Gaussian 09 GINC-KIMIK2027 CBGUSER 000180985 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.7180999999997 0 1 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9966.inp" -scrdir="/scratch/" chk=000180985.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180985 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 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 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 R54 R55 R56 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 7 10 16 10 15 20 21 25 7 8 9 10 8 31 32 33 11 12 13 34 14 35 15 36 15 37 17 38 39 18 19 21 40 22 41 24 42 43 23 23 44 45 46 47 48 26 27 28 49 29 50 30 51 30 52 53 1.7467 1.3831 1.4579 1.2035 1.3709 1.4654 1.3921 1.3978 1.5326 1.5291 1.4869 1.5078 1.5058 1.0981 1.0934 1.0899 1.4093 1.4004 1.3873 1.0912 1.3974 1.0932 1.4133 1.0876 1.4013 1.0851 1.5048 1.1111 1.1066 1.3992 1.403 1.3977 1.09 1.4 1.0871 1.5156 1.1032 1.1035 1.4045 1.3945 1.0908 1.0874 1.0993 1.0996 1.0956 1.3988 1.4032 1.398 1.0881 1.3952 1.0876 1.399 1.0914 1.4007 1.0896 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 15 21 7 7 8 8 9 1 1 1 6 8 6 6 7 7 32 6 6 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 4 4 13 2 2 2 17 17 38 16 16 18 17 17 21 17 17 22 4 4 4 24 24 42 5 5 18 19 19 23 21 21 22 20 20 20 46 46 47 5 5 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 16 20 25 9 10 9 10 10 6 8 31 31 31 32 33 32 33 33 11 12 12 3 6 6 13 34 34 14 35 35 15 36 36 15 37 37 13 14 14 17 38 39 38 39 39 18 19 19 21 40 40 22 41 41 24 42 43 42 43 43 18 23 23 23 44 44 22 45 45 46 47 48 47 48 48 26 27 27 28 49 49 29 50 50 30 51 51 30 52 52 29 53 53 118.2712 118.2988 120.3725 121.3995 118.2516 120.9843 117.4415 111.0472 117.234 117.3618 111.4869 119.9668 121.7974 118.1801 120.2296 119.7134 120.0708 110.2998 119.6925 120.2501 120.051 122.0135 108.3074 129.6748 120.3517 119.6365 120.0094 120.5779 120.2632 119.1589 118.7767 121.8539 119.3683 118.5627 119.3979 122.0393 112.7962 125.5259 121.6779 108.4251 110.0633 103.4391 111.9366 112.5245 110.0952 120.7272 118.7955 120.4774 118.2276 120.1282 121.6437 119.9242 120.4543 119.6213 103.0472 108.3108 108.3599 112.9119 112.8845 110.8508 124.1798 113.2044 122.5096 120.839 119.6312 119.5287 118.0092 120.0249 121.9655 111.2787 111.2199 111.4675 106.3988 108.1574 108.1091 123.6203 113.569 122.6297 118.0344 121.097 120.8645 118.07 119.9414 121.9866 120.5387 119.4839 119.9767 120.4917 119.6194 119.889 120.2262 119.8475 119.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 20 20 15 15 15 25 25 21 21 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 1 1 31 31 6 6 12 12 6 6 11 11 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 2 2 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 4 4 4 42 42 42 43 43 43 5 5 18 18 19 19 44 44 5 5 27 27 5 5 26 26 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 2 2 2 2 2 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 10 16 16 16 15 15 20 20 20 21 21 25 25 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 3 6 17 38 39 13 14 24 42 43 18 23 26 27 1 31 1 31 32 33 32 33 11 12 11 12 11 12 2 3 2 3 2 3 32 33 32 33 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 4 14 4 14 4 13 4 13 18 19 18 19 18 19 21 40 21 40 22 41 22 41 5 23 5 23 23 44 23 44 46 47 48 46 47 48 46 47 48 22 45 22 45 21 45 21 45 28 49 28 49 29 50 29 50 30 51 30 51 30 52 30 52 29 53 29 53 28 53 28 53 -7.7637 172.927 -117.0882 5.6552 123.2585 178.7648 -1.2626 -179.2564 60.9 -59.4218 -25.6541 158.0197 -38.4503 146.332 -2.0579 138.5011 -145.7308 -5.1718 0.2282 -139.9209 141.8414 1.6924 126.9948 -53.9184 56.8073 -124.106 -87.0009 92.0859 24.8888 -154.3504 92.4733 -86.7658 -122.3058 58.455 0.2495 142.6235 -143.4666 -1.0926 179.6422 0.2013 0.5536 -178.8873 -179.5518 0.5151 -0.4683 179.5986 -0.2766 -179.883 179.1623 -0.4441 0.1097 -179.9957 -179.9564 -0.0617 179.8883 -0.0856 -0.4954 179.5308 -179.8009 0.1695 0.3074 -179.7223 14.9328 -165.0758 -106.6673 73.324 128.7212 -51.2875 -178.9189 1.3571 1.0899 -178.6341 179.8094 -0.3451 -0.1992 179.6463 -177.1158 -1.1204 2.6037 178.5992 -0.7236 179.6504 179.4295 -0.1965 -59.3404 59.0989 179.8282 57.2793 175.7186 -63.5521 -176.0052 -57.5659 63.1634 176.627 -3.1264 0.231 -179.5225 0.7035 -179.5481 -179.6701 0.0783 -175.5771 3.6913 -0.7831 178.4853 175.3113 -4.1721 0.0399 -179.4436 0.7176 -178.9935 -178.5525 1.7364 0.7785 -179.2331 -179.7492 0.2392 0.0721 179.933 179.7818 -0.3574 -0.843 179.2962 179.1687 -0.6921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 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= 26565 NPrTT= 135119 LenC2= 22443 LenP2D= 67777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.20D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00238 0.00500 0.00559 0.00829 0.00874 0.01335 0.01535 0.01614 0.01801 0.01980 0.01993 0.02019 0.02036 0.02059 0.02063 0.02076 0.02082 0.02085 0.02091 0.02095 0.02095 0.02099 0.02102 0.02104 0.02107 0.02107 0.02111 0.02115 0.02124 0.02128 0.02134 0.02154 0.02173 0.02238 0.02257 0.02627 0.03064 0.03151 0.03443 0.03907 0.04661 0.05116 0.05467 0.05698 0.05773 0.05781 0.06760 0.07327 0.09142 0.09963 0.10697 0.11027 0.11715 0.13441 0.13497 0.15042 0.15671 0.15932 0.15959 0.15988 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16018 0.16029 0.16076 0.16224 0.17387 0.19222 0.21087 0.21741 0.21956 0.21983 0.22024 0.22061 0.22629 0.22930 0.23266 0.23511 0.23610 0.23876 0.24321 0.24433 0.24579 0.24969 0.25005 0.25137 0.25623 0.26182 0.26771 0.28219 0.30202 0.30292 0.30792 0.31115 0.32254 0.32634 0.33078 0.33295 0.33321 0.33737 0.33764 0.33940 0.34003 0.34172 0.34413 0.34450 0.34670 0.34717 0.34725 0.34792 0.34859 0.34886 0.35034 0.35051 0.35093 0.35107 0.35128 0.35147 0.35395 0.35627 0.36645 0.38372 0.39825 0.40910 0.41501 0.41538 0.41666 0.42061 0.43323 0.44530 0.44837 0.45047 0.45111 0.45479 0.45658 0.45829 0.45861 0.46199 0.46239 0.46363 0.46795 0.47205 0.48043 0.50509 0.71985 0.98195 RFO step: Lambda=-3.55550281D-07. 1 2 3 0.00163579 0.00000244 0.00000000 0.00000090 0.00000025 0.00000025 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 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.48035 2.66033 2.84233 2.36424 2.65051 2.79012 2.67474 2.68661 2.95054 2.94217 2.84632 2.85221 2.84305 2.06143 2.06610 2.06427 2.67894 2.67284 2.65759 2.07127 2.66500 2.07027 2.67775 2.06757 2.68055 2.06686 2.86067 2.08741 2.08045 2.67898 2.67620 2.66689 2.06942 2.67318 2.07118 2.88416 2.09698 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-0.00013 -0.00019 0.00014 0.00016 0.00012 0.00015 0.00004 0.00009 0.00010 0.00016 -0.00003 0.00001 -0.00006 -0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00006 -0.00004 -0.00010 -0.00009 3.48025 2.66110 2.84267 2.36403 2.65052 2.79033 2.67483 2.68680 2.95068 2.94198 2.84636 2.85209 2.84317 2.06136 2.06608 2.06435 2.67901 2.67283 2.65761 2.07128 2.66506 2.07028 2.67783 2.06757 2.68057 2.06688 2.86072 2.08736 2.08043 2.67904 2.67616 2.66681 2.06939 2.67325 2.07121 2.88416 2.09697 2.09663 2.67175 2.66465 2.06960 2.06710 2.08503 2.08493 2.08862 2.67316 2.66717 2.67009 2.06853 2.66878 2.06744 2.67402 2.07070 2.67427 2.07031 2.06969 2.03324 2.05707 2.10897 2.11712 1.97358 2.08547 2.06152 2.00915 2.09159 2.09777 1.92803 2.05676 2.09061 2.01153 2.06611 2.04651 2.04800 2.02724 2.11416 2.09945 2.06902 2.14804 1.93491 2.19980 2.11262 2.08961 2.08092 2.11581 2.08982 2.07755 2.09077 2.12115 2.07125 2.08516 2.08216 2.11585 2.01478 2.17546 2.09295 1.92139 1.87492 1.82193 1.95785 1.95238 1.92896 2.08582 2.10699 2.09038 2.08532 2.09618 2.10161 2.09493 2.09241 2.09584 1.86360 1.90970 1.90912 1.94221 1.94328 1.89550 2.14260 2.02453 2.11354 2.10340 2.09401 2.08568 2.07819 2.07861 2.12638 1.93113 1.93107 1.92204 1.89047 1.89409 1.89405 2.14084 2.02491 2.11430 2.07837 2.10301 2.10169 2.08013 2.07842 2.12463 2.10257 2.07819 2.10237 2.10261 2.08428 2.09630 2.08832 2.09653 2.09831 -0.09196 3.01948 -1.75225 0.38427 2.43288 3.13332 -0.00644 3.13955 1.03567 -1.03878 -0.63292 2.58414 -0.65779 2.56806 0.05045 2.48286 -2.44606 -0.01365 0.03134 -2.48142 2.62774 0.11498 1.88255 -1.29544 0.69578 -2.48220 -1.91625 1.18895 -0.70698 2.40337 0.41827 -2.75457 3.03795 -0.13489 -0.07401 2.46619 -2.57068 -0.03048 3.11578 -0.01690 0.00996 -3.12272 -3.11628 0.02012 -0.01015 3.12625 -0.00362 -3.13963 3.12910 -0.00691 0.00398 3.14101 -3.13246 0.00458 3.14057 -0.00276 -0.00644 3.13341 -3.14091 0.00259 0.00532 -3.13436 1.15380 -1.98681 -0.93298 2.20959 -3.11205 0.03052 -3.11863 0.03555 0.02199 -3.10701 -3.13516 0.00536 0.00741 -3.13525 -3.09786 -0.03549 0.03110 3.09347 -0.02414 3.13135 3.11853 -0.00916 -1.04833 1.04699 3.14088 1.03462 3.12995 -1.05936 -3.13119 -1.03587 1.05802 3.08645 -0.05710 0.01897 -3.12459 0.01103 -3.12854 3.13879 -0.00079 -3.06643 0.05946 -0.01331 3.11257 3.06628 -0.07243 0.00756 -3.13115 0.00888 3.13950 -3.11701 0.01361 0.00269 -3.14104 3.14133 -0.00240 0.00110 3.13509 -3.12936 0.00462 -0.00697 -3.14095 3.13677 0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000029 0.009060 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.551580e-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 R54 R55 R56 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 7 10 16 10 15 20 21 25 7 8 9 10 8 31 32 33 11 12 13 34 14 35 15 36 15 37 17 38 39 18 19 21 40 22 41 24 42 43 23 23 44 45 46 47 48 26 27 28 49 29 50 30 51 30 52 53 1.8417 1.4078 1.5041 1.2511 1.4026 1.4765 1.4154 1.4217 1.5614 1.5569 1.5062 1.5093 1.5045 1.0909 1.0933 1.0924 1.4176 1.4144 1.4063 1.0961 1.4103 1.0955 1.417 1.0941 1.4185 1.0937 1.5138 1.1046 1.1009 1.4177 1.4162 1.4113 1.0951 1.4146 1.096 1.5262 1.1097 1.1095 1.4138 1.41 1.0952 1.0939 1.1033 1.1033 1.1052 1.4145 1.4114 1.413 1.0946 1.4122 1.0941 1.415 1.0958 1.4152 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 15 21 7 7 8 8 9 1 1 1 6 8 6 6 7 7 32 6 6 11 2 2 3 9 9 13 9 9 14 11 11 15 12 12 15 4 4 13 2 2 2 17 17 38 16 16 18 17 17 21 17 17 22 4 4 4 24 24 42 5 5 18 19 19 23 21 21 22 20 20 20 46 46 47 5 5 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 16 20 25 9 10 9 10 10 6 8 31 31 31 32 33 32 33 33 11 12 12 3 6 6 13 34 34 14 35 35 15 36 36 15 37 37 13 14 14 17 38 39 38 39 39 18 19 19 21 40 40 22 41 41 24 42 43 42 43 43 18 23 23 23 44 44 22 45 45 46 47 48 47 48 48 26 27 27 28 49 49 29 50 50 30 51 51 30 52 52 29 53 53 116.4868 117.8564 120.846 121.3014 113.0543 119.4863 118.1223 115.1281 119.8313 120.2005 110.4666 117.8413 119.7822 115.2273 118.4048 117.228 117.3711 116.1528 121.1475 120.2793 118.5426 123.0704 110.8711 126.0327 121.0463 119.7328 119.2189 121.2289 119.7388 119.0317 119.7918 121.5293 118.6782 119.4699 119.2978 121.2318 115.4391 124.6431 119.9178 110.1042 107.4111 104.3909 112.1711 111.8659 110.5196 119.5247 120.7063 119.7689 119.4786 120.1099 120.4073 120.0322 119.8835 120.0843 106.7746 109.4165 109.3866 111.2826 111.3419 108.6032 122.7686 115.9892 121.0978 120.5162 119.9824 119.4967 119.0715 119.0995 121.829 110.647 110.6466 110.1195 108.3144 108.5243 108.521 122.6654 116.017 121.1376 119.0816 120.502 120.4103 119.1851 119.0767 121.7379 120.4701 119.0658 120.461 120.4697 119.4213 120.1089 119.6516 120.1209 120.2261 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 20 20 15 15 15 25 25 21 21 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 1 1 31 31 6 6 12 12 6 6 11 11 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 2 2 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 4 4 4 42 42 42 43 43 43 5 5 18 18 19 19 44 44 5 5 27 27 5 5 26 26 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 2 2 2 2 2 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 10 16 16 16 15 15 20 20 20 21 21 25 25 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 3 6 17 38 39 13 14 24 42 43 18 23 26 27 1 31 1 31 32 33 32 33 11 12 11 12 11 12 2 3 2 3 2 3 32 33 32 33 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 4 14 4 14 4 13 4 13 18 19 18 19 18 19 21 40 21 40 22 41 22 41 5 23 5 23 23 44 23 44 46 47 48 46 47 48 46 47 48 22 45 22 45 21 45 21 45 28 49 28 49 29 50 29 50 30 51 30 51 30 52 30 52 29 53 29 53 28 53 28 -5.2008 173.0516 -100.3505 22.0573 139.4266 179.5532 -0.3378 179.8184 59.2738 -59.5826 -36.2488 148.0799 -37.6772 147.1515 2.9095 142.2594 -140.1155 -0.7656 1.8193 -142.1521 150.6166 6.6452 107.7209 -74.3227 39.7294 -142.3142 -109.9613 67.9951 -40.5447 137.6444 23.916 -157.8949 174.0413 -7.7695 -4.2504 141.2946 -147.3072 -1.7622 178.5643 -0.9157 0.5732 -178.9067 -178.594 1.1101 -0.5849 179.1191 -0.2044 -179.8867 179.2782 -0.4042 0.2269 179.9675 -179.4792 0.2615 179.9377 -0.1657 -0.3709 179.5257 -179.9587 0.1549 0.3058 -179.5806 66.0742 -113.8804 -53.4797 126.5657 -178.3269 1.7185 -178.701 2.0438 1.2541 -178.0011 -179.6076 0.3298 0.4378 -179.6247 -177.4935 -2.0379 1.7594 177.215 -1.393 179.3961 178.6696 -0.5412 -60.0583 59.9967 179.9671 59.2848 179.3398 -60.6899 -179.3986 -59.3436 60.6268 176.844 -3.2573 1.0946 -179.0068 0.6314 -179.2644 179.8461 -0.0497 -175.6851 3.4187 -0.7555 178.3483 175.6772 -4.1594 0.4262 -179.4104 0.5069 179.8749 -178.5977 0.7703 0.1559 -179.9692 179.9881 -0.1371 0.0601 179.6251 -179.299 0.266 -0.3964 -179.9609 179.7296 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.7180999999997 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1722218 0.1156943 0.0947051 -10.03486 -9.96928 -9.96866 -9.96393 -9.96228 -9.95566 -9.95379 -9.94144 -9.92390 -9.92149 -9.91257 -9.91090 -9.91038 -9.91029 -9.90864 -9.90664 -9.90601 -9.90569 -9.90447 -9.90417 -9.89835 -9.89808 -9.89501 -9.89292 -9.88912 -9.17887 -7.00438 -6.99054 -6.99039 -1.03767 -1.00023 -0.97575 -0.95682 -0.84887 -0.79904 -0.78638 -0.77979 -0.75873 -0.72250 -0.71143 -0.69858 -0.69081 -0.67887 -0.67378 -0.66707 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0.35320 0.10994 0.28171 0.12281 -0.51231 0.15958 -0.09568 -0.28276 -0.05130 -0.21428 -0.07889 -0.05858 -0.20424 -0.37297 -0.11328 0.16889 0.20530 -0.13019 -0.44168 -0.17339 -0.00589 -0.09415 0.06350 -0.19649 0.08670 1.16867 -0.11733 -0.29430 0.08647 0.11177 0.04482 0.09984 0.14003 -0.50946 -0.37634 -0.04569 0.20818 0.37491 -0.23668 -0.22000 -0.30746 0.34427 0.03022 0.36569 0.35028 0.41676 -0.45350 -0.33931 0.18793 -0.05578 0.43730 0.40895 -0.22229 -0.70917 0.46752 -1.51221 -0.13998 0.23045 -0.29878 0.41285 -0.17363 0.72918 1.14231 0.36785 0.23182 0.63709 -0.29706 -0.03731 -0.48002 0.44504 0.33400 -0.22695 -0.16632 0.16633 0.02939 -0.16727 -0.19383 -0.29820 0.08197 0.06842 0.14721 -0.03737 0.36952 -0.14605 -0.17029 0.28888 -0.06744 -0.42670 -0.13004 -0.73595 0.52733 0.04361 0.07486 -0.56872 -0.68984 -0.16027 -0.25086 2.38108 -1.19831 -1.94365 -0.32289 -1.10726 -0.38470 0.37828 -0.63993 0.27662 1.11488 -0.92957 -0.18664 -0.37743 -0.43813 0.03424 0.49421 -0.19010 -0.51389 0.22086 0.41448 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.8283 -0.5295 0.8342 1.2893 -172.6485 -161.5554 -185.7858 15.9036 -3.5464 8.2951 0.6814 11.7745 -12.4559 15.9036 -3.5464 8.2951 101.3511 -20.6010 -45.2146 -19.7555 16.6019 -54.0303 27.9895 -19.8933 -10.8959 -17.0486 -8328.3888 -5313.6683 -2781.8142 -493.5299 -80.9187 -331.8128 20.9432 138.0870 -175.8012 -2125.4011 -1861.5411 -1374.3747 -46.6310 -20.4554 -142.1197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.7180999999997 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2036178 0.0872264 0.0722929 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= 340 341 341 342 342 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 26565 NPrTT= 135119 LenC2= 21470 LenP2D= 64096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 338 338 338 338 338 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1725.12897951671 -1725.18505169060 -0.056072173885 -1725.42184895026 -0.236797259662 -1724.66787622644 0.753972723823 -1725.55104413228 -0.883167905846 -1725.60539994916 -0.054355816876 -1725.61266739591 -0.007267446752 -1725.61349754568 -0.000830149765 -1725.61355543999 -0.000057894312 -1725.61356501061 -0.000009570624 -1725.61363787031 -0.000072859695 -1725.61365520631 -0.000017336006 -1725.61365257559 0.000002630721 -1725.61365551849 -0.000002942896 -1725.61365561562 -0.000000097134 -1725.61365561771 -0.000000002092 -1725.61365561783 -0.000000000120 -1725.61365561784 -0.000000000007 -1725.61365562 18 1.719640190599e+03 -1.019232579640e+04 3.672697221133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 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. 3.25896755e-01 -2.08330079e-01 3.28192753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 8 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 -0.011043637 -0.030279132 0.031875956 0.009150769 -0.004350711 0.010967702 -0.025344921 0.026845698 -0.060620489 -0.009549066 -0.008533203 -0.006241682 0.000584358 -0.005450835 -0.001397940 0.004260663 0.003795256 -0.004783182 0.014959275 0.021537944 -0.016583612 -0.011323617 0.016496861 0.002401875 -0.003970739 0.003238302 0.003455724 0.012541366 -0.019456749 0.055721898 -0.000185375 0.007785505 0.001086241 0.008899236 -0.000766271 -0.000478569 0.000871412 -0.000505611 -0.000300466 0.000998758 -0.004855757 -0.000714112 -0.005916794 0.010552158 -0.001578529 0.002065276 0.009254982 0.000759186 0.001560109 0.008353136 -0.000215981 -0.005339651 -0.000522897 0.000621321 0.002970202 0.003566316 -0.001544647 -0.007135449 0.006317366 -0.003118564 0.010462717 -0.005900843 -0.005084849 0.011067584 0.002314190 -0.005598837 -0.000100162 0.000745157 0.000057062 -0.003698617 -0.007069346 -0.003118586 0.001109991 -0.007580868 -0.009854267 0.004327282 0.003352761 0.002688619 -0.000124399 -0.000571706 0.000427075 -0.000388657 0.003932731 0.011293585 -0.007006393 -0.008881524 -0.001834310 -0.007656528 -0.004132324 0.007735050 -0.006144311 0.001376421 -0.003926215 -0.000483133 -0.006079721 0.000562508 0.006654592 0.002948285 -0.000994029 -0.000529628 0.002931764 0.000477558 -0.000802087 0.000018462 0.000343020 -0.003508428 -0.000664835 -0.002061692 0.001117334 -0.004848898 0.000157862 0.000598705 -0.000156236 0.003270571 0.004105181 -0.000396020 -0.006103364 0.000360491 -0.000288087 0.000260383 0.001744843 0.005966588 -0.000869136 0.002035452 -0.004939677 0.001843834 0.002968591 -0.004409491 -0.000120234 0.003113243 0.000442991 -0.001277304 0.000879744 -0.003875865 -0.000020367 -0.000956163 0.000622284 0.003889048 0.002644067 0.001442663 -0.002511960 0.000959977 -0.006582982 -0.000294399 0.002335172 0.002300080 0.000777385 0.001737884 -0.000756188 -0.003539395 0.000154892 0.000686222 0.001688343 -0.002756657 -0.003654059 -0.000776962 -0.003274753 -0.001314286 0.003201872 0.060620489 0.009659618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1725.64294061076 -1725.64296295183 -0.000022341068 -1725.64296060849 0.000002343333 -1725.64320755965 -0.000246951156 -1725.64321544170 -0.000007882056 -1725.64320693485 0.000008506859 -1725.64321917652 -0.000012241671 -1725.64321943466 -0.000000258147 -1725.64321943513 -0.000000000462 -1725.64321943546 -0.000000000338 -1725.64321943548 -0.000000000016 -1725.64321944 11 1.718089514723e+03 -9.929061760847e+03 3.541984593212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701204 -18.812867 -18.805843 -18.787041 -18.766953 -10.037369 -9.976818 -9.976243 -9.972130 -9.965461 -9.961683 -9.955363 -9.953482 -9.931032 -9.927171 -9.920251 -9.916196 -9.916128 -9.915811 -9.914047 -9.913253 -9.912937 -9.912603 -9.910652 -9.908827 -9.906301 -9.904051 -9.903087 -9.899979 -9.893040 -9.179946 -7.005798 -6.991979 -6.991773 -1.012609 -0.986629 -0.963038 -0.936759 -0.836867 -0.795105 -0.778938 -0.774153 -0.750531 -0.719357 -0.706420 -0.696476 -0.683182 -0.676419 -0.670288 -0.666999 -0.650900 -0.603105 -0.582720 -0.576562 -0.560849 -0.558660 -0.549745 -0.538293 -0.535149 -0.524915 -0.503953 -0.493976 -0.481181 -0.479929 -0.463612 -0.450443 -0.444836 -0.437373 -0.428479 -0.423703 -0.420220 -0.418131 -0.413182 -0.402781 -0.399693 -0.399018 -0.392157 -0.382551 -0.378582 -0.375498 -0.373153 -0.358581 -0.356051 -0.354609 -0.352969 -0.348240 -0.347054 -0.340274 -0.336526 -0.328512 -0.328317 -0.321494 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1.470073 1.323575 1.410253 1.355937 1.120156 1.524311 1.381157 1.451921 1.033531 1.459312 1.443978 1.601342 1.710283 1.520371 1.515506 1.297512 1.374411 1.197605 1.563805 1.361671 1.275451 1.389522 1.421248 1.453716 1.310058 1.332094 1.408204 1.370793 1.296256 1.665628 1.450325 1.533863 1.459111 1.400556 1.382638 1.617572 1.750571 1.707407 1.653180 2.019747 1.676108 2.210844 2.203687 2.111872 1.407960 1.787069 1.237528 1.535081 1.393350 1.694750 1.721187 1.980859 1.817405 1.516495 1.414228 1.427523 1.622573 1.679284 2.479146 2.148639 1.550313 1.984501 1.910343 1.627473 1.448053 1.268098 1.530762 1.542744 1.217136 1.556583 1.506841 1.359113 1.302949 1.437268 1.195993 1.394254 1.256566 1.361657 1.311888 1.318749 1.337654 1.577824 1.284573 1.415471 1.333337 1.203865 1.391792 1.428811 1.511393 1.257676 1.746172 1.123329 1.749004 1.614461 1.798827 1.357661 1.193274 1.761402 1.433064 1.388878 1.378054 1.235618 1.544160 1.440560 1.469759 1.680794 1.294383 1.401868 1.387429 1.371813 1.560243 1.454937 1.581511 1.622730 1.361818 1.361868 1.591579 1.569003 1.391137 1.561133 1.573237 1.773642 1.716454 1.548249 1.725687 1.819695 1.597723 1.701486 1.740979 1.904069 1.957764 1.829879 1.816225 1.537457 1.683033 2.084440 1.635423 1.993837 1.829172 1.928072 1.856885 1.891824 1.780236 1.821186 1.958456 2.176759 1.981996 1.831227 1.841487 1.880350 1.768900 2.244535 2.136762 2.073076 2.211572 1.838256 1.690458 2.172003 1.980927 1.992991 2.049857 2.020594 1.999978 2.143404 2.283214 1.924877 2.058779 2.073979 1.925275 2.069293 1.982307 2.019181 2.440329 2.180600 2.116157 2.621231 2.879145 3.056317 2.540198 2.653053 2.300018 3.004631 2.063727 2.260989 2.216768 2.044623 2.174121 2.162907 2.302478 2.250794 2.729557 2.630837 2.265777 2.839584 2.840062 2.532968 2.378964 2.769059 2.529714 2.649255 2.625644 2.627117 2.821100 2.679725 2.963526 2.829958 2.755890 2.812385 2.785466 2.922227 2.853352 2.920630 2.936291 2.952600 2.846063 2.966170 2.934003 2.940142 2.900636 2.840371 2.942475 2.933595 2.964485 3.118881 3.001676 3.041905 2.885539 2.931500 2.564780 2.639313 2.727625 2.920834 2.686624 2.770540 2.726133 2.889546 2.998861 2.740305 2.797001 2.696811 2.808783 2.661583 2.807410 2.744011 3.095489 2.724678 2.755252 2.731013 2.951595 2.989167 3.231479 2.861111 2.948263 2.994102 2.945724 2.992511 5.067547 5.309335 5.394556 5.489724 16.568350 16.524520 16.510801 34.805729 57.407221 57.412930 57.408017 57.405126 57.404462 57.405927 57.406938 57.409344 57.404959 57.405354 57.405186 57.407503 57.393896 57.386686 57.382897 57.394221 57.398738 57.392133 57.395306 57.391267 57.400302 57.399227 57.382182 57.382907 57.384912 105.847326 105.840626 105.841256 105.839801 561.811540 1.718089514723D+03 PT21128.400S 2017-09-20T01:26:41.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97404 1.01080 1.08595 0.92314 1.80113 1.79107 1.79668 0.22728 0.22770 0.22763 0.90453 0.78077 0.84842 0.91626 0.68905 0.81391 1.13235 0.85932 0.94670 0.89213 0.99459 1.25574 1.19243 0.14122 0.47372 0.39373 1.13244 0.85920 0.97470 0.83219 1.29446 1.03755 1.08169 0.42062 0.32399 0.22180 1.13230 0.85935 0.94383 0.90010 1.19104 0.99379 1.26397 0.37939 0.15241 0.43358 1.13223 0.85941 0.93898 0.90168 1.18143 1.09475 1.19371 0.33267 0.28254 0.37713 1.17414 0.81393 0.72555 0.52464 0.92022 0.91062 0.83335 0.06389 0.07206 -0.08673 1.17425 0.81413 0.73012 0.72407 0.94840 0.83729 0.85404 0.21940 0.09076 0.10011 1.17422 0.81426 0.73450 0.62122 0.91784 0.90152 0.86967 0.19686 0.15749 0.14868 1.17427 0.81386 0.74605 0.42674 0.88387 0.90238 0.84550 -0.14538 -0.23531 0.10646 1.17456 0.81376 0.80692 0.22391 0.83145 0.76909 0.87716 0.05786 0.14994 0.09731 1.17436 0.81397 0.75233 0.54705 0.88246 0.94702 0.79799 0.09097 0.19457 0.19369 1.17435 0.81374 0.75225 0.57034 0.90661 0.92006 0.79874 0.20498 0.03617 0.20358 1.17431 0.81406 0.74827 0.54768 0.91247 0.90487 0.82753 0.19625 0.03781 0.22789 1.17425 0.81400 0.74464 0.53549 0.88403 0.95057 0.83120 0.05172 0.18084 0.21231 1.17442 0.81394 0.77770 0.29396 0.86260 0.87803 0.81271 0.03108 -0.11777 0.14730 1.17433 0.81408 0.74187 0.67810 0.79382 0.93221 0.89355 0.09340 0.13319 0.16528 1.17437 0.81394 0.75983 0.37229 0.90079 0.90314 0.79983 -0.12264 -0.20051 0.14047 1.17425 0.81389 0.74456 0.55528 0.92769 0.90485 0.83263 0.21857 0.07783 0.24440 1.17431 0.81408 0.74643 0.55218 0.89448 0.93724 0.81297 0.08728 0.19030 0.22786 1.17441 0.81418 0.75042 0.60451 0.93876 0.69236 0.96030 0.12046 0.03289 0.15759 1.17442 0.81392 0.77625 0.29468 0.92577 0.78611 0.84063 -0.12528 0.00620 0.16758 1.17439 0.81412 0.75701 0.50578 0.91472 0.91966 0.78461 0.16034 -0.06580 0.22427 1.17431 0.81407 0.74934 0.55370 0.88985 0.94525 0.80942 0.13836 0.12630 0.21704 1.17420 0.81431 0.72634 0.68381 0.88898 0.92077 0.92072 0.16173 0.19782 0.20870 1.17442 0.81398 0.77711 0.29784 0.79463 0.90463 0.85114 0.00187 0.02203 -0.00519 1.17429 0.81407 0.74937 0.51904 0.88117 0.89138 0.88112 0.20051 0.21994 0.06184 1.17433 0.81407 0.75039 0.54948 0.85317 0.86403 0.92370 0.13263 0.16479 0.18770 1.17439 0.81407 0.75766 0.51744 0.84387 0.85871 0.91426 0.07895 0.08453 0.15700 1.17439 0.81411 0.75621 0.51275 0.85537 0.87122 0.89451 0.16361 0.18296 -0.00751 1.17436 0.81414 0.75329 0.51861 0.86872 0.85845 0.90127 0.17739 0.09933 0.09024 0.50509 0.18627 0.50780 0.22123 0.51312 0.23271 0.51762 0.23610 0.51471 0.23410 0.51474 0.23063 0.51917 0.21497 0.50177 0.24060 0.51209 0.25244 0.51216 0.20016 0.51959 0.24050 0.51698 0.27425 0.51656 0.27207 0.51841 0.24970 0.51410 0.22003 0.50985 0.25575 0.50964 0.25483 0.51198 0.28067 0.51495 0.20430 0.51421 0.22068 0.51586 0.24193 0.51915 0.24657 0.51862 0.24358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O 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 0.013777 -0.281929 -0.178633 -0.249764 -0.294516 0.048333 -0.492582 -0.536264 0.481581 0.198045 -0.394416 -0.380822 -0.391120 -0.379044 0.326028 -0.419818 0.458501 -0.493951 -0.437127 -0.245873 0.339726 -0.189092 -0.417642 -0.697378 0.367522 -0.392728 -0.414285 -0.200878 -0.217613 -0.255811 0.308636 0.270970 0.254169 0.246274 0.251186 0.254629 0.265869 0.257632 0.235466 0.287688 0.239906 0.208771 0.211365 0.231896 0.265870 0.234407 0.235529 0.207350 0.280751 0.265108 0.242212 0.234283 0.237806 0.00000 -10.03737 -9.97682 -9.97624 -9.97213 -9.96546 -9.96168 -9.95536 -9.95348 -9.93103 -9.92717 -9.92025 -9.91620 -9.91613 -9.91581 -9.91405 -9.91325 -9.91294 -9.91260 -9.91065 -9.90883 -9.90630 -9.90405 -9.90309 -9.89998 -9.89304 -9.17995 -7.00580 -6.99198 -6.99177 -1.01261 -0.98663 -0.96304 -0.93676 -0.83687 -0.79510 -0.77894 -0.77415 -0.75053 -0.71936 -0.70642 -0.69648 -0.68318 -0.67642 -0.67029 -0.66700 -0.65090 -0.60311 -0.58272 -0.57656 -0.56085 -0.55866 -0.54974 -0.53829 -0.53515 -0.52492 -0.50395 -0.49398 -0.48118 -0.47993 -0.46361 -0.45044 -0.44484 -0.43737 -0.42848 -0.42370 -0.42022 -0.41813 -0.41318 -0.40278 -0.39969 -0.39902 -0.39216 -0.38255 -0.37858 -0.37550 -0.37315 -0.35858 -0.35605 -0.35461 -0.35297 -0.34824 -0.34705 -0.34027 -0.33653 -0.32851 -0.32832 -0.32149 -0.31923 -0.31733 -0.31456 -0.31125 -0.29967 -0.29224 -0.29022 -0.27606 -0.27150 -0.26584 -0.25798 -0.24990 -0.23861 -0.23632 -0.23162 -0.23017 -0.22275 -0.19861 -0.18949 -0.06593 -0.05611 -0.05021 -0.04284 -0.03484 -0.03131 -0.02829 -0.01906 0.04670 0.05264 0.05647 0.06801 0.08009 0.08421 0.08475 0.08704 0.09029 0.09206 0.09795 0.10197 0.10671 0.11075 0.11730 0.12136 0.12681 0.13043 0.13239 0.14178 0.14446 0.14638 0.15219 0.15298 0.15581 0.16271 0.16296 0.16583 0.16667 0.16951 0.17363 0.18416 0.18456 0.19175 0.19573 0.19837 0.20573 0.21058 0.21419 0.21955 0.22739 0.23098 0.23151 0.23948 0.25390 0.25540 0.26258 0.26442 0.26690 0.26957 0.27107 0.27560 0.28142 0.28349 0.28591 0.29278 0.29453 0.29902 0.30408 0.30535 0.30854 0.30988 0.31608 0.32261 0.32777 0.33259 0.33785 0.34131 0.34660 0.34857 0.35039 0.35563 0.36007 0.36406 0.36510 0.36644 0.37001 0.37479 0.37781 0.38343 0.38462 0.38844 0.39292 0.39377 0.39957 0.40130 0.40412 0.40962 0.41332 0.41624 0.42018 0.42188 0.42947 0.43198 0.43338 0.43917 0.44381 0.45074 0.45504 0.46307 0.46538 0.47410 0.48371 0.49213 0.49821 0.50117 0.51326 0.51606 0.51828 0.52602 0.52676 0.54556 0.55038 0.56585 0.57615 0.59072 0.60099 0.61060 0.61300 0.61439 0.62521 0.62868 0.63016 0.63711 0.64187 0.65185 0.66679 0.66868 0.67455 0.69339 0.69901 0.70788 0.70975 0.73688 0.74153 0.75386 0.76667 0.77929 0.79151 0.80202 0.82233 0.82590 0.83295 0.85479 0.86702 0.87007 0.89203 0.89765 0.90894 0.91149 0.91402 0.92052 0.92851 0.93041 0.93813 0.94402 0.95305 0.96308 0.96983 0.98863 0.99547 0.99820 1.00755 1.02170 1.04326 1.05683 1.05799 1.06683 1.06892 1.07157 1.08165 1.08608 1.10159 1.11118 1.11797 1.12372 1.14145 1.15343 1.15942 1.18169 1.19667 1.20376 1.21991 1.23542 1.24757 1.26193 1.27569 1.28466 1.30328 1.32166 1.33192 1.35204 1.39848 1.42151 1.47623 1.50214 1.51224 1.73391 1.76434 1.80313 1.80867 5.90883 5.91827 5.93761 8.72682 22.27537 22.29025 22.30847 22.45242 22.49997 22.50489 22.51692 22.52605 22.53888 22.55699 22.56682 22.58791 22.60261 22.60504 22.62735 22.63079 22.64457 22.65056 22.66533 22.68100 22.69855 22.73823 22.76707 22.77163 22.80413 41.51748 41.56098 41.57062 41.57484 217.61222 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22403 0.97431 1.01130 1.08712 0.93003 1.80003 1.79651 1.79079 0.22766 0.22787 0.22834 0.88711 0.84277 0.77012 0.91034 0.84942 0.73239 1.13241 0.85926 0.94759 0.91569 1.02061 1.19266 1.19638 0.22884 0.39144 0.40551 1.13253 0.85912 0.97620 0.85920 1.24161 1.07192 1.06296 0.42197 0.33595 0.25787 1.13234 0.85934 0.94508 0.90856 1.12126 1.01091 1.29540 0.34058 0.18956 0.46268 1.13227 0.85941 0.93901 0.91034 1.12614 1.03071 1.29242 0.32269 0.23229 0.46689 1.17423 0.81392 0.72610 0.57959 0.89954 0.90503 0.82607 0.04629 0.06509 -0.04432 1.17440 0.81409 0.73316 0.74324 0.92741 0.87442 0.77199 0.22640 0.11106 0.07060 1.17424 0.81425 0.73603 0.63220 0.94935 0.85868 0.87077 0.20053 0.11354 0.16712 1.17431 0.81393 0.74589 0.43888 0.88194 0.90789 0.82094 -0.19072 -0.27538 0.17434 1.17465 0.81381 0.80544 0.23873 0.81586 0.76007 0.85976 0.07801 0.11584 0.08627 1.17439 0.81399 0.75135 0.56266 0.90863 0.93806 0.76492 0.04887 0.20642 0.24170 1.17439 0.81385 0.75142 0.58866 0.93363 0.91922 0.75538 0.17165 0.04121 0.22575 1.17433 0.81410 0.74741 0.55206 0.93646 0.89980 0.79528 0.16023 0.05411 0.24306 1.17430 0.81410 0.74489 0.53745 0.89642 0.93810 0.80680 0.01487 0.16738 0.27822 1.17447 0.81402 0.77688 0.31433 0.81547 0.91104 0.80088 -0.00341 -0.12682 0.18712 1.17439 0.81405 0.74120 0.72128 0.76471 0.96945 0.86377 0.07008 0.22872 0.14422 1.17439 0.81400 0.75864 0.37185 0.89088 0.90395 0.79329 -0.14393 -0.27793 0.15513 1.17430 0.81395 0.74557 0.57861 0.92110 0.91501 0.80440 0.21870 0.11621 0.21947 1.17438 0.81407 0.74992 0.56583 0.89227 0.93141 0.79264 0.10678 0.21079 0.23390 1.17442 0.81422 0.74768 0.60837 0.93574 0.68363 0.96085 0.10400 0.04140 0.17276 1.17446 0.81396 0.77419 0.31849 0.94784 0.74535 0.83638 -0.07089 -0.02492 0.14829 1.17442 0.81414 0.75665 0.51904 0.91460 0.91077 0.77895 0.12730 -0.01369 0.20512 1.17436 0.81409 0.75099 0.56350 0.90307 0.92035 0.80084 0.15969 0.07745 0.22975 1.17422 0.81433 0.72521 0.69070 0.86690 0.91882 0.93331 0.13243 0.19793 0.23208 1.17447 0.81401 0.77552 0.32132 0.76863 0.89637 0.86063 0.01989 -0.06499 0.09046 1.17434 0.81409 0.75098 0.52251 0.88186 0.92385 0.82422 0.09323 0.19323 0.17858 1.17436 0.81410 0.75109 0.55175 0.90055 0.88663 0.83784 0.14748 0.09812 0.22239 1.17442 0.81412 0.75671 0.53086 0.88433 0.89209 0.82449 0.12340 0.00453 0.20389 1.17443 0.81417 0.75757 0.51637 0.87135 0.91333 0.81569 0.02090 0.15858 0.15017 1.17440 0.81419 0.75333 0.53332 0.89306 0.89305 0.82187 0.16109 0.06684 0.15154 0.50786 0.17219 0.50810 0.22069 0.50791 0.22016 0.51667 0.24806 0.51472 0.23923 0.51207 0.23977 0.51642 0.23949 0.50511 0.23799 0.51513 0.25447 0.51000 0.19406 0.51544 0.24678 0.51478 0.27837 0.51456 0.27531 0.51536 0.25277 0.51108 0.22690 0.50844 0.25982 0.50841 0.25901 0.50772 0.28573 0.51266 0.22863 0.51150 0.23095 0.51300 0.23926 0.51564 0.25505 0.51548 0.25410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O 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 -0.033963 -0.290396 -0.219342 -0.265701 -0.312157 0.008461 -0.446786 -0.516712 0.507981 0.251556 -0.410994 -0.375169 -0.376851 -0.372544 0.336019 -0.491858 0.559724 -0.507316 -0.471983 -0.243053 0.336853 -0.187292 -0.394091 -0.685918 0.343682 -0.356901 -0.384326 -0.208844 -0.192562 -0.262699 0.319949 0.271215 0.271932 0.235267 0.246048 0.248159 0.244087 0.256900 0.230400 0.295940 0.237782 0.206849 0.210134 0.231871 0.262028 0.231736 0.232587 0.206554 0.258713 0.257551 0.247747 0.229316 0.230417 0.00000 1.52177499e-01 1.54950622e-01 -7.52221533e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3868 0.3938 -0.0191 0.5524 -170.4766 -152.6784 -192.5112 18.7628 0.3101 2.1373 1.4122 19.2104 -20.6225 18.7628 0.3101 2.1373 35.4899 -3.1195 -49.2727 -36.6448 5.2227 -15.3505 3.7961 -0.9178 -44.2365 -7.8976 -12810.0503 -4783.2378 -1850.1134 -145.0170 -116.2540 -525.5594 87.1763 -325.5192 19.1320 -2673.4744 -2599.1263 -1188.9739 106.1563 -166.1495 -188.0868 0 -1725.6432194 6.546E-9 4.265E-5 1.0499017,14.2824296,-15.3323312,13.9497028,0.2305438,1.5890309 C01 [X(C25H23Cl1O4)] 0.1521775 0.1549506 -0.0075222 @ 0.000015262 0.000026465 -0.000003194 0.000059573 0.000134051 0.000092027 -0.000010707 0.000088078 0.000116879 -0.000006294 0.000040406 0.000021418 0.000053618 -0.000039708 -0.000037553 0.000061043 0.000096363 -0.000013056 0.000062880 -0.000078715 0.000066626 -0.000117167 -0.000058280 -0.000014736 0.000009834 -0.000041421 0.000032111 -0.000203984 -0.000219102 -0.000165645 -0.000011595 0.000028094 -0.000038708 0.000012451 -0.000004738 0.000013934 0.000008375 0.000015865 -0.000000795 -0.000006062 0.000005077 -0.000000194 0.000001124 -0.000011154 -0.000019361 0.000043321 -0.000012732 -0.000118796 0.000002579 0.000001991 0.000036380 0.000015197 -0.000043916 -0.000007504 -0.000004250 0.000019477 0.000002593 -0.000005231 -0.000025592 -0.000021671 0.000003884 0.000079802 0.000006908 0.000009920 0.000021699 -0.000003702 -0.000000422 -0.000025430 0.000000868 0.000004830 -0.000015852 -0.000003689 -0.000072759 -0.000021085 0.000004977 -0.000039182 -0.000002644 0.000014640 0.000058534 0.000043204 -0.000015013 0.000033352 0.000062875 0.000014950 -0.000039767 -0.000011670 0.000012404 0.000006318 -0.000041917 -0.000025941 -0.000023211 -0.000001007 0.000005041 0.000002004 0.000023720 -0.000006072 0.000036675 -0.000006503 -0.000003155 0.000013303 0.000003813 0.000017269 0.000000689 -0.000002365 0.000004048 -0.000006703 -0.000009852 -0.000002663 0.000002674 -0.000011631 -0.000004616 0.000025640 0.000016377 0.000012152 0.000011273 -0.000010237 0.000021017 -0.000005586 0.000021959 0.000012423 0.000005584 0.000010101 -0.000001678 -0.000006472 -0.000013636 -0.000007572 0.000000493 -0.000007043 0.000005526 -0.000001900 0.000012690 0.000010364 -0.000004930 0.000004035 0.000009206 0.000004667 -0.000004665 0.000003290 0.000009351 0.000000256 -0.000006727 -0.000004791 -0.000012867 -0.000006389 0.000019177 0.000004643 0.000002339 -0.000008164 -0.000009305 0.000002109 -0.000013987 -0.000007756 -0.000008355 0.000007061 -0.000005178 -0.000005674 -0.000007523 -0.000005041 0.000000963 399.7180999999997 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180985 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H23ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.7180999999997 0 1 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11208.inp" -scrdir="/scratch/" chk=000180985-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 000180985 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 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 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| 0.000276 0.000068 0.083970 0.023747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.879402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2943.3443643810 354 824 354 111 111 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 53 53 53 1.00e+00 60 F C25H23ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.7180999999997 AuxInfo=1/0/N:24,20,30,28,29,22,19,26,27,23,11,12,13,14,18,8,16,17,9,15,25,21,7,10,6,1,3,4,2,5/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:53ClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6s7;s6;s2s3s6;s9;s9;s11;s12;s4s13s14;s2;s16;s17;s17;s4;s5s18;s19;s21s22;s20;s5;s25;s25;s26;s27;s28s29;s7;s8;s8;s11;s12;s13;s14;s16;s16;s18;s19;s20;s20;s22;s23;s24;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2036178 0.0872264 0.0722929 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= 26565 NPrTT= 135119 LenC2= 21470 LenP2D= 64096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 336 337 338 338 338 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1725.17979449416 -1725.17837869748 0.001415796679 -1725.41581459154 -0.237435894055 -1724.75073398484 0.665080606695 -1725.59125962397 -0.840525639127 -1725.63061211533 -0.039352491356 -1725.64235888461 -0.011746769283 -1725.64297302705 -0.000614142438 -1725.64302531398 -0.000052286934 -1725.64303648237 -0.000011168391 -1725.64318538662 -0.000148904249 -1725.64319885876 -0.000013472141 -1725.64319384905 0.000005009718 -1725.64319929787 -0.000005448826 -1725.64319953201 -0.000000234142 -1725.64319953366 -0.000000001646 -1725.64319953366 0.000000000000 -1725.64319953372 -0.000000000062 -1725.64319953 18 1.718089549306e+03 -9.929061868234e+03 3.541984755014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 939524096 MDV= 939266971 LenX= 939266971 LenY= 939141214 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523208 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= 690000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 6.33D+02 9.81D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.83D+02 2.79D+00. 159 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 7.99D-01 9.41D-02. 159 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 3.77D-04 1.23D-03. 118 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 6.91D-08 2.82D-05. 14 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 9.93D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 3.59D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 771 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.960 47.697 305.894 1.413 -4.585 193.343 626.136 80.627 592.062 -6.277 -26.844 360.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12188.300S 2017-09-20T02:17:47.000+02:00 -100.70122 -18.81286 -18.80584 -18.78703 -18.76695 -10.03737 -9.97682 -9.97624 -9.97213 -9.96546 -9.96168 -9.95536 -9.95347 -9.93103 -9.92717 -9.92026 -9.91620 -9.91613 -9.91581 -9.91405 -9.91325 -9.91294 -9.91261 -9.91065 -9.90883 -9.90629 -9.90405 -9.90307 -9.89997 -9.89304 -9.17996 -7.00581 -6.99199 -6.99178 -1.01261 -0.98663 -0.96303 -0.93676 -0.83686 -0.79511 -0.77893 -0.77415 -0.75053 -0.71936 -0.70642 -0.69647 -0.68318 -0.67641 -0.67029 -0.66700 -0.65090 -0.60310 -0.58272 -0.57656 -0.56085 -0.55866 -0.54974 -0.53829 -0.53515 -0.52491 -0.50395 -0.49397 -0.48118 -0.47993 -0.46361 -0.45044 -0.44483 -0.43737 -0.42848 -0.42370 -0.42022 -0.41813 -0.41318 -0.40278 -0.39969 -0.39902 -0.39215 -0.38255 -0.37858 -0.37549 -0.37315 -0.35858 -0.35605 -0.35461 -0.35297 -0.34824 -0.34705 -0.34027 -0.33653 -0.32851 -0.32832 -0.32149 -0.31923 -0.31733 -0.31456 -0.31125 -0.29967 -0.29224 -0.29022 -0.27605 -0.27150 -0.26584 -0.25798 -0.24990 -0.23861 -0.23632 -0.23162 -0.23016 -0.22274 -0.19861 -0.18948 -0.06592 -0.05611 -0.05021 -0.04284 -0.03484 -0.03131 -0.02828 -0.01906 0.04671 0.05264 0.05647 0.06800 0.08009 0.08421 0.08476 0.08705 0.09030 0.09206 0.09795 0.10197 0.10671 0.11075 0.11730 0.12137 0.12681 0.13044 0.13240 0.14179 0.14446 0.14638 0.15219 0.15299 0.15581 0.16272 0.16295 0.16584 0.16668 0.16952 0.17364 0.18416 0.18457 0.19176 0.19573 0.19837 0.20575 0.21060 0.21419 0.21956 0.22741 0.23097 0.23153 0.23948 0.25392 0.25539 0.26257 0.26442 0.26691 0.26958 0.27109 0.27561 0.28142 0.28351 0.28592 0.29274 0.29450 0.29902 0.30409 0.30534 0.30854 0.30989 0.31607 0.32261 0.32776 0.33260 0.33783 0.34130 0.34660 0.34859 0.35039 0.35563 0.36007 0.36404 0.36508 0.36645 0.36999 0.37475 0.37779 0.38342 0.38461 0.38843 0.39292 0.39378 0.39961 0.40128 0.40410 0.40961 0.41331 0.41626 0.42019 0.42187 0.42948 0.43197 0.43339 0.43919 0.44381 0.45077 0.45504 0.46308 0.46538 0.47411 0.48371 0.49214 0.49823 0.50116 0.51326 0.51607 0.51826 0.52603 0.52677 0.54556 0.55037 0.56586 0.57614 0.59073 0.60101 0.61061 0.61300 0.61440 0.62522 0.62869 0.63018 0.63711 0.64189 0.65186 0.66682 0.66870 0.67460 0.69339 0.69902 0.70789 0.70974 0.73688 0.74152 0.75386 0.76667 0.77932 0.79153 0.80203 0.82235 0.82590 0.83295 0.85479 0.86700 0.87008 0.89204 0.89767 0.90895 0.91149 0.91402 0.92054 0.92852 0.93041 0.93813 0.94403 0.95306 0.96308 0.96984 0.98864 0.99548 0.99820 1.00756 1.02169 1.04330 1.05686 1.05802 1.06685 1.06891 1.07158 1.08165 1.08609 1.10158 1.11115 1.11795 1.12372 1.14145 1.15342 1.15943 1.18169 1.19668 1.20377 1.21991 1.23542 1.24756 1.26190 1.27570 1.28466 1.30330 1.32166 1.33193 1.35204 1.39848 1.42149 1.47622 1.50212 1.51224 1.73393 1.76432 1.80313 1.80868 5.90878 5.91822 5.93756 8.72680 22.27537 22.29026 22.30847 22.45242 22.49997 22.50490 22.51693 22.52605 22.53888 22.55699 22.56683 22.58792 22.60261 22.60504 22.62735 22.63079 22.64458 22.65056 22.66533 22.68100 22.69855 22.73824 22.76707 22.77163 22.80414 41.51748 41.56098 41.57062 41.57485 217.61221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O 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 -0.033890 -0.290438 -0.219310 -0.265726 -0.312205 0.008462 -0.446861 -0.516734 0.507630 0.251624 -0.410868 -0.374961 -0.376838 -0.372565 0.336145 -0.491874 0.559753 -0.507212 -0.471976 -0.243095 0.336876 -0.187305 -0.394155 -0.685917 0.343745 -0.356902 -0.384303 -0.208839 -0.192571 -0.262743 0.319923 0.271179 0.271979 0.235220 0.246067 0.248148 0.244067 0.256899 0.230390 0.295833 0.237782 0.206858 0.210149 0.231893 0.262057 0.231732 0.232589 0.206549 0.258710 0.257535 0.247728 0.229325 0.230440 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 29 30 Cl O O O O 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 -0.033890 -0.290438 -0.219310 -0.265726 -0.312205 0.008462 -0.126938 0.026424 0.507630 0.251624 -0.175648 -0.128894 -0.128690 -0.128498 0.336145 -0.004585 0.559753 -0.211379 -0.234194 0.173911 0.336876 0.044588 -0.132098 -0.015047 0.343745 -0.098192 -0.126768 0.038889 0.036754 -0.032303 0.00000 -1.76164449e-01 -1.26602871e-01 -1.08448394e-02 3.72959989e+02 4.76968233e+01 3.05894046e+02 1.41324010e+00 -4.58481262e+00 1.93342600e+02 -2.3891 -0.0013 -0.0011 -0.0006 4.8227 6.1715 14.2819 16.6062 29.3402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0979 16.5684 29.2958 31.3219 35.9935 42.1994 47.8761 57.8648 68.6598 77.7193 86.4029 107.0847 118.9259 140.6666 159.7390 171.9602 196.4448 206.9561 218.4455 223.1576 246.8574 251.1835 264.3224 296.4656 308.8142 334.4616 359.7209 367.0756 391.1980 404.2919 410.9001 416.7300 429.6730 459.6358 480.5970 485.7630 501.3389 520.9575 542.8428 563.1264 587.7942 600.7272 611.9863 619.4854 632.2663 641.6259 688.5925 691.9137 701.1908 712.2067 719.8715 733.6456 764.6989 771.3134 798.4283 806.0531 813.5198 815.2332 833.0467 836.1635 838.9689 849.0614 890.3047 902.7183 904.1171 912.2853 919.1746 942.4473 945.9493 949.1804 962.5425 971.2996 977.6362 978.2845 986.7064 987.5811 991.4957 1002.6521 1007.7895 1018.2902 1027.6875 1037.9698 1077.0476 1084.9799 1087.9515 1106.2203 1114.6871 1121.2154 1134.1618 1135.8550 1140.9470 1167.0887 1172.4366 1173.7517 1181.1932 1198.1618 1216.9489 1227.2197 1231.9156 1252.2039 1263.0123 1284.9170 1300.9479 1303.6948 1309.4587 1332.2995 1350.3145 1360.8997 1375.1237 1381.2326 1390.8512 1400.2443 1418.9321 1431.1936 1435.4826 1442.4176 1461.6351 1464.6321 1469.2971 1477.1696 1480.0580 1488.0198 1508.4279 1582.1826 1593.0932 1594.6383 1609.0896 1612.1894 1624.6169 1631.0713 2954.2445 2996.7851 3012.5586 3027.7701 3093.9605 3105.7692 3108.1160 3113.3489 3130.3809 3130.7544 3132.3924 3139.6364 3140.3153 3150.7628 3153.1129 3154.6402 3163.6177 3164.4532 3167.8781 3173.7637 3174.5435 3187.3318 3222.9423 5.8412 5.3694 5.6511 4.9308 6.8661 4.9005 5.0585 5.4428 4.8420 5.9133 5.3361 6.8418 1.8308 4.7604 6.2689 5.8599 4.7580 4.6379 4.4864 5.5794 1.2512 5.1612 5.2305 4.4253 4.9957 4.0438 4.8374 4.7179 3.6985 3.4433 2.9602 2.9719 3.2692 3.7956 3.4440 5.2114 4.6604 4.6597 2.9972 7.6766 5.6282 5.0922 6.2821 4.6667 6.6831 5.5679 3.4173 2.3684 3.3675 4.0266 3.1658 4.1034 1.5805 4.3726 1.8913 1.6543 2.3845 2.5339 1.1914 1.5051 2.0657 2.9017 1.7593 1.4077 3.3107 1.9238 1.6701 1.9781 1.6974 1.9397 1.3946 1.3599 1.4482 2.6989 6.0864 5.8872 1.2997 2.0920 2.4636 2.0859 2.3205 2.8192 1.5025 1.3352 1.5416 1.2909 1.9539 1.5072 2.6640 1.4462 1.9416 1.1671 1.1179 1.1750 1.3048 2.3988 1.7532 2.7710 1.2464 3.1791 1.1409 1.9967 1.3069 1.2966 1.3047 3.3689 1.3600 2.2487 2.0385 7.9905 8.2005 1.2883 3.7977 1.2046 2.6785 2.3734 1.0398 1.1369 2.2430 1.0768 2.5211 1.1306 2.3801 7.3908 6.2915 6.5773 6.5095 6.5999 6.6354 10.2729 1.0554 1.0362 1.1075 1.0598 1.0988 1.1013 1.1054 1.0558 1.0851 1.0877 1.0887 1.0889 1.0890 1.0925 1.0929 1.0927 1.0965 1.0949 1.0958 1.0999 1.0978 1.0918 1.1159 0.0007 0.0009 0.0029 0.0029 0.0052 0.0051 0.0068 0.0107 0.0134 0.0210 0.0235 0.0462 0.0153 0.0555 0.0942 0.1021 0.1082 0.1170 0.1261 0.1637 0.0449 0.1919 0.2153 0.2292 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1.1082 1.7775 2.0398 2.5550 0.7251 0.4997 5.9547 1.0559 4.2136 2.3244 4.2019 0.1756 1.1405 1.7682 1.6931 2.5267 5.7658 0.5914 0.1661 3.1273 14.5325 18.0638 6.9137 1.0739 8.9580 30.4643 0.3343 0.3900 27.5066 0.3560 6.4296 0.6082 13.3280 13.3453 36.5863 14.9287 16.3571 0.9092 9.1023 111.9767 2.2993 34.9103 29.1939 11.0214 10.7926 6.2573 0.5586 1.2688 66.0918 20.5098 8.7878 37.4393 31.3274 5.1376 3.5522 6.1888 41.4565 9.6879 0.5400 6.7784 68.0361 1.0905 1.0133 0.1047 9.7494 5.6562 8.0211 239.5394 39.2770 13.3061 4.7970 3.5831 8.0743 12.3506 14.8055 113.7410 6.8298 1.1559 35.7659 19.2352 12.5435 108.2175 157.2782 62.9446 231.3001 16.3649 182.0271 0.0243 47.0025 2.4152 3.4978 0.9412 18.5861 26.2155 1.9669 10.9299 7.4557 5.3000 36.0259 3.5914 16.6593 43.6047 14.6700 11.5672 37.9406 132.6729 27.4575 21.4301 35.6435 97.4843 10.7963 58.9413 90.6716 21.4085 1.4754 116.6625 139.2621 34.7060 28.5374 33.8166 30.6342 27.6760 33.6985 9.2491 2.3741 1.5316 6.1407 11.2928 9.4095 7.8361 25.1539 0.3276 23.9632 14.6341 9.3538 4.3501 8.6849 8.6393 0.6911 1.8818 17 8 8 8 8 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 0.00 0.09 -0.04 0.03 0.04 -0.06 0.03 0.08 -0.02 0.09 -0.12 0.02 -0.11 -0.03 0.11 0.02 0.05 -0.03 0.00 0.09 -0.04 -0.02 0.07 -0.01 0.03 0.01 -0.02 0.03 0.06 -0.04 0.01 -0.03 0.00 0.08 0.00 -0.03 0.03 -0.07 0.02 0.10 -0.04 -0.02 0.07 -0.07 0.01 0.03 0.05 -0.06 0.01 0.00 -0.02 -0.04 0.01 0.02 0.02 -0.05 -0.01 0.14 -0.12 0.02 -0.06 -0.04 0.07 0.00 -0.10 0.03 -0.04 -0.09 0.07 0.15 -0.17 0.05 -0.11 0.01 0.06 -0.04 0.02 0.01 -0.18 0.03 0.05 -0.04 0.06 -0.04 -0.18 0.07 0.01 -0.11 0.09 -0.04 0.00 0.11 -0.06 -0.04 0.05 0.01 -0.04 0.08 0.00 -0.02 -0.02 0.01 0.09 0.03 -0.05 0.01 -0.10 0.04 0.13 -0.04 -0.03 0.03 0.11 -0.04 0.06 0.04 -0.11 -0.05 0.05 0.02 0.06 -0.06 -0.04 0.14 -0.11 0.01 0.17 -0.11 0.00 0.01 -0.14 0.04 -0.06 -0.13 0.11 0.12 -0.19 0.07 0.16 -0.19 0.06 0.19 -0.18 0.05 0.01 0.00 0.01 -0.23 0.02 0.09 0.01 0.07 -0.07 -0.23 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