Gaussian 09 GINC-KIMIK2021 CBGUSER 000254730 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2088.inp" -scrdir="/scratch/" chk=000254730.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254730 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 11 12 5 11 15 6 12 16 9 10 8 9 11 29 10 12 30 13 14 31 32 33 34 35 36 17 19 18 20 21 37 22 38 23 39 24 40 25 41 26 42 25 43 26 44 27 28 45 46 47 48 49 50 1.2045 1.2045 1.3964 1.4317 1.4422 1.3964 1.4317 1.4422 1.3157 1.3157 1.5178 1.5333 1.5484 1.1222 1.5333 1.5484 1.1222 1.474 1.474 1.1113 1.1034 1.0968 1.0968 1.1113 1.1034 1.4052 1.4082 1.4052 1.4082 1.3957 1.0939 1.3957 1.0939 1.3926 1.0916 1.3926 1.0916 1.4022 1.0894 1.4022 1.0894 1.4058 1.0892 1.4058 1.0892 1.4939 1.4939 1.0998 1.0991 1.0976 1.0992 1.0976 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 12 3 4 8 8 8 9 9 11 7 7 7 10 10 12 5 5 7 6 6 8 1 1 3 2 2 4 9 9 9 31 31 32 10 10 10 34 34 35 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 25 25 25 45 45 46 26 26 26 48 48 49 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 15 15 12 16 16 9 10 9 11 29 11 29 29 10 12 30 12 30 30 7 13 13 8 14 14 3 7 7 4 8 8 31 32 33 32 33 33 34 35 36 35 36 36 17 19 19 18 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 27 27 24 28 28 45 46 47 46 47 47 48 49 50 49 50 50 112.2899 119.2536 128.3075 112.29 119.2532 128.3079 109.5759 109.5758 114.6843 115.096 108.8728 101.2286 109.4327 107.0669 114.6851 115.0956 108.8729 101.2287 109.4329 107.066 112.0702 124.5972 123.3241 112.0702 124.5973 123.3241 126.2659 128.7784 104.7953 126.2662 128.7781 104.7953 109.5877 112.0996 112.7129 106.2435 108.1315 107.7864 112.7131 109.5874 112.0998 108.131 107.7867 106.2436 119.2913 120.2528 120.4541 119.2918 120.2524 120.4541 119.3424 120.9885 119.6689 119.3427 120.9887 119.6683 119.3737 120.5059 120.1202 119.3734 120.5057 120.1207 120.8408 119.0834 120.0757 120.8404 119.0828 120.0767 120.7981 119.4013 119.8005 120.7983 119.4028 119.7988 119.1908 120.8857 119.9231 119.191 120.8939 119.9149 111.0679 111.422 112.7421 107.2873 107.0184 107.0098 111.3614 112.7479 111.122 107.0196 107.2894 107.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 11 15 5 5 15 15 5 5 11 11 12 16 6 6 16 16 6 6 12 12 3 3 4 4 9 9 9 11 11 11 29 29 29 8 8 11 11 29 29 8 8 9 9 29 29 7 7 12 12 30 30 7 7 10 10 30 30 5 5 5 7 7 7 6 6 6 8 8 8 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 37 37 16 16 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 21 23 23 23 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 5 11 11 11 11 15 15 15 15 6 6 12 12 12 12 16 16 16 16 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 9 1 7 1 7 17 19 17 19 10 10 2 8 2 8 18 20 18 20 7 13 8 14 10 12 30 10 12 30 10 12 30 5 13 5 13 5 13 1 3 1 3 1 3 6 14 6 14 6 14 2 4 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 27 23 27 24 28 24 28 21 27 21 27 22 28 22 28 45 46 47 45 46 47 48 49 50 48 49 50 0.8036 176.7305 -177.4987 -1.7841 7.0309 -177.2545 -178.9876 1.4932 -3.792 176.6888 0.8036 176.7313 -177.497 -1.7839 7.0318 -177.2551 -178.9923 1.4882 -3.7958 176.6846 0.6022 -178.3676 0.602 -178.3684 160.6642 43.7976 -76.3731 43.798 -73.0686 166.7607 -76.374 166.7594 46.5887 -126.1529 52.8322 -1.6015 177.3835 111.1869 -69.8281 -58.2478 126.1847 177.4797 1.9122 62.9121 -112.6554 -126.1527 52.833 -1.6013 177.3844 111.1863 -69.828 -58.2486 126.1854 177.4779 1.912 62.9105 -112.6555 99.9206 -17.7853 -139.6132 -78.9367 163.3573 41.5294 -139.6249 99.9096 -17.7963 41.517 -78.9485 163.3456 -179.398 0.7696 0.1202 -179.7122 179.368 -0.7792 -0.1455 179.7072 -179.4008 0.7676 0.1178 -179.7138 179.3707 -0.777 -0.1433 179.7091 -0.0092 -179.9142 179.8254 -0.0795 -0.0124 -179.9192 179.8215 -0.0853 0.0602 179.9454 -179.7931 0.0921 0.0637 179.9525 -179.7893 0.0995 -0.0747 -179.8272 179.8293 0.0769 -0.066 -179.8848 179.8399 0.0211 0.0488 179.8037 -179.8359 -0.081 0.04 179.8605 -179.8484 -0.0278 115.5953 -124.8522 -4.508 -64.1554 55.3971 175.7413 -123.1228 -2.8052 117.3261 57.0597 177.3773 -62.4914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18480 LenP2D= 55929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.97D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00493 0.00523 0.00769 0.00830 0.00846 0.00901 0.00950 0.01110 0.01134 0.01224 0.01246 0.01255 0.01426 0.01541 0.01543 0.01748 0.01755 0.02007 0.02012 0.02047 0.02056 0.02065 0.02068 0.02088 0.02091 0.02093 0.02095 0.02110 0.02111 0.02122 0.02123 0.02263 0.02337 0.03246 0.04413 0.04830 0.04965 0.05220 0.07111 0.07179 0.07180 0.07203 0.07230 0.07241 0.07376 0.07417 0.07661 0.07717 0.14027 0.14258 0.15120 0.15695 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16012 0.16038 0.16183 0.16456 0.18530 0.21713 0.21908 0.22000 0.22471 0.22965 0.22978 0.23425 0.24000 0.24442 0.24979 0.24986 0.24999 0.24999 0.25000 0.25003 0.25016 0.25274 0.25713 0.26833 0.27424 0.28564 0.28705 0.29134 0.31351 0.31510 0.32167 0.32463 0.32734 0.33025 0.33305 0.33337 0.33633 0.33711 0.33741 0.33773 0.33872 0.33949 0.33964 0.34037 0.34283 0.34362 0.34393 0.34593 0.34625 0.34885 0.34893 0.34903 0.35246 0.35263 0.35592 0.38471 0.39151 0.39291 0.39383 0.40866 0.41203 0.41321 0.41556 0.43329 0.44169 0.44723 0.44737 0.45278 0.45591 0.45592 0.46648 0.48103 0.51908 0.60182 0.60256 0.82661 1.02600 RFO step: Lambda=-8.30642146D-07. 1 2 3 0.00200807 0.00000382 0.00000000 0.00000104 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00006 0.00014 0.00013 0.00014 0.00014 0.00012 0.00014 0.00028 0.00028 0.00029 0.00026 0.00027 0.00028 2.38778 2.38778 2.72585 2.65079 2.70301 2.72585 2.65079 2.70300 2.49327 2.49327 2.92911 2.87574 2.92023 2.09893 2.87575 2.92023 2.09893 2.82815 2.82815 2.08988 2.08186 2.09067 2.09067 2.08988 2.08186 2.68002 2.68101 2.67999 2.68104 2.66705 2.06333 2.66710 2.06333 2.65948 2.06346 2.65943 2.06346 2.67701 2.07232 2.67697 2.07232 2.68350 2.07314 2.68354 2.07314 2.87004 2.87004 2.09154 2.09044 2.08543 2.09070 2.08542 2.09132 1.96461 2.06093 2.25759 1.96462 2.06094 2.25758 1.88008 1.88009 2.03398 2.00302 1.87092 1.77918 1.89742 1.87178 2.03404 2.00304 1.87091 1.77919 1.89737 1.87172 1.96384 2.12302 2.19628 1.96384 2.12301 2.19629 2.23345 2.21476 1.83454 2.23346 2.21477 1.83455 1.91233 1.92209 1.94821 1.88927 1.88879 1.90192 1.94822 1.91232 1.92209 1.88879 1.90192 1.88927 2.10883 2.08171 2.09264 2.10885 2.08169 2.09264 2.08156 2.09421 2.10741 2.08156 2.09422 2.10741 2.08822 2.08070 2.11426 2.08822 2.08069 2.11427 2.12831 2.07131 2.08356 2.12831 2.07129 2.08358 2.12319 2.07601 2.08398 2.12321 2.07603 2.08395 2.05245 2.11971 2.11101 2.05244 2.11984 2.11089 1.94266 1.94479 1.94525 1.86807 1.87831 1.88118 1.94452 1.94523 1.94298 1.88067 1.86804 1.87884 0.00287 3.13423 3.12839 -0.04332 -0.00153 3.10995 -3.11745 0.02843 0.01192 -3.12539 0.00263 3.13405 3.12790 -0.04290 -0.00209 3.11029 -3.11649 0.02906 0.01297 -3.12468 0.04139 -3.11001 0.04134 -3.10996 3.00475 0.92745 -1.14910 0.92753 -1.14977 3.05687 -1.14908 3.05680 0.98026 -2.25960 0.89229 -0.06493 3.08696 1.90819 -1.22311 -0.89522 2.27606 -3.11011 0.06117 1.18091 -1.93100 -2.25939 0.89239 -0.06465 3.08713 1.90839 -1.22300 -0.89463 2.27576 -3.10962 0.06077 1.18146 -1.93133 1.95673 -0.11952 -2.23454 -1.19604 3.01090 0.89588 -2.23457 1.95670 -0.11954 0.89596 -1.19596 3.01099 -3.13517 0.00865 0.00212 -3.13726 3.13577 -0.00816 -0.00158 3.13768 -3.13539 0.00876 0.00223 -3.13681 3.13594 -0.00840 -0.00174 3.13711 -0.00150 -3.14043 3.13786 -0.00107 -0.00121 -3.14008 3.13781 -0.00106 0.00038 3.14095 -3.13883 0.00174 0.00019 3.14065 -3.13860 0.00185 0.00031 -3.13510 3.13922 0.00381 -0.00031 -3.13731 3.13854 0.00154 0.00026 3.13570 -3.14031 -0.00487 0.00082 3.13785 -3.13963 -0.00260 2.01958 -2.17977 -0.07754 -1.11562 0.96821 3.07044 -2.14798 -0.04660 2.05140 0.99835 3.09973 -1.08545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000028 0.008548 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.192740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 11 12 5 11 15 6 12 16 9 10 8 9 11 29 10 12 30 13 14 31 32 33 34 35 36 17 19 18 20 21 37 22 38 23 39 24 40 25 41 26 42 25 43 26 44 27 28 45 46 47 48 49 50 1.2635 1.2635 1.4426 1.4028 1.4304 1.4426 1.4028 1.4304 1.3194 1.3194 1.5499 1.5218 1.5455 1.1107 1.5218 1.5455 1.1107 1.4966 1.4966 1.1059 1.1017 1.1064 1.1063 1.1059 1.1017 1.4182 1.4187 1.4182 1.4188 1.4114 1.0919 1.4114 1.0919 1.4074 1.0919 1.4074 1.0919 1.4167 1.0966 1.4166 1.0966 1.4201 1.0971 1.4201 1.0971 1.5188 1.5188 1.1068 1.1062 1.1036 1.1064 1.1036 1.1067 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 5 5 11 6 6 12 3 4 8 8 8 9 9 11 7 7 7 10 10 12 5 5 7 6 6 8 1 1 3 2 2 4 9 9 9 31 31 32 10 10 10 34 34 35 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 25 25 25 45 45 46 26 26 26 48 48 49 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 15 15 12 16 16 9 10 9 11 29 11 29 29 10 12 30 12 30 30 7 13 13 8 14 14 3 7 7 4 8 8 31 32 33 32 33 33 34 35 36 35 36 36 17 19 19 18 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 27 27 24 28 28 45 46 47 46 47 47 48 49 50 49 50 50 112.5681 118.0783 129.3504 112.5664 118.0802 129.3502 107.7195 107.7159 116.5479 114.775 107.2087 101.9425 108.6914 107.2265 116.5453 114.7652 107.2097 101.9359 108.693 107.2452 112.526 121.644 125.8278 112.5251 121.6442 125.8279 127.9674 126.9059 105.1089 127.9611 126.903 105.1041 109.5764 110.1273 111.6202 108.2432 108.2187 108.973 111.6211 109.5763 110.1273 108.2182 108.973 108.243 120.8267 119.2743 119.8986 120.8269 119.2741 119.8986 119.2653 119.9885 120.7461 119.2655 119.9887 120.7457 119.6457 119.2172 121.137 119.6453 119.2169 121.1376 121.9444 118.6794 119.376 121.9441 118.6783 119.3774 121.6523 118.9462 119.4014 121.6531 118.9474 119.3994 117.5936 121.4534 120.952 117.5932 121.4609 120.9454 111.3096 111.4295 111.4547 107.0311 107.6175 107.7826 111.4139 111.4536 111.3272 107.7535 107.029 107.6478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 11 15 5 5 15 15 5 5 11 11 12 16 6 6 16 16 6 6 12 12 3 3 4 4 9 9 9 11 11 11 29 29 29 8 8 11 11 29 29 8 8 9 9 29 29 7 7 12 12 30 30 7 7 10 10 30 30 5 5 5 7 7 7 6 6 6 8 8 8 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 37 37 16 16 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 21 23 23 23 22 22 22 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 5 5 11 11 11 11 15 15 15 15 6 6 12 12 12 12 16 16 16 16 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 9 9 1 7 1 7 17 19 17 19 10 10 2 8 2 8 18 20 18 20 7 13 8 14 10 12 30 10 12 30 10 12 30 5 13 5 13 5 13 1 3 1 3 1 3 6 14 6 14 6 14 2 4 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 23 27 23 27 24 28 24 28 21 27 21 27 22 28 22 28 45 46 47 45 46 47 48 49 50 48 49 0.1137 179.5227 179.0991 -2.3633 -0.2265 178.3111 -178.5541 1.687 0.7401 -179.0188 0.2365 179.6514 179.3561 -2.5988 0.0237 178.0688 -178.495 1.7227 0.8063 -178.976 2.3272 -178.1938 2.3814 -178.1906 172.1187 53.1017 -65.8899 53.0824 -65.9346 175.0738 -65.891 175.092 56.1005 -129.3766 51.1704 -3.6098 176.9372 109.4138 -70.0391 -51.1436 130.2981 -178.0681 3.3737 67.8197 -110.7385 -129.5443 51.0563 -3.7968 176.8038 109.2455 -70.154 -51.4015 130.5259 -178.3118 3.6156 67.5702 -110.5024 112.111 -6.849 -128.0289 -68.4825 172.5574 51.3775 -127.9978 112.1423 -6.8172 51.3506 -68.5093 172.5311 -179.636 0.4776 0.1214 -179.765 179.6691 -0.4679 -0.092 179.771 -179.6539 0.4815 0.127 -179.7376 179.6841 -0.477 -0.1002 179.7387 -0.0851 -179.9313 179.8004 -0.0457 -0.0683 -179.9105 179.7953 -0.0469 0.0243 179.9662 -179.836 0.1059 0.0127 179.9486 -179.8229 0.113 0.0179 -179.6278 179.863 0.2173 -0.0175 -179.7539 179.8236 0.0872 0.013 179.6605 -179.9287 -0.2812 0.0457 179.7835 -179.89 -0.1522 115.7054 -124.8991 -4.4508 -63.9284 55.467 175.9154 -123.0858 -2.686 117.52 57.1866 177.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770866 0.000000 2.353857 4.106929 0.000000 4.106939 2.353861 4.623802 0.000000 3.502731 3.609642 1.396410 4.819104 0.000000 3.609674 3.502734 4.819122 1.396411 5.268668 0.000000 2.486855 3.177193 2.362076 3.548804 2.366031 3.529366 0.000000 3.177202 2.486850 3.548805 2.362075 3.529357 2.366031 1.517805 0.000000 3.568239 2.985244 2.216327 4.271068 1.315676 4.671064 1.533324 2.568784 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5.400618 4.556990 4.229590 5.257849 3.127279 3.122320 3.045073 4.625137 2.138241 3.183935 4.268109 5.637096 1.105918 5.578585 5.474365 5.578152 6.654566 6.898574 5.799425 6.895322 7.875212 7.987344 7.173780 8.017489 8.133313 9.413608 9.592117 2.766500 3.581234 5.870278 6.603208 5.544395 1.792234 0.000000 3.977796 5.745582 5.951522 3.978862 6.582207 2.572634 4.318064 3.574470 5.812773 2.142030 4.552411 4.491483 6.640782 1.101679 6.989928 4.994271 6.926439 6.342002 8.325882 4.964530 8.218285 7.411869 9.412477 6.286788 9.396075 7.422140 10.768156 8.816592 4.150057 3.942587 6.603037 7.690135 6.550862 1.797290 1.788732 0.000000 2.241837 5.797270 2.711748 5.591461 4.143117 5.508760 4.284225 5.146564 4.821926 5.207300 2.738986 5.370263 6.310693 5.538191 2.179805 6.320518 1.091861 6.851360 3.445053 6.906006 2.181693 7.846322 3.913692 7.891694 3.460544 8.346359 4.741896 9.595126 4.728125 6.174625 6.764989 6.689967 6.866551 6.369047 4.769039 6.043624 0.000000 5.797765 2.241799 5.591286 2.711738 5.508874 4.143084 5.148143 4.284176 5.209141 4.821848 5.374219 2.738994 5.540733 6.310606 6.316617 2.179790 6.848270 1.091860 6.898865 3.445054 7.840824 2.181710 7.882711 3.913677 8.337943 3.460538 9.583852 4.741989 6.175692 4.726568 4.772052 6.045625 6.372067 6.866626 6.764712 6.689908 6.725900 0.000000 4.981177 5.412257 2.667510 6.884235 2.405832 7.473446 4.657662 5.876937 3.707983 6.946566 4.068285 5.855375 4.532722 7.701241 2.171970 7.662754 3.439736 7.545175 1.091924 8.832907 3.907260 8.629299 2.182278 9.760551 3.460860 9.696970 4.738968 10.930359 5.240660 6.476101 5.172688 4.134179 5.332168 8.112265 7.191079 8.606561 4.340180 6.806925 0.000000 5.417929 4.981059 6.888502 2.667520 7.476381 2.405902 5.879720 4.657506 6.949149 3.708032 5.862489 4.068283 7.702582 4.532898 7.665753 2.171981 7.549778 3.439728 8.833668 1.091924 8.632728 3.907265 9.760759 2.182262 9.698180 3.460871 10.929758 4.738893 6.478029 5.237397 7.191495 8.607946 8.113508 5.331043 5.174426 4.134225 6.814116 4.340174 9.135140 0.000000 4.736216 7.806029 4.636830 7.788085 5.881255 7.840264 6.633987 7.560720 6.868284 7.669713 5.116991 7.593597 8.285369 7.997468 3.429148 8.269783 2.163369 8.574215 3.911983 8.780642 1.096640 9.342576 3.424474 9.528609 2.175706 9.814325 2.768082 10.851810 7.081934 8.583720 8.789105 8.423380 8.928587 8.840483 7.187804 8.422891 2.495970 8.428953 5.003814 8.789362 0.000000 7.809419 4.736100 7.790908 4.636826 7.842512 5.881250 7.563269 6.633866 7.672537 6.868238 7.600144 5.116991 7.999886 8.285365 8.269489 3.429140 8.575347 2.163376 8.776609 3.911985 9.341256 1.096637 9.522627 3.424480 9.809356 2.175700 10.843177 2.768236 8.585502 7.079242 7.190022 8.425116 8.842919 8.928215 8.789542 8.423359 8.433503 2.495966 8.784762 5.003815 9.766971 0.000000 6.503056 7.532141 4.619256 8.768696 4.827385 9.331792 6.888757 8.082868 6.146606 8.948452 5.942624 7.951188 7.035458 9.628527 3.432155 9.341352 3.918870 9.143768 2.163078 10.369420 3.424498 10.014082 1.097076 11.130011 2.179403 10.990165 2.761656 12.052227 7.441395 8.810669 7.640469 6.589131 7.819359 10.174693 8.985063 10.421202 5.010721 8.500010 2.503114 10.694358 4.337388 10.076704 0.000000 7.539433 6.502891 8.774740 4.619263 9.336015 4.827446 8.086300 6.888566 8.951833 6.146649 7.960078 5.942619 9.630146 7.035652 9.346287 3.432159 9.151061 3.918859 10.371500 2.163071 10.020245 3.424479 11.131548 1.097078 10.993311 2.179402 12.053020 2.761498 8.813099 7.437497 8.985555 10.422991 10.175900 7.818088 7.642428 6.589198 8.510405 5.010709 10.695234 2.503120 10.084669 4.337379 11.989624 0.000000 7.439779 9.062539 6.286012 9.778008 6.971474 10.257723 8.605259 9.609295 8.235816 10.134740 7.326751 9.324082 9.350323 10.766747 4.881874 10.076567 4.495340 9.902589 4.234251 10.825606 3.268280 10.502769 2.910754 11.366013 2.180278 11.232492 1.106821 12.077997 9.217380 10.526293 9.830120 9.088011 10.175130 11.523354 10.069453 11.341158 5.387041 9.498773 5.007852 11.132423 3.495440 10.570582 2.874944 12.063033 0.000000 7.478938 9.621709 6.290858 10.359451 6.959694 10.680411 8.605348 9.809600 8.230567 10.349943 7.347108 9.795543 9.343368 10.788210 4.888263 10.873697 4.538181 10.851106 4.200534 11.655945 3.321466 11.614937 2.856908 12.359816 2.181337 12.362062 1.106239 13.334897 9.025828 10.671270 9.997943 9.051110 10.028182 11.451318 9.972442 11.425570 5.448679 10.411580 4.955781 11.843183 3.581259 11.773339 2.772543 13.060362 1.779341 0.000000 6.974297 9.467663 6.297771 9.824706 7.253237 10.058228 8.538367 9.576868 8.439203 9.884696 7.116936 9.494547 9.710736 10.295857 4.888516 10.214360 4.078655 10.280248 4.647199 10.815397 2.669250 10.939383 3.474333 11.436479 2.179638 11.514961 1.103593 12.418185 9.011347 10.547075 10.264796 9.599481 10.421169 11.085592 9.486206 10.786392 4.762370 10.008557 5.615632 10.954298 2.415543 11.172959 3.830236 12.031372 1.783917 1.785325 0.000000 9.634715 7.468878 10.365047 6.289818 10.679593 6.963668 9.810488 8.601908 10.347007 8.232661 9.806244 7.342049 10.779132 9.348491 10.879798 4.887275 10.864149 4.530353 11.656193 4.207282 11.627949 3.311609 12.360944 2.867566 12.368917 2.181241 13.340070 1.106372 10.671728 9.015453 9.960178 11.415299 11.442011 10.029513 10.006045 9.059305 10.430240 5.437540 11.838965 4.966336 11.791416 3.565540 13.057839 2.792859 13.137559 14.359993 13.433737 0.000000 9.465155 6.973667 9.820973 6.297737 10.055551 7.253392 9.577122 8.538231 9.884929 8.439243 9.495892 7.116722 10.297852 9.710851 10.205141 4.888451 10.271010 4.078116 10.801873 4.647565 10.925758 2.668474 11.419006 3.474878 11.497080 2.179618 12.394764 1.103587 10.547220 9.010755 9.489358 10.787467 11.088691 10.422427 10.263459 9.599917 10.003480 4.761559 10.941510 5.616183 11.159910 2.414086 12.011665 3.831113 12.075617 13.402962 12.569364 1.785097 0.000000 9.076245 7.450276 9.798261 6.287134 10.277311 6.967368 9.620111 8.608294 10.150015 8.233670 9.342622 7.332162 10.780195 9.345416 10.098294 4.882980 9.925617 4.504030 10.847315 4.226910 10.526776 3.279227 11.388776 2.899299 11.256052 2.180409 12.099903 1.106705 10.534250 9.215493 10.081222 11.357584 11.533918 10.168436 9.829068 9.079222 9.521884 5.399427 11.153306 4.996419 10.595390 3.513088 12.085714 2.853309 11.851917 13.155483 12.120494 1.779330 1.784163 0.000000 0.2317169 0.0996354 0.0840315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 295 297 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18172 LenP2D= 54902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.36D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 294 295 297 299 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.77748700478 -1218.58701494595 0.190472058826 -1219.18302466849 -0.596009722532 -1219.27166459017 -0.088639921686 -1219.35030439311 -0.078639802939 -1219.36520449341 -0.014900100295 -1219.36721253047 -0.002008037064 -1219.36740452116 -0.000191990690 -1219.36744339398 -0.000038872821 -1219.36731256952 0.000130824462 -1219.36732317254 -0.000010603016 -1219.36732186311 0.000001309421 -1219.36732356272 -0.000001699604 -1219.36732360841 -0.000000045695 -1219.36732361011 -0.000000001699 -1219.36732361035 -0.000000000238 -1219.36732361036 -0.000000000007 -1219.36732361038 -0.000000000024 -1219.36732361 18 1.214545740376e+03 -7.846960724747e+03 2.909474831358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87667466e-03 8.29957992e-01 -1.57112695e-06 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 8 8 7 7 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 0.012992687 -0.015786369 -0.078791530 -0.012992619 -0.015770389 0.078792668 0.005227512 -0.006984360 -0.015366144 -0.005233721 -0.006988040 0.015364111 -0.004646823 0.004460812 0.021936968 0.004646269 0.004456908 -0.021937248 -0.021259151 0.002772752 0.004790497 0.021259820 0.002767304 -0.004790379 0.000665868 0.002069144 -0.015263776 -0.000666539 0.002074032 0.015263580 -0.020624933 0.010375280 0.074988349 0.020627018 0.010355893 -0.074989095 0.001093989 -0.000201491 0.019990186 -0.001094642 -0.000208252 -0.019990086 0.010456165 0.016362969 0.001650755 -0.010453824 0.016366496 -0.001642171 0.007255177 0.004181536 -0.011227004 -0.007226351 0.004223346 0.011231835 0.002474735 0.007645975 0.010717300 -0.002432378 0.007660133 -0.010709488 -0.000249792 -0.001471209 -0.001836411 0.000243783 -0.001489060 0.001832411 -0.001175370 -0.001208860 0.001200350 0.001164122 -0.001203623 -0.001201780 -0.004339237 -0.005752393 -0.002802711 0.004204252 -0.005844813 0.002792997 -0.006544486 -0.009333902 -0.002276517 0.006542247 -0.009339308 0.002282305 0.002467768 -0.006890341 0.002926554 -0.002469384 -0.006889988 -0.002926623 -0.001476849 0.002025370 -0.002678909 -0.001763209 -0.001295356 -0.001670250 0.000739516 0.004911642 -0.002895220 -0.000739515 0.004912130 0.002894696 0.001476816 0.002026186 0.002679529 0.001763549 -0.001295079 0.001669430 -0.001002895 0.000311710 0.002820698 0.000995480 0.000305862 -0.002823662 0.001860531 0.002337230 -0.000448383 -0.001866913 0.002332471 0.000445335 -0.000612373 -0.002217628 -0.003728194 0.000595419 -0.002233549 0.003719072 -0.002814167 -0.002052000 0.003359940 0.002792882 -0.002071946 -0.003368745 0.000256386 -0.004091975 0.002819385 -0.004526141 -0.000016233 0.001938386 0.001063673 -0.000147991 -0.004141519 0.004628138 -0.000008293 -0.001793766 -0.001101329 -0.000167876 0.004125272 -0.000181163 -0.003974856 -0.002932998 0.078792668 0.014579780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.38809357046 -1219.38813267241 -0.000039101949 -1219.38812857646 0.000004095952 -1219.38813314908 -0.000004572622 -1219.38813323614 -0.000000087060 -1219.38813325867 -0.000000022522 -1219.38813326010 -0.000000001439 -1219.38813326014 -0.000000000037 -1219.38813326025 -0.000000000108 -1219.38813326 9 1.213476649700e+03 -7.774857751759e+03 2.874103494765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1.13252 0.85915 0.97327 0.86729 1.16437 1.18071 1.03054 0.40102 0.39396 0.23820 1.13252 0.85915 0.97328 0.86725 1.16451 1.18096 1.03014 0.40088 0.39420 0.23812 1.15927 0.83088 0.83123 0.75070 1.06374 1.04496 0.94029 0.25139 0.26463 0.13843 1.15927 0.83088 0.83122 0.75071 1.06299 1.04527 0.94076 0.25079 0.26491 0.13882 1.16007 0.82988 0.91430 0.82085 1.01897 0.90250 0.89806 0.22696 0.11676 0.13409 1.16007 0.82988 0.91431 0.82082 1.01893 0.90254 0.89807 0.22710 0.11652 0.13434 1.17424 0.81394 0.71955 0.67891 0.85744 0.91612 0.88719 0.07022 0.19043 0.07582 1.17424 0.81394 0.71959 0.67875 0.85746 0.91584 0.88737 0.07032 0.19031 0.07642 1.17443 0.81398 0.77475 0.34597 0.81337 0.83501 0.89086 0.10743 0.01879 -0.02324 1.17443 0.81398 0.77477 0.34588 0.81331 0.83507 0.89084 0.10737 0.01858 -0.02317 1.17449 0.81400 0.78403 0.26801 0.81091 0.83249 0.85212 0.12892 0.10779 0.07241 1.17449 0.81400 0.78405 0.26809 0.81092 0.83244 0.85213 0.12914 0.10756 0.07208 1.17416 0.81433 0.72459 0.72124 0.95390 0.90626 0.88863 0.25062 0.18871 0.16797 1.17416 0.81433 0.72459 0.72130 0.95396 0.90619 0.88865 0.25061 0.18874 0.16803 1.17436 0.81411 0.76438 0.30819 0.83402 0.81035 0.93991 0.01962 0.03705 -0.11451 1.17436 0.81411 0.76438 0.30819 0.83415 0.81047 0.93967 0.01871 0.03732 -0.11374 1.17435 0.81407 0.75100 0.55110 0.87644 0.85134 0.89922 0.18037 0.11645 0.13026 1.17435 0.81407 0.75101 0.55108 0.87697 0.85112 0.89890 0.18043 0.11640 0.13026 1.17434 0.81405 0.75024 0.55275 0.84214 0.86933 0.91462 0.13469 0.15220 0.19089 1.17434 0.81405 0.75024 0.55276 0.84245 0.86925 0.91439 0.13435 0.15239 0.19112 1.17440 0.81403 0.75152 0.56142 0.84650 0.85688 0.90607 0.14746 0.19061 0.17572 1.17440 0.81403 0.75153 0.56139 0.84691 0.85686 0.90565 0.14706 0.19134 0.17603 1.17439 0.81404 0.74985 0.55972 0.85900 0.85344 0.90060 0.20528 0.12054 0.10322 1.17439 0.81404 0.74984 0.55979 0.85929 0.85331 0.90047 0.20461 0.12071 0.10310 1.17442 0.81406 0.75815 0.38764 0.84049 0.84076 0.89093 0.00748 0.01119 -0.18279 1.17442 0.81406 0.75815 0.38762 0.84090 0.84061 0.89067 0.00733 0.01063 -0.18213 1.17420 0.81432 0.72317 0.73151 0.90507 0.89468 0.93091 0.19925 0.18432 0.25363 1.17420 0.81432 0.72316 0.73156 0.90520 0.89458 0.93088 0.19938 0.18438 0.25342 0.50303 0.21943 0.50300 0.21917 0.50173 0.21750 0.50540 0.23992 0.50704 0.27008 0.50705 0.27009 0.50171 0.21737 0.50541 0.23994 0.50756 0.19592 0.50755 0.19592 0.51142 0.20933 0.51142 0.20934 0.51629 0.25355 0.51630 0.25355 0.51597 0.25485 0.51596 0.25487 0.50758 0.26070 0.50822 0.26393 0.51136 0.26399 0.50810 0.26359 0.51138 0.26394 0.50768 0.26110 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 O O N N 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 -0.241043 -0.240996 -0.275511 -0.275606 -0.022455 -0.022570 -0.383869 -0.384260 0.248653 0.248953 0.154831 0.155113 -0.790401 -0.790560 0.412518 0.412393 -0.344600 -0.344584 -0.395258 -0.395352 -0.424601 -0.425190 -0.340101 -0.339547 0.457673 0.457751 -0.811059 -0.811080 0.277534 0.277833 0.280769 0.254674 0.222872 0.222856 0.280923 0.254651 0.296520 0.296528 0.279249 0.279246 0.230158 0.230156 0.229186 0.229165 0.231722 0.227851 0.224648 0.228309 0.224685 0.231225 0.00000 2.90297262e-03 1.16629258e+00 1.32694856e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0074 2.9644 0.0034 2.9644 -153.3501 -135.0545 -164.5206 0.0254 -3.5347 -0.0048 -2.3750 15.9206 -13.5456 0.0254 -3.5347 -0.0048 0.8783 74.4231 0.0722 -0.0204 -98.7402 0.1330 0.0104 1.8485 0.1269 -21.6979 -11624.2339 -4154.7022 -1820.9633 1.4684 -487.9995 2.2143 0.4979 -363.2050 0.9457 -2441.4456 -2267.0794 -949.5684 0.1843 -67.7996 0.6203 0 -1219.3881333 9.933E-9 7.757E-5 -1.7657705,11.8365573,-10.0707869,0.0188712,-2.6279644,-0.0035861 C01 [X(C22H22N4O2)] 0.002903 1.1662926 0.0013269 @ -0.000114447 0.000125122 -0.000041129 -0.000121069 -0.000070100 -0.000091448 -0.000020458 0.000098216 -0.000084147 -0.000099811 -0.000045528 -0.000003792 -0.000042143 -0.000022868 -0.000041912 0.000012357 -0.000048498 0.000027130 -0.000288289 0.000083674 -0.000143399 -0.000048400 -0.000244992 -0.000060932 0.000131567 0.000047584 0.000045434 -0.000055064 0.000165262 -0.000056859 0.000282524 -0.000293990 0.000299651 0.000374167 0.000303624 0.000141514 -0.000056112 -0.000004024 -0.000076753 0.000047944 -0.000009820 0.000065379 -0.000053736 -0.000047414 0.000003533 0.000004418 -0.000078165 -0.000024911 -0.000038487 0.000033323 0.000034876 0.000032518 0.000026201 -0.000034421 0.000001210 -0.000042329 -0.000029558 -0.000003409 -0.000040771 0.000029313 -0.000022669 -0.000026906 -0.000004200 0.000028741 -0.000022940 0.000005913 -0.000006007 0.000007175 0.000022155 0.000009721 0.000011001 -0.000020207 0.000033886 0.000026663 0.000006254 -0.000033036 0.000027258 -0.000007169 0.000020140 0.000023835 0.000001381 -0.000021550 0.000022099 -0.000003112 0.000040951 0.000049209 -0.000021113 -0.000012649 -0.000021552 0.000052705 0.000020732 -0.000017546 0.000010961 0.000011898 0.000006715 0.000008166 0.000006078 -0.000024476 0.000027591 -0.000003431 -0.000021028 -0.000022841 -0.000012458 -0.000018853 -0.000005288 -0.000007837 0.000007037 -0.000006904 0.000018614 -0.000008971 0.000001166 -0.000015170 -0.000006388 -0.000000542 -0.000001880 0.000002165 0.000004878 -0.000000641 0.000001076 -0.000007128 -0.000002281 0.000015617 0.000019150 0.000002498 0.000015173 -0.000019588 0.000018494 0.000000931 -0.000012677 -0.000018270 0.000000463 0.000012276 -0.000002106 0.000014611 -0.000007653 0.000016623 -0.000007274 -0.000002961 -0.000011422 0.000001639 0.000028675 -0.000016533 -0.000006439 0.000004286 0.000010977 0.000000427 -0.000028677 0.000003309 0.000014772 0.000006931 352.26099999999974 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254730 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2953.inp" -scrdir="/scratch/" chk=000254730-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 000254730 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000410 0.000086 0.158228 0.024486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.618635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2467.8894930383 324 760 324 99 99 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.533939 0.000000 2.396880 3.983964 0.000000 3.984534 2.396811 4.751793 0.000000 3.590747 3.617768 1.442573 5.028902 0.000000 3.618009 3.590713 5.028777 1.442567 5.511059 0.000000 2.515970 3.154326 2.342314 3.584200 2.365373 3.599566 0.000000 3.152990 2.515936 3.582759 2.342233 3.598551 2.365354 1.549867 0.000000 3.619946 3.055701 2.231649 4.410691 1.319352 4.812773 1.521812 2.612728 0.000000 3.054064 3.619882 4.409325 2.231592 4.811879 1.319353 2.612681 1.521801 3.980846 0.000000 1.263498 3.765834 1.402779 3.887483 2.366865 3.852819 1.545469 2.607311 2.382802 3.131785 0.000000 3.762905 1.263499 3.883966 1.402772 3.850382 2.366832 2.607166 1.545467 3.131807 2.382681 3.228911 0.000000 5.052611 3.344824 3.671694 5.077442 2.460169 5.600343 2.687403 3.291893 1.496619 4.779938 3.848183 3.697598 0.000000 3.342353 5.052548 5.075767 3.671649 5.599191 2.460173 3.291040 2.687397 4.779295 1.496620 3.695690 3.848018 5.597228 0.000000 3.089007 5.044276 1.430375 5.763034 2.463616 6.072454 3.755904 4.928422 3.561089 5.604386 2.560908 5.046470 4.903696 6.213773 0.000000 5.047606 3.088884 5.765511 1.430377 6.074306 2.463637 4.930854 3.755774 5.606781 3.561069 5.052586 2.560902 6.215649 4.903732 6.579653 0.000000 2.979571 5.866350 2.477193 6.080233 3.774394 6.202090 4.521245 5.541387 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6.764989 6.689968 6.866551 6.369047 4.769039 6.043624 0.000000 5.797765 2.241798 5.591287 2.711738 5.508875 4.143084 5.148143 4.284177 5.209142 4.821848 5.374219 2.738994 5.540733 6.310606 6.316617 2.179790 6.848271 1.091861 6.898865 3.445054 7.840824 2.181710 7.882711 3.913677 8.337944 3.460538 9.583852 4.741989 6.175692 4.726568 4.772052 6.045626 6.372067 6.866626 6.764713 6.689909 6.725901 0.000000 4.981177 5.412257 2.667510 6.884235 2.405833 7.473446 4.657662 5.876937 3.707983 6.946566 4.068285 5.855375 4.532722 7.701241 2.171970 7.662754 3.439736 7.545175 1.091924 8.832906 3.907260 8.629299 2.182277 9.760551 3.460861 9.696970 4.738969 10.930358 5.240660 6.476101 5.172688 4.134179 5.332168 8.112266 7.191079 8.606561 4.340180 6.806925 0.000000 5.417930 4.981060 6.888502 2.667520 7.476381 2.405902 5.879721 4.657506 6.949150 3.708033 5.862490 4.068284 7.702583 4.532898 7.665753 2.171981 7.549778 3.439728 8.833669 1.091924 8.632728 3.907265 9.760759 2.182262 9.698180 3.460871 10.929759 4.738893 6.478030 5.237398 7.191495 8.607947 8.113508 5.331044 5.174427 4.134225 6.814116 4.340175 9.135141 0.000000 4.736216 7.806029 4.636829 7.788085 5.881254 7.840263 6.633986 7.560719 6.868283 7.669713 5.116991 7.593597 8.285369 7.997468 3.429148 8.269783 2.163369 8.574215 3.911982 8.780642 1.096639 9.342575 3.424475 9.528608 2.175706 9.814325 2.768082 10.851810 7.081933 8.583719 8.789104 8.423380 8.928587 8.840483 7.187803 8.422891 2.495969 8.428953 5.003814 8.789362 0.000000 7.809418 4.736099 7.790907 4.636825 7.842511 5.881250 7.563268 6.633866 7.672537 6.868237 7.600144 5.116991 7.999885 8.285365 8.269488 3.429140 8.575346 2.163376 8.776608 3.911985 9.341255 1.096637 9.522626 3.424480 9.809355 2.175701 10.843176 2.768236 8.585502 7.079242 7.190021 8.425115 8.842918 8.928215 8.789542 8.423358 8.433503 2.495965 8.784761 5.003815 9.766971 0.000000 6.503055 7.532141 4.619256 8.768697 4.827386 9.331792 6.888757 8.082868 6.146606 8.948452 5.942624 7.951189 7.035458 9.628527 3.432156 9.341353 3.918870 9.143768 2.163077 10.369420 3.424498 10.014082 1.097076 11.130011 2.179403 10.990165 2.761656 12.052227 7.441395 8.810669 7.640469 6.589132 7.819359 10.174693 8.985063 10.421202 5.010722 8.500011 2.503114 10.694359 4.337388 10.076703 0.000000 7.539433 6.502891 8.774739 4.619263 9.336015 4.827446 8.086300 6.888566 8.951834 6.146650 7.960078 5.942619 9.630146 7.035652 9.346287 3.432158 9.151061 3.918859 10.371501 2.163071 10.020245 3.424479 11.131548 1.097078 10.993311 2.179401 12.053020 2.761498 8.813099 7.437497 8.985555 10.422991 10.175900 7.818088 7.642428 6.589197 8.510405 5.010709 10.695234 2.503120 10.084669 4.337379 11.989624 0.000000 7.439779 9.062539 6.286012 9.778008 6.971475 10.257723 8.605259 9.609295 8.235816 10.134741 7.326752 9.324082 9.350323 10.766747 4.881874 10.076568 4.495340 9.902589 4.234251 10.825606 3.268281 10.502768 2.910755 11.366013 2.180278 11.232493 1.106821 12.077997 9.217380 10.526293 9.830119 9.088011 10.175130 11.523355 10.069453 11.341159 5.387042 9.498774 5.007852 11.132424 3.495441 10.570582 2.874943 12.063033 0.000000 7.478938 9.621709 6.290858 10.359451 6.959695 10.680411 8.605348 9.809599 8.230567 10.349943 7.347108 9.795543 9.343368 10.788210 4.888263 10.873697 4.538180 10.851105 4.200533 11.655945 3.321466 11.614936 2.856909 12.359816 2.181337 12.362062 1.106239 13.334896 9.025828 10.671270 9.997943 9.051110 10.028182 11.451318 9.972442 11.425570 5.448679 10.411580 4.955781 11.843183 3.581259 11.773338 2.772543 13.060362 1.779340 0.000000 6.974297 9.467663 6.297771 9.824706 7.253237 10.058228 8.538367 9.576868 8.439203 9.884696 7.116936 9.494547 9.710736 10.295857 4.888517 10.214361 4.078654 10.280248 4.647199 10.815397 2.669251 10.939383 3.474334 11.436478 2.179638 11.514962 1.103592 12.418185 9.011347 10.547075 10.264796 9.599481 10.421168 11.085592 9.486206 10.786393 4.762370 10.008557 5.615632 10.954298 2.415544 11.172958 3.830236 12.031372 1.783917 1.785324 0.000000 9.634714 7.468877 10.365046 6.289817 10.679592 6.963667 9.810488 8.601907 10.347007 8.232660 9.806243 7.342049 10.779131 9.348490 10.879797 4.887274 10.864149 4.530353 11.656192 4.207282 11.627948 3.311608 12.360943 2.867566 12.368916 2.181240 13.340070 1.106372 10.671728 9.015453 9.960177 11.415298 11.442010 10.029512 10.006044 9.059304 10.430239 5.437540 11.838964 4.966335 11.791416 3.565540 13.057838 2.792859 13.137559 14.359992 13.433737 0.000000 9.465156 6.973667 9.820973 6.297737 10.055551 7.253392 9.577122 8.538232 9.884929 8.439243 9.495892 7.116723 10.297852 9.710851 10.205141 4.888451 10.271011 4.078116 10.801874 4.647565 10.925758 2.668474 11.419006 3.474878 11.497080 2.179618 12.394764 1.103587 10.547220 9.010755 9.489358 10.787467 11.088691 10.422428 10.263459 9.599917 10.003480 4.761559 10.941511 5.616183 11.159910 2.414087 12.011665 3.831113 12.075617 13.402962 12.569364 1.785097 0.000000 9.076244 7.450275 9.798260 6.287133 10.277310 6.967368 9.620110 8.608294 10.150015 8.233669 9.342622 7.332161 10.780194 9.345415 10.098293 4.882979 9.925617 4.504030 10.847314 4.226910 10.526775 3.279227 11.388776 2.899298 11.256051 2.180408 12.099903 1.106705 10.534250 9.215492 10.081221 11.357583 11.533917 10.168436 9.829068 9.079222 9.521883 5.399426 11.153305 4.996418 10.595389 3.513088 12.085714 2.853308 11.851917 13.155482 12.120494 1.779330 1.784163 0.000000 C22H22N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:27,28,13,14,21,23,22,24,17,19,18,20,25,26,9,10,15,16,7,8,11,12,5,6,3,4,1,2/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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.2,24.2,27.1,28.1/rA:50O1O1NNN2N2CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s5s7;s6s8;s1s3s7;s2s4s8;s9;s10;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s25;s26;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2317169 0.0996354 0.0840315 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= 22578 NPrTT= 116094 LenC2= 18172 LenP2D= 54902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.36D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.80714996597 -1218.47206556933 0.335084396644 -1219.17756505740 -0.705499488076 -1219.29915029660 -0.121585239196 -1219.37557897554 -0.076428678938 -1219.38649966135 -0.010920685813 -1219.38780374676 -0.001304085414 -1219.38796940188 -0.000165655114 -1219.38802153660 -0.000052134727 -1219.38821204606 -0.000190509455 -1219.38822388159 -0.000011835529 -1219.38822111698 0.000002764607 -1219.38822440570 -0.000003288717 -1219.38822454948 -0.000000143781 -1219.38822455701 -0.000000007532 -1219.38822455725 -0.000000000244 -1219.38822455732 -0.000000000068 -1219.38822455734 -0.000000000013 -1219.38822456 18 1.213476233881e+03 -7.774857147583e+03 2.874103196107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 5.30D+02 1.10D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.97D+02 2.80D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 5.81D-01 5.50D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 5.39D-04 1.49D-03. 106 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 8.79D-08 1.91D-05. 11 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 7.26D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.24D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 720 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.576 0.028 289.609 22.265 0.073 246.541 494.284 0.099 508.988 95.829 0.287 549.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8997.500S 2018-02-14T01:01:12.000+01:00 -18.75955 -18.75953 -14.08002 -14.08000 -14.04871 -14.04870 -10.01873 -10.01871 -9.96785 -9.96784 -9.95783 -9.95774 -9.94965 -9.94964 -9.91062 -9.91058 -9.91001 -9.91001 -9.90012 -9.90011 -9.89965 -9.89965 -9.89916 -9.89916 -9.89836 -9.89835 -9.88868 -9.88867 -0.98702 -0.98297 -0.94164 -0.93969 -0.81879 -0.81147 -0.76759 -0.76508 -0.75551 -0.70481 -0.70188 -0.69202 -0.67346 -0.66992 -0.66596 -0.66251 -0.62830 -0.61172 -0.58293 -0.56639 -0.55010 -0.54573 -0.52613 -0.52388 -0.50740 -0.50127 -0.48363 -0.47683 -0.45277 -0.43764 -0.42704 -0.41679 -0.41652 -0.40975 -0.40870 -0.39376 -0.39151 -0.39010 -0.39004 -0.38463 -0.38164 -0.37481 -0.37384 -0.37019 -0.36920 -0.36761 -0.36731 -0.36590 -0.36568 -0.35309 -0.34904 -0.33511 -0.33509 -0.32591 -0.31777 -0.31369 -0.31358 -0.30831 -0.30405 -0.29565 -0.29510 -0.26799 -0.26133 -0.24513 -0.24476 -0.22154 -0.22150 -0.21866 -0.21736 -0.18976 -0.18718 -0.08751 -0.06804 -0.04977 -0.04668 -0.03239 -0.03220 0.00176 0.00645 0.04814 0.06472 0.07256 0.07896 0.09381 0.09481 0.10365 0.10369 0.10690 0.10771 0.11178 0.11639 0.11720 0.11802 0.12702 0.13237 0.14100 0.14290 0.14426 0.15187 0.15666 0.15851 0.16168 0.16183 0.16240 0.16764 0.17213 0.17482 0.18211 0.18477 0.18541 0.18648 0.19239 0.19415 0.20610 0.20760 0.21074 0.21392 0.22169 0.23451 0.24103 0.24259 0.24578 0.24696 0.25082 0.25150 0.25318 0.25413 0.26777 0.27001 0.27038 0.27505 0.28275 0.28569 0.29578 0.30270 0.30878 0.31151 0.31981 0.32100 0.32995 0.33495 0.33532 0.34313 0.34403 0.35093 0.35413 0.35548 0.35953 0.36769 0.36854 0.37083 0.37611 0.37884 0.38187 0.38917 0.38967 0.39195 0.39567 0.39943 0.40649 0.41851 0.41858 0.42693 0.42772 0.42968 0.43246 0.43655 0.43683 0.44689 0.44806 0.45617 0.46046 0.47842 0.49121 0.49237 0.49588 0.49843 0.50113 0.50208 0.50774 0.51345 0.51510 0.52108 0.52772 0.52897 0.54426 0.56191 0.57567 0.59527 0.60357 0.60526 0.62215 0.62747 0.63210 0.63280 0.63749 0.64476 0.65460 0.66089 0.66832 0.66864 0.67644 0.73039 0.73290 0.73851 0.76657 0.78705 0.78851 0.79615 0.80868 0.81813 0.82638 0.83189 0.86205 0.86446 0.89526 0.89770 0.91156 0.91214 0.92776 0.92880 0.94292 0.94715 0.94958 0.95704 0.97834 0.98717 0.99053 0.99787 0.99957 1.01909 1.01960 1.03370 1.03729 1.04719 1.05880 1.05911 1.06699 1.06922 1.07075 1.09594 1.10352 1.11350 1.12473 1.13186 1.13876 1.16991 1.20996 1.24529 1.25634 1.25748 1.26604 1.28706 1.29826 1.29945 1.30990 1.31635 1.38719 1.39304 1.39384 1.44245 1.45459 1.46660 1.47797 1.49773 1.54898 1.75245 1.76389 22.30011 22.30924 22.38264 22.48092 22.48936 22.51148 22.55984 22.56081 22.58250 22.58298 22.61885 22.61889 22.62108 22.63016 22.65868 22.66221 22.66320 22.66683 22.71942 22.72042 22.78781 22.78838 31.49526 31.49791 31.50858 31.51551 41.56012 41.56919 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 O O N N 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 -0.240978 -0.240933 -0.275382 -0.275470 -0.022422 -0.022537 -0.383973 -0.384365 0.248548 0.248847 0.154730 0.155008 -0.790370 -0.790530 0.412515 0.412386 -0.344525 -0.344507 -0.395271 -0.395364 -0.424592 -0.425188 -0.340173 -0.339622 0.457707 0.457793 -0.811048 -0.811065 0.277619 0.277919 0.280777 0.254660 0.222867 0.222851 0.280930 0.254637 0.296472 0.296479 0.279233 0.279229 0.230149 0.230149 0.229187 0.229166 0.231725 0.227859 0.224647 0.228317 0.224683 0.231228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.240978 -0.240933 -0.275382 -0.275470 -0.022422 -0.022537 -0.106354 -0.106446 0.248548 0.248847 0.154730 0.155008 -0.032066 -0.032112 0.412515 0.412386 -0.048053 -0.048028 -0.116038 -0.116135 -0.194443 -0.195039 -0.110986 -0.110455 0.457707 0.457793 -0.126817 -0.126838 0.00000 -2.45029257e-03 -1.16620129e+00 1.69814979e-03 3.15576354e+02 2.75858482e-02 2.89608724e+02 2.22650839e+01 7.27787887e-02 2.46540838e+02 -18.7017 -15.6582 -0.0007 -0.0003 0.0003 2.8767 5.5716 5.9533 12.9171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6522 -15.3903 12.9007 32.0450 32.6631 47.6003 56.6409 74.7918 78.0137 99.3261 104.1866 137.5598 145.3438 146.8591 147.7495 174.2608 174.4202 180.7576 261.3480 268.7254 285.5533 288.1961 297.9944 304.7842 327.2318 350.7257 356.1044 381.5335 382.5265 389.1658 400.0216 412.0012 412.1761 479.5744 514.0399 516.4320 558.0824 563.3003 563.5944 574.1583 596.6207 606.6944 610.9245 636.2049 637.1057 667.8888 722.0083 722.1253 747.9952 754.0993 784.4490 786.5108 836.1867 836.7272 837.3539 852.5052 852.6768 856.3505 898.0224 933.5891 936.8872 970.5820 971.0047 983.5619 983.6876 986.4568 986.5030 992.7673 993.0773 1012.5035 1013.5670 1030.7682 1043.3738 1047.8686 1047.9381 1051.0662 1051.5009 1085.8358 1130.1846 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