Gaussian 09 GINC-KIMIK2022 CBGUSER 000153422 EM64L-G09RevD.01 1-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 388.3775999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22456.inp" -scrdir="/scratch/" chk=000153422.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 000153422 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 32 32 16 16 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 19 14 20 11 12 23 25 26 24 27 28 9 11 13 10 12 14 12 15 11 16 17 18 21 29 22 30 21 31 22 32 23 33 34 24 35 36 41 42 37 38 39 40 43 44 45 46 47 48 49 50 51 52 53 54 1.7993 1.8117 1.7994 1.8118 1.2236 1.2235 1.4598 1.4634 1.4632 1.4598 1.4635 1.4633 1.3965 1.4772 1.4 1.3964 1.4773 1.4 1.4772 1.4 1.4772 1.4001 1.3951 1.3951 1.3951 1.0866 1.3951 1.0866 1.3936 1.088 1.3934 1.088 1.5236 1.0928 1.0957 1.5237 1.0927 1.0957 1.0862 1.0862 1.0985 1.0978 1.0986 1.0978 1.0957 1.0962 1.0957 1.0972 1.0962 1.0943 1.0957 1.0961 1.0957 1.0973 1.0961 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 13 14 23 23 25 24 24 27 9 9 11 10 10 12 7 7 12 8 8 11 3 3 7 4 4 8 1 1 7 2 2 8 9 9 21 10 10 22 13 13 21 14 14 22 1 1 1 23 23 33 2 2 2 24 24 35 15 15 17 16 16 18 5 5 5 19 19 37 6 6 6 20 20 39 5 5 5 43 43 44 5 5 5 46 46 47 6 6 6 49 49 50 6 6 6 52 52 53 1 2 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 20 25 26 26 27 28 28 11 13 13 12 14 14 12 15 15 11 16 16 7 10 10 8 9 9 7 17 17 8 18 18 21 29 29 22 30 30 21 31 31 22 32 32 23 33 34 33 34 34 24 35 36 35 36 36 17 41 41 18 42 42 19 37 38 37 38 38 20 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 101.2058 101.1982 110.5464 110.5575 110.356 110.5423 110.5617 110.3538 120.4774 119.918 119.6046 120.4779 119.9215 119.6006 120.4793 119.9148 119.6059 120.481 119.9074 119.6116 123.629 117.3258 119.0451 123.6321 117.3286 119.0393 126.9831 113.037 119.9798 126.9845 113.0356 119.9799 119.9861 121.5889 118.4251 119.9845 121.585 118.4306 120.1003 121.8085 118.0912 120.1013 121.8039 118.0948 110.3449 105.7614 109.1611 112.3697 110.6256 108.4171 110.3387 105.7627 109.1622 112.3659 110.6292 108.4213 120.101 119.9227 119.9763 120.1055 119.9172 119.9773 109.8503 110.8193 109.1546 110.4395 109.0836 107.4365 109.8445 110.8161 109.1638 110.4384 109.0893 107.4321 110.5931 112.1782 110.615 108.3676 106.505 108.3796 110.2949 112.5962 111.9992 107.4726 104.639 109.4454 110.5921 112.1764 110.6135 108.367 106.5094 108.3804 110.2906 112.6012 111.9943 107.4736 104.6458 109.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 27 27 27 28 28 28 24 24 24 28 28 28 24 24 24 27 27 27 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 15 15 7 7 12 12 8 8 16 16 8 8 11 11 1 1 7 7 2 2 8 8 9 9 29 29 10 10 30 30 13 13 31 31 14 14 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 19 19 19 14 14 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 17 23 33 34 8 18 24 35 36 19 37 38 19 37 38 43 44 45 43 44 45 46 47 48 46 47 48 20 39 40 20 39 40 49 50 51 49 50 51 52 53 54 52 53 54 12 15 12 15 3 10 3 10 1 17 1 17 11 16 11 16 4 9 4 9 2 18 2 18 4 8 4 8 21 29 21 29 3 7 3 7 22 30 22 30 21 31 21 31 22 32 22 32 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 -90.0505 89.9939 -179.9986 58.2377 -58.2242 -90.0201 89.9955 179.9998 58.2434 -58.2245 -178.4825 59.2083 -58.9201 59.0168 -63.2924 178.5792 58.8876 -62.2225 176.6365 -178.4939 60.3959 -60.745 170.3682 50.3253 -73.5265 47.7562 -72.2867 163.8615 -178.4827 59.2155 -58.9112 59.0191 -63.2827 178.5906 58.8827 -62.2248 176.6354 -178.4977 60.3948 -60.745 170.3709 50.3265 -73.5211 47.7627 -72.2818 163.8707 -0.0412 179.9913 179.9486 -0.0189 -179.8511 0.0539 0.1591 -179.9359 -179.9435 0.0093 0.0463 179.9992 -0.0148 -179.9708 179.9607 0.0047 -179.9206 0.0279 0.1038 -179.9477 -179.9932 -0.0098 -0.0175 179.9659 179.9524 0.0006 -0.08 179.9683 0.0143 -179.9968 -179.9535 0.0354 179.8856 -0.0253 -0.1583 179.9308 0.0003 -179.9986 -179.956 0.0451 179.964 -0.0485 0.005 179.9925 179.9955 -0.0145 0.0099 179.9999 0.0 179.9911 -179.9893 0.0019 -0.0003 -179.9968 179.9987 0.0021 -0.0096 179.9992 -179.9976 0.0113 -0.0048 179.9917 -179.9952 0.0013 -179.9789 -57.4446 60.4153 -62.2115 60.3229 178.1828 59.1169 -178.3488 -60.4889 -179.975 -57.4493 60.408 -62.2125 60.3133 178.1706 59.1212 -178.3531 -60.4958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 26106 NPrTT= 129950 LenC2= 19890 LenP2D= 58296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.07D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00245 0.00306 0.00373 0.00396 0.00463 0.00550 0.00696 0.00801 0.00853 0.00887 0.00940 0.01048 0.01634 0.01763 0.01809 0.01826 0.01846 0.01963 0.01980 0.02046 0.02122 0.02125 0.02150 0.02156 0.02161 0.02166 0.02168 0.02294 0.02358 0.02805 0.03648 0.04121 0.04414 0.04831 0.05024 0.05191 0.05285 0.05518 0.05618 0.05695 0.06965 0.07051 0.07084 0.07101 0.07178 0.07406 0.07482 0.07493 0.07531 0.07646 0.09074 0.09105 0.10266 0.11039 0.12249 0.12637 0.12984 0.13542 0.14263 0.15723 0.15853 0.15893 0.15957 0.15967 0.15987 0.15994 0.15999 0.16001 0.16002 0.16002 0.16012 0.16031 0.16043 0.16071 0.16151 0.16284 0.18050 0.18190 0.18220 0.18876 0.19296 0.20221 0.21649 0.21810 0.22077 0.22142 0.22955 0.23435 0.23555 0.23994 0.24254 0.24812 0.24914 0.24980 0.25115 0.25355 0.25507 0.25616 0.26013 0.28410 0.29051 0.29987 0.30141 0.32589 0.33095 0.33784 0.33822 0.33863 0.33894 0.33952 0.33987 0.34001 0.34085 0.34097 0.34105 0.34122 0.34137 0.34145 0.34162 0.34166 0.34223 0.34309 0.34389 0.34672 0.34888 0.35021 0.35053 0.35161 0.35189 0.35247 0.35264 0.35559 0.35724 0.36561 0.36565 0.36826 0.37049 0.38010 0.38916 0.39159 0.40112 0.41031 0.42301 0.44017 0.44897 0.45471 0.45770 0.46006 0.46152 0.46498 0.47234 0.61337 0.71183 0.82352 0.93737 RFO step: Lambda=-9.44111946D-09. 1 2 0.00088318 0.00000020 0.00000007 0.00000000 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 A94 A95 A96 A97 A98 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 3.45960 3.59062 3.45971 3.59083 2.41028 2.41026 2.79837 2.79069 2.79180 2.79839 2.79067 2.79181 2.71464 2.80891 2.71176 2.71462 2.80895 2.71179 2.84377 2.66929 2.84379 2.66930 2.68436 2.68432 2.66154 2.06665 2.66151 2.06664 2.66118 2.06931 2.66120 2.06931 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-0.79127 -2.84743 0.97245 -1.14293 3.03743 -3.04630 1.12151 -0.98132 -3.02280 1.15711 -0.95492 0.99902 -1.10426 3.06690 0.17179 -2.97616 -3.07070 0.06453 2.99168 -0.10794 -0.04359 3.13997 3.09464 -0.08574 -0.15372 2.94908 0.17077 -2.97694 -3.07155 0.06392 2.99306 -0.10696 -0.04240 3.14077 3.09567 -0.08520 -0.15250 2.94981 3.11631 -0.06534 -0.01918 3.08236 0.00230 3.13749 3.13792 -0.01008 3.11773 -0.06431 -0.01800 3.08315 0.00250 3.13755 3.13835 -0.00978 -3.13288 -0.02243 0.04211 -3.13063 -3.13338 -0.02286 0.04203 -3.13063 -0.04804 3.12601 3.10022 -0.00892 -0.04775 3.12616 3.10064 -0.00863 0.02577 3.13513 -3.08417 0.02519 0.02542 3.13491 -3.08459 0.02490 -3.05561 -0.88899 1.15042 -0.98940 1.17722 -3.06656 1.16321 -2.95336 -0.91395 -3.05613 -0.88949 1.14985 -0.98997 1.17667 -3.06718 1.16279 -2.95376 -0.91442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004164 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 19 14 20 11 12 23 25 26 24 27 28 9 11 13 10 12 14 12 15 11 16 17 18 21 29 22 30 21 31 22 32 23 33 34 24 35 36 41 42 37 38 39 40 43 44 45 46 47 48 49 50 51 52 53 54 1.8307 1.9001 1.8308 1.9002 1.2755 1.2755 1.4808 1.4768 1.4774 1.4808 1.4768 1.4774 1.4365 1.4864 1.435 1.4365 1.4864 1.435 1.5049 1.4125 1.5049 1.4125 1.4205 1.4205 1.4084 1.0936 1.4084 1.0936 1.4082 1.095 1.4082 1.095 1.5412 1.0987 1.1016 1.5411 1.0987 1.1016 1.0949 1.0949 1.1208 1.105 1.1208 1.105 1.1043 1.1196 1.1051 1.1046 1.1198 1.1028 1.1043 1.1196 1.1051 1.1046 1.1198 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 A97 A98 13 14 23 23 25 24 24 27 9 9 11 10 10 12 7 7 12 8 8 11 3 3 7 4 4 8 1 1 7 2 2 8 9 9 21 10 10 22 13 13 21 14 14 22 1 1 1 23 23 33 2 2 2 24 24 35 15 15 17 16 16 18 5 5 5 19 19 37 6 6 6 20 20 39 5 5 5 43 43 44 5 5 5 46 46 47 6 6 6 49 49 50 6 6 6 52 52 53 1 2 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 20 25 26 26 27 28 28 11 13 13 12 14 14 12 15 15 11 16 16 7 10 10 8 9 9 7 17 17 8 18 18 21 29 29 22 30 30 21 31 31 22 32 32 23 33 34 33 34 34 24 35 36 35 36 36 17 41 41 18 42 42 19 37 38 37 38 38 20 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 105.3826 105.3809 113.1065 113.4468 112.0282 113.1052 113.4477 112.029 117.9461 118.3981 123.3842 117.9504 118.3985 123.3807 122.8485 120.7625 116.3882 122.8489 120.7633 116.3869 122.4456 118.8655 118.6463 122.4485 118.8647 118.6448 127.5568 112.9576 119.4532 127.5532 112.9593 119.4542 120.2469 117.938 121.814 120.2473 117.936 121.8156 121.2174 118.5451 120.2133 121.2172 118.5461 120.2126 107.9256 106.9661 108.2336 113.5311 110.698 109.2829 107.9166 106.9671 108.232 113.5369 110.6997 109.2845 119.7262 120.4586 119.7892 119.7269 120.4594 119.7879 110.3116 112.1306 108.4705 109.899 109.0253 106.8911 110.3182 112.1295 108.4712 109.8966 109.0222 106.8903 109.8632 113.5051 109.456 108.1391 107.9042 107.8049 109.5319 112.8483 110.4635 108.1251 107.71 108.0013 109.862 113.5041 109.4563 108.1392 107.906 107.8052 109.5305 112.8492 110.4646 108.1247 107.7092 108.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 25 25 25 26 26 26 23 23 23 26 26 26 23 23 23 25 25 25 27 27 27 28 28 28 24 24 24 28 28 28 24 24 24 27 27 27 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 15 15 7 7 12 12 8 8 16 16 8 8 11 11 1 1 7 7 2 2 8 8 9 9 29 29 10 10 30 30 13 13 31 31 14 14 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 19 19 19 14 14 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 17 23 33 34 8 18 24 35 36 19 37 38 19 37 38 43 44 45 43 44 45 46 47 48 46 47 48 20 39 40 20 39 40 49 50 51 49 50 51 52 53 54 52 53 54 12 15 12 15 3 10 3 10 1 17 1 17 11 16 11 16 4 9 4 9 2 18 2 18 4 8 4 8 21 29 21 29 3 7 3 7 22 30 22 30 21 31 21 31 22 32 22 32 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 -48.3867 133.7207 -144.8935 92.5997 -25.0469 -48.5162 133.6159 -144.9355 92.5553 -25.0928 -153.4536 83.7044 -34.1055 77.5311 -45.3109 -163.1208 55.7096 -65.4948 174.0227 -174.5508 64.2448 -56.2377 -173.1804 66.311 -54.6979 57.2565 -63.252 175.739 -153.4767 83.6805 -34.1281 77.5073 -45.3355 -163.1441 55.715 -65.4879 174.0297 -174.5445 64.2525 -56.2299 -173.1957 66.2967 -54.7144 57.2417 -63.2659 175.723 9.8396 -170.52 -175.9418 3.6987 171.4165 -6.182 -2.4918 179.9097 177.3124 -4.9161 -8.8052 168.9663 9.773 -170.5751 -175.9952 3.6567 171.4969 -6.1185 -2.4255 179.9592 177.3774 -4.8773 -8.7259 169.0195 178.5514 -3.7463 -1.1037 176.5986 0.1326 179.7635 179.7954 -0.5737 178.6349 -3.6792 -1.0312 176.6547 0.1458 179.7707 179.8194 -0.5557 -179.5024 -1.2896 2.4161 -179.3711 -179.5326 -1.312 2.4085 -179.3709 -2.7529 179.1073 177.6309 -0.5089 -2.7339 179.1188 177.6561 -0.4912 1.4746 179.6269 -176.7086 1.4437 1.4528 179.6126 -176.7385 1.4214 -175.058 -50.9201 65.9311 -56.6743 67.4636 -175.6852 66.6629 -169.1992 -52.348 -175.092 -50.9528 65.8942 -56.7096 67.4296 -175.7234 66.6352 -169.2256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.3775999999997 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2450796 0.0658520 0.0653914 -13.98946 -9.99754 -9.99752 -9.94849 -9.94848 -9.93833 -9.93832 -9.93471 -9.93470 -9.92691 -9.92689 -9.92567 -9.92564 -9.92461 -9.92460 -9.91878 -9.91876 -9.91349 -9.91347 -9.90526 -9.90525 -9.90387 -9.90386 -7.67096 -7.67095 -5.69483 -5.69482 -5.68936 -5.68936 -5.67827 -5.67827 -0.98790 -0.98612 -0.85094 -0.85092 -0.82816 -0.81903 -0.75857 -0.74730 -0.74146 -0.70945 -0.70463 -0.70324 -0.64839 -0.64251 -0.64070 -0.64065 -0.62110 -0.60918 -0.59122 -0.57747 -0.56747 -0.53655 -0.52163 -0.51940 -0.50706 -0.50515 -0.49690 -0.44824 -0.44427 -0.44166 -0.44005 -0.43460 -0.43412 -0.42923 -0.42916 -0.42039 -0.41037 -0.40750 -0.40212 -0.39141 -0.38958 -0.38334 -0.38087 -0.37783 -0.37610 -0.37289 -0.36521 -0.35365 -0.35317 -0.35159 -0.33994 -0.33980 -0.33263 -0.33232 -0.32920 -0.32918 -0.32106 -0.32059 -0.31219 -0.31159 -0.31001 -0.30884 -0.28230 -0.28223 -0.26063 -0.25604 -0.24383 -0.24289 -0.22745 -0.22652 -0.17170 -0.16746 -0.16238 -0.15965 -0.13615 -0.09947 -0.06064 -0.05965 0.00277 0.00478 0.02907 0.03244 0.04765 0.05080 0.08100 0.08405 0.08494 0.09922 0.10489 0.10604 0.10884 0.11004 0.11157 0.11785 0.12109 0.12239 0.12912 0.13334 0.13383 0.14368 0.14989 0.14994 0.15398 0.15431 0.15858 0.16067 0.16557 0.16692 0.17340 0.17762 0.17944 0.18429 0.19022 0.19224 0.19421 0.19844 0.19881 0.20313 0.20826 0.21083 0.21477 0.21768 0.22631 0.22751 0.23499 0.23983 0.23986 0.24182 0.24645 0.25156 0.25332 0.26464 0.26547 0.26622 0.26874 0.27412 0.27987 0.28365 0.28511 0.29770 0.30027 0.30103 0.31650 0.31935 0.32203 0.32385 0.32489 0.33122 0.33376 0.33904 0.34436 0.34965 0.35349 0.35433 0.35765 0.35913 0.36111 0.36610 0.36866 0.37647 0.37730 0.38470 0.38939 0.39077 0.39408 0.39728 0.39940 0.40403 0.40800 0.41442 0.42181 0.42328 0.42795 0.43675 0.44156 0.44818 0.46115 0.46128 0.46620 0.47425 0.48475 0.48819 0.50321 0.51064 0.51681 0.53144 0.53360 0.54279 0.55091 0.55756 0.56142 0.56890 0.58493 0.58832 0.60526 0.61837 0.62799 0.63558 0.63940 0.64585 0.64893 0.65495 0.65701 0.67757 0.69349 0.70198 0.70385 0.74103 0.74574 0.76638 0.77627 0.78364 0.80032 0.81317 0.82123 0.82664 0.84974 0.85015 0.85738 0.86327 0.86418 0.88527 0.88643 0.90812 0.92710 0.93224 0.93792 0.93797 0.94172 0.95361 0.95913 0.96493 0.96698 0.99097 0.99505 0.99802 1.01705 1.02622 1.03312 1.04590 1.04638 1.04845 1.04864 1.06410 1.06513 1.09497 1.09603 1.10974 1.11114 1.12744 1.13638 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6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0002 0.0001 -2.7760 2.7760 -176.8424 -162.2516 -184.7080 0.1099 0.0088 0.0136 -2.2418 12.3491 -10.1073 0.1099 0.0088 0.0136 -0.0090 -0.0285 -1.6089 0.0240 0.0322 -69.8992 -0.0220 0.0207 23.5056 -55.8652 -16712.6418 -2582.1872 -2844.9800 389.9149 0.2921 -195.1118 0.1556 0.1086 0.0233 -3439.3503 -3528.3545 -1014.6602 0.1114 -0.1344 141.7782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3775999999997 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2084163 0.0684476 0.0668541 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= 314 314 314 314 315 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 129950 LenC2= 19862 LenP2D= 57806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.40D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 315 315 315 315 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1907.79180914903 -1907.94224013901 -0.150430989980 -1908.07534423406 -0.133104095042 -1904.52185871102 3.553485523040 -1907.75074733216 -3.228888621141 -1906.92085826709 0.829889065068 -1906.95338301098 -0.032524743889 -1908.27300113990 -1.319618128919 -1908.28314348611 -0.010142346209 -1908.28512728024 -0.001983794129 -1908.28533614128 -0.000208861042 -1908.28538127032 -0.000045129042 -1908.28539796643 -0.000016696111 -1908.28539801402 -0.000000047591 -1908.28562548357 -0.000227469548 -1908.28563802308 -0.000012539512 -1908.28563599345 0.000002029633 -1908.28563823701 -0.000002243560 -1908.28563831565 -0.000000078639 -1908.28563831721 -0.000000001565 -1908.28563831744 -0.000000000226 -1908.28563831742 0.000000000022 -1908.28563831738 0.000000000038 -1908.28563832 23 1.902793164820e+03 -1.017058881302e+04 3.515367189346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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. -7.10421382e-05 3.04164933e-05 -1.09214412e+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 16 16 8 8 7 7 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 1 1 1 0.024784385 0.004636221 0.039431983 -0.024762800 -0.004655547 0.039395823 0.055421832 0.038021118 -0.003042982 -0.055575135 -0.038137660 -0.002969258 0.001195216 -0.003991730 -0.008921801 -0.001254888 0.003977020 -0.008909514 0.012694853 0.012627086 -0.000484220 -0.012753993 -0.012699396 -0.000487766 -0.000902306 -0.000002694 0.001927952 0.000887794 0.000132191 0.002002559 -0.039555185 -0.014722371 0.000032704 0.039744803 0.014861908 0.000031539 0.013350935 -0.010171382 -0.005048603 -0.013367593 0.010149290 -0.005057939 -0.005258322 -0.010836770 -0.000181627 0.005253194 0.010759546 -0.000203116 0.001190321 -0.012838896 0.000959323 -0.001325995 0.012717784 0.000972307 -0.006891897 -0.000625525 -0.016121688 0.006798462 0.000676519 -0.016064052 -0.005730168 -0.008989043 0.000324064 0.005930962 0.009088582 0.000324791 -0.002982967 -0.010405470 0.002616193 0.003032462 0.010348091 0.002622469 0.005781906 -0.007953181 -0.004723075 -0.002749559 -0.003415321 -0.016779565 -0.005711648 0.007964657 -0.004732489 0.002704922 0.003443271 -0.016805847 -0.007544641 0.002943662 0.000084770 0.007538380 -0.002936954 0.000082235 0.006221223 0.003344962 0.000269486 -0.006249753 -0.003327829 0.000260889 -0.001764714 0.004824645 -0.005336175 0.001949826 -0.004165607 -0.004333955 0.001821878 -0.004851980 -0.005365858 -0.001952714 0.004148801 -0.004326619 -0.001818833 0.011952739 0.008546003 0.004599547 -0.003117027 0.002084126 0.001824470 -0.011902501 0.008518045 -0.004596623 0.003125000 0.002069449 0.000204717 -0.006048282 -0.000047031 -0.000202649 0.006049931 -0.000033687 0.003357803 -0.003480931 0.004300356 0.003093954 0.013864169 0.004906185 -0.000613111 0.000735661 -0.005831804 0.004569168 0.001038329 -0.004396562 -0.003906429 0.012299971 0.006784136 -0.004950712 -0.002403369 0.002925754 -0.003382546 0.003500388 0.004310354 -0.003093939 -0.013881390 0.004901730 0.000613894 -0.000729945 -0.005828549 -0.004547792 -0.001025658 -0.004360743 0.003898212 -0.012334059 0.006797131 0.004981791 0.002418973 0.002912168 0.055575135 0.011978825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1908.33716669136 -1908.33714907603 0.000017615335 -1908.33715089554 -0.000001819511 -1908.33763225349 -0.000481357956 -1908.33764395194 -0.000011698448 -1908.33763361587 0.000010336073 -1908.33764496128 -0.000011345416 -1908.33764542265 -0.000000461366 -1908.33764542783 -0.000000005182 -1908.33764542811 -0.000000000281 -1908.33764542817 -0.000000000061 -1908.33764542822 -0.000000000045 -1908.33764542825 -0.000000000029 -1908.33764543 13 1.900577277282e+03 -1.008931180938e+04 3.476253478523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5.204680 5.279658 5.285494 7.478282 7.500990 22.240114 22.433638 22.499570 22.499750 22.504629 22.558305 22.562658 22.568398 22.582100 22.586007 22.591666 22.591844 22.616211 22.647064 22.652692 22.655032 22.697244 22.699068 22.723217 22.727236 22.780308 22.781628 31.515610 31.515630 41.556004 41.578084 191.735700 191.759416 121.096111 121.096111 29.116557 29.116648 22.050354 22.050354 15.953047 15.955098 15.954815 15.955388 15.952351 15.952815 15.951795 15.952756 15.953629 15.954687 15.955249 15.955250 15.958456 15.958457 15.953315 15.953521 15.956327 15.956327 15.957980 15.957979 15.957776 15.957777 18.393004 18.393006 17.452397 17.452400 17.461485 17.461485 17.472683 17.472688 2.566225 2.607783 1.749118 1.749140 1.590543 1.521972 1.706363 1.800948 1.649004 1.614076 1.672738 1.556449 1.867969 1.826427 1.420886 1.429247 1.777450 1.533365 1.495899 1.596846 1.639637 1.675529 1.427875 1.442999 1.539052 1.726910 1.333086 1.571475 1.337200 1.283203 1.302495 1.036944 1.119650 1.241282 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2.905674 3.133523 2.950267 2.796703 2.915253 2.814845 2.709357 3.194204 2.905905 3.072277 2.736388 2.750775 3.230936 3.225336 2.964871 3.017917 3.678583 3.678547 5.139401 5.279056 13.871888 13.866278 13.841448 13.841529 13.876944 13.878333 29.783244 29.789493 57.414322 57.407516 57.396066 57.400408 57.407620 57.402999 57.400072 57.404046 57.408244 57.405441 57.396590 57.396794 57.410649 57.398828 57.389033 57.386565 57.394263 57.403804 57.398071 57.391494 57.378395 57.386524 80.072338 80.072337 105.844680 105.840927 495.289873 495.316004 1.900577277282D+03 PT54631.400S Fri Sep 1 14:35:01 2017 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74100 1.22740 0.97722 1.00730 1.07560 0.84060 1.79298 1.81145 1.79326 0.21196 0.20861 0.21182 0.63021 0.87076 0.63348 0.41472 0.82437 0.42961 0.74100 1.22740 0.97722 1.00729 1.07561 0.84060 1.79298 1.81145 1.79325 0.21196 0.20861 0.21182 0.63019 0.87081 0.63340 0.41487 0.82450 0.42941 1.13247 0.85915 0.97447 0.85445 1.19429 1.25649 0.94370 0.26508 0.32729 0.33490 1.13247 0.85915 0.97447 0.85436 1.19437 1.25652 0.94369 0.26499 0.32719 0.33484 1.15938 0.83090 0.83692 0.71788 0.90066 1.17118 0.95004 0.02582 0.34656 0.10939 1.15938 0.83090 0.83692 0.71795 0.90063 1.17128 0.94989 0.02586 0.34673 0.10925 1.17426 0.81358 0.75041 0.46967 0.93485 0.92253 0.78770 -0.29471 0.02031 0.20947 1.17426 0.81358 0.75041 0.46971 0.93486 0.92252 0.78770 -0.29476 0.02032 0.20949 1.17429 0.81361 0.75544 0.44650 0.92342 0.93855 0.77809 -0.28053 -0.10403 0.22366 1.17429 0.81361 0.75543 0.44651 0.92343 0.93854 0.77811 -0.28060 -0.10406 0.22366 1.17444 0.81349 0.78585 0.35838 0.90308 0.93017 0.70561 0.12261 0.25342 0.17921 1.17444 0.81349 0.78585 0.35843 0.90310 0.93017 0.70560 0.12269 0.25350 0.17918 1.17435 0.81374 0.73952 0.63725 0.89516 0.92970 0.77979 -0.00179 0.16738 0.22965 1.17435 0.81374 0.73950 0.63738 0.89513 0.92968 0.77979 -0.00175 0.16739 0.22962 1.17435 0.81392 0.75566 0.56501 0.96349 0.93545 0.73005 0.15431 0.11678 0.20730 1.17435 0.81392 0.75566 0.56508 0.96347 0.93541 0.73001 0.15432 0.11685 0.20730 1.17441 0.81391 0.76116 0.51596 0.95616 0.92730 0.73260 0.16208 -0.03960 0.21452 1.17441 0.81391 0.76117 0.51585 0.95624 0.92732 0.73263 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2S 52 H 1S 2S 53 H 1S 2S 54 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74105 1.22734 0.97808 1.00725 1.08209 0.85013 1.79247 1.80303 1.79950 0.21204 0.20996 0.21095 0.62115 0.76120 0.71010 0.45528 0.65826 0.65163 0.74105 1.22734 0.97808 1.00725 1.08209 0.85012 1.79247 1.80296 1.79957 0.21204 0.20997 0.21094 0.62114 0.76027 0.71099 0.45528 0.65639 0.65359 1.13253 0.85914 0.97237 0.88040 1.14179 1.25435 0.97048 0.27719 0.36640 0.36476 1.13253 0.85914 0.97237 0.88038 1.14172 1.25404 0.97085 0.27714 0.36636 0.36488 1.15938 0.83098 0.83170 0.71845 1.17797 0.89419 0.93942 0.38263 0.04765 0.10623 1.15938 0.83098 0.83170 0.71846 1.17784 0.89417 0.93957 0.38249 0.04775 0.10628 1.17432 0.81368 0.74535 0.50499 0.90645 0.90570 0.79649 -0.35828 -0.03274 0.22152 1.17432 0.81368 0.74536 0.50504 0.90647 0.90579 0.79634 -0.35821 -0.03241 0.22115 1.17436 0.81370 0.75103 0.50062 0.90136 0.92670 0.77252 -0.26519 -0.07239 0.22309 1.17436 0.81370 0.75103 0.50062 0.90135 0.92685 0.77238 -0.26489 -0.07303 0.22353 1.17454 0.81359 0.78027 0.41681 0.87973 0.91158 0.70103 0.09261 0.22507 0.18120 1.17454 0.81359 0.78027 0.41678 0.87973 0.91143 0.70118 0.09255 0.22548 0.18108 1.17445 0.81380 0.73896 0.70438 0.86123 0.91774 0.77581 -0.01411 0.14039 0.24461 1.17445 0.81380 0.73896 0.70429 0.86121 0.91790 0.77565 -0.01396 0.14001 0.24503 1.17437 0.81396 0.75460 0.57187 0.96202 0.91918 0.73280 0.16246 0.09628 0.21468 1.17437 0.81396 0.75461 0.57188 0.96200 0.91941 0.73258 0.16238 0.09608 0.21489 1.17442 0.81400 0.75841 0.53751 0.94541 0.90802 0.74788 0.13251 0.00909 0.21664 1.17442 0.81400 0.75842 0.53749 0.94538 0.90828 0.74762 0.13264 0.00861 0.21701 1.17439 0.81409 0.72536 0.77618 0.91065 0.89745 0.81652 0.13375 0.23820 0.14183 1.17439 0.81409 0.72536 0.77615 0.91060 0.89660 0.81738 0.13365 0.23774 0.14242 1.17442 0.81409 0.75705 0.53447 0.91652 0.94678 0.74180 -0.04847 0.15819 0.23634 1.17442 0.81409 0.75705 0.53446 0.91651 0.94705 0.74154 -0.04845 0.15813 0.23639 1.17435 0.81419 0.73009 0.63443 0.89089 0.87800 0.85454 0.12214 0.12171 0.09994 1.17435 0.81419 0.73010 0.63437 0.89086 0.87750 0.85508 0.12207 0.12129 0.10040 1.17431 0.81435 0.73486 0.68263 0.88477 0.93609 0.85012 0.17486 0.22422 0.13866 1.17430 0.81435 0.73403 0.68926 0.92875 0.81174 0.93462 0.20836 0.10485 0.21481 1.17431 0.81435 0.73486 0.68262 0.88460 0.93640 0.84998 0.17471 0.22453 0.13849 1.17430 0.81435 0.73402 0.68927 0.92888 0.81194 0.93430 0.20846 0.10506 0.21450 0.50902 0.19483 0.50902 0.19485 0.51287 0.22600 0.51287 0.22595 0.50689 0.19059 0.50876 0.22413 0.50689 0.19057 0.50876 0.22415 0.50968 0.29823 0.51463 0.26279 0.50967 0.29825 0.51463 0.26280 0.51475 0.24296 0.51475 0.24296 0.51370 0.25838 0.50910 0.30045 0.51293 0.26360 0.51312 0.26240 0.50831 0.30103 0.51439 0.25386 0.51370 0.25838 0.50910 0.30045 0.51293 0.26361 0.51312 0.26242 0.50831 0.30104 0.51438 0.25385 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 54 S S O O N N 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 H H H 0.228502 0.228460 -0.219394 -0.219415 -0.088606 -0.088612 0.322509 0.322458 0.274201 0.274091 -0.176434 -0.176632 -0.357267 -0.357341 -0.402230 -0.402176 -0.243895 -0.243872 -0.628411 -0.628383 -0.231200 -0.231190 -0.320295 -0.320214 -0.614859 -0.615064 -0.614846 -0.615064 0.296145 0.296129 0.261126 0.261181 0.302522 0.267118 0.302539 0.267096 0.192094 0.222580 0.192074 0.222574 0.242285 0.242290 0.227919 0.190453 0.223471 0.224478 0.190654 0.231751 0.227914 0.190451 0.223459 0.224459 0.190650 0.231767 0.00000 1.31323386e-03 -2.84707319e-03 -1.19695155e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0033 -0.0072 -3.0423 3.0424 -162.3940 -160.0708 -183.7990 -2.1289 0.0073 -0.0769 6.3606 8.6838 -15.0444 -2.1289 0.0073 -0.0769 0.1339 -0.5574 -5.3027 -0.1454 -0.5123 -124.2512 0.0054 -0.5361 28.6210 -26.3579 -15674.9690 -3248.7360 -3195.7348 -93.2964 -4.4285 -465.4038 -0.0412 -4.4736 0.9237 -3269.5721 -3147.8781 -1125.3198 0.2545 -0.9762 -101.6177 0 -1908.3376454 2.631E-9 5.086E-6 4.7289361,6.4562278,-11.1851639,-1.5828017,0.0054345,-0.0571504 C01 [X(C22H26N2O2S2)] 0.0013132 -0.0028471 -1.1969516 @ -0.000004768 -0.000007905 0.000005679 0.000002259 -0.000002449 -0.000005803 0.000001465 -0.000000892 -0.000000455 0.000000304 0.000005276 0.000000542 0.000008640 0.000008757 -0.000011904 -0.000002463 -0.000010198 -0.000013513 -0.000006793 0.000005558 0.000001133 -0.000010791 0.000000922 -0.000006408 -0.000005418 -0.000010443 0.000004823 0.000005177 0.000000901 0.000006137 0.000003936 0.000014839 -0.000015666 0.000009048 -0.000009352 0.000007245 0.000007999 -0.000012984 0.000006602 -0.000005502 -0.000001435 0.000002574 -0.000000546 -0.000001759 -0.000001553 0.000002585 -0.000003840 0.000001999 -0.000000133 -0.000004319 -0.000006833 0.000005793 0.000006079 0.000000900 -0.000009795 -0.000001736 0.000003728 0.000017215 0.000013448 0.000013311 0.000002859 0.000006219 -0.000002903 -0.000005443 -0.000002091 -0.000003876 0.000005098 0.000000944 0.000006765 -0.000007758 0.000000490 0.000006645 -0.000003072 0.000001592 -0.000001666 0.000002629 -0.000006497 -0.000002415 -0.000001561 0.000000064 0.000000395 -0.000000653 0.000005988 -0.000000028 -0.000001753 0.000001843 -0.000000845 0.000001975 -0.000000502 0.000000430 -0.000002312 -0.000004611 0.000001621 0.000003065 0.000002652 -0.000000213 0.000003965 0.000000631 -0.000004367 -0.000002248 0.000000277 0.000003467 -0.000013664 -0.000006128 -0.000001146 0.000001437 0.000005910 -0.000001984 -0.000004470 -0.000004435 -0.000001692 0.000001873 -0.000001322 0.000004320 0.000003117 0.000002469 0.000000225 0.000000398 0.000001295 0.000001851 0.000000621 0.000000666 -0.000000213 0.000001267 -0.000000406 0.000003535 0.000000600 -0.000000936 -0.000001059 -0.000001801 -0.000002522 -0.000001112 0.000002312 -0.000002697 -0.000001319 -0.000001191 -0.000002042 0.000002592 -0.000002410 -0.000000916 0.000000713 0.000000437 -0.000000559 0.000001704 -0.000000571 0.000001253 -0.000000324 -0.000000248 0.000004087 -0.000003069 -0.000001863 0.000003974 -0.000000242 0.000000553 0.000002575 0.000001545 0.000002250 0.000002707 0.000000227 -0.000001651 0.000001556 -0.000000098 388.3775999999997 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000153422 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3775999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21573.inp" -scrdir="/scratch/" chk=000153422-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153422 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 32 32 16 16 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000040 0.086966 0.023541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.1434127908 348 800 348 110 110 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 54 54 54 1.00e+00 60 F C22H26N2O2S2 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 0 388.3775999999997 AuxInfo=1/0/N:25,26,27,28,21,22,15,16,17,18,23,24,19,20,9,10,13,14,7,8,11,12,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54SSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s3s7s10;s4s8s9;s1s7;s2s8;s9;s10;s13;s14;s1;s2;s15s17;s16s18;s5s19;s6s20;s5;s5;s6;s6;s15;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2084163 0.0684476 0.0668541 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= 26106 NPrTT= 129950 LenC2= 19862 LenP2D= 57806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.40D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 315 315 315 315 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1907.80318526062 -1907.69424459240 0.108940668220 -1908.12509054489 -0.430845952491 -1908.12873294473 -0.003642399838 -1908.30032544234 -0.171592497610 -1908.33417262352 -0.033847181179 -1908.33664007804 -0.002467454520 -1908.33706027581 -0.000420197774 -1908.33711396617 -0.000053690356 -1908.33711766193 -0.000003695758 -1908.33759565059 -0.000477988661 -1908.33761175576 -0.000016105165 -1908.33760600659 0.000005749166 -1908.33761243548 -0.000006428893 -1908.33761265209 -0.000000216612 -1908.33761265450 -0.000000002409 -1908.33761265491 -0.000000000411 -1908.33761265489 0.000000000029 -1908.33761265497 -0.000000000087 -1908.33761265 19 1.900577463540e+03 -1.008931252066e+04 3.476254031673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 402653184 MDV= 402404555 LenX= 402404555 LenY= 402283010 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652292 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= 630000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 2.72D+03 3.03D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.03D+03 1.15D+01. 162 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 3.65D+00 1.38D-01. 162 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 2.10D-03 3.56D-03. 104 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 2.94D-07 3.99D-05. 15 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 2.55D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 6.83D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 769 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.344 13.740 344.949 0.005 0.366 225.807 1028.032 17.383 730.555 -0.037 1.221 359.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11637S Sat Sep 2 07:02:00 2017 -88.08927 -88.08922 -18.75630 -18.75630 -13.99338 -13.99336 -9.99500 -9.99498 -9.95764 -9.95762 -9.93973 -9.93972 -9.93547 -9.93546 -9.92763 -9.92762 -9.92721 -9.92720 -9.92569 -9.92567 -9.91957 -9.91956 -9.91730 -9.91727 -9.91246 -9.91244 -9.90994 -9.90992 -7.69017 -7.69012 -5.71358 -5.71354 -5.70814 -5.70810 -5.69965 -5.69960 -0.95210 -0.95020 -0.83796 -0.83794 -0.80956 -0.80168 -0.74392 -0.73345 -0.72802 -0.69690 -0.69553 -0.69391 -0.64492 -0.63818 -0.63706 -0.63703 -0.61395 -0.59690 -0.58319 -0.57209 -0.56285 -0.52878 -0.51931 -0.51652 -0.50271 -0.49755 -0.48478 -0.44185 -0.43465 -0.43416 -0.43195 -0.43011 -0.42911 -0.42458 -0.42398 -0.40366 -0.40118 -0.39451 -0.39145 -0.38958 -0.38896 -0.37589 -0.37365 -0.36933 -0.36626 -0.35815 -0.35049 -0.34646 -0.34624 -0.34449 -0.34181 -0.33808 -0.33403 -0.32690 -0.32444 -0.32392 -0.32264 -0.32041 -0.31011 -0.30950 -0.30521 -0.30114 -0.28448 -0.28365 -0.25381 -0.24821 -0.24573 -0.24508 -0.21767 -0.21454 -0.19299 -0.18521 -0.16303 -0.16283 -0.13411 -0.09397 -0.06116 -0.05391 -0.00253 0.00150 0.01219 0.01502 0.02015 0.02437 0.07854 0.07968 0.08147 0.10285 0.10319 0.10604 0.10616 0.10640 0.11115 0.11615 0.11812 0.12185 0.13040 0.13146 0.13555 0.13581 0.14239 0.14427 0.14675 0.14777 0.15367 0.15556 0.16265 0.16418 0.17167 0.17519 0.17797 0.17874 0.18581 0.18801 0.19436 0.19657 0.19778 0.20302 0.20512 0.20907 0.21366 0.21417 0.22144 0.22274 0.22542 0.23111 0.23676 0.24044 0.24446 0.25091 0.25233 0.25590 0.25740 0.26184 0.26543 0.27283 0.27952 0.28030 0.28861 0.29803 0.30512 0.30526 0.30908 0.31585 0.31672 0.32553 0.33126 0.33275 0.33278 0.34070 0.34237 0.34509 0.34950 0.35011 0.35402 0.35785 0.35853 0.36043 0.36572 0.36892 0.37092 0.37395 0.37752 0.38109 0.38356 0.38684 0.38940 0.39393 0.39673 0.40310 0.40677 0.41370 0.41413 0.42779 0.43192 0.43739 0.44973 0.45195 0.45828 0.46448 0.47256 0.48838 0.49295 0.50365 0.51007 0.51050 0.51393 0.52238 0.53630 0.55188 0.55249 0.56293 0.56955 0.58125 0.60233 0.60367 0.61096 0.62203 0.63382 0.64086 0.64455 0.64673 0.65102 0.67241 0.68579 0.69278 0.69872 0.73854 0.74442 0.76353 0.77967 0.78347 0.79539 0.81120 0.82142 0.82787 0.83071 0.84455 0.84974 0.85635 0.87152 0.87387 0.87937 0.88392 0.91219 0.92503 0.92585 0.93028 0.93632 0.93698 0.94530 0.95013 0.95421 0.97914 0.98401 0.99514 1.00684 1.01030 1.01735 1.01957 1.02497 1.05125 1.05434 1.07397 1.07522 1.08380 1.09129 1.09705 1.10927 1.12209 1.12324 1.13082 1.13318 1.15149 1.15255 1.15641 1.17973 1.18561 1.19588 1.21003 1.21573 1.23456 1.23750 1.26831 1.28536 1.29860 1.32238 1.32793 1.36897 1.37064 1.45010 1.45213 1.47807 1.47824 1.70518 1.74731 5.14530 5.15273 5.19894 5.20467 5.27967 5.28550 7.47829 7.50100 22.24012 22.43364 22.49958 22.49976 22.50463 22.55831 22.56266 22.56840 22.58210 22.58601 22.59167 22.59184 22.61622 22.64707 22.65270 22.65504 22.69725 22.69907 22.72322 22.72724 22.78031 22.78163 31.51561 31.51563 41.55601 41.57809 191.73571 191.75942 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 54 S S O O N N 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 H H H 0.228527 0.228526 -0.219427 -0.219448 -0.088632 -0.088641 0.322465 0.322404 0.273931 0.273835 -0.176208 -0.176404 -0.357148 -0.357285 -0.402223 -0.402182 -0.243935 -0.243870 -0.628387 -0.628331 -0.231209 -0.231193 -0.320206 -0.320147 -0.614924 -0.615007 -0.614922 -0.614984 0.296147 0.296137 0.261135 0.261181 0.302504 0.267116 0.302512 0.267092 0.192059 0.222551 0.192040 0.222546 0.242294 0.242297 0.227934 0.190470 0.223479 0.224466 0.190637 0.231740 0.227931 0.190471 0.223470 0.224440 0.190627 0.231750 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 S S O O N N C C C C C C C C C C C C C C C C C C C C C C 0.228527 0.228526 -0.219427 -0.219448 -0.088632 -0.088641 0.322465 0.322404 0.273931 0.273835 -0.176208 -0.176404 -0.357148 -0.357285 -0.106076 -0.106046 0.017200 0.017311 -0.058767 -0.058727 0.011084 0.011104 0.094404 0.094439 0.026959 0.031837 0.026950 0.031833 0.00000 3.58165843e-04 -4.36777478e-03 1.19726925e+00 5.19344178e+02 1.37402134e+01 3.44948566e+02 4.58216687e-03 3.65854931e-01 2.25807050e+02 -0.0016 -0.0004 0.0016 5.4876 5.8387 7.8552 14.6387 16.6664 23.8461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5927 16.5549 23.7040 26.9299 30.6529 37.1807 49.4291 78.6023 87.5291 92.8954 99.1980 120.6625 131.2371 136.2194 152.8232 174.5939 189.6277 195.7361 202.3309 213.7737 221.4046 222.2041 231.3290 232.3427 243.9128 267.3455 279.7598 328.2016 332.5660 347.9615 351.5255 361.2097 390.2258 390.4958 395.3974 422.9460 423.0424 428.9377 441.1261 445.5677 467.8410 475.9317 490.8441 517.4866 533.2413 608.3295 656.0820 674.5946 689.3412 689.5756 696.7031 715.3627 755.7614 773.7697 783.9606 787.5216 793.0090 799.0529 816.9861 817.8147 826.2174 879.9593 905.4973 949.9244 955.2046 958.3728 999.0049 999.2971 1005.1365 1005.3215 1022.7974 1022.8896 1035.7672 1035.9496 1064.0035 1064.3908 1067.0490 1079.8387 1090.5436 1090.6382 1112.9993 1113.9836 1117.0199 1117.8877 1142.9867 1143.1257 1162.9365 1179.8949 1187.5568 1206.7492 1219.6546 1220.0002 1240.2041 1240.7803 1266.4958 1266.8302 1277.1664 1283.2901 1304.7485 1304.8635 1364.7456 1365.0582 1369.9492 1382.0783 1409.6809 1415.3737 1420.9999 1421.3304 1421.4165 1432.9331 1441.9904 1442.1455 1452.3757 1452.4732 1462.8131 1462.9255 1467.3927 1467.4312 1477.2423 1477.2904 1479.6168 1479.8352 1486.3504 1486.3533 1515.8785 1526.9975 1558.4251 1565.3146 1585.0443 1593.7668 2849.4941 2849.5209 2854.8489 2854.9263 2869.0980 2869.6032 3020.3463 3020.4098 3031.8541 3031.8896 3041.0704 3041.1001 3051.5622 3051.6442 3079.4758 3079.5113 3092.0304 3092.0812 3135.6623 3135.7401 3139.0124 3139.0566 3157.3587 3157.4832 3172.6030 3173.0616 4.4085 5.7816 3.3739 5.2949 2.6695 3.3131 4.5126 4.2213 2.4637 2.7999 4.4112 3.0750 3.5515 6.8192 4.1126 6.1896 3.5661 3.6344 4.4372 4.6710 1.0902 1.0900 1.3921 1.6963 2.5283 2.8964 4.0620 4.2718 6.6511 3.1367 6.5777 3.3342 4.9949 7.8033 5.7043 3.0379 3.1708 3.7916 2.9452 3.0145 8.6636 4.1339 8.6318 5.3212 4.7668 6.6095 4.8366 7.0811 6.6045 6.6432 7.5570 2.9190 9.0141 3.4654 1.2010 1.4819 2.3152 2.1709 3.4910 3.8849 1.6683 4.7255 6.6799 1.3815 1.5026 7.7750 1.3873 1.3908 1.3757 1.3700 2.4938 2.4927 1.5699 1.5681 2.8025 2.7441 2.5738 2.1598 1.2702 1.2703 1.6749 1.5119 2.3833 2.3567 1.5334 1.5341 1.5017 1.8303 1.3816 1.5358 1.3666 1.3784 1.5778 1.5690 2.5939 2.5955 3.9605 2.9554 1.2956 1.2950 1.3358 1.3363 11.2863 10.1177 3.3838 3.6400 1.8629 1.1418 1.2923 2.4247 1.1526 1.1523 1.0916 1.0942 1.0524 1.0527 1.0613 1.0614 1.0520 1.0534 1.0926 1.0881 1.0534 1.0534 9.1120 7.2078 6.7542 6.3855 7.0256 7.5669 1.0676 1.0675 1.0577 1.0578 1.0590 1.0590 1.0731 1.0731 1.0737 1.0737 1.0882 1.0882 1.0576 1.0576 1.1008 1.1008 1.0997 1.0997 1.1074 1.1074 1.0872 1.0871 1.0931 1.0931 1.0979 1.0978 0.0006 0.0009 0.0011 0.0023 0.0015 0.0027 0.0065 0.0154 0.0111 0.0142 0.0256 0.0264 0.0360 0.0746 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