Gaussian 09 GINC-KIMIK2034 CBGUSER 000209118 EM64L-G09RevD.01 12-Nov-2017 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 340.2469999999998 0 1 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5252.inp" -scrdir="/scratch/" chk=000209118.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 000209118 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 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 R57 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 13 19 14 45 13 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 13 36 14 37 38 15 16 39 40 17 41 18 42 20 43 20 44 21 22 46 23 25 24 26 27 47 27 48 49 50 51 52 53 54 55 1.3943 1.4091 1.4342 0.9759 1.1982 1.4987 1.5025 1.5023 1.5001 1.5005 1.4967 1.5426 1.1126 1.1117 1.5396 1.1116 1.1232 1.1125 1.1111 1.1108 1.1128 1.5137 1.5402 1.1294 1.5399 1.1111 1.1107 1.4032 1.4028 1.1054 1.1037 1.3976 1.0888 1.3968 1.0957 1.3985 1.0889 1.3987 1.0894 1.408 1.4054 1.0887 1.4019 1.4898 1.4039 1.4901 1.3981 1.0882 1.3963 1.0881 1.1044 1.0968 1.0997 1.098 1.0999 1.109 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 13 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 13 5 5 5 14 14 37 10 10 15 1 1 3 2 2 2 11 11 39 12 12 17 12 12 18 15 15 20 16 16 20 1 1 21 17 17 18 19 19 23 19 19 24 21 21 27 22 22 27 21 21 21 49 49 50 22 22 22 52 52 53 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 19 45 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 13 36 13 36 36 14 37 38 37 38 38 15 16 16 3 10 10 11 39 40 39 40 40 17 41 41 18 42 42 20 43 43 20 44 44 21 22 22 18 46 46 23 25 25 24 26 26 27 47 47 27 48 48 49 50 51 50 51 51 52 53 54 53 54 54 24 55 55 119.988 110.7564 109.6842 113.6339 109.8734 109.2865 111.0912 111.0686 109.1234 108.8177 112.6778 108.6275 109.9826 107.5191 109.1705 112.8831 108.2325 109.8297 109.2564 107.3913 109.5673 112.8357 108.4078 109.5353 108.8552 107.5442 109.057 108.5314 112.8498 109.2838 109.7273 107.3235 114.4378 103.8357 111.9482 110.0524 108.7201 107.5598 107.6585 114.1323 110.0084 109.876 109.2881 105.8172 118.8657 121.3723 119.7617 122.9154 105.2763 131.7999 109.455 102.873 110.074 112.5266 112.0001 109.5303 119.972 120.4172 119.6108 120.0148 119.6519 120.3302 120.1835 119.8198 119.9967 120.1845 119.7497 120.0656 119.543 117.2445 123.0312 119.8834 120.0548 120.0617 117.5971 120.9033 121.4964 117.6074 121.6606 120.7319 120.4719 119.7077 119.8198 120.4652 119.5512 119.9826 110.2497 112.8425 111.5935 107.2944 107.1626 107.4316 111.6944 110.9736 111.8209 107.6811 107.3624 107.0722 120.8181 119.5523 119.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 19 19 13 13 45 45 45 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 13 13 36 36 4 4 12 12 36 36 5 5 5 37 37 37 38 38 38 10 10 16 16 10 10 15 15 12 12 41 41 12 12 42 42 15 15 43 43 16 16 44 44 1 1 22 22 1 1 21 21 19 19 25 25 19 19 19 23 23 23 19 19 26 26 19 19 19 24 24 24 21 21 47 47 22 22 48 48 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 13 13 19 19 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 10 21 22 11 39 40 8 28 29 8 28 29 9 30 31 9 30 31 12 13 36 12 13 36 6 32 33 6 32 33 7 34 35 7 34 35 14 37 38 14 37 38 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 15 16 15 16 15 16 1 3 1 3 1 3 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 20 43 20 43 20 44 20 44 18 46 18 46 17 46 17 46 23 25 23 25 24 26 24 26 27 47 27 47 49 50 51 49 50 51 27 48 27 48 52 53 54 52 53 54 24 55 24 55 23 55 23 55 0.5156 -178.5449 74.8475 -109.8961 -68.7058 171.4585 54.8035 -59.8718 -178.2521 62.6001 176.7172 58.3369 -60.8108 60.545 -61.9045 179.3702 -173.8603 63.6901 -55.0352 -29.2981 -149.2842 94.9787 -152.6058 87.4081 -28.3289 -60.488 61.8381 -179.1587 176.6122 -61.0617 57.9415 60.8207 179.7871 -61.3938 -176.2661 -57.2996 61.5194 -153.2616 84.4904 -34.2596 84.8712 -37.3768 -156.1268 59.8228 -64.4511 178.216 178.322 54.0482 -63.2847 -64.2532 171.4729 54.14 -60.7258 -179.2221 63.3522 63.5377 -54.9586 -172.3843 -178.9111 62.5926 -54.8332 109.3322 -70.4761 -134.2133 45.9783 -16.6454 163.5462 -100.6951 80.3628 136.3856 -42.5565 18.1005 -160.8416 177.8143 -68.4634 55.4484 -57.3428 56.3796 -179.7086 58.3527 172.0751 -64.0131 -179.864 0.165 -0.0525 179.9765 179.9245 -0.7093 0.1178 179.484 -0.0017 -179.9162 179.9695 0.055 -0.1292 179.7176 -179.4911 0.3557 -0.0092 -179.8826 179.9052 0.0318 0.0748 179.9482 -179.7716 0.1018 173.9712 -6.6802 -0.9977 178.3509 -173.9136 6.1449 1.1635 -178.778 0.3028 -179.9635 -179.0417 0.6919 -73.0843 166.9665 45.8809 106.2387 -13.7105 -134.7961 -0.638 179.7233 179.3041 -0.3346 -126.4926 113.3373 -6.1453 53.5677 -66.6024 173.915 0.1779 179.978 -179.5555 0.2446 -0.0045 -179.8044 179.6327 -0.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 19818 LenP2D= 59885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.48D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00135 0.00250 0.00340 0.00405 0.00500 0.00521 0.00719 0.00749 0.00942 0.01197 0.01377 0.01518 0.01549 0.01609 0.01648 0.01882 0.02012 0.02045 0.02078 0.02084 0.02089 0.02102 0.02107 0.02110 0.02112 0.02115 0.02120 0.02121 0.02130 0.02159 0.02176 0.02453 0.02528 0.03921 0.04152 0.04319 0.04468 0.04769 0.04799 0.05311 0.05400 0.05591 0.05658 0.05782 0.06013 0.06066 0.06235 0.06777 0.07221 0.07293 0.07366 0.07478 0.07655 0.08770 0.08822 0.08864 0.08906 0.09000 0.09090 0.09579 0.11651 0.12561 0.12676 0.13877 0.14232 0.15655 0.15750 0.15865 0.15973 0.15991 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16011 0.16041 0.16079 0.16090 0.16136 0.16689 0.18060 0.19672 0.20775 0.21119 0.21808 0.21992 0.22005 0.22089 0.22501 0.22847 0.23400 0.23622 0.24645 0.24752 0.25030 0.25336 0.25495 0.26284 0.27241 0.28196 0.28467 0.28623 0.30143 0.30606 0.30803 0.31200 0.31294 0.31884 0.32264 0.32322 0.32341 0.32408 0.32429 0.32475 0.32489 0.32517 0.32535 0.32704 0.32747 0.32782 0.33030 0.33133 0.33292 0.33323 0.33620 0.33677 0.33803 0.33970 0.34072 0.34147 0.34868 0.34881 0.34929 0.34941 0.34956 0.34999 0.35093 0.35541 0.36413 0.40446 0.41488 0.41660 0.41735 0.42040 0.43839 0.44672 0.45167 0.45299 0.45488 0.45616 0.45884 0.46021 0.46554 0.49937 0.52111 1.01020 RFO step: Lambda=-5.57196363D-08. 1 2 3 0.00145690 0.00000122 0.00000000 0.00000091 0.00000002 0.00000002 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 R57 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 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.66845 2.72683 2.78200 1.87190 2.34939 2.81103 2.81120 2.80146 2.80256 2.80494 2.79958 2.90336 2.08533 2.11509 2.90344 2.11506 2.08476 2.11524 2.09001 2.08741 2.11438 2.90302 2.91424 2.11233 2.91733 2.11197 2.09584 2.67317 2.67912 2.08279 2.09610 2.67181 2.07234 2.66722 2.07016 2.67235 2.07067 2.67577 2.07098 2.67473 2.67472 2.07093 2.67915 2.86320 2.67656 2.86495 2.66785 2.07138 2.66939 2.07123 2.09045 2.08406 2.08789 2.08435 2.09139 2.08767 2.07018 2.08944 1.90154 1.91948 1.94787 1.97626 1.91543 1.98128 1.97337 1.92603 1.90267 1.93946 1.90903 1.89789 1.88821 1.92244 1.94283 1.90242 1.89886 1.89687 1.89974 1.92644 1.95121 1.89941 1.89452 1.90357 1.88782 1.93154 1.90907 1.94113 1.90060 1.89652 1.88394 1.95463 1.93764 1.96107 1.85670 1.89259 1.85548 1.95049 1.96750 1.88448 1.89854 1.89435 1.86524 2.10511 2.08999 2.08746 2.16343 1.88734 2.23158 1.95059 1.81603 1.95198 1.94110 1.90970 1.89238 2.09957 2.08810 2.09551 2.09592 2.07064 2.11661 2.09502 2.09234 2.09582 2.09862 2.09131 2.09325 2.08587 2.03227 2.16261 2.08975 2.09629 2.09715 2.03973 2.12209 2.12137 2.04536 2.11204 2.12577 2.11310 2.07408 2.09601 2.10814 2.07764 2.09741 1.93260 1.93515 1.95051 1.88450 1.86629 1.89208 1.93421 1.94117 1.94414 1.88313 1.89403 1.86446 2.09743 2.09281 2.09293 0.05091 -3.04967 1.29049 -1.92320 -1.12121 3.06575 1.02672 -1.01134 -3.10826 1.09543 3.06331 0.96639 -1.11310 1.00688 -1.10094 3.08656 -3.08384 1.09152 -1.00416 -1.07166 3.13892 1.06359 3.03435 0.96175 -1.11358 -1.01636 1.09427 -3.10479 3.03971 -1.13285 0.95128 1.01706 3.11105 -1.09282 -3.03460 -0.94062 1.13870 -2.69883 1.43962 -0.61670 1.38768 -0.75705 -2.81338 1.02044 -1.12367 3.10635 3.11353 0.96942 -1.08374 -1.11102 3.02806 0.97490 -1.01621 -3.11526 1.11994 1.11779 -0.98126 -3.02924 -3.09927 1.08486 -0.96312 2.35271 -0.82723 -1.81060 1.29265 0.17890 -3.00104 -2.54995 0.63474 1.60255 -1.49595 -0.41217 2.77251 -3.09578 -1.07453 1.01565 -0.91228 1.10897 -3.08404 1.11112 3.13238 -1.06063 3.11003 -0.02903 0.00673 -3.13233 -3.11223 0.03646 -0.00859 3.14010 -0.00230 3.13720 3.13675 -0.00693 0.00605 -3.13984 3.14035 -0.00553 -0.00031 3.14148 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-0.00001 0.00002 0.00004 -0.00015 0.00011 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00004 0.00013 0.00000 -0.00006 0.00001 -0.00005 0.00004 0.00060 0.00061 0.00083 0.00062 0.00002 -0.00005 -0.00010 -0.00008 -0.00001 0.00000 -0.00019 -0.00013 -0.00012 0.00017 0.00012 0.00017 0.00027 0.00022 0.00027 0.00003 0.00015 0.00008 0.00002 0.00015 0.00008 0.00014 0.00015 0.00006 0.00059 0.00059 0.00051 -0.00012 -0.00015 -0.00013 -0.00072 -0.00075 -0.00073 -0.00172 -0.00181 -0.00177 -0.00128 -0.00137 -0.00133 -0.00001 0.00001 0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00012 -0.00007 -0.00010 -0.00009 -0.00005 -0.00007 -0.00010 -0.00005 -0.00008 0.00014 0.00001 0.00009 -0.00004 -0.00001 -0.00013 -0.00065 -0.00064 -0.00058 -0.00057 -0.00049 -0.00048 -0.00071 -0.00075 -0.00060 -0.00067 -0.00072 -0.00057 -0.00065 -0.00070 -0.00055 0.00002 -0.00004 0.00014 0.00009 0.00002 0.00003 -0.00010 -0.00009 -0.00008 -0.00009 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00006 0.00003 0.00006 0.00002 -0.00035 -0.00029 -0.00012 -0.00006 0.00032 0.00035 0.00010 0.00013 0.00005 0.00001 -0.00001 -0.00005 0.00252 0.00251 0.00251 0.00259 0.00257 0.00257 -0.00002 0.00004 -0.00005 0.00001 -0.00274 -0.00289 -0.00276 -0.00271 -0.00286 -0.00273 0.00003 0.00003 0.00007 0.00007 -0.00005 -0.00005 -0.00010 -0.00011 2.66853 2.72688 2.78201 1.87190 2.34942 2.81109 2.81124 2.80140 2.80263 2.80498 2.79963 2.90334 2.08532 2.11508 2.90344 2.11506 2.08476 2.11525 2.09003 2.08742 2.11438 2.90317 2.91415 2.11233 2.91729 2.11198 2.09585 2.67318 2.67907 2.08280 2.09610 2.67179 2.07233 2.66723 2.07015 2.67235 2.07067 2.67574 2.07098 2.67473 2.67473 2.07092 2.67915 2.86318 2.67653 2.86498 2.66782 2.07138 2.66939 2.07122 2.09042 2.08404 2.08791 2.08429 2.09138 2.08770 2.07018 2.08952 1.90152 1.91938 1.94794 1.97637 1.91540 1.98091 1.97328 1.92600 1.90267 1.93941 1.90899 1.89799 1.88823 1.92245 1.94283 1.90240 1.89890 1.89688 1.89971 1.92654 1.95115 1.89936 1.89450 1.90361 1.88780 1.93155 1.90904 1.94114 1.90059 1.89652 1.88397 1.95462 1.93766 1.96120 1.85659 1.89256 1.85545 1.95059 1.96745 1.88441 1.89858 1.89430 1.86526 2.10509 2.09000 2.08746 2.16334 1.88740 2.23160 1.95050 1.81596 1.95197 1.94123 1.90967 1.89245 2.09957 2.08809 2.09552 2.09592 2.07065 2.11660 2.09503 2.09236 2.09580 2.09862 2.09128 2.09328 2.08591 2.03223 2.16259 2.08974 2.09627 2.09717 2.03972 2.12208 2.12139 2.04540 2.11188 2.12589 2.11312 2.07409 2.09598 2.10811 2.07763 2.09744 1.93259 1.93513 1.95048 1.88453 1.86630 1.89210 1.93422 1.94112 1.94410 1.88326 1.89403 1.86440 2.09744 2.09276 2.09298 0.05152 -3.04906 1.29132 -1.92258 -1.12119 3.06570 1.02662 -1.01142 -3.10827 1.09543 3.06311 0.96626 -1.11322 1.00705 -1.10082 3.08674 -3.08357 1.09174 -1.00389 -1.07163 3.13907 1.06367 3.03438 0.96189 -1.11350 -1.01622 1.09442 -3.10473 3.04029 -1.13225 0.95178 1.01694 3.11090 -1.09295 -3.03533 -0.94137 1.13797 -2.70055 1.43781 -0.61847 1.38640 -0.75843 -2.81470 1.02043 -1.12366 3.10638 3.11348 0.96939 -1.08376 -1.11101 3.02808 0.97493 -1.01632 -3.11533 1.11984 1.11770 -0.98131 -3.02932 -3.09937 1.08480 -0.96321 2.35285 -0.82721 -1.81051 1.29261 0.17889 -3.00118 -2.55059 0.63410 1.60197 -1.49652 -0.41266 2.77204 -3.09649 -1.07528 1.01505 -0.91296 1.10825 -3.08461 1.11047 3.13168 -1.06118 3.11005 -0.02906 0.00687 -3.13224 -3.11221 0.03649 -0.00870 3.14000 -0.00237 3.13711 3.13673 -0.00698 0.00605 -3.13983 3.14034 -0.00553 -0.00033 3.14149 -3.13981 0.00201 -0.00151 3.13985 -3.13881 0.00254 3.06453 -0.07927 0.00095 3.14034 -3.06601 0.08172 -0.00024 -3.13570 0.00038 -3.13986 -3.13901 0.00394 -1.29309 2.89861 0.78554 1.84619 -0.24529 -2.35837 -0.00183 3.14107 3.13358 -0.00671 -3.05823 1.13003 -0.94767 0.08978 -2.00514 2.20034 -0.00240 -3.13971 3.13782 0.00051 0.00315 3.14047 -3.13976 -0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.006563 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647797e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 13 19 14 45 13 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 13 36 14 37 38 15 16 39 40 17 41 18 42 20 43 20 44 21 22 46 23 25 24 26 27 47 27 48 49 50 51 52 53 54 55 1.4121 1.443 1.4722 0.9906 1.2432 1.4875 1.4876 1.4825 1.4831 1.4843 1.4815 1.5364 1.1035 1.1193 1.5364 1.1192 1.1032 1.1193 1.106 1.1046 1.1189 1.5362 1.5421 1.1178 1.5438 1.1176 1.1091 1.4146 1.4177 1.1022 1.1092 1.4139 1.0966 1.4114 1.0955 1.4141 1.0958 1.416 1.0959 1.4154 1.4154 1.0959 1.4177 1.5151 1.4164 1.5161 1.4118 1.0961 1.4126 1.0961 1.1062 1.1028 1.1049 1.103 1.1067 1.1047 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 13 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 13 5 5 5 14 14 37 10 10 15 1 1 3 2 2 2 11 11 39 12 12 17 12 12 18 15 15 20 16 16 20 1 1 21 17 17 18 19 19 23 19 19 24 21 21 27 22 22 27 21 21 21 49 49 50 22 22 22 52 52 53 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 19 45 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 13 36 13 36 36 14 37 38 37 38 38 15 16 16 3 10 10 11 39 40 39 40 40 17 41 41 18 42 42 20 43 43 20 44 44 21 22 22 18 46 46 23 25 25 24 26 26 27 47 47 27 48 48 49 50 51 50 51 51 52 53 54 53 54 54 24 55 55 119.7163 108.9501 109.9783 111.6045 113.2313 109.7463 113.5193 113.0659 110.3532 109.0149 111.1228 109.3792 108.7409 108.1867 110.1474 111.3162 109.0009 108.7969 108.6829 108.8468 110.3768 111.7961 108.828 108.548 109.0668 108.1642 110.6691 109.3818 111.2188 108.8962 108.6624 107.9417 111.9921 111.0185 112.361 106.381 108.4372 106.311 111.7548 112.7294 107.9729 108.7784 108.5385 106.8702 120.6137 119.7474 119.6028 123.9553 108.1364 127.8603 111.7606 104.0506 111.8401 111.2167 109.4178 108.4255 120.2967 119.6391 120.064 120.0873 118.6389 121.2725 120.0359 119.8823 120.0817 120.2419 119.8231 119.9345 119.5116 116.4404 123.9082 119.7338 120.1083 120.1579 116.8679 121.5866 121.5454 117.1904 121.0109 121.7977 121.0715 118.8358 120.0927 120.7876 119.0398 120.1726 110.7298 110.8762 111.756 107.974 106.9307 108.408 110.8218 111.2208 111.3912 107.8953 108.5199 106.8259 120.1742 119.9092 119.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 19 19 13 13 45 45 45 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 13 13 36 36 4 4 12 12 36 36 5 5 5 37 37 37 38 38 38 10 10 16 16 10 10 15 15 12 12 41 41 12 12 42 42 15 15 43 43 16 16 44 44 1 1 22 22 1 1 21 21 19 19 25 25 19 19 19 23 23 23 19 19 26 26 19 19 19 24 24 24 21 21 47 47 22 22 48 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 13 13 19 19 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 3 10 21 22 11 39 40 8 28 29 8 28 29 9 30 31 9 30 31 12 13 36 12 13 36 6 32 33 6 32 33 7 34 35 7 34 35 14 37 38 14 37 38 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 15 16 15 16 15 16 1 3 1 3 1 3 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 20 43 20 43 20 44 20 44 18 46 18 46 17 46 17 46 23 25 23 25 24 26 24 26 27 47 27 47 49 50 51 49 50 51 27 48 27 48 52 53 54 52 53 54 24 55 24 55 23 55 23 2.917 -174.7332 73.9395 -110.1911 -64.2407 175.6546 58.8266 -57.9455 -178.0899 62.7638 175.5146 55.3701 -63.7762 57.6899 -63.0794 176.8471 -176.6912 62.5394 -57.5341 -61.4015 179.8468 60.9394 173.8556 55.104 -63.8035 -58.2331 62.6971 -177.8915 174.1625 -64.9073 54.5041 58.2733 178.2498 -62.6137 -173.8701 -53.8935 65.2429 -154.6313 82.4843 -35.3343 79.5085 -43.3759 -161.1945 58.4669 -64.3815 177.9809 178.392 55.5436 -62.094 -63.6566 173.495 55.8575 -58.2244 -178.4915 64.1679 64.0448 -56.2222 -173.5629 -177.5753 62.1577 -55.183 134.8006 -47.3965 -103.7396 74.0633 10.25 -171.9471 -146.1012 36.3677 91.8196 -85.7115 -23.6156 158.8533 -177.3752 -61.5659 58.1927 -52.27 63.5392 -176.7022 63.6626 179.4719 -60.7695 178.1917 -1.6632 0.3857 -179.4693 -178.3177 2.0891 -0.4925 179.9144 -0.1316 179.7484 179.7227 -0.3973 0.3464 -179.8994 179.9286 -0.3171 -0.0178 179.9936 -179.8975 0.1139 -0.09 179.8986 -179.844 0.1446 175.6045 -4.5256 0.0615 179.9315 -175.6878 4.6619 -0.0195 -179.6697 0.0187 -179.9013 -179.8513 0.2287 -74.2329 165.9345 44.8641 105.631 -14.2016 -135.272 -0.104 179.9674 179.5434 -0.3852 -175.0664 64.9118 -54.1397 5.2996 -114.7222 126.2263 -0.139 -179.8941 179.78 0.0249 0.1832 179.9383 -179.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2469999999998 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2054814 0.1235808 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-0.00001 0.00042 0.00271 0.00040 0.00040 0.00277 -0.00098 -0.00021 -0.00063 0.00021 -0.00365 0.00310 0.00860 0.00214 -0.00067 0.01073 0.00160 0.00732 -0.03657 -0.05460 -0.03722 -0.01850 0.02352 0.04482 0.00105 -0.00203 0.02483 -0.00336 0.03217 -0.01041 0.00150 0.01690 -0.01475 -0.00810 0.03137 0.05301 -0.06641 -0.06459 -0.00584 0.06424 0.03800 -0.02504 -0.00446 -0.07832 -0.02128 0.01094 0.07498 0.01216 0.11297 -0.06032 0.02721 -0.00340 -0.00082 -0.00148 -0.00027 0.00538 0.00011 0.00009 -0.00071 0.00254 -0.00030 0.00009 -0.00379 -0.00141 0.00579 -0.00593 -0.00340 0.06023 -0.01783 0.03343 0.07398 0.12291 0.21757 -0.25289 0.16804 0.08149 0.37971 -0.31760 -0.25764 -0.27170 -0.15057 -0.48071 -0.06007 -0.15780 0.08625 0.02115 0.14978 -0.16215 -0.65477 -0.07140 -0.28400 0.31300 -0.19328 -0.10831 -0.17322 -0.03830 0.09483 0.32128 -0.12549 -0.14544 0.05998 -0.08631 0.23627 -0.19702 0.06570 -0.05940 0.32493 -0.17821 -0.23973 -0.06525 -0.05953 -0.19227 0.25277 -0.39960 0.13587 0.08005 -0.00634 -0.42040 0.00118 0.52742 -0.05111 0.26843 0.05466 -0.11034 -0.12178 -0.01672 0.28457 0.16202 -0.03127 -0.09094 0.07417 0.12527 -0.20211 -0.02623 0.17237 -1.44874 -0.96148 0.12332 0.28397 0.40824 -0.02752 -1.36742 -0.72710 -1.79699 -0.53600 0.97306 -0.05340 0.22813 0.45065 -0.29173 -0.30527 0.02477 0.13850 0.16154 0.06063 -0.25570 -0.53588 -0.18164 0.06705 0.05360 0.15001 0.15007 0.19035 -0.23560 -0.08546 0.67192 0.39991 0.18949 -0.36432 -0.10383 0.16285 0.05190 0.20933 0.70317 -0.06182 -0.83135 -0.09772 -1.05096 0.27521 0.07726 -1.58020 2.06644 1.05898 -0.73574 1.02014 -0.01595 -0.36744 1.47662 -0.05864 -0.23209 0.38702 -0.51520 0.12894 0.32853 -0.14445 -0.10340 0.71262 -0.17309 0.17808 -0.18377 -0.17581 -0.17587 -0.32692 -0.07170 0.07144 0.50691 0.15678 -0.03356 0.56217 -0.79778 0.08324 0.38482 0.22425 -0.59186 0.27549 0.06253 0.07523 -0.05104 0.08365 0.01706 0.07465 0.17195 -0.31566 -0.48320 -0.14652 -0.37075 -0.24495 0.38589 -0.08282 -0.04520 0.03681 -0.00407 1.74620 1.15968 1.78402 0.60715 2.10412 0.78000 -0.79897 0.33439 -0.35726 0.25430 0.75510 -0.36328 0.15761 1.07582 -0.16465 0.11392 0.03469 0.17422 -0.08565 0.52110 2.99324 0.09838 -0.06709 -0.03522 0.21873 0.15507 -0.38531 -0.06000 -0.30574 -0.04579 0.00509 -0.00992 0.00868 0.00603 -0.14814 -0.01872 0.01611 0.00312 0.00105 0.00918 0.00598 -0.02875 -0.00457 -0.06254 -0.00882 0.01617 0.03970 -0.01118 -0.01783 -0.00112 -0.03726 -0.00451 0.00551 -0.00087 -0.02144 -0.02303 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 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 55 H 1S 2S 1 0.4512 2.0118 -0.9424 2.2670 -154.5733 -153.2285 -162.4416 15.2837 4.3996 -2.2859 2.1745 3.5193 -5.6938 15.2837 4.3996 -2.2859 -58.7601 74.0257 -6.7590 -102.3918 86.4182 29.6733 6.8084 27.5440 8.8593 0.1379 -9237.0144 -5840.9645 -646.1008 738.4209 214.0635 397.1016 -65.2144 86.7444 -50.3867 -3297.0915 -1918.5770 -1100.8901 -99.7525 -3.7473 -39.6473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2473446 0.1030972 0.0779637 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= 309 309 309 309 309 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 19591 LenP2D= 59118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 307 307 307 307 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.20940107114 -1188.23709798955 -0.027696918416 -1188.51133647955 -0.274238489997 -1187.65050425224 0.860832227306 -1188.61710549423 -0.966601241985 -1188.69134618118 -0.074240686948 -1188.69464749534 -0.003301314166 -1188.69482672385 -0.000179228506 -1188.69486441036 -0.000037686507 -1188.69489707645 -0.000032666096 -1188.69491125365 -0.000014177196 -1188.69490690585 0.000004347799 -1188.69491191549 -0.000005009638 -1188.69491209667 -0.000000181180 -1188.69491209994 -0.000000003272 -1188.69491210022 -0.000000000281 -1188.69491210021 0.000000000008 -1188.69491210 17 1.183717311960e+03 -7.742026525653e+03 2.883521496078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 1.77521728e-01 7.91514413e-01 -3.70769453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 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 1 1 0.000793487 -0.005298953 -0.015177673 0.016329540 -0.024106095 0.003962620 -0.019452329 0.010332337 0.065892258 0.011575613 0.002174529 -0.013361020 -0.002064499 -0.000144761 0.020390549 -0.000182798 0.000460828 0.012764609 -0.007549936 -0.007462205 0.012445334 0.000275296 0.003096890 -0.011341049 0.003414282 0.002388166 -0.011639489 -0.004319259 0.000919971 0.003745162 -0.005328085 0.004242311 -0.015668053 0.000531846 -0.010473205 -0.005379386 0.021703621 -0.001277803 -0.063473538 -0.002814340 -0.001931123 0.003147935 0.000136696 -0.001265067 -0.004072927 -0.000515951 -0.005583345 0.012275277 0.001328468 0.006998828 -0.008585954 -0.001046413 0.002902082 0.009184412 -0.007744957 -0.009423175 0.001475171 -0.000355811 0.011009545 0.001216798 -0.000545074 0.000199025 -0.000398973 -0.002141730 0.001711784 -0.001414057 -0.004045025 0.001543632 0.000817855 -0.000229721 -0.004160038 0.001330118 0.000169155 0.013306208 -0.000036400 0.015249162 0.000616640 -0.001914140 -0.009480141 -0.008051857 0.002427830 0.001071023 -0.005069192 -0.003714190 0.001009581 -0.001528958 -0.002498132 0.001415957 0.003407993 -0.001526762 0.014230725 0.011288875 -0.002001049 -0.002143106 -0.002251613 0.001688700 -0.002082443 -0.001904092 -0.000877712 -0.000728323 0.002812048 0.001048380 0.000215298 0.001843284 0.003365157 0.003137070 0.000809588 0.010487913 -0.002573286 -0.001904547 0.000399473 -0.001788264 0.001474563 -0.003340769 -0.003421146 0.005239230 -0.000634584 -0.006203809 0.005246562 -0.001490708 0.000368876 -0.003049741 -0.004328095 0.000165186 0.001251770 -0.001519107 0.000455106 0.003100685 -0.003619982 -0.000470767 0.001667999 0.003953015 0.008046639 0.007882228 0.002850625 -0.000167693 0.004976648 0.000503435 -0.004309422 0.002855486 -0.000105881 0.001387388 -0.005379927 0.000652164 0.000747713 0.001679552 0.000366063 -0.004377755 -0.001407618 -0.000227610 0.002604858 0.002114878 -0.002552854 -0.000067267 -0.004376660 -0.002349814 0.001359423 -0.002300770 0.003588762 -0.008076584 -0.008494363 0.002730175 -0.003496072 -0.002709053 0.000540117 0.065892258 0.009520588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.72175251511 -1188.72184758295 -0.000095067834 -1188.72184605110 0.000001531849 -1188.72185032827 -0.000004277173 -1188.72225892317 -0.000408594899 -1188.72226677045 -0.000007847275 -1188.72226143881 0.000005331635 -1188.72226743570 -0.000005996887 -1188.72226767318 -0.000000237484 -1188.72226767358 -0.000000000403 -1188.72226767376 -0.000000000177 -1188.72226767390 -0.000000000136 -1188.72226767 12 1.182767528394e+03 -7.684175871845e+03 2.855143148294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.923351 -9.920315 -9.920185 -9.920085 -9.919577 -9.918580 -9.918350 -9.918144 -9.912537 -9.912135 -9.911867 -9.910831 -9.906135 -9.905082 -9.904029 -9.903330 -9.894189 -9.886619 -1.016009 -0.944560 -0.922300 -0.864964 -0.830288 -0.783998 -0.781180 -0.719505 -0.713210 -0.693197 -0.688297 -0.679430 -0.675750 -0.651801 -0.629733 -0.614484 -0.599153 -0.583806 -0.565338 -0.552459 -0.547191 -0.529816 -0.526784 -0.504860 -0.491523 -0.470767 -0.460029 -0.451120 -0.446147 -0.438364 -0.432179 -0.426568 -0.418321 -0.414783 -0.406458 -0.403695 -0.400472 -0.389707 -0.382817 -0.381478 -0.376978 -0.375240 -0.373959 -0.367292 -0.364089 -0.361451 -0.357909 -0.350142 -0.346830 -0.342368 -0.332069 -0.330066 -0.324770 -0.320917 -0.314131 -0.309636 -0.308012 -0.305599 -0.303143 -0.298911 -0.296994 -0.292030 -0.268867 -0.268345 -0.242933 -0.231322 -0.224366 -0.217425 -0.214866 -0.212220 -0.175490 -0.167278 -0.067562 -0.043560 -0.035991 -0.032983 -0.030458 0.035215 0.054345 0.074495 0.077791 0.082035 0.090252 0.091283 0.094493 0.099438 0.104105 0.108005 0.108659 0.117260 0.121408 0.126259 0.129390 0.132728 0.135505 0.136123 0.138266 0.141120 0.144532 0.146839 0.151165 0.152218 0.155445 0.159210 0.163303 0.166667 0.169111 0.170450 0.173091 0.176771 0.178316 0.181179 0.187583 0.189016 0.192576 0.198150 0.206492 0.208923 0.215127 0.219433 0.220855 0.226130 0.230669 0.236465 0.238213 0.243429 0.249802 0.252762 0.253029 0.255543 0.260963 0.267220 0.275183 0.287693 0.292344 0.299356 0.302728 0.305857 0.312132 0.314763 0.322537 0.326683 0.333002 0.342185 0.347438 0.350858 0.353236 0.356029 0.356968 0.362790 0.365505 0.369430 0.372865 0.373329 0.377970 0.380192 0.386724 0.390017 0.390433 0.398738 0.402716 0.408755 0.412380 0.415030 0.423968 0.427097 0.428131 0.434815 0.436598 0.446823 0.449174 0.450254 0.458210 0.462338 0.474013 0.478773 0.484818 0.495740 0.505415 0.511300 0.526354 0.533143 0.541730 0.553713 0.559376 0.563424 0.576674 0.582519 0.593098 0.599680 0.606697 0.619152 0.620359 0.629800 0.637235 0.653616 0.659208 0.672327 0.678005 0.691681 0.698990 0.706249 0.723575 0.741399 0.756892 0.764428 0.781733 0.796029 0.804593 0.827448 0.831606 0.846143 0.854994 0.861914 0.877482 0.886356 0.894058 0.903404 0.911180 0.915901 0.919872 0.928193 0.934184 0.950993 0.957629 0.970972 0.974065 0.990465 0.994206 1.008467 1.013713 1.022766 1.033468 1.039582 1.047016 1.068142 1.076887 1.082730 1.090964 1.100579 1.104169 1.105013 1.115608 1.126925 1.145073 1.151633 1.155531 1.166562 1.169337 1.178916 1.196928 1.215282 1.218929 1.229529 1.237997 1.249512 1.256638 1.274939 1.295176 1.315072 1.344076 1.348132 1.375160 1.442399 1.457805 1.506397 1.537248 1.549449 1.633107 1.674276 1.766044 1.815485 22.304878 22.324701 22.462995 22.492843 22.543556 22.546954 22.554371 22.557019 22.585946 22.594396 22.609522 22.627048 22.637740 22.643709 22.652658 22.675607 22.677818 22.686258 22.691334 22.701653 22.777768 22.794895 31.538012 31.567179 41.479327 41.548152 41.580588 29.114744 29.116003 29.119261 22.048447 22.049378 15.955801 15.954842 15.956132 15.959587 15.954336 15.957733 15.955025 15.957590 15.955129 15.956916 15.957298 15.956917 15.955665 15.955907 15.955079 15.955791 15.954182 15.955721 15.955123 15.955075 15.956001 15.955354 2.495348 2.803993 2.540929 1.673821 1.791483 1.544045 1.520273 1.570291 1.507045 1.474114 1.632307 1.605308 1.613642 1.638312 1.576070 1.514040 1.659524 1.451218 1.692905 1.439681 1.512382 1.504158 1.477792 1.547941 1.330947 1.062067 1.355386 1.341118 1.399599 1.344530 1.353329 1.317226 1.234457 1.357260 1.737278 1.203516 1.455811 1.331034 1.346191 1.415563 1.272198 1.251529 1.334287 1.407818 1.033852 1.236928 1.082403 1.442434 1.259136 1.674149 1.338390 1.257124 1.112938 1.334133 1.481820 1.349276 1.340548 1.240557 1.352633 1.473260 1.508782 1.613493 2.041594 2.127824 1.979386 1.173178 1.507565 2.241069 1.188388 1.522497 1.684632 1.668972 1.957229 1.379930 1.512230 1.475678 1.788002 1.522254 1.960710 1.514945 1.428680 1.276611 1.237366 1.641371 1.564940 1.190053 1.187254 1.333821 1.290322 1.495867 1.296821 1.381244 1.204306 1.487899 1.145495 1.168764 1.211157 1.381915 1.363769 1.199058 1.468273 1.252599 1.266946 1.355058 1.532335 1.272233 1.176807 1.140664 1.448204 1.474567 1.375953 1.534093 1.303486 1.323303 1.394425 1.540405 1.543819 1.339888 1.440008 1.351186 1.247077 1.424497 1.425022 1.556393 1.579704 1.240016 1.486689 1.613132 1.387326 1.440250 1.380992 1.512891 1.586114 1.783951 1.649978 1.616919 1.363492 1.577134 1.695171 1.690145 1.714609 1.476556 1.542522 1.614848 2.016258 1.840082 2.071088 1.677102 1.847695 1.713851 1.778835 1.954298 2.071217 2.224660 1.758929 1.983085 1.774562 1.897749 1.747054 1.687107 1.873861 2.051842 1.948892 2.039602 2.135200 2.040313 1.939569 1.963120 2.055795 2.092674 1.908275 1.666948 1.937164 2.161527 2.282111 2.137503 2.117468 2.405859 2.205065 2.110535 1.889774 2.253051 2.252884 2.099669 2.016902 2.180963 1.946542 1.979728 2.108492 2.070793 2.393742 2.906906 2.885104 2.335817 2.340830 2.369701 2.105253 2.159025 2.084790 2.518913 2.297101 2.378667 2.648946 2.434792 2.439739 2.433454 2.482662 2.551766 2.444302 2.466431 2.721326 2.927034 2.850293 2.772911 2.853356 2.824378 2.956013 2.659653 2.791457 2.928332 2.843038 2.883575 2.914710 2.949859 2.947424 2.884631 2.956920 2.960378 2.925234 2.941919 2.882055 2.626933 2.841327 2.986602 2.892815 2.805516 2.673491 2.723455 2.766424 2.695780 2.656113 2.651296 2.654437 2.744249 2.722046 2.625318 2.674626 2.891565 2.727632 2.829110 2.748228 2.744993 2.731751 2.761386 2.859248 2.866634 2.687782 2.933772 2.748907 2.851534 2.757293 2.897266 2.832196 2.991800 3.249083 3.171710 3.156631 3.955699 4.424343 4.123703 5.195619 5.422022 57.409094 57.407568 57.402518 57.405745 57.403771 57.408882 57.407195 57.405001 57.413426 57.410488 57.378916 57.400061 57.390270 57.394982 57.394667 57.394157 57.395121 57.391663 57.390758 57.395452 57.383239 57.384257 80.072762 80.071392 105.852082 105.845188 105.837375 1.182767528394D+03 PT21117.500S 2017-11-12T17:39:09.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|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|55 H 1S|2S 1.13230 0.85932 0.94234 0.89940 1.12988 1.13422 1.19525 0.32145 0.30367 0.38713 1.13229 0.85956 0.94339 0.89022 1.00922 1.14462 1.30896 0.23292 0.40285 0.50810 1.13244 0.85918 0.97436 0.83471 1.15905 1.17073 1.08759 0.34214 0.38284 0.21097 1.15951 0.83070 0.83644 0.79707 0.88546 0.92119 1.16830 0.08675 0.08543 0.34441 1.15953 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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 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-1.79179891e-01 9.95295716e-01 -8.48170512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4554 2.5298 -2.1558 3.3548 -155.4664 -153.4035 -162.7850 14.9205 -5.8661 6.5229 1.7519 3.8148 -5.5667 14.9205 -5.8661 6.5229 -74.4044 72.7620 -5.1636 -115.5525 115.7842 -19.7297 -12.3843 32.3154 -15.0311 15.5569 -11509.6546 -4749.7599 -817.0512 1204.1187 -781.5395 338.7769 32.0947 -201.3696 -57.5838 -3309.0906 -2296.0683 -946.1318 141.2265 -70.8267 24.3984 0 -1188.7222677 5.902E-9 1.432E-5 1.3025038,2.8361968,-4.1387006,11.0930573,-4.3612674,4.8495944 C01 [X(C22H28N2O3)] -0.1791799 0.9952957 -0.8481705 @ -0.000017240 -0.000044774 -0.000021646 -0.000000721 0.000016469 0.000019668 -0.000006776 -0.000001666 -0.000001520 -0.000022352 -0.000001902 0.000010294 -0.000014847 -0.000014056 -0.000023901 0.000027839 0.000004536 -0.000009918 0.000025232 -0.000005117 -0.000007005 -0.000004422 0.000013708 0.000010885 -0.000004966 -0.000000440 0.000007437 -0.000016851 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-0.000003007 0.000004225 0.000004265 0.000001013 -0.000001079 -0.000003095 0.000008139 -0.000007232 0.000003715 0.000002678 0.000006828 0.000005852 -0.000000201 -0.000000499 0.000000483 -0.000005120 0.000003853 -0.000000957 0.000001725 0.000001435 -0.000000117 -0.000001317 -0.000003160 -0.000001991 0.000001011 -0.000006930 -0.000003804 -0.000000652 -0.000001478 -0.000006010 -0.000002456 -0.000003754 -0.000002131 0.000002422 0.000005550 0.000000729 0.000003176 -0.000004623 -0.000016195 0.000004345 -0.000007202 0.000000304 -0.000009251 0.000005905 -0.000007988 0.000003757 0.000019725 0.000012602 0.000009114 0.000014439 0.000008471 0.000006500 0.000009643 0.000006270 -0.000002276 0.000006150 -0.000002668 340.2469999999998 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209118 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6578.inp" -scrdir="/scratch/" chk=000209118-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 000209118 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 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| 0.000281 0.000059 0.078905 0.023345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2457.5429218302 326 760 326 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 55 55 55 1.00e+00 60 F C22H28N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:25,26,20,17,18,27,23,24,15,16,8,9,6,7,11,14,21,22,12,10,19,13,5,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,21.3,22.3,26.1/rA:55OOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s1s3s10;s2s11;s12;s12;s15;s16;s1;s17s18;s19;s19;s21;s22;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s15;s16;s17;s18;s2;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2473446 0.1030973 0.0779637 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= 23871 NPrTT= 120946 LenC2= 19591 LenP2D= 59118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.24301296824 -1188.39455451874 -0.151541550498 -1188.45628462366 -0.061730104927 -1187.78991484090 0.666369782767 -1188.66670162642 -0.876786785525 -1188.71574479221 -0.049043165786 -1188.72161468008 -0.005869887875 -1188.72183502000 -0.000220339921 -1188.72188574416 -0.000050724160 -1188.72189388650 -0.000008142335 -1188.72226385607 -0.000369969570 -1188.72227506300 -0.000011206932 -1188.72227428652 0.000000776483 -1188.72227521494 -0.000000928423 -1188.72227522938 -0.000000014439 -1188.72227523072 -0.000000001343 -1188.72227523092 -0.000000000201 -1188.72227523105 -0.000000000122 -1188.72227523 18 1.182767553888e+03 -7.684175811861e+03 2.855143060912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.39D+02 6.99D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.48D+02 2.35D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.12D-01 5.01D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.90D-04 8.30D-04. 96 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.87D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.94D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.21D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.019 2.548 289.870 -4.832 -11.453 195.039 418.581 10.467 497.945 -3.861 -28.512 413.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11074.700S 2017-11-12T18:25:34.000+01:00 -18.81383 -18.76861 -18.75709 -13.99901 -13.99134 -10.03628 -9.95981 -9.95352 -9.93824 -9.92335 -9.92031 -9.92019 -9.92009 -9.91958 -9.91858 -9.91835 -9.91815 -9.91254 -9.91214 -9.91187 -9.91083 -9.90614 -9.90508 -9.90403 -9.90333 -9.89419 -9.88662 -1.01601 -0.94456 -0.92230 -0.86497 -0.83029 -0.78400 -0.78118 -0.71951 -0.71321 -0.69320 -0.68830 -0.67943 -0.67575 -0.65180 -0.62973 -0.61448 -0.59915 -0.58381 -0.56534 -0.55246 -0.54719 -0.52982 -0.52678 -0.50486 -0.49152 -0.47077 -0.46003 -0.45112 -0.44615 -0.43836 -0.43218 -0.42657 -0.41832 -0.41478 -0.40646 -0.40370 -0.40047 -0.38971 -0.38282 -0.38148 -0.37698 -0.37524 -0.37396 -0.36729 -0.36409 -0.36145 -0.35791 -0.35014 -0.34683 -0.34237 -0.33207 -0.33007 -0.32477 -0.32092 -0.31413 -0.30964 -0.30801 -0.30560 -0.30314 -0.29891 -0.29699 -0.29203 -0.26887 -0.26835 -0.24293 -0.23132 -0.22436 -0.21742 -0.21487 -0.21222 -0.17549 -0.16728 -0.06756 -0.04356 -0.03599 -0.03298 -0.03046 0.03522 0.05435 0.07450 0.07778 0.08203 0.09025 0.09128 0.09449 0.09943 0.10411 0.10801 0.10866 0.11726 0.12141 0.12626 0.12939 0.13273 0.13551 0.13612 0.13827 0.14112 0.14453 0.14684 0.15116 0.15222 0.15545 0.15921 0.16331 0.16667 0.16911 0.17045 0.17309 0.17678 0.17832 0.18118 0.18759 0.18902 0.19258 0.19815 0.20650 0.20892 0.21513 0.21943 0.22086 0.22613 0.23066 0.23647 0.23822 0.24342 0.24981 0.25276 0.25304 0.25554 0.26097 0.26722 0.27518 0.28769 0.29235 0.29935 0.30272 0.30585 0.31214 0.31476 0.32253 0.32667 0.33300 0.34218 0.34744 0.35086 0.35323 0.35603 0.35696 0.36280 0.36551 0.36944 0.37287 0.37333 0.37797 0.38020 0.38672 0.39002 0.39043 0.39875 0.40272 0.40877 0.41238 0.41503 0.42396 0.42710 0.42814 0.43481 0.43660 0.44681 0.44916 0.45027 0.45821 0.46234 0.47402 0.47877 0.48479 0.49575 0.50540 0.51129 0.52636 0.53313 0.54173 0.55372 0.55936 0.56342 0.57668 0.58252 0.59311 0.59969 0.60670 0.61916 0.62037 0.62982 0.63725 0.65362 0.65921 0.67234 0.67800 0.69169 0.69899 0.70625 0.72357 0.74139 0.75688 0.76443 0.78174 0.79603 0.80460 0.82747 0.83159 0.84614 0.85499 0.86192 0.87748 0.88636 0.89406 0.90340 0.91118 0.91590 0.91987 0.92819 0.93418 0.95099 0.95763 0.97098 0.97406 0.99047 0.99419 1.00847 1.01371 1.02276 1.03347 1.03958 1.04701 1.06814 1.07689 1.08273 1.09096 1.10057 1.10416 1.10501 1.11560 1.12692 1.14508 1.15164 1.15552 1.16656 1.16933 1.17892 1.19692 1.21528 1.21893 1.22952 1.23799 1.24951 1.25664 1.27493 1.29516 1.31507 1.34408 1.34814 1.37518 1.44241 1.45781 1.50640 1.53724 1.54944 1.63310 1.67428 1.76607 1.81549 22.30488 22.32470 22.46299 22.49284 22.54355 22.54695 22.55437 22.55701 22.58594 22.59440 22.60952 22.62705 22.63774 22.64371 22.65265 22.67561 22.67782 22.68626 22.69133 22.70165 22.77777 22.79489 31.53801 31.56718 41.47933 41.54815 41.58059 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 55 O 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 H H -0.304141 -0.437605 -0.175370 -0.126558 -0.085152 -0.361940 -0.358515 -0.394346 -0.388260 -0.241754 -0.330721 0.414901 0.115862 -0.334948 -0.430985 -0.354117 -0.228685 -0.233184 0.117190 -0.241097 0.352073 0.332560 -0.410086 -0.412299 -0.815999 -0.801744 -0.226793 0.230008 0.191190 0.184778 0.230310 0.193003 0.205478 0.201249 0.200770 0.240767 0.204552 0.189497 0.217241 0.202512 0.240609 0.280105 0.227323 0.227498 0.331952 0.229391 0.234799 0.235044 0.264594 0.223230 0.247925 0.222720 0.237625 0.241909 0.225633 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 O 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 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159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0526 21.6338 26.3660 36.6588 44.6743 52.6903 58.3722 66.0073 68.7244 76.0348 87.7255 99.6267 125.3250 144.2508 153.3484 161.2418 197.4389 214.7679 224.4844 236.8528 254.4668 270.3581 291.9462 301.5095 306.5424 310.6493 322.9604 339.2621 354.5252 378.1553 404.1008 411.3924 466.6726 473.0976 482.1341 504.0095 513.2085 518.5854 531.0072 543.1925 590.7962 613.0089 625.7936 667.9901 676.8709 693.1126 706.0656 748.9078 769.6208 778.0713 785.2205 791.0355 806.8085 834.7078 840.1964 851.5749 858.6773 894.8275 897.3360 920.7501 933.7530 950.8367 972.9863 975.4257 983.6162 985.5695 989.7642 1000.1252 1003.2176 1022.1273 1026.3848 1042.5040 1044.9734 1045.5575 1047.0374 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