32 9 33 9 33 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 28 44 28 44 28 45 28 45 18 42 18 42 19 43 19 43 27 46 27 46 26 46 26 -0.008 179.9851 179.9933 -0.0137 0.0093 -179.9883 -179.9918 0.0105 179.9854 -0.0188 -0.0133 179.9825 0.0005 179.9984 -179.9931 0.0048 -92.0154 92.0712 87.978 -87.9354 0.0061 -179.9971 -179.9919 0.005 179.9987 -0.0014 -0.0033 179.9966 -0.0048 179.9935 179.9984 -0.0033 -0.0032 179.9965 179.9935 -0.0068 -0.003 179.9986 179.9947 -0.0037 -0.0007 179.9973 -179.9984 -0.0003 0.0068 -179.9972 -179.9894 0.0067 179.9988 -0.0038 -0.0053 179.9921 -0.0003 -179.9999 -180.0 0.0004 180.0 -0.0008 -0.0003 179.9989 0.0034 179.9997 -179.9927 0.0036 -0.0032 179.9987 179.993 -0.0051 -177.651 2.9717 -1.662 178.9607 177.6509 -2.9713 1.662 -178.9602 0.002 -179.9982 -179.9984 0.0015 -0.0002 179.9999 -179.9998 0.0003 -0.0002 180.0 179.9999 0.0001 -0.0065 179.9972 179.9955 -0.0007 0.0003 179.9997 -179.9972 0.0022 0.0 179.9998 -179.9992 0.0006 -0.0021 -179.9997 179.996 -0.0016 -0.0001 -179.9999 179.9998 0.0 0.6189 -179.5324 -180.0097 -0.161 -0.6188 179.5323 180.0093 0.1604 0.0036 -179.9989 -179.9959 0.0017 0.0002 180.0 -179.9996 0.0002 0.4533 -180.0499 -179.3949 0.1019 -0.4534 180.0498 179.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.29959999999977 AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412416 0.000000 2.474109 1.420032 0.000000 2.881880 2.465654 1.421739 0.000000 1.434007 2.422039 2.802788 2.441941 0.000000 1.474419 2.573827 3.863418 4.352731 2.483256 0.000000 2.472373 2.799887 2.419965 1.399219 1.398730 3.786260 0.000000 4.344202 3.803175 2.500555 1.462386 3.786667 5.814950 2.498524 0.000000 2.500843 3.833058 4.970197 5.140987 2.830016 1.421220 4.226941 6.562570 0.000000 2.555112 1.485352 2.444862 3.773896 3.824600 3.105999 4.280572 4.941991 4.522137 0.000000 5.178218 4.291478 2.871453 2.482944 4.924821 6.638046 3.771171 1.413543 7.571300 5.088823 0.000000 3.809207 2.508935 1.455169 2.467406 4.257707 5.082538 3.741013 2.843341 6.302295 2.800816 2.442636 0.000000 2.514247 3.771400 4.254592 3.741074 1.453096 2.860806 2.435924 4.932204 2.428848 5.064917 6.192512 5.708868 0.000000 4.928559 3.748136 2.454859 2.840110 5.087932 6.292435 4.238735 2.470436 7.424785 4.153767 1.449244 1.353841 6.493646 0.000000 2.889409 4.296771 5.114920 4.875942 2.438941 2.496942 3.679100 6.167865 1.450099 5.335521 7.357892 6.551241 1.348663 7.492666 0.000000 2.556374 3.105310 4.523155 5.335397 3.815943 1.417073 5.020245 6.776038 2.410691 2.929597 7.393046 5.474253 4.273219 6.790664 3.758079 0.000000 5.242310 4.984076 3.806520 2.518818 4.345243 6.660871 2.946517 1.418251 7.171740 6.243169 2.435928 4.260943 5.173635 3.761548 6.503727 7.775690 0.000000 3.810743 5.041409 6.279096 6.542824 4.245880 2.472154 5.641530 7.972913 1.416748 5.462676 8.952199 7.547278 3.695101 8.728461 2.457455 2.782626 8.584505 0.000000 6.567931 5.709187 4.289177 3.784032 6.203576 8.034879 4.948365 2.450622 8.920132 6.463856 1.417753 3.731003 7.382799 2.493088 8.609046 8.810605 2.800746 10.314311 0.000000 3.430672 2.503163 3.282774 4.584479 4.674807 3.777562 5.125972 5.652899 5.141893 1.405024 5.672493 3.379451 5.849722 4.639707 6.037180 3.361598 6.962074 5.940824 6.984249 0.000000 3.431094 2.503182 3.282376 4.584188 4.675187 3.778328 5.126027 5.652379 5.142878 1.405029 5.671723 3.378634 5.850383 4.638801 6.038097 3.362297 6.961623 5.941961 6.983397 2.433123 0.000000 3.826322 4.490949 5.907449 6.671275 4.935774 2.455084 6.233665 8.123141 2.787979 4.221946 8.775687 6.847485 5.082048 8.171083 4.237201 1.386616 9.068397 2.403224 10.192851 4.475176 4.476069 0.000000 6.589558 6.217074 4.936827 3.783443 5.728498 8.023804 4.329780 2.436330 8.555266 7.376555 2.805762 5.084958 6.528461 4.254977 7.866456 9.102548 1.383530 9.967884 2.420735 8.036613 8.036031 10.414041 0.000000 4.332383 5.313786 6.678458 7.203473 5.121003 2.858728 6.506792 8.663980 2.433111 5.352322 9.489623 7.787936 4.858809 9.061283 3.735985 2.426314 9.439257 1.382707 10.890824 5.676615 5.677716 1.406591 10.816153 0.000000 7.164805 6.525384 5.134083 4.283455 6.535629 8.636167 5.169880 2.821265 9.348699 7.473303 2.429986 4.872221 7.524673 3.757549 8.828342 9.567443 2.423960 10.764018 1.383140 8.047828 8.047069 10.927012 1.411823 11.484526 0.000000 4.704486 3.783585 4.509682 5.874678 6.014220 4.833272 6.486563 6.855327 6.181872 2.424205 6.690656 4.311174 7.153072 5.487834 7.224322 4.073133 8.210757 6.779481 7.926753 1.397000 2.801125 4.924631 9.215473 6.257066 9.090760 0.000000 4.704796 3.783598 4.509392 5.874450 6.014516 4.833873 6.486606 6.854896 6.182695 2.424210 6.690000 4.310533 7.153613 5.487066 7.225090 4.073715 8.210373 6.780480 7.926000 2.801129 1.397000 4.925448 9.214963 6.258069 9.090086 2.422690 0.000000 5.227427 4.283946 5.013188 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4.694968 1.086459 7.887654 3.895708 8.568207 2.573515 2.573161 2.134747 9.169052 3.419876 9.477292 3.143403 3.143113 3.393784 6.310103 4.631296 6.090279 7.030203 5.616619 0.000000 5.179642 5.216624 4.227036 2.789554 4.035681 6.513076 2.688638 2.192102 6.815269 6.618033 3.457494 4.968524 4.591641 4.675602 5.964733 7.765530 1.094585 8.214139 3.917537 7.393615 7.393477 8.994744 2.153152 9.207260 3.435359 8.727748 8.727631 9.330189 1.999519 6.049066 4.135551 5.615670 6.597976 7.914893 0.000000 4.704899 6.039360 7.203795 7.311945 4.879907 3.481390 6.250774 8.705264 2.174033 6.588369 9.792681 8.527376 4.023659 9.676420 2.653357 3.906955 9.200161 1.096833 11.130109 7.094715 7.095783 3.427070 10.594607 2.171046 11.494908 7.974464 7.975416 8.381068 6.616085 8.718290 4.723504 10.652929 2.373632 4.992517 8.612529 0.000000 7.375083 6.356874 4.943018 4.685562 7.158509 8.830557 5.956410 3.468371 9.824168 6.911593 2.179326 4.087085 8.400134 2.711229 9.609655 9.502769 3.919866 11.205625 1.096668 7.339896 7.339085 10.907194 3.440428 11.706180 2.172527 8.144795 8.144062 8.525905 6.203210 4.771399 8.461236 2.456363 10.549541 9.046715 5.014194 11.967148 0.000000 3.511149 2.742381 3.401528 4.543605 4.601724 3.928753 5.003422 5.580077 5.196582 2.175564 5.671724 3.608676 5.715780 4.778398 5.960186 3.736028 6.826021 6.041160 6.959529 1.095803 3.434489 4.841050 7.906164 5.909770 7.969977 2.180293 3.919306 3.445059 6.008739 3.240982 6.587751 5.301501 6.970169 3.108796 7.110603 7.035484 7.298661 0.000000 3.511938 2.742441 3.400974 4.543310 4.602594 3.929883 5.003789 5.579407 5.198206 2.175569 5.670609 3.607467 5.717132 4.777045 5.961891 3.736563 6.825485 6.042882 6.958284 3.434492 1.095804 4.841845 7.905407 5.911168 7.968909 3.919307 2.180292 3.445059 6.009212 3.239579 6.589071 5.299933 6.972059 3.108284 7.110348 7.037406 7.297208 4.337225 0.000000 4.747523 5.208117 6.644305 7.564581 5.974679 3.465360 7.233997 8.999935 3.918183 4.647253 9.537819 7.419641 6.204146 8.793818 5.364019 2.161600 10.048438 3.420481 10.962952 4.737522 4.737732 1.095756 11.385898 2.184314 11.808801 4.887595 4.887799 4.958869 8.118999 7.044086 7.280059 9.463396 5.938517 2.438168 9.920521 4.339519 11.474904 5.119390 5.119743 0.000000 7.463591 7.221329 5.974076 4.710625 6.448912 8.868143 5.054518 3.456976 9.267233 8.460340 3.929771 6.209077 7.062804 5.376820 8.435799 10.040845 2.167840 10.674585 3.431625 9.143920 9.143557 11.328645 1.095697 11.630455 2.186173 10.371015 10.370696 10.940114 4.470842 7.278809 6.553948 5.975997 9.041816 10.055494 2.472117 11.084535 4.345525 8.862329 8.861665 12.202049 0.000000 5.479734 6.464601 7.853015 8.394666 6.245581 3.993373 7.651725 9.861846 3.460530 6.429348 10.698722 8.935649 5.874045 10.244719 4.642946 3.448247 10.643333 2.174707 12.112038 6.691407 6.692224 2.190046 12.041404 1.095501 12.726712 7.152823 7.153589 7.371758 8.286992 8.814156 6.792326 11.076240 4.746090 4.317238 10.257096 2.515087 12.794998 6.828013 6.829445 2.524356 12.692521 0.000000 8.358766 7.687433 6.264140 5.430322 7.706654 9.843284 6.317961 3.961016 10.554788 8.600224 3.455405 5.898923 8.658725 4.670189 9.998781 10.786512 3.442786 11.981788 2.172664 9.145381 9.144746 12.164650 2.188507 12.729023 1.095546 10.154154 10.153582 10.629903 6.118310 6.807735 8.396692 4.805728 10.774162 10.546596 4.332539 12.568558 2.511837 8.961070 8.959917 12.890869 2.516391 13.821863 0.000000 5.592961 4.717130 5.396108 6.736508 6.880963 5.665511 7.339230 7.658589 6.973196 3.451403 7.427774 5.124620 7.971686 6.219235 8.014701 4.873355 9.008226 7.491306 8.604703 2.176409 3.919471 5.600029 9.976879 6.911965 9.800740 1.095988 3.440795 2.181486 8.390658 4.279046 8.924210 6.371162 8.992629 3.931499 9.418139 8.546703 8.680249 2.507397 5.015257 5.366180 10.999771 7.615011 10.714534 0.000000 5.593454 4.717163 5.395758 6.736309 6.881543 5.666292 7.339479 7.658101 6.974403 3.451405 7.426923 5.123769 7.972654 6.218197 8.015967 4.873759 9.007819 7.492691 8.603697 3.919471 2.176410 5.600711 9.976278 6.913155 9.799872 3.440795 1.095988 2.181487 8.390996 4.277984 8.925183 6.369859 8.994093 3.931086 9.417946 8.548282 8.679028 5.015256 2.507394 5.366510 10.999235 7.616290 10.713570 4.349732 0.000000 6.391577 5.451255 6.167123 7.611110 7.782569 6.362536 8.273754 8.522623 7.713012 3.945220 8.179182 5.746992 8.895010 6.840199 8.870608 5.352912 9.934115 8.120768 9.333288 3.445534 3.445535 5.940733 10.879114 7.360244 10.612524 2.182921 2.182921 1.095898 9.367851 4.725591 9.895915 6.857406 9.854236 4.284398 10.393868 9.210793 9.308740 4.351609 4.351608 5.479645 11.939559 7.975877 11.505951 2.516201 2.516201 0.000000 0.2885277 0.1319990 0.0936090 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= 304 304 304 304 304 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 20910 NPrTT= 108522 LenC2= 17730 LenP2D= 55621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1076.01363713058 -1076.15589626989 -0.142259139304 -1076.31901388094 -0.163117611054 -1076.09302325132 0.225990629624 -1076.32006707212 -0.227043820800 -1076.34652909444 -0.026462022322 -1076.34663987154 -0.000110777099 -1076.34667117481 -0.000031303273 -1076.34666858185 0.000002592959 -1076.34666270063 0.000005881220 -1076.34691991207 -0.000257211436 -1076.34696653217 -0.000046620105 -1076.34696417080 0.000002361366 -1076.34696686583 -0.000002695029 -1076.34696693979 -0.000000073955 -1076.34696694156 -0.000000001776 -1076.34696694173 -0.000000000170 -1076.34696694175 -0.000000000019 -1076.34696694175 0.000000000000 -1076.34696694 19 1.071864941926e+03 -7.097797687769e+03 2.650024178357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. -4.39600318e-02 2.12143498e-01 -1.58429699e-04 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007191581 -0.002247026 -0.000005873 -0.001344762 0.007729778 0.000003467 0.004259116 0.009559005 0.000004213 0.010862607 -0.007256372 0.000002178 -0.000157658 -0.019124727 -0.000000624 0.006646453 0.009100303 -0.000001996 0.005896753 -0.001251777 -0.000001827 -0.008535486 -0.009500977 0.000000325 0.001768639 -0.018966822 -0.000000226 0.001474483 -0.006501097 0.000002615 0.000751071 0.015187578 -0.000000934 -0.024873292 0.001322712 -0.000002513 0.020864971 0.006464080 0.000003169 0.021998372 -0.003085040 0.000000306 -0.021402264 0.000741829 -0.000003859 0.003753208 0.014528236 0.000004847 -0.009812550 -0.004177714 -0.000000567 0.001536482 -0.006444217 -0.000002036 -0.002272940 0.008132223 -0.000000865 0.002326319 -0.001823692 -0.003988083 0.002327640 -0.001826640 0.003984628 -0.009226548 0.003346629 0.000002349 0.009593294 -0.006324276 0.000001086 -0.011534996 0.001835301 -0.000002327 0.011709332 -0.003468520 0.000000618 -0.002389493 0.005033346 -0.010113332 -0.002382931 0.005040698 0.010110142 -0.005312347 0.010035388 -0.000001190 -0.003277671 -0.002072310 -0.000000429 0.000585121 0.000347031 -0.000000295 0.002438894 -0.003159158 0.000000958 0.001322669 0.004266985 -0.000000649 -0.001523575 -0.003896547 0.000000646 0.000042995 -0.002802623 0.000002922 0.002076827 -0.002359802 0.000000819 -0.000520115 -0.004784960 0.000000395 0.001780901 0.004678135 -0.000000538 0.001022429 -0.002306694 -0.003021471 0.001024765 -0.002304412 0.003022071 -0.001910223 0.003884616 0.000001711 0.002225900 -0.004182020 0.000000493 -0.005126433 -0.001323118 0.000000562 0.004704013 0.000738862 0.000000068 -0.001009873 0.002251813 -0.003995049 -0.001006880 0.002254862 0.003994782 -0.002181633 0.004711130 -0.000000684 0.024873292 0.006324839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.35562554054 -1076.35564067297 -0.000015132432 -1076.35563664163 0.000004031341 -1076.35564591318 -0.000009271554 -1076.35564116319 0.000004749989 -1076.35563673535 0.000004427841 -1076.35563796697 -0.000001231617 -1076.35595283695 -0.000314869986 -1076.35597675833 -0.000023921379 -1076.35597668225 0.000000076081 -1076.35597676992 -0.000000087670 -1076.35597677572 -0.000000005803 -1076.35597677649 -0.000000000767 -1076.35597677665 -0.000000000160 -1076.35597677659 0.000000000066 -1076.35597678 15 1.070623450211e+03 -7.043036074132e+03 2.623360126451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.17435 0.81368 0.74337 0.55134 0.90321 0.90847 0.77893 -0.11760 -0.09614 0.22944 1.17433 0.81366 0.74245 0.49593 0.90744 0.90254 0.78306 -0.00971 -0.11974 0.24663 1.17435 0.81370 0.74856 0.49625 0.91254 0.91462 0.77479 -0.14240 -0.14976 0.23243 1.17431 0.81365 0.74718 0.48254 0.91331 0.92665 0.77441 -0.17289 -0.20063 0.21526 1.17433 0.81374 0.75035 0.45146 0.92824 0.91390 0.76797 -0.22752 -0.31525 0.20872 1.17435 0.81372 0.74705 0.51069 0.90192 0.91581 0.77658 -0.08836 -0.14759 0.22095 1.17430 0.81378 0.74282 0.64179 0.92599 0.94006 0.76714 0.31815 0.25956 0.25155 1.17433 0.81372 0.74908 0.48723 0.91043 0.92013 0.77564 -0.07641 -0.09858 0.21854 1.17435 0.81379 0.75295 0.45580 0.92477 0.91429 0.76731 -0.10545 -0.33192 0.21116 1.17436 0.81370 0.74708 0.52475 0.79530 0.88096 0.91835 0.24038 -0.08017 -0.15370 1.17435 0.81378 0.75412 0.46163 0.92475 0.91660 0.76766 -0.12500 -0.33445 0.20684 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AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249750 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C28H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14039.inp" -scrdir="/scratch/" chk=000249750-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249750 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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000729 0.000204 0.008705 0.002134 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.474648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.6965162593 316 744 316 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.29959999999977 AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435742 0.000000 2.504645 1.440059 0.000000 2.929806 2.514535 1.447982 0.000000 1.458869 2.462229 2.833518 2.472951 0.000000 1.487429 2.607150 3.908488 4.413016 2.515236 0.000000 2.504233 2.837628 2.439221 1.407619 1.412828 3.828996 0.000000 4.399366 3.855062 2.530360 1.469714 3.826847 5.882631 2.521461 0.000000 2.531543 3.888766 5.029945 5.205504 2.859781 1.449097 4.270810 6.634417 0.000000 2.596215 1.506858 2.486265 3.843214 3.886242 3.153672 4.339641 5.012785 4.597004 0.000000 5.239892 4.340083 2.900149 2.507893 4.980537 6.713001 3.812072 1.439041 7.657242 5.149305 0.000000 3.834279 2.515783 1.453298 2.488520 4.286630 5.122364 3.759902 2.874136 6.359649 2.824519 2.467790 0.000000 2.530677 3.805811 4.280331 3.764092 1.448147 2.887358 2.446889 4.965839 2.448711 5.121503 6.243929 5.732865 0.000000 4.977652 3.782547 2.473411 2.861094 5.133072 6.356614 4.267553 2.489728 7.502856 4.202612 1.447058 1.379535 6.533171 0.000000 2.914278 4.344770 5.162932 4.926877 2.459077 2.518114 3.716045 6.228353 1.446603 5.401750 7.434315 6.596495 1.373092 7.557146 0.000000 2.587825 3.153528 4.590176 5.419136 3.866957 1.432327 5.082689 6.866806 2.444736 2.986762 7.488841 5.536773 4.314500 6.878564 3.787822 0.000000 5.323360 5.058758 3.853840 2.545182 4.411674 6.754405 2.998862 1.428092 7.267715 6.333463 2.457680 4.301054 5.237315 3.781562 6.592890 7.889012 0.000000 3.848537 5.103300 6.348643 6.618485 4.286861 2.501317 5.696693 8.055859 1.427852 5.541120 9.048607 7.614483 3.730629 8.817395 2.468939 2.810316 8.691740 0.000000 6.641580 5.768005 4.328169 3.818378 6.271779 8.121532 5.002637 2.482742 9.017822 6.531289 1.428097 3.766281 7.448291 2.499811 8.699193 8.916845 2.823262 10.422429 0.000000 3.491353 2.542219 3.337942 4.668761 4.756676 3.844747 5.203702 5.736864 5.237722 1.419668 5.741028 3.414100 5.928459 4.695659 6.124904 3.433727 7.065226 6.039487 7.057480 0.000000 3.491796 2.542253 3.337623 4.668598 4.757147 3.845392 5.203898 5.736497 5.238624 1.419670 5.740409 3.413382 5.929189 4.694886 6.125834 3.434049 7.064934 6.040453 7.056790 2.442792 0.000000 3.872191 4.556807 5.991584 6.768854 4.996410 2.484858 6.307630 8.228166 2.822511 4.297756 8.888386 6.929657 5.131973 8.278103 4.268264 1.404460 9.195097 2.424334 10.316041 4.565904 4.566375 0.000000 6.687722 6.305233 4.997945 3.827840 5.814279 8.135022 4.401459 2.468037 8.670757 7.477253 2.834072 5.137762 6.613793 4.281123 7.976777 9.232696 1.403046 10.094723 2.440391 8.147675 8.147261 10.558435 0.000000 4.384260 5.387954 6.766033 7.300727 5.181708 2.897897 6.581438 8.768510 2.464989 5.438926 9.605050 7.873409 4.911107 9.170371 3.765195 2.456015 9.566683 1.399484 11.017351 5.780369 5.781169 1.419519 10.962375 0.000000 7.263343 6.610801 5.196049 4.334777 6.625215 8.747746 5.245255 2.865505 9.468067 7.568141 2.460226 4.927586 7.612743 3.783721 8.941510 9.698111 2.453095 10.894324 1.400855 8.149715 8.149128 11.073420 1.424290 11.633718 0.000000 4.782281 3.842752 4.586692 5.978824 6.113660 4.916038 6.582698 6.959327 6.293721 2.462125 6.777837 4.373410 7.248933 5.567150 7.327335 4.159445 8.331013 6.893672 8.016161 1.413512 2.823510 5.030042 9.342022 6.374950 9.207334 0.000000 4.782605 3.842774 4.586460 5.978696 6.114026 4.916543 6.582854 6.959024 6.294473 2.462125 6.777311 4.372848 7.249531 5.566497 7.328113 4.159712 8.330764 6.894518 8.015553 2.823509 1.413512 5.030469 9.341660 6.375676 9.206814 2.445639 0.000000 5.316102 4.355400 5.104372 6.542793 6.694910 5.375173 7.179532 7.503200 6.762759 2.849327 7.248019 4.788670 7.830622 5.962516 7.863380 4.479709 8.903583 7.284573 8.462069 2.451777 2.451779 5.246279 9.892353 6.652244 9.700196 1.415198 1.415198 0.000000 3.473822 3.931564 3.445366 2.176240 2.146333 4.661567 1.094779 2.763520 4.833202 5.434360 4.189791 4.658543 2.601374 4.939001 3.973122 5.997705 2.675892 6.221647 5.163031 6.273118 6.273372 7.141549 4.025672 7.251853 5.107349 7.660830 7.661037 8.273891 0.000000 4.162013 2.730652 2.198624 3.475458 4.917556 5.240878 4.633076 3.966810 6.596517 2.413868 3.454624 1.092692 6.355488 2.141751 7.052187 5.366226 5.393512 7.732794 4.640314 2.818234 2.817327 6.705852 6.199324 7.795847 5.889669 3.514242 3.513513 3.822212 5.605447 0.000000 3.504357 4.648242 4.858731 4.035997 2.186261 3.983340 2.628588 4.994322 3.452127 6.049815 6.376474 6.279317 1.096300 6.893710 2.152819 5.410783 4.958188 4.620198 7.443336 6.859762 6.860472 6.200237 6.261916 5.883287 7.403577 8.214752 8.215346 8.819374 2.304194 7.024431 0.000000 5.948696 4.665814 3.468428 3.957790 6.202892 7.270682 5.364285 3.472224 8.480198 4.816779 2.189882 2.151401 7.614633 1.096744 8.607868 7.658942 4.645144 9.757814 2.708441 5.156573 5.155668 9.040159 4.897611 10.019438 4.105101 5.800228 5.799423 6.103706 6.020687 2.471414 7.990131 0.000000 4.010265 5.440932 6.228304 5.891364 3.461238 3.495987 4.600988 7.120710 2.190810 6.477639 8.386571 7.669874 2.154889 8.591417 1.096212 4.635252 7.336295 2.661790 9.603077 7.166114 7.167145 4.861065 8.687259 4.059726 9.742261 8.339066 8.339952 8.870749 4.664239 8.145734 2.503336 9.653957 0.000000 2.843756 2.876778 4.282564 5.350019 4.276681 2.191329 5.299394 6.729399 3.444906 2.220515 7.149971 4.982622 5.007580 6.358375 4.694968 1.086459 7.887654 3.895708 8.568208 2.573515 2.573161 2.134747 9.169052 3.419876 9.477292 3.143403 3.143113 3.393784 6.310103 4.631297 6.090278 7.030203 5.616618 0.000000 5.179642 5.216624 4.227035 2.789553 4.035681 6.513075 2.688638 2.192102 6.815269 6.618033 3.457493 4.968524 4.591641 4.675602 5.964732 7.765530 1.094585 8.214139 3.917537 7.393616 7.393477 8.994743 2.153152 9.207260 3.435359 8.727748 8.727630 9.330189 1.999519 6.049066 4.135550 5.615669 6.597976 7.914893 0.000000 4.704899 6.039360 7.203796 7.311944 4.879907 3.481390 6.250774 8.705264 2.174033 6.588369 9.792681 8.527376 4.023660 9.676420 2.653357 3.906955 9.200161 1.096833 11.130110 7.094714 7.095783 3.427070 10.594607 2.171046 11.494909 7.974464 7.975416 8.381068 6.616085 8.718290 4.723505 10.652929 2.373632 4.992516 8.612528 0.000000 7.375084 6.356874 4.943017 4.685563 7.158509 8.830557 5.956410 3.468371 9.824168 6.911593 2.179326 4.087085 8.400134 2.711229 9.609655 9.502769 3.919866 11.205624 1.096668 7.339896 7.339085 10.907194 3.440428 11.706180 2.172527 8.144794 8.144062 8.525905 6.203210 4.771398 8.461235 2.456363 10.549541 9.046715 5.014194 11.967148 0.000000 3.511149 2.742381 3.401529 4.543605 4.601725 3.928753 5.003422 5.580077 5.196582 2.175564 5.671725 3.608676 5.715781 4.778398 5.960187 3.736028 6.826022 6.041160 6.959530 1.095804 3.434490 4.841049 7.906164 5.909771 7.969978 2.180293 3.919306 3.445059 6.008740 3.240983 6.587751 5.301502 6.970169 3.108797 7.110603 7.035484 7.298661 0.000000 3.511939 2.742441 3.400974 4.543310 4.602594 3.929883 5.003789 5.579407 5.198206 2.175570 5.670610 3.607467 5.717133 4.777045 5.961892 3.736564 6.825485 6.042882 6.958284 3.434492 1.095804 4.841846 7.905406 5.911169 7.968909 3.919307 2.180292 3.445059 6.009213 3.239579 6.589071 5.299933 6.972060 3.108284 7.110348 7.037407 7.297207 4.337225 0.000000 4.747523 5.208117 6.644305 7.564580 5.974679 3.465360 7.233997 8.999934 3.918183 4.647252 9.537819 7.419641 6.204147 8.793818 5.364019 2.161600 10.048438 3.420482 10.962953 4.737521 4.737732 1.095756 11.385897 2.184314 11.808801 4.887595 4.887799 4.958869 8.118999 7.044087 7.280060 9.463395 5.938517 2.438168 9.920520 4.339519 11.474903 5.119389 5.119743 0.000000 7.463592 7.221329 5.974075 4.710626 6.448912 8.868143 5.054518 3.456976 9.267233 8.460340 3.929770 6.209077 7.062803 5.376820 8.435799 10.040844 2.167840 10.674585 3.431625 9.143920 9.143558 11.328645 1.095698 11.630455 2.186173 10.371016 10.370695 10.940115 4.470842 7.278809 6.553947 5.975997 9.041816 10.055493 2.472117 11.084535 4.345525 8.862330 8.861664 12.202049 0.000000 5.479734 6.464601 7.853015 8.394666 6.245581 3.993373 7.651725 9.861846 3.460529 6.429348 10.698722 8.935648 5.874046 10.244718 4.642947 3.448247 10.643333 2.174708 12.112038 6.691406 6.692223 2.190046 12.041403 1.095501 12.726712 7.152824 7.153589 7.371757 8.286992 8.814156 6.792326 11.076240 4.746090 4.317238 10.257095 2.515087 12.794997 6.828013 6.829445 2.524356 12.692521 0.000000 8.358767 7.687433 6.264139 5.430323 7.706654 9.843284 6.317962 3.961016 10.554788 8.600224 3.455405 5.898923 8.658725 4.670189 9.998782 10.786512 3.442786 11.981787 2.172663 9.145381 9.144746 12.164651 2.188507 12.729024 1.095546 10.154154 10.153581 10.629903 6.118311 6.807735 8.396692 4.805728 10.774162 10.546596 4.332539 12.568558 2.511837 8.961070 8.959917 12.890869 2.516392 13.821863 0.000000 5.592961 4.717129 5.396108 6.736508 6.880963 5.665511 7.339230 7.658589 6.973195 3.451402 7.427774 5.124620 7.971686 6.219235 8.014701 4.873354 9.008226 7.491306 8.604703 2.176409 3.919471 5.600028 9.976878 6.911964 9.800740 1.095988 3.440794 2.181486 8.390658 4.279046 8.924210 6.371162 8.992629 3.931499 9.418138 8.546702 8.680249 2.507396 5.015257 5.366179 10.999771 7.615011 10.714534 0.000000 5.593454 4.717162 5.395758 6.736309 6.881543 5.666291 7.339479 7.658100 6.974403 3.451404 7.426924 5.123768 7.972655 6.218197 8.015968 4.873760 9.007819 7.492692 8.603697 3.919470 2.176410 5.600711 9.976278 6.913156 9.799872 3.440794 1.095989 2.181486 8.390996 4.277983 8.925183 6.369859 8.994093 3.931086 9.417945 8.548283 8.679028 5.015256 2.507394 5.366510 10.999235 7.616290 10.713570 4.349731 0.000000 6.391576 5.451254 6.167123 7.611110 7.782568 6.362536 8.273754 8.522622 7.713011 3.945219 8.179182 5.746992 8.895010 6.840199 8.870608 5.352912 9.934115 8.120768 9.333288 3.445533 3.445534 5.940733 10.879112 7.360243 10.612523 2.182921 2.182921 1.095898 9.367850 4.725591 9.895915 6.857406 9.854236 4.284398 10.393868 9.210793 9.308739 4.351609 4.351608 5.479644 11.939559 7.975877 11.505951 2.516201 2.516201 0.000000 C28H18 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 0 336.29959999999977 AuxInfo=1/0/N:28,26,27,25,24,23,22,19,18,20,21,17,16,15,13,14,12,7,11,9,10,5,8,6,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s4;s6;s2;s8;s3;s5;s11s12;s9s13;s6;s8;s9;s11;s10;s10;s16;s17;s18s22;s19s23;s20;s21;s26s27;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885277 0.1319989 0.0936090 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= 20910 NPrTT= 108522 LenC2= 17730 LenP2D= 55621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1076.04767304087 -1076.15984441446 -0.112171373591 -1076.31949826324 -0.159653848782 -1076.32085478809 -0.001356524852 -1076.35354144030 -0.032686652211 -1076.35557106711 -0.002029626809 -1076.35567046034 -0.000099393229 -1076.35571507685 -0.000044616510 -1076.35571720774 -0.000002130892 -1076.35593822659 -0.000221018844 -1076.35597558642 -0.000037359835 -1076.35597320853 0.000002377894 -1076.35597591694 -0.000002708408 -1076.35597599173 -0.000000074795 -1076.35597599364 -0.000000001904 -1076.35597599383 -0.000000000192 -1076.35597599379 0.000000000035 -1076.35597599384 -0.000000000043 -1076.35597599 18 1.070623474050e+03 -7.043036122826e+03 2.623360156522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.94D+03 2.44D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.22D+02 2.26D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.82D+00 1.07D-01. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.13D-03 2.62D-03. 110 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.53D-07 3.21D-05. 21 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.70D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 8.52D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 686 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 544.672 -7.979 347.933 0.010 -0.010 148.960 1093.743 -19.324 746.319 0.031 -0.053 283.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9555S Sat Feb 3 03:43:08 2018 -9.92597 -9.92216 -9.92135 -9.92065 -9.91930 -9.91921 -9.91863 -9.91774 -9.91614 -9.91521 -9.91267 -9.91251 -9.91224 -9.90928 -9.90927 -9.90824 -9.90776 -9.90710 -9.90652 -9.90490 -9.90470 -9.90446 -9.90445 -9.90423 -9.90342 -9.90220 -9.90158 -9.89684 -0.81020 -0.79206 -0.78414 -0.76791 -0.74475 -0.72340 -0.71864 -0.69340 -0.68374 -0.67883 -0.67339 -0.66372 -0.64786 -0.63635 -0.58617 -0.57421 -0.55968 -0.55494 -0.54930 -0.54239 -0.53895 -0.51298 -0.50145 -0.47780 -0.46205 -0.46137 -0.45422 -0.44686 -0.42979 -0.42316 -0.41117 -0.40834 -0.40591 -0.39587 -0.38735 -0.38109 -0.38075 -0.37709 -0.37375 -0.37229 -0.36235 -0.36152 -0.35667 -0.34622 -0.33926 -0.33530 -0.32727 -0.32494 -0.31762 -0.30915 -0.30592 -0.30332 -0.29282 -0.29123 -0.28805 -0.27816 -0.26899 -0.26361 -0.24055 -0.23425 -0.22854 -0.22324 -0.20931 -0.19595 -0.17994 -0.08436 -0.07179 -0.05484 -0.04535 -0.04164 -0.03061 -0.02512 0.00432 0.01665 0.05009 0.08233 0.08660 0.08934 0.09054 0.10214 0.10721 0.11281 0.11897 0.12670 0.12860 0.12913 0.13190 0.13334 0.13396 0.13744 0.13873 0.14810 0.15138 0.15399 0.16388 0.17183 0.17331 0.19149 0.19539 0.19918 0.20049 0.20418 0.21022 0.21027 0.21457 0.22112 0.22412 0.23395 0.23798 0.23973 0.24582 0.24672 0.24706 0.26100 0.26453 0.26876 0.27312 0.27966 0.28582 0.28771 0.28840 0.29122 0.29370 0.29419 0.31222 0.31366 0.31832 0.32230 0.32806 0.33442 0.33866 0.33992 0.34103 0.34318 0.34926 0.34996 0.35259 0.35904 0.36044 0.36491 0.36861 0.37091 0.37140 0.37319 0.38075 0.38233 0.38276 0.38525 0.39326 0.39570 0.39656 0.39721 0.40028 0.40401 0.40495 0.41051 0.41682 0.42134 0.42612 0.42908 0.43179 0.43732 0.44095 0.44613 0.46086 0.46824 0.46833 0.48390 0.48452 0.48868 0.50099 0.50564 0.51786 0.51882 0.52932 0.53423 0.53428 0.55428 0.55440 0.56178 0.56332 0.57577 0.59159 0.59753 0.60305 0.60942 0.61287 0.61636 0.62023 0.62379 0.62388 0.63245 0.64511 0.64944 0.65874 0.66666 0.67531 0.68299 0.68392 0.68982 0.70276 0.71305 0.74384 0.74658 0.74815 0.76125 0.78032 0.80384 0.82156 0.84279 0.87118 0.87764 0.89834 0.91289 0.91694 0.92436 0.93086 0.94143 0.94305 0.94956 0.95918 0.97468 0.97821 0.99572 1.00082 1.00584 1.01274 1.01848 1.03256 1.04893 1.05654 1.08515 1.09732 1.10331 1.11738 1.14848 1.15016 1.15577 1.16545 1.19048 1.19996 1.21841 1.23651 1.23974 1.24980 1.25727 1.26986 1.28618 1.30026 1.31508 1.33758 1.33835 1.34514 1.41180 1.43068 1.45927 1.48928 1.51090 1.52885 1.56846 22.25556 22.41615 22.43536 22.48027 22.49861 22.54859 22.55024 22.57164 22.58101 22.58880 22.59980 22.62269 22.64868 22.66670 22.66913 22.68503 22.69663 22.70262 22.70884 22.75907 22.76482 22.77440 22.77539 22.78914 22.79703 22.80140 22.81647 22.84356 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 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 C C C H H H H H H H H H H H H H H H H H H 0.110933 0.063457 0.224871 0.326273 0.534049 0.174928 -0.835197 0.125898 0.422970 0.139019 0.439709 -0.387967 -0.525503 -0.529998 -0.515116 -0.326967 -0.344143 -0.460243 -0.446046 -0.355812 -0.355866 -0.289986 -0.263401 -0.260183 -0.251815 -0.228862 -0.228876 -0.247083 0.232463 0.263339 0.246450 0.232622 0.237898 0.262978 0.222333 0.239436 0.242056 0.255232 0.255246 0.228903 0.227275 0.229419 0.229003 0.229131 0.229136 0.228038 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 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 C C C 0.110933 0.063457 0.224871 0.326273 0.534049 0.174928 -0.602733 0.125898 0.422970 0.139019 0.439709 -0.124628 -0.279054 -0.297376 -0.277218 -0.063989 -0.121810 -0.220807 -0.203990 -0.100580 -0.100620 -0.061083 -0.036126 -0.030764 -0.022812 0.000268 0.000260 -0.019045 0.00000 4.44067035e-02 2.12296634e-01 8.81869062e-05 5.44672090e+02 -7.97938267e+00 3.47932679e+02 1.01341921e-02 -1.03927191e-02 1.48960168e+02 -15.3219 -4.3240 -0.0005 0.0007 0.0010 6.4754 12.0614 43.9588 48.0805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7256 43.9256 48.0774 60.7975 75.3644 109.3531 126.0064 135.8809 175.7072 214.5788 216.4584 236.7855 253.6983 257.3782 307.6944 324.0981 346.1964 400.4500 407.4502 417.2769 428.7748 449.8445 475.2973 490.5546 498.3765 520.0662 534.4389 534.9491 549.7520 571.1733 589.4674 607.9669 616.9102 638.5942 643.0970 657.2110 681.6537 704.9574 735.3654 744.8209 749.5067 756.8784 758.1240 763.9662 791.9729 803.8510 816.2237 824.6017 832.7572 855.7888 861.1110 874.7331 886.7346 890.6371 892.2045 925.3320 931.5306 933.7272 956.8025 961.5802 981.5622 985.1174 986.4480 987.1100 993.5720 994.1800 996.5825 1021.9825 1029.7153 1041.4349 1062.3948 1076.3812 1094.5132 1105.9711 1154.9413 1163.9336 1171.6580 1177.5242 1179.0856 1186.5804 1187.2292 1224.2952 1230.4938 1238.4084 1249.4139 1266.7420 1276.7846 1295.3397 1308.5263 1329.1637 1352.7558 1361.4351 1367.0434 1390.9605 1404.0399 1411.4682 1413.0709 1427.6788 1428.6302 1447.6378 1456.2403 1469.2201 1485.5409 1498.2879 1508.4945 1547.4211 1566.4238 1578.6236 1594.2824 1607.3189 1612.8117 1619.3647 1624.1603 1635.7504 3116.6931 3119.4580 3120.0219 3122.3861 3123.6435 3128.4413 3129.7968 3133.7736 3138.6173 3140.2042 3143.2547 3148.7765 3148.8883 3157.0674 3163.1768 3163.4360 3170.2962 3237.2960 4.2190 4.9255 4.6236 5.1822 3.8652 4.2550 5.4849 4.7261 3.9989 4.3534 6.1147 5.9782 4.1419 4.3210 4.6381 5.7326 3.8682 2.8343 3.1409 5.0754 2.9607 5.6411 5.4071 5.6789 3.8212 6.5015 3.1641 5.9689 3.4852 2.9830 4.5758 5.5970 7.2428 4.1495 6.4514 6.4355 3.5134 1.8341 3.0408 2.1337 4.9863 5.5982 1.2665 1.4986 2.9701 2.3087 1.7394 5.6611 1.6313 1.8178 1.2752 4.3731 1.7871 1.7956 4.4409 2.6541 2.3000 2.1382 1.3872 1.4431 1.3862 1.3532 1.4037 6.2675 1.3716 1.3773 1.3134 3.1254 2.9613 2.2210 2.3623 1.6097 2.7813 2.3665 1.5536 1.3697 1.0532 1.1952 1.0948 1.1201 1.4740 1.7965 1.9951 1.9920 1.8220 1.8588 1.6988 2.1296 1.4083 3.5495 3.4967 5.8409 4.6555 5.5999 3.9043 2.2297 2.6115 2.5494 2.2304 3.2559 2.7551 2.6245 2.7270 3.6472 3.6509 5.8450 7.5496 5.9461 5.8418 6.1553 6.1669 6.4074 6.5198 6.8622 1.0859 1.0865 1.0866 1.0846 1.0887 1.0878 1.0886 1.0909 1.0921 1.0926 1.0984 1.0922 1.0968 1.0994 1.1001 1.1016 1.0942 1.0902 0.0005 0.0056 0.0063 0.0113 0.0129 0.0300 0.0513 0.0514 0.0727 0.1181 0.1688 0.1975 0.1571 0.1686 0.2587 0.3548 0.2732 0.2678 0.3072 0.5207 0.3207 0.6726 0.7197 0.8052 0.5592 1.0361 0.5325 1.0064 0.6206 0.5734 0.9368 1.2189 1.6241 0.9970 1.5720 1.6377 0.9618 0.5370 0.9688 0.6974 1.6504 1.8895 0.4289 0.5153 1.0976 0.8790 0.6827 2.2680 0.6665 0.7844 0.5571 1.9715 0.8279 0.8392 2.0828 1.3389 1.1759 1.0983 0.7482 0.7862 0.7869 0.7737 0.8048 3.5981 0.7978 0.8021 0.7686 1.9233 1.8499 1.4192 1.5709 1.0989 1.9631 1.7054 1.2210 1.0933 0.8518 0.9764 0.8968 0.9292 1.2241 1.5866 1.7798 1.8000 1.6758 1.7573 1.6317 2.1053 1.4208 3.6946 3.7701 6.3786 5.1260 6.3835 4.5348 2.6173 3.0724 3.0616 2.6821 4.0202 3.4423 3.3379 3.5457 4.8239 4.8948 8.2461 10.9142 8.7305 8.7484 9.3692 9.4512 9.8997 10.1332 10.8179 6.2150 6.2290 6.2323 6.2298 6.2587 6.2726 6.2827 6.3121 6.3383 6.3477 6.3941 6.3802 6.4078 6.4560 6.4851 6.4951 6.4794 6.7316 0.0363 0.4066 0.1969 0.2217 0.0835 0.0066 0.2618 0.0880 0.3741 5.2202 0.0709 0.2584 0.2256 0.1462 0.3506 0.0615 0.7777 0.1895 4.7238 4.6529 1.6178 0.0829 0.4070 4.8631 3.0373 1.1582 14.5220 3.6366 0.6782 0.7154 4.9273 0.6665 2.9403 0.2502 5.4437 7.7546 9.3075 35.5084 31.5272 7.0400 1.5564 0.6733 70.6990 14.9730 12.8154 1.0488 13.0303 1.6137 50.3389 25.5215 1.2098 3.5854 21.4823 1.3446 5.4546 0.4137 4.0317 26.6143 3.0164 6.2244 0.1053 0.1524 1.9679 1.7180 1.1975 0.1246 0.0784 5.8198 16.9048 1.3454 2.2782 8.9776 2.5469 1.3342 1.8021 2.1570 0.0117 9.7882 2.2473 0.1950 2.1440 0.2172 3.7172 3.0403 2.6036 7.2116 3.3677 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