Gaussian 09 GINC-KIMIK2030 CBGUSER 000065966 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 378.2933999999997 0 1 AuxInfo=1/0/N:17,18,28,26,27,14,24,25,16,22,20,12,19,23,21,11,13,15,8,9,10,7,4,3,5,6,2,1/E:(1,2)(4,5)(7,8)(25,26)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1/rA:51SOOO1O1O1NCCCC3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s3s8;s2s9;s8;s7;s2s11;s12;s4s7;s14s15;s10;s10;s11;s13;s1s19;s20s21;s1;s23;s23;s24;s25;s26s27;s8;s9;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23055.inp" -scrdir="/scratch/" chk=000065966.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065966 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 5 6 21 23 10 13 9 44 15 8 12 15 9 11 29 10 30 17 18 13 19 14 31 32 20 16 33 34 16 35 36 37 38 39 40 41 42 21 43 22 45 22 46 24 25 26 47 27 48 28 49 28 50 51 1.4573 1.4563 1.746 1.7727 1.4392 1.3696 1.4259 0.9724 1.2218 1.4469 1.4436 1.3929 1.5333 1.5083 1.0978 1.5412 1.0955 1.5391 1.5394 1.4009 1.405 1.5156 1.0913 1.0946 1.3991 1.5239 1.0974 1.0935 1.5108 1.0925 1.0945 1.0948 1.0962 1.0964 1.0948 1.0964 1.0946 1.3958 1.0874 1.3929 1.0871 1.3914 1.0862 1.3817 1.3816 1.3949 1.0855 1.3949 1.0854 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 21 10 9 8 8 12 7 7 7 9 9 11 3 3 3 8 8 10 2 2 2 9 9 17 8 8 13 7 7 7 14 14 31 2 2 11 12 12 12 16 16 33 4 4 7 14 14 14 15 15 35 10 10 10 37 37 38 10 10 10 40 40 41 11 11 21 13 13 22 1 1 19 20 20 21 1 1 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 21 23 21 23 23 13 44 12 15 15 9 11 29 11 29 29 8 10 30 10 30 30 9 17 18 17 18 18 13 19 19 14 31 32 31 32 32 11 20 20 16 33 34 33 34 34 7 16 16 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 45 45 19 22 22 21 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 119.7694 109.1016 104.9863 106.3534 107.7481 108.4921 116.6014 107.3532 121.5895 125.4242 112.6928 109.4326 111.9046 107.486 110.9787 109.0442 107.8827 109.4125 109.9838 107.2224 111.5877 111.0545 107.4707 110.8851 105.4872 109.2354 109.4666 113.6476 107.7524 120.8815 120.6442 118.4475 103.1166 112.9751 109.2616 111.2739 110.5618 109.5064 124.005 115.4572 120.5358 103.8976 109.7355 112.9385 109.3299 112.9587 107.9082 128.2853 124.7013 106.9658 103.3557 111.8914 111.4297 111.073 108.7062 110.1737 112.0976 110.7881 110.8156 108.477 108.2938 106.1455 111.798 110.5005 112.0602 108.2203 108.1435 105.8646 120.8953 119.191 119.9118 120.2466 120.3406 119.4092 120.0013 120.0052 119.9934 119.8245 118.8472 121.3282 119.0385 119.0388 121.9228 119.0369 121.9911 118.97 119.0403 122.1429 118.814 120.0014 120.0016 119.9969 120.0003 120.0118 119.9877 119.9983 119.9994 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 5 5 6 6 23 23 5 5 6 6 21 21 13 13 13 10 10 44 44 44 12 12 12 15 15 15 8 8 8 15 15 15 8 8 12 12 7 7 7 11 11 11 29 29 29 7 7 9 9 29 29 3 3 3 8 8 8 30 30 30 2 2 2 9 9 9 18 18 18 2 2 2 9 9 9 17 17 17 8 8 19 19 8 8 13 13 7 7 7 31 31 31 32 32 32 2 2 11 11 12 12 12 33 33 33 34 34 34 4 4 4 7 7 7 11 11 43 43 13 13 45 45 1 1 19 19 1 1 25 25 1 1 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 21 21 21 21 21 21 23 23 23 23 23 23 10 10 10 13 13 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 19 22 19 22 19 22 24 25 24 25 24 25 9 17 18 11 20 8 10 30 9 11 29 9 11 29 14 31 32 14 31 32 4 16 4 16 3 10 30 3 10 30 3 10 30 13 19 13 19 13 19 2 17 18 2 17 18 2 17 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 20 2 20 21 43 21 43 16 33 34 16 33 34 16 33 34 22 45 22 45 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 1 22 1 22 21 46 21 46 20 46 20 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 156.2584 -23.8549 25.776 -154.3373 -89.8896 89.9971 -153.4653 26.5343 -24.7569 155.2427 90.0001 -90.0003 45.0114 163.4266 -80.9926 -16.4142 164.1097 57.851 -179.2441 -62.6817 -68.296 55.1427 173.4154 118.3908 -118.1705 0.1022 165.9946 45.7672 -76.3964 -19.9086 -140.136 97.7004 -2.8196 174.7389 -176.6478 0.9107 -73.0381 165.0154 45.129 162.9782 41.0317 -78.8547 44.2751 -77.6714 162.4422 -135.6802 46.2317 -13.1178 168.7941 106.2834 -71.8046 -179.7833 64.2404 -56.2775 -58.1669 -174.1432 65.3388 63.8099 -52.1664 -172.6843 177.8673 -60.8005 56.7504 -62.7727 58.5595 176.1104 61.2734 -177.3943 -59.8435 -175.377 -54.7765 63.0259 60.2224 -179.177 -61.3746 -61.2563 59.3443 177.1466 -0.4782 178.9725 177.651 -2.8983 -179.6428 -0.1421 2.2234 -178.2759 30.2091 -86.601 152.9641 151.5964 34.7864 -85.6486 -86.4815 156.7084 36.2735 -178.7146 0.593 1.7897 -178.9026 -29.8005 -149.3826 86.7699 87.2926 -32.2895 -156.1371 -152.5422 87.8757 -35.9718 -163.9378 -43.7948 77.5824 18.3932 138.5362 -100.0866 179.4693 -0.4175 -0.0279 -179.9146 0.0716 179.9383 -179.2425 0.6242 179.3622 -0.5011 -0.7511 179.3856 179.9979 -0.5239 -0.0017 179.4765 -179.9979 0.6172 0.0017 -179.3832 0.0026 179.8506 -179.4915 0.3565 -0.0026 -179.8406 179.403 -0.435 -0.0036 179.922 -179.8516 0.074 0.0036 -179.922 179.8416 -0.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 120951 LenC2= 20251 LenP2D= 61640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.01D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00204 0.00240 0.00261 0.00635 0.00836 0.00918 0.00953 0.01172 0.01310 0.01429 0.01711 0.01742 0.01763 0.01964 0.02067 0.02143 0.02144 0.02156 0.02158 0.02159 0.02162 0.02172 0.02192 0.02205 0.02246 0.02248 0.02294 0.02322 0.02648 0.03474 0.03947 0.04239 0.04387 0.04700 0.05232 0.05343 0.05389 0.05432 0.05556 0.05679 0.05706 0.05903 0.05948 0.06071 0.06788 0.06934 0.07115 0.07566 0.07590 0.08362 0.08452 0.08781 0.10121 0.10176 0.10602 0.11123 0.13217 0.13346 0.15202 0.15699 0.15862 0.15921 0.15964 0.15984 0.15997 0.15998 0.15999 0.16002 0.16007 0.16027 0.16105 0.16175 0.16423 0.17450 0.17842 0.18515 0.19001 0.19768 0.21665 0.21949 0.22001 0.22012 0.22403 0.23100 0.23376 0.23515 0.24184 0.24552 0.24862 0.25340 0.25473 0.25594 0.28169 0.28212 0.28619 0.29177 0.29534 0.29698 0.29887 0.30621 0.31313 0.33975 0.34054 0.34072 0.34097 0.34143 0.34247 0.34262 0.34297 0.34325 0.34363 0.34405 0.34512 0.34600 0.34646 0.35114 0.35157 0.35191 0.35262 0.35267 0.35268 0.35325 0.35349 0.36124 0.36419 0.38170 0.40202 0.41801 0.41853 0.42571 0.43012 0.44274 0.44587 0.46076 0.46182 0.46481 0.46778 0.47134 0.47792 0.48566 0.48984 0.50123 0.51056 0.56467 0.91579 0.92821 RFO step: Lambda=-1.14454084D-07. 1 2 3 0.00178877 0.00000176 0.00000000 0.00000098 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 3.09523 3.09928 3.56379 3.59582 2.87387 2.63124 2.75441 1.90306 2.40994 2.81441 2.80415 2.61372 2.93952 2.88043 2.10025 2.93567 2.10357 2.88977 2.90738 2.69351 2.67191 2.94479 2.08784 2.09023 2.68214 2.93375 2.08599 2.08210 2.88635 2.08038 2.09102 2.08318 2.08619 2.08526 2.08367 2.08447 2.08694 2.64503 2.07228 2.65601 2.06664 2.65897 2.06869 2.65226 2.65200 2.67380 2.07010 2.67365 2.06941 2.67486 2.06953 2.67475 2.06920 2.07013 2.15941 1.86216 1.86142 1.86053 1.85204 1.84759 2.03040 1.91871 2.19220 2.10807 1.98134 1.92101 1.95010 1.83791 1.97025 1.86552 1.91238 1.94124 1.87483 1.91989 1.96259 1.88860 1.87563 1.86959 1.82156 1.90084 1.93133 1.97158 1.96022 2.10651 2.10917 2.06738 1.80139 1.93242 1.93597 1.96614 1.95253 1.87616 2.14158 2.02958 2.11201 1.82719 1.91684 1.94704 1.91501 1.97275 1.88465 2.16538 2.22671 1.89097 1.80541 1.98884 1.95941 1.92895 1.90075 1.87893 1.90500 1.93068 1.92899 1.89599 1.90900 1.89378 1.90038 1.92031 1.96023 1.90461 1.88960 1.88784 2.08040 2.10825 2.09415 2.09829 2.06599 2.11859 2.06319 2.06780 2.15072 2.05639 2.12438 2.10130 2.05481 2.06226 2.16447 2.05246 2.09609 2.13387 2.05186 2.10230 2.12853 2.09597 2.09047 2.09664 2.09669 2.08924 2.09719 2.10446 2.08957 2.08902 2.71479 -0.37029 0.37661 -2.70847 -1.59023 1.60787 -2.65907 0.42344 -0.32731 2.75520 1.64544 -1.55523 0.90910 2.95783 -1.22862 -0.39727 2.74141 0.33821 2.49279 -1.75399 -1.67075 0.53275 2.60757 1.40663 -2.67305 -0.59824 2.90217 0.79415 -1.28728 -0.17926 -2.28728 1.91448 -0.07254 3.08516 3.01212 -0.11337 -1.34108 2.83851 0.76960 2.75002 0.64643 -1.42249 0.64620 -1.45739 2.75688 -2.27798 0.88079 -0.10167 3.05710 1.97516 -1.14925 3.11313 1.13778 -1.07703 -1.02861 -3.00397 1.06440 1.04790 -0.92746 3.14092 -3.05927 -0.97409 1.12372 -1.05357 1.03161 3.12943 1.16751 -3.03049 -0.93268 3.10694 -1.08963 1.01433 1.03196 3.11857 -1.06066 -1.16746 0.91915 3.02311 -0.03606 3.10857 3.08875 -0.04980 -3.10562 0.06561 0.05278 -3.05917 0.38831 -1.66653 2.52767 2.47321 0.41837 -1.67061 -1.69402 2.53432 0.44535 -3.11750 -0.00248 0.02124 3.13625 -0.45223 -2.54727 1.59412 1.60386 -0.49118 -2.63298 -2.57479 1.61336 -0.52844 -2.76822 -0.63274 1.42789 0.35654 2.49202 -1.73054 -3.11124 -0.02903 0.00095 3.08316 0.00417 3.09529 -3.11003 -0.01891 3.08188 -0.00994 -0.00018 -3.09200 3.10871 0.00833 0.02996 -3.07042 -3.11029 -0.00187 -0.03179 3.07663 -0.00702 -3.13294 3.09241 -0.03351 0.01070 3.13987 -3.09719 0.03198 -0.01231 -3.13606 3.11355 -0.01020 0.01042 3.13417 -3.11870 0.00506 0.00006 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00005 0.00000 -0.00015 -0.00004 -0.00004 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 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-0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00030 -0.00012 -0.00019 -0.00001 -0.00035 -0.00017 -0.00046 -0.00063 -0.00053 -0.00070 -0.00040 -0.00056 0.00159 0.00161 0.00161 -0.00175 -0.00150 0.00316 0.00303 0.00305 0.00024 0.00052 0.00026 -0.00082 -0.00054 -0.00079 -0.00074 -0.00060 -0.00068 0.00025 0.00038 0.00030 0.00036 0.00032 -0.00059 -0.00062 -0.00168 -0.00146 -0.00160 -0.00168 -0.00146 -0.00160 -0.00153 -0.00131 -0.00145 0.00121 0.00099 0.00144 0.00122 0.00131 0.00109 0.00045 0.00057 0.00059 0.00015 0.00028 0.00030 0.00037 0.00050 0.00052 0.00045 0.00047 0.00047 0.00021 0.00023 0.00023 0.00022 0.00024 0.00024 0.00057 0.00053 0.00070 0.00071 0.00066 0.00084 0.00061 0.00057 0.00074 0.00019 -0.00008 0.00040 0.00013 0.00006 -0.00021 -0.00015 -0.00043 0.00026 0.00050 0.00044 0.00025 0.00050 0.00044 0.00025 0.00050 0.00043 -0.00028 -0.00020 -0.00003 0.00004 -0.00060 -0.00084 -0.00093 -0.00090 -0.00114 -0.00123 -0.00083 -0.00107 -0.00117 0.00070 0.00089 0.00099 0.00074 0.00093 0.00102 0.00026 0.00006 0.00053 0.00033 -0.00006 -0.00005 -0.00014 -0.00013 -0.00014 -0.00015 0.00005 0.00004 -0.00018 -0.00019 0.00000 -0.00001 0.00019 0.00018 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 3.09530 3.09925 3.56390 3.59582 2.87399 2.63136 2.75456 1.90290 2.40967 2.81428 2.80398 2.61389 2.93961 2.88049 2.10028 2.93555 2.10357 2.88973 2.90734 2.69339 2.67193 2.94484 2.08787 2.09024 2.68208 2.93365 2.08603 2.08208 2.88655 2.08036 2.09106 2.08319 2.08618 2.08526 2.08367 2.08448 2.08691 2.64504 2.07227 2.65604 2.06664 2.65896 2.06870 2.65228 2.65200 2.67379 2.07009 2.67365 2.06940 2.67485 2.06953 2.67475 2.06920 2.07013 2.15938 1.86205 1.86133 1.86054 1.85209 1.84781 2.03014 1.91862 2.19191 2.10825 1.98140 1.92118 1.94984 1.83803 1.97051 1.86537 1.91221 1.94102 1.87475 1.91999 1.96264 1.88874 1.87564 1.86936 1.82150 1.90109 1.93147 1.97156 1.96014 2.10653 2.10905 2.06749 1.80137 1.93248 1.93596 1.96600 1.95259 1.87620 2.14133 2.02980 2.11205 1.82713 1.91665 1.94722 1.91490 1.97284 1.88471 2.16544 2.22688 1.89074 1.80534 1.98895 1.95927 1.92914 1.90055 1.87901 1.90503 1.93069 1.92899 1.89598 1.90896 1.89377 1.90027 1.92032 1.96033 1.90463 1.88951 1.88793 2.08028 2.10817 2.09436 2.09819 2.06612 2.11856 2.06330 2.06766 2.15073 2.05646 2.12435 2.10126 2.05482 2.06224 2.16447 2.05247 2.09610 2.13385 2.05185 2.10230 2.12854 2.09596 2.09046 2.09665 2.09671 2.08924 2.09718 2.10446 2.08958 2.08901 2.71449 -0.37041 0.37642 -2.70848 -1.59058 1.60770 -2.65954 0.42281 -0.32784 2.75451 1.64504 -1.55580 0.91069 2.95944 -1.22701 -0.39902 2.73991 0.34137 2.49582 -1.75094 -1.67051 0.53327 2.60783 1.40581 -2.67359 -0.59904 2.90143 0.79355 -1.28796 -0.17901 -2.28689 1.91478 -0.07218 3.08548 3.01153 -0.11399 -1.34276 2.83705 0.76800 2.74835 0.64497 -1.42408 0.64467 -1.45870 2.75543 -2.27677 0.88179 -0.10023 3.05832 1.97647 -1.14816 3.11358 1.13835 -1.07644 -1.02846 -3.00369 1.06470 1.04827 -0.92696 3.14143 -3.05882 -0.97362 1.12419 -1.05336 1.03185 3.12966 1.16773 -3.03025 -0.93244 3.10751 -1.08911 1.01502 1.03266 3.11923 -1.05982 -1.16685 0.91971 3.02385 -0.03588 3.10850 3.08915 -0.04966 -3.10556 0.06540 0.05263 -3.05960 0.38857 -1.66603 2.52811 2.47347 0.41887 -1.67017 -1.69377 2.53482 0.44578 -3.11778 -0.00269 0.02121 3.13629 -0.45282 -2.54811 1.59318 1.60296 -0.49232 -2.63421 -2.57562 1.61228 -0.52961 -2.76752 -0.63184 1.42888 0.35727 2.49295 -1.72951 -3.11098 -0.02897 0.00148 3.08349 0.00411 3.09524 -3.11017 -0.01904 3.08174 -0.01009 -0.00013 -3.09196 3.10853 0.00814 0.02996 -3.07043 -3.11010 -0.00169 -0.03178 3.07663 -0.00704 -3.13296 3.09239 -0.03352 0.01070 3.13988 -3.09718 0.03200 -0.01228 -3.13604 3.11358 -0.01018 0.01039 3.13416 -3.11873 0.00504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000014 0.008102 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438069e-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 1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 5 6 21 23 10 13 9 44 15 8 12 15 9 11 29 10 30 17 18 13 19 14 31 32 20 16 33 34 16 35 36 37 38 39 40 41 42 21 43 22 45 22 46 24 25 26 47 27 48 28 49 28 50 51 1.6379 1.6401 1.8859 1.9028 1.5208 1.3924 1.4576 1.0071 1.2753 1.4893 1.4839 1.3831 1.5555 1.5243 1.1114 1.5535 1.1132 1.5292 1.5385 1.4253 1.4139 1.5583 1.1048 1.1061 1.4193 1.5525 1.1039 1.1018 1.5274 1.1009 1.1065 1.1024 1.104 1.1035 1.1026 1.1031 1.1044 1.3997 1.0966 1.4055 1.0936 1.4071 1.0947 1.4035 1.4034 1.4149 1.0954 1.4148 1.0951 1.4155 1.0952 1.4154 1.095 1.0955 -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 = -0.0002|-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 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 5 5 5 6 6 21 10 9 8 8 12 7 7 7 9 9 11 3 3 3 8 8 10 2 2 2 9 9 17 8 8 13 7 7 7 14 14 31 2 2 11 12 12 12 16 16 33 4 4 7 14 14 14 15 15 35 10 10 10 37 37 38 10 10 10 40 40 41 11 11 21 13 13 22 1 1 19 20 20 21 1 1 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 21 23 21 23 23 13 44 12 15 15 9 11 29 11 29 29 8 10 30 10 30 30 9 17 18 17 18 18 13 19 19 14 31 32 31 32 32 11 20 20 16 33 34 33 34 34 7 16 16 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 45 45 19 22 22 21 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 123.7251 106.6939 106.6515 106.6003 106.1143 105.859 116.3335 109.9339 125.604 120.7838 113.5222 110.0657 111.7323 105.3045 112.8873 106.8862 109.5712 111.2248 107.4198 110.0016 112.4482 108.2087 107.4658 107.1196 104.3678 108.91 110.6571 112.9634 112.3123 120.6943 120.8467 118.4519 103.2119 110.7193 110.9229 112.6516 111.8717 107.4959 122.7038 116.2866 121.0094 104.6904 109.8266 111.5571 109.7219 113.0302 107.9825 124.067 127.5808 108.3448 103.4421 113.9523 112.2658 110.5208 108.9051 107.6546 109.1484 110.6198 110.523 108.6321 109.3775 108.5055 108.884 110.0257 112.313 109.126 108.2664 108.1653 119.1981 120.7939 119.9862 120.2233 118.3726 121.3861 118.212 118.4759 123.2273 117.8225 121.7181 120.3958 117.7319 118.1589 124.0151 117.5974 120.097 122.2615 117.563 120.453 121.9557 120.09 119.7753 120.1285 120.1317 119.7046 120.1599 120.5768 119.7233 119.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 5 5 6 6 23 23 5 5 6 6 21 21 13 13 13 10 10 44 44 44 12 12 12 15 15 15 8 8 8 15 15 15 8 8 12 12 7 7 7 11 11 11 29 29 29 7 7 9 9 29 29 3 3 3 8 8 8 30 30 30 2 2 2 9 9 9 18 18 18 2 2 2 9 9 9 17 17 17 8 8 19 19 8 8 13 13 7 7 7 31 31 31 32 32 32 2 2 11 11 12 12 12 33 33 33 34 34 34 4 4 4 7 7 7 11 11 43 43 13 13 45 45 1 1 19 19 1 1 25 25 1 1 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 21 21 21 21 21 21 23 23 23 23 23 23 10 10 10 13 13 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 19 22 19 22 19 22 24 25 24 25 24 25 9 17 18 11 20 8 10 30 9 11 29 9 11 29 14 31 32 14 31 32 4 16 4 16 3 10 30 3 10 30 3 10 30 13 19 13 19 13 19 2 17 18 2 17 18 2 17 18 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 20 2 20 21 43 21 43 16 33 34 16 33 34 16 33 34 22 45 22 45 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 1 22 1 22 21 46 21 46 20 46 20 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 155.5461 -21.2162 21.5784 -155.184 -91.1136 92.1241 -152.3537 24.2614 -18.7536 157.8614 94.2766 -89.1083 52.0874 169.4711 -70.3949 -22.7621 157.0712 19.3782 142.8263 -100.4964 -95.7269 30.5246 149.4025 80.5938 -153.1547 -34.2768 166.2822 45.5015 -73.7557 -10.2707 -131.0514 109.6914 -4.1563 176.7665 172.5816 -6.4956 -76.8381 162.6348 44.0949 157.5646 37.0375 -81.5024 37.0247 -83.5023 157.9578 -130.5187 50.4658 -5.8254 175.1591 113.1682 -65.8474 178.3695 65.1898 -61.7094 -58.9353 -172.1149 60.9858 60.0402 -53.1395 179.9613 -175.2835 -55.8112 64.3846 -60.3652 59.1071 179.3029 66.8933 -173.6343 -53.4386 178.0146 -62.4314 58.1166 59.1267 178.6807 -60.7714 -66.8907 52.6633 173.2112 -2.0663 178.1081 176.9724 -2.8533 -177.939 3.7594 3.0238 -175.2778 22.2485 -95.4853 144.8251 141.7046 23.9707 -95.7189 -97.06 145.2061 25.5165 -178.6195 -0.1423 1.2168 179.694 -25.9108 -145.9478 91.3361 91.8945 -28.1425 -150.8586 -147.5244 92.4387 -30.2775 -158.6074 -36.2532 81.8122 20.428 142.7822 -99.1524 -178.2609 -1.6633 0.0547 176.6523 0.2388 177.347 -178.1917 -1.0835 176.5788 -0.5693 -0.0103 -177.1584 178.1161 0.4773 1.7167 -175.9221 -178.2066 -0.1072 -1.8215 176.2779 -0.4024 -179.504 177.1818 -1.9198 0.6128 179.9013 -177.4561 1.8323 -0.7053 -179.6831 178.3932 -0.5846 0.5968 179.5749 -178.6884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2933999999997 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0.22350 -1.82250 1.06374 0.44645 0.18070 0.03765 0.02494 0.00294 0.00479 0.07660 -0.02000 -0.00027 -0.18015 -0.07581 0.05399 0.00572 -0.01659 -0.08092 -0.11005 -0.00492 -0.04772 0.02165 0.00492 -0.00224 0.01769 -0.01425 -0.00516 0.01660 0.00574 -0.00327 -0.00913 0.00602 -0.02703 0.01577 0.00006 0.00026 0.00002 0.00369 -0.00157 -0.00227 -0.03491 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.8123 2.4826 -9.1070 9.4742 -171.6198 -161.8578 -189.3602 12.5964 -13.8463 -6.3819 2.6594 12.4215 -15.0809 12.5964 -13.8463 -6.3819 16.3112 50.3424 -76.4074 -12.6783 21.8943 -126.2174 -17.4204 -3.2390 -59.6485 48.5299 -10059.3997 -3720.6444 -1633.7944 232.6639 -508.1871 74.5112 23.9289 -167.5784 -11.1459 -2257.6843 -1959.9934 -999.8170 2.5600 -58.4538 95.1588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2933999999997 AuxInfo=1/0/N:17,18,28,26,27,14,24,25,16,22,20,12,19,23,21,11,13,15,8,9,10,7,4,3,5,6,2,1/E:(1,2)(4,5)(7,8)(25,26)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1/rA:51SOOO1O1O1NCCCC3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s3s8;s2s9;s8;s7;s2s11;s12;s4s7;s14s15;s10;s10;s11;s13;s1s19;s20s21;s1;s23;s23;s24;s25;s26s27;s8;s9;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2518037 0.1076323 0.0879835 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= 323 323 323 323 323 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 120951 LenC2= 19977 LenP2D= 60414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 323 323 323 323 323 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1640.27865393258 -1640.15387735360 0.124776578982 -1640.81243269772 -0.658555344117 -1640.79372190512 0.018710792599 -1640.99058704118 -0.196865136059 -1641.07168132003 -0.081094278849 -1641.07403566492 -0.002354344892 -1641.07524801433 -0.001212349407 -1641.07533818502 -0.000090170693 -1641.07534200931 -0.000003824289 -1641.07544687391 -0.000104864597 -1641.07545530285 -0.000008428945 -1641.07545041154 0.000004891313 -1641.07545637273 -0.000005961190 -1641.07545656366 -0.000000190931 -1641.07545656642 -0.000000002761 -1641.07545656668 -0.000000000261 -1641.07545656669 -0.000000000011 -1641.07545656666 0.000000000029 -1641.07545657 19 1.636950468335e+03 -9.715303177334e+03 3.502122857010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19570941e-01 9.76730153e-01 -3.58295189e+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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024424981 0.024637502 -0.095306336 0.006099040 -0.009484196 -0.014319496 -0.024887045 -0.008600734 0.006410135 -0.023413766 -0.008531908 0.051779621 0.077969253 -0.158953226 0.029720312 -0.027662429 0.119311414 0.133380782 -0.011158260 0.000865247 0.009159697 0.002664127 -0.007017225 -0.000657786 0.008360863 -0.007970421 0.002612293 -0.049245695 0.003709326 0.004298525 0.007345373 0.003515786 0.007825193 0.010909910 -0.001937059 -0.011051920 0.008583515 -0.007986331 -0.001356704 0.001685069 0.014389039 -0.009897209 0.017344248 0.005786700 -0.029304235 -0.001278550 0.007449391 -0.008455494 0.003042496 -0.001662173 -0.005333846 0.005320118 0.000462554 0.005920325 -0.001707022 0.005311873 -0.000846250 0.007752023 -0.008627410 -0.001297006 -0.040724732 -0.001820248 -0.022803115 0.002614128 -0.012221756 -0.007712793 0.004939787 0.012952347 -0.021596245 -0.005764809 0.017979192 0.002960586 0.007150137 -0.016149009 -0.009224607 0.000770308 0.011316989 -0.001079900 0.006842141 -0.004820219 -0.006951824 0.006967311 0.005638853 -0.008156640 -0.006081470 0.004263937 0.005669800 0.009473374 -0.001961766 -0.010237003 -0.001789580 -0.006302047 -0.005541672 0.008513156 -0.005351604 -0.004949492 -0.004025260 0.002329738 -0.003157193 0.003907800 0.001114681 -0.004246637 0.000669119 0.004957007 0.005879085 0.006012637 0.003095095 0.004619925 -0.001565303 0.003863544 0.003220433 0.002081961 0.003665801 -0.005562310 0.000230600 -0.005489917 0.002665932 -0.002683408 0.004440441 -0.000654117 -0.001298772 -0.004617228 -0.003976937 0.004832335 0.002997936 0.005832674 0.001120082 0.004803723 0.004496033 0.000718459 0.017032468 0.002466209 -0.004177452 -0.002864551 -0.002312482 0.006032804 -0.003051609 0.002274135 -0.003828999 0.000289681 0.007589604 -0.001376206 -0.006337258 0.005061754 0.000061864 0.006199447 0.000063615 0.003374643 -0.003612093 -0.003505793 0.003705055 0.002990281 -0.004411625 0.158953226 0.024357083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1641.16690423789 -1641.16692002065 -0.000015782763 -1641.16691843582 0.000001584832 -1641.16692026258 -0.000001826760 -1641.16692027312 -0.000000010541 -1641.16692029382 -0.000000020704 -1641.16692029814 -0.000000004314 -1641.16692029826 -0.000000000128 -1641.16692029821 0.000000000053 -1641.16692030 9 1.634108091435e+03 -9.566339652930e+03 3.429805715807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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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-0.226420 -0.218284 -0.212354 -0.087417 -0.075300 -0.066664 -0.065812 -0.062944 -0.046276 -0.005582 0.002970 0.008846 0.035066 0.050623 0.053700 0.061168 0.065877 0.071643 0.078458 0.087860 0.095774 0.098828 0.103663 0.106282 0.109314 0.110285 0.115566 0.118438 0.124034 0.124842 0.127431 0.129021 0.136359 0.140836 0.145944 0.147291 0.154742 0.157946 0.163515 0.166312 0.172436 0.179834 0.181793 0.187817 0.190315 0.199433 0.200283 0.203213 0.206611 0.209579 0.218187 0.223874 0.228894 0.234451 0.240050 0.243824 0.244720 0.249300 0.250580 0.259447 0.266105 0.268222 0.270279 0.274229 0.285642 0.295787 0.298800 0.299649 0.308919 0.311923 0.319086 0.320811 0.323129 0.328646 0.331950 0.338234 0.344235 0.347979 0.352457 0.355331 0.360522 0.362335 0.363865 0.366859 0.372816 0.374863 0.380866 0.383277 0.385300 0.391421 0.397686 0.404399 0.407682 0.409426 0.417023 0.423377 0.430555 0.445018 0.445070 0.451529 0.452017 0.460817 0.466059 0.472638 0.475609 0.479030 0.489234 0.498547 0.506080 0.519305 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2.070646 1.224650 1.155433 1.275404 2.169616 2.209491 2.330546 2.080550 2.186493 2.090597 2.199208 2.051852 1.964984 1.391765 2.043648 1.944130 2.117429 2.100510 2.639619 2.611689 2.800754 2.340019 1.377653 1.501733 1.633590 1.368043 1.498601 1.596221 1.338472 1.517888 1.547833 1.315903 1.298173 1.280240 1.192928 1.340327 1.212006 1.324150 1.415156 1.460043 1.457356 1.276631 1.738672 1.599348 1.512552 1.563015 1.479160 1.316388 1.286977 1.454009 1.200170 1.433946 1.153945 1.621516 1.142567 1.267318 1.266287 1.475608 1.446650 1.582886 1.303162 1.630744 1.526798 1.669383 1.567544 1.629329 1.988786 1.313705 1.605821 1.565142 1.674708 1.606473 1.439756 1.601332 1.595390 1.690828 1.702569 1.656123 1.596687 1.642476 1.665483 1.594262 1.487618 1.815689 1.787817 2.034854 1.772739 1.851179 1.813262 1.753338 1.785327 2.025357 1.812709 1.889485 2.090385 2.068046 1.964315 2.221712 2.086631 2.310394 2.188896 2.224570 1.909255 1.993532 2.157709 2.195117 1.757076 1.860038 1.892331 2.047378 1.982149 2.130363 2.043636 2.026462 2.357976 2.226644 2.193130 2.432264 2.313459 2.094723 1.799717 1.974363 2.163556 2.201133 2.502876 2.377841 2.850040 3.006041 2.453106 2.150783 2.587488 2.062032 2.092963 2.080090 1.995699 2.395779 2.514096 2.641950 2.608601 2.533686 2.451578 2.527764 2.444078 2.516829 2.522272 2.632168 2.571231 2.586237 2.691170 2.694657 2.661204 2.843238 2.781839 2.727529 2.867499 2.851411 2.958958 2.861874 2.941073 2.958484 2.811527 2.848179 2.826610 2.928802 3.053623 2.930363 2.896288 3.046050 3.147663 3.052401 2.814476 2.953467 2.948158 2.821003 2.955293 2.723010 2.843046 2.736985 2.759294 2.816889 2.841539 2.779835 2.697833 2.757570 2.889061 2.762822 2.816857 2.742618 2.995896 2.891111 2.798165 2.764053 2.720166 3.114296 2.946318 2.804187 3.079002 2.929726 3.052142 3.951872 3.702117 3.048751 3.926631 4.069512 3.814809 5.153195 5.091408 5.445380 13.874785 13.811326 13.877310 29.816265 57.408381 57.406519 57.407748 57.417313 57.409271 57.409403 57.406639 57.409509 57.407424 57.396763 57.405237 57.401274 57.378665 57.385902 57.395833 57.395628 57.390234 57.391885 57.395102 57.382743 57.386188 80.073333 105.855381 105.852896 105.844562 105.844727 105.840339 495.502358 1.634108091435D+03 PT30225.400S 2017-05-31T04:35:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74088 1.22760 0.97483 1.00607 1.13681 0.47143 1.80014 1.80042 1.80004 0.20791 0.20718 0.20821 0.75800 0.76063 0.74853 0.44443 0.27005 0.42262 1.13227 0.85934 0.94150 0.91239 0.98576 1.23007 1.24623 0.13520 0.38765 0.40743 1.13226 0.85950 0.94037 0.91420 1.12714 1.01058 1.33333 0.38453 0.21654 0.49601 1.13244 0.85924 0.97235 0.83417 1.06210 1.28752 1.05936 0.35044 0.42050 0.21833 1.13252 0.85909 0.95336 1.02712 1.18011 1.02320 1.21080 0.40703 0.30976 0.46254 1.13251 0.85910 0.95329 1.02764 1.24463 1.10929 1.06102 0.45107 0.38028 0.34547 1.15916 0.83103 0.81827 0.69134 1.13302 0.97542 0.99599 0.37381 0.11962 0.07902 1.17421 0.81389 0.72491 0.61291 0.89681 0.79466 0.96369 0.10235 0.00823 0.19867 1.17433 0.81396 0.73579 0.58582 0.79072 0.87008 0.92654 0.06781 0.09499 0.10451 1.17443 0.81387 0.74641 0.46133 0.77135 0.84095 0.91173 -0.06109 0.01348 0.00737 1.17424 0.81383 0.74573 0.37199 0.90978 0.88821 0.84248 -0.07992 -0.10579 0.10341 1.17422 0.81422 0.73269 0.61943 0.92954 0.91228 0.83700 0.18875 0.07230 0.09649 1.17436 0.81375 0.77388 0.31880 0.82154 0.93875 0.81401 -0.01914 0.05575 0.17426 1.17421 0.81424 0.72447 0.61242 0.93979 0.86373 0.89105 0.27166 0.06993 0.10341 1.17449 0.81408 0.79261 0.22091 0.77644 0.87580 0.86401 0.14400 0.11055 0.07689 1.17418 0.81417 0.72557 0.63493 0.93059 0.91890 0.86639 0.23306 0.19163 0.05498 1.17420 0.81420 0.72574 0.70429 0.90560 0.93444 0.89174 0.19543 0.22643 0.18203 1.17418 0.81425 0.72434 0.69965 0.93491 0.92832 0.87421 0.23760 0.21396 0.14521 1.17432 0.81383 0.74772 0.58744 0.90268 0.92681 0.80443 -0.00070 0.23473 0.18138 1.17429 0.81402 0.74868 0.55441 0.90805 0.91493 0.82786 0.02176 0.19052 0.21757 1.17419 0.81380 0.73632 0.56983 0.86587 0.93375 0.88206 -0.02261 0.07520 0.16361 1.17435 0.81398 0.75342 0.54543 0.93465 0.90481 0.78990 0.08291 0.09675 0.12426 1.17426 0.81383 0.74535 0.51814 0.85467 0.93801 0.87027 0.13041 -0.01273 0.04231 1.17434 0.81402 0.75503 0.52140 0.84197 0.92649 0.86817 0.18798 0.03231 0.14565 1.17435 0.81402 0.75594 0.52144 0.82007 0.97113 0.84381 0.09616 0.21612 0.03581 1.17438 0.81412 0.75738 0.50708 0.82639 0.95049 0.84829 0.10472 0.15756 0.07068 1.17438 0.81411 0.75783 0.50786 0.83465 0.92979 0.86020 0.18183 -0.00788 0.15572 1.17440 0.81412 0.75985 0.51913 0.82854 0.92893 0.86128 0.17748 0.00372 0.16239 0.50690 0.15528 0.52430 0.25323 0.52239 0.24457 0.51988 0.23391 0.51780 0.25179 0.51708 0.24216 0.51362 0.22568 0.51291 0.23522 0.50986 0.23902 0.51419 0.26889 0.51211 0.25380 0.50883 0.23270 0.51127 0.25552 0.51647 0.24717 0.51204 0.19378 0.49381 0.14603 0.51361 0.21866 0.51329 0.20901 0.51383 0.20891 0.51299 0.20728 0.51916 0.23864 0.51874 0.23680 0.51915 0.23786 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 S O O O O O N 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 1.014211 -0.237847 -0.414458 -0.196455 -0.565517 -0.564306 -0.176682 -0.290329 -0.164555 0.320159 0.336029 -0.376931 0.134037 -0.464917 0.150207 -0.544406 -0.754095 -0.746627 -0.372644 -0.372105 -0.192013 -0.220457 -0.074537 -0.267356 -0.248848 -0.211081 -0.208505 -0.229829 0.337822 0.222471 0.233043 0.246212 0.230405 0.240760 0.260695 0.251863 0.251127 0.216924 0.234091 0.258466 0.233219 0.236357 0.294173 0.360157 0.267725 0.277704 0.277264 0.279730 0.242202 0.244455 0.242993 0.00000 -18.74946 -14.05645 -10.01778 -9.99014 -9.97840 -9.97364 -9.96645 -9.96405 -9.96096 -9.95833 -9.94707 -9.94209 -9.94208 -9.94187 -9.94067 -9.93895 -9.93823 -9.93757 -9.93094 -9.93077 -9.92793 -9.89230 -9.88854 -7.88381 -5.90368 -5.90171 -5.90091 -0.98330 -0.97161 -0.96332 -0.92385 -0.88901 -0.87308 -0.81395 -0.81156 -0.76843 -0.74397 -0.72557 -0.71772 -0.70879 -0.70316 -0.67613 -0.66855 -0.64060 -0.63215 -0.60690 -0.58719 -0.57954 -0.57753 -0.57174 -0.54970 -0.52188 -0.51023 -0.50168 -0.48636 -0.48107 -0.46378 -0.46167 -0.45409 -0.44063 -0.43759 -0.43489 -0.43135 -0.42007 -0.41829 -0.41565 -0.40762 -0.40383 -0.39731 -0.39402 -0.39156 -0.38751 -0.38244 -0.37148 -0.36972 -0.35835 -0.35564 -0.35143 -0.34826 -0.34635 -0.34147 -0.34093 -0.33718 -0.33562 -0.33057 -0.32193 -0.31214 -0.30114 -0.29103 -0.28212 -0.26281 -0.25857 -0.25598 -0.24854 -0.23649 -0.23573 -0.23449 -0.23111 -0.22642 -0.21828 -0.21235 -0.08742 -0.07530 -0.06666 -0.06581 -0.06294 -0.04628 -0.00558 0.00297 0.00885 0.03507 0.05062 0.05370 0.06117 0.06588 0.07164 0.07846 0.08786 0.09577 0.09883 0.10366 0.10628 0.10931 0.11029 0.11557 0.11844 0.12403 0.12484 0.12743 0.12902 0.13636 0.14084 0.14594 0.14729 0.15474 0.15795 0.16352 0.16631 0.17244 0.17983 0.18179 0.18782 0.19031 0.19943 0.20028 0.20321 0.20661 0.20958 0.21819 0.22387 0.22889 0.23445 0.24005 0.24382 0.24472 0.24930 0.25058 0.25945 0.26610 0.26822 0.27028 0.27423 0.28564 0.29579 0.29880 0.29965 0.30892 0.31192 0.31909 0.32081 0.32313 0.32865 0.33195 0.33823 0.34423 0.34798 0.35246 0.35533 0.36052 0.36233 0.36387 0.36686 0.37282 0.37486 0.38087 0.38328 0.38530 0.39142 0.39769 0.40440 0.40768 0.40943 0.41702 0.42338 0.43055 0.44502 0.44507 0.45153 0.45202 0.46082 0.46606 0.47264 0.47561 0.47903 0.48923 0.49855 0.50608 0.51930 0.53545 0.54392 0.55361 0.55801 0.56861 0.57286 0.58247 0.58411 0.59183 0.60028 0.61018 0.61438 0.62796 0.63394 0.64304 0.65567 0.67954 0.68102 0.68822 0.69985 0.70879 0.71199 0.72835 0.74570 0.75672 0.77457 0.78788 0.79519 0.79762 0.80842 0.83016 0.83808 0.85124 0.86012 0.86754 0.87575 0.88029 0.89646 0.90437 0.90880 0.91866 0.93513 0.95008 0.95370 0.95824 0.96609 0.97643 0.97847 0.98818 0.99720 1.01366 1.01738 1.02326 1.05019 1.05334 1.06322 1.07404 1.08147 1.09212 1.11123 1.11991 1.12570 1.13824 1.13879 1.14500 1.14977 1.15824 1.16948 1.18249 1.18824 1.20627 1.21361 1.23511 1.23650 1.27775 1.29599 1.30706 1.34398 1.35762 1.39864 1.42820 1.44001 1.46866 1.47938 1.52742 1.55092 1.67514 1.78652 1.81708 5.06866 5.11933 5.18190 7.47053 22.25261 22.30753 22.39744 22.49422 22.50304 22.51653 22.52594 22.54404 22.56947 22.58596 22.60822 22.61440 22.63306 22.63899 22.64412 22.64694 22.65139 22.68618 22.70689 22.74125 22.77529 31.49743 41.44150 41.45059 41.54302 41.56571 41.57625 191.73077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.29183 -18.80328 -18.75899 -18.75899 -18.75803 -18.74946 -14.05645 -10.01778 -9.99014 -9.97840 -9.97364 -9.96645 -9.96405 -9.96096 -9.95833 -9.94707 -9.94209 -9.94208 -9.94187 -9.94067 -9.93895 -9.93823 -9.93757 -9.93094 -9.93077 -9.92793 -9.89230 -9.88854 -7.88381 -5.90368 -5.90171 -5.90091 -0.98330 -0.97161 -0.96332 -0.92385 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74101 1.22740 0.97775 1.00497 1.11994 0.66556 1.79780 1.79679 1.79719 0.20921 0.20808 0.20911 0.70983 0.70838 0.70146 0.47795 0.32114 0.46454 1.13238 0.85927 0.94677 0.92413 0.96307 1.24481 1.20882 0.16555 0.41827 0.40196 1.13229 0.85951 0.93722 0.92087 1.09480 1.13276 1.22675 0.39603 0.35214 0.41632 1.13249 0.85924 0.96594 0.87543 1.03170 1.29721 1.05809 0.28363 0.45453 0.34299 1.13286 0.85891 0.97859 1.01576 1.17981 0.86980 1.21148 0.46532 0.31662 0.50346 1.13286 0.85892 0.97809 1.01501 1.23540 1.02837 0.99851 0.49920 0.41024 0.38141 1.15924 0.83099 0.82370 0.69682 1.05141 0.95303 1.06349 0.23805 0.11022 0.25020 1.17430 0.81392 0.72386 0.64551 0.88817 0.78001 0.94521 0.12517 0.02383 0.18219 1.17443 0.81397 0.73693 0.57671 0.77946 0.85697 0.91028 0.05477 0.06048 0.11370 1.17458 0.81380 0.75220 0.47980 0.75058 0.84107 0.88249 -0.03052 0.01290 -0.01031 1.17428 0.81386 0.74234 0.42301 0.89501 0.87792 0.84467 -0.06259 -0.10467 0.09155 1.17433 0.81424 0.73395 0.64125 0.86848 0.89856 0.86328 0.13813 0.08082 0.14294 1.17443 0.81380 0.77048 0.36991 0.81253 0.92010 0.80536 -0.01786 0.04830 0.17582 1.17428 0.81427 0.72337 0.63878 0.92719 0.84437 0.89242 0.22223 0.08108 0.13525 1.17458 0.81408 0.79477 0.24086 0.81596 0.88526 0.77458 0.07182 0.06522 0.11707 1.17423 0.81420 0.72354 0.66544 0.90906 0.90142 0.87818 0.18513 0.16196 0.12038 1.17420 0.81424 0.72518 0.71292 0.89718 0.93177 0.89901 0.18205 0.21598 0.18857 1.17420 0.81427 0.72310 0.70912 0.93589 0.92600 0.86673 0.23294 0.21971 0.13972 1.17434 0.81387 0.74787 0.58657 0.89522 0.91371 0.81923 0.00267 0.24051 0.20212 1.17434 0.81404 0.74908 0.56869 0.89714 0.90468 0.82693 0.02836 0.18522 0.21959 1.17440 0.81384 0.73903 0.60362 0.80549 0.92332 0.85372 0.02069 0.03685 0.16188 1.17438 0.81402 0.75368 0.56240 0.92660 0.89535 0.79169 0.08191 0.10254 0.12656 1.17448 0.81388 0.74854 0.56017 0.82525 0.90732 0.82609 0.15267 -0.03487 0.06873 1.17439 0.81407 0.75564 0.54388 0.82836 0.90754 0.87615 0.18380 0.01812 0.16396 1.17440 0.81407 0.75643 0.54107 0.80960 0.96452 0.83698 0.09931 0.20525 0.04559 1.17443 0.81415 0.75770 0.52311 0.81394 0.94310 0.84293 0.12020 0.15574 0.06519 1.17443 0.81415 0.75838 0.52266 0.82484 0.91858 0.85608 0.18206 -0.01106 0.16578 1.17444 0.81417 0.75927 0.52952 0.82267 0.91788 0.85578 0.18500 0.00793 0.15209 0.50430 0.19475 0.51472 0.27295 0.51436 0.24131 0.51581 0.23417 0.51394 0.24634 0.51342 0.25058 0.50917 0.23195 0.50724 0.24352 0.50490 0.24116 0.50949 0.27027 0.50925 0.26652 0.50412 0.23697 0.50892 0.26221 0.51209 0.25468 0.50706 0.18478 0.45679 0.16262 0.50967 0.22387 0.50694 0.21143 0.50664 0.20844 0.50710 0.21353 0.51430 0.24557 0.51395 0.24411 0.51447 0.24767 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 S O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.861878 -0.265028 -0.468689 -0.301248 -0.532614 -0.538006 -0.177150 -0.302167 -0.077712 0.333408 0.304631 -0.355971 0.127128 -0.453238 0.245788 -0.533539 -0.741105 -0.741682 -0.396100 -0.368048 -0.132863 -0.229133 -0.042251 -0.265902 -0.247209 -0.210468 -0.205897 -0.218750 0.300949 0.212330 0.244328 0.250014 0.239727 0.235994 0.258881 0.249240 0.253937 0.220237 0.224228 0.258903 0.228865 0.233232 0.308162 0.380596 0.266462 0.281635 0.284918 0.279371 0.240125 0.241940 0.237862 0.00000 6.88836696e-01 1.19045449e+00 -2.83705274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7508 3.0258 -7.2111 8.0138 -184.0858 -162.6603 -183.8023 21.0870 -18.7692 -1.1335 -7.2363 14.1892 -6.9529 21.0870 -18.7692 -1.1335 114.5611 72.6583 -39.3576 7.0468 -4.8289 -117.9634 -21.4526 18.5987 -45.8358 46.9767 -11138.9489 -3912.8534 -1502.5023 603.2465 -517.3989 261.3352 129.7190 -149.1599 111.9832 -2556.4811 -2057.6936 -971.4546 29.9617 -48.8587 96.8641 0 -1641.1669203 7.555E-9 3.07E-5 -5.380017,10.5493,-5.169283,15.6776513,-13.9544518,-0.8427654 C01 [X(C21H23N1O5S1)] 0.6888367 1.1904545 -2.8370527 @ -0.000007177 0.000061822 -0.000029747 -0.000006502 0.000027891 -0.000082033 -0.000032551 0.000026564 0.000028943 0.000120124 -0.000003235 -0.000094523 0.000023810 -0.000053178 0.000001376 0.000000234 0.000002324 0.000005414 0.000087925 -0.000064377 0.000003528 -0.000025719 0.000056417 -0.000043930 0.000045979 -0.000055300 -0.000035174 -0.000021616 0.000012601 0.000047446 0.000008044 -0.000026652 -0.000013448 -0.000052055 -0.000035283 0.000021170 0.000065935 -0.000011119 0.000047620 0.000028421 0.000022413 0.000022807 -0.000170427 0.000027411 0.000142554 -0.000015390 0.000026902 -0.000058353 0.000008481 -0.000012279 0.000007683 0.000015231 0.000003155 -0.000017798 0.000009692 0.000008001 0.000026290 -0.000034541 -0.000002338 0.000000109 -0.000024826 -0.000006082 -0.000006526 0.000016256 0.000015614 0.000001970 0.000002667 -0.000011587 0.000008395 0.000001706 0.000005788 -0.000002770 0.000005054 0.000000193 0.000000247 -0.000000599 0.000001058 0.000002118 -0.000001600 0.000006529 0.000001250 -0.000000951 0.000002721 0.000000831 -0.000003227 -0.000018910 0.000012022 -0.000018584 -0.000006296 0.000003974 -0.000002512 0.000006335 -0.000004821 0.000002042 0.000003809 0.000004805 -0.000015031 -0.000008328 -0.000001305 -0.000009950 0.000004887 0.000000287 0.000010072 -0.000000568 0.000007561 0.000012439 -0.000017257 0.000011043 -0.000003906 -0.000001358 -0.000001647 -0.000000614 -0.000001647 0.000001518 -0.000000973 -0.000000184 -0.000001077 -0.000002795 0.000000847 0.000001395 -0.000001802 -0.000002642 -0.000001147 -0.000007763 0.000001803 0.000003073 -0.000009173 0.000001727 -0.000010932 0.000000210 -0.000002014 -0.000005050 0.000010263 -0.000000651 -0.000000440 0.000001449 0.000000444 -0.000000231 -0.000000358 0.000001432 -0.000002307 -0.000001057 0.000003479 -0.000001474 -0.000003171 0.000001844 0.000000876 -0.000000695 0.000004454 -0.000001963 -0.000000463 0.000002819 0.000000392 378.2933999999997 AuxInfo=1/0/N:17,18,28,26,27,14,24,25,16,22,20,12,19,23,21,11,13,15,8,9,10,7,4,3,5,6,2,1/E:(1,2)(4,5)(7,8)(25,26)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1/rA:51SOOO1O1O1NCCCC3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s3s8;s2s9;s8;s7;s2s11;s12;s4s7;s14s15;s10;s10;s11;s13;s1s19;s20s21;s1;s23;s23;s24;s25;s26s27;s8;s9;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000065966 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H23NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2933999999997 0 1 AuxInfo=1/0/N:17,18,28,26,27,14,24,25,16,22,20,12,19,23,21,11,13,15,8,9,10,7,4,3,5,6,2,1/E:(1,2)(4,5)(7,8)(25,26)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1/rA:51SOOO1O1O1NCCCC3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s3s8;s2s9;s8;s7;s2s11;s12;s4s7;s14s15;s10;s10;s11;s13;s1s19;s20s21;s1;s23;s23;s24;s25;s26s27;s8;s9;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21062.inp" -scrdir="/scratch/" chk=000065966-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 000065966 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000060 0.093173 0.024233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.479993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2861.2589588446 334 776 334 106 106 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 51 51 51 1.00e+00 60 F C21H23NO5S 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 0 378.2933999999997 AuxInfo=1/0/N:17,18,28,26,27,14,24,25,16,22,20,12,19,23,21,11,13,15,8,9,10,7,4,3,5,6,2,1/E:(1,2)(4,5)(7,8)(25,26)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1/rA:51SOOO1O1O1NCCCC3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s3s8;s2s9;s8;s7;s2s11;s12;s4s7;s14s15;s10;s10;s11;s13;s1s19;s20s21;s1;s23;s23;s24;s25;s26s27;s8;s9;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2518037 0.1076323 0.0879835 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= 120951 LenC2= 19977 LenP2D= 60414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 323 323 323 323 323 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1640.35859190493 -1639.75329913915 0.605292765785 -1640.72209044709 -0.968791307943 -1640.01510965661 0.706980790483 -1641.10840474864 -1.093295092031 -1641.07973638094 0.028668367699 -1641.13950440254 -0.059768021596 -1641.16576868024 -0.026264277702 -1641.16644164118 -0.000672960936 -1641.16672089974 -0.000279258560 -1641.16673937656 -0.000018476829 -1641.16687795815 -0.000138581583 -1641.16688446976 -0.000006511617 -1641.16687929571 0.000005174055 -1641.16688613104 -0.000006835327 -1641.16688641760 -0.000000286561 -1641.16688642997 -0.000000012375 -1641.16688643156 -0.000000001591 -1641.16688643165 -0.000000000087 -1641.16688643166 -0.000000000005 -1641.16688643162 0.000000000033 -1641.16688643 21 1.634108257504e+03 -9.566339922173e+03 3.429805819393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 5.26D+02 8.02D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.94D+02 3.12D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 9.66D-01 1.51D-01. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 6.13D-04 2.13D-03. 115 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 8.13D-08 2.12D-05. 10 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 8.52D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.57D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 740 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.174 10.948 278.421 -22.197 14.481 205.320 536.504 -28.217 554.685 -56.679 85.002 431.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11521.800S 2017-05-31T05:24:16.000+02:00 -88.29183 -18.80329 -18.75899 -18.75899 -18.75803 -18.74946 -14.05643 -10.01777 -9.99014 -9.97840 -9.97364 -9.96645 -9.96405 -9.96095 -9.95833 -9.94708 -9.94209 -9.94207 -9.94187 -9.94066 -9.93895 -9.93822 -9.93757 -9.93094 -9.93077 -9.92793 -9.89229 -9.88853 -7.88381 -5.90369 -5.90172 -5.90091 -0.98330 -0.97161 -0.96332 -0.92385 -0.88900 -0.87308 -0.81395 -0.81155 -0.76843 -0.74397 -0.72557 -0.71772 -0.70879 -0.70316 -0.67613 -0.66855 -0.64060 -0.63215 -0.60690 -0.58719 -0.57954 -0.57753 -0.57174 -0.54970 -0.52188 -0.51022 -0.50167 -0.48636 -0.48107 -0.46378 -0.46167 -0.45409 -0.44063 -0.43759 -0.43489 -0.43135 -0.42007 -0.41829 -0.41565 -0.40762 -0.40382 -0.39731 -0.39402 -0.39156 -0.38751 -0.38244 -0.37148 -0.36971 -0.35835 -0.35564 -0.35142 -0.34826 -0.34635 -0.34147 -0.34093 -0.33718 -0.33562 -0.33057 -0.32193 -0.31213 -0.30113 -0.29103 -0.28212 -0.26281 -0.25857 -0.25598 -0.24854 -0.23649 -0.23573 -0.23449 -0.23111 -0.22642 -0.21828 -0.21236 -0.08742 -0.07530 -0.06666 -0.06581 -0.06295 -0.04628 -0.00558 0.00297 0.00884 0.03507 0.05063 0.05370 0.06117 0.06588 0.07165 0.07846 0.08786 0.09578 0.09883 0.10368 0.10629 0.10932 0.11029 0.11557 0.11844 0.12403 0.12484 0.12743 0.12902 0.13636 0.14084 0.14595 0.14729 0.15474 0.15796 0.16350 0.16630 0.17244 0.17983 0.18180 0.18781 0.19031 0.19944 0.20026 0.20321 0.20662 0.20957 0.21818 0.22387 0.22890 0.23445 0.24006 0.24382 0.24472 0.24930 0.25059 0.25946 0.26611 0.26823 0.27029 0.27423 0.28565 0.29578 0.29881 0.29964 0.30890 0.31192 0.31907 0.32079 0.32312 0.32865 0.33195 0.33824 0.34425 0.34799 0.35249 0.35534 0.36053 0.36235 0.36386 0.36685 0.37283 0.37486 0.38088 0.38328 0.38531 0.39144 0.39769 0.40440 0.40768 0.40943 0.41705 0.42339 0.43057 0.44502 0.44507 0.45152 0.45202 0.46081 0.46605 0.47264 0.47561 0.47904 0.48924 0.49854 0.50608 0.51937 0.53546 0.54391 0.55359 0.55800 0.56861 0.57286 0.58247 0.58410 0.59182 0.60028 0.61017 0.61438 0.62796 0.63398 0.64309 0.65565 0.67955 0.68103 0.68823 0.69986 0.70881 0.71199 0.72836 0.74568 0.75670 0.77458 0.78788 0.79517 0.79763 0.80841 0.83017 0.83808 0.85125 0.86013 0.86753 0.87575 0.88029 0.89646 0.90437 0.90880 0.91866 0.93513 0.95010 0.95370 0.95824 0.96609 0.97643 0.97847 0.98817 0.99720 1.01370 1.01737 1.02326 1.05019 1.05334 1.06323 1.07405 1.08148 1.09211 1.11125 1.11989 1.12571 1.13824 1.13880 1.14498 1.14978 1.15824 1.16945 1.18249 1.18825 1.20626 1.21361 1.23510 1.23649 1.27774 1.29598 1.30706 1.34400 1.35761 1.39864 1.42819 1.44001 1.46866 1.47937 1.52744 1.55092 1.67515 1.78652 1.81708 5.06867 5.11931 5.18191 7.47054 22.25261 22.30752 22.39744 22.49422 22.50304 22.51653 22.52594 22.54404 22.56947 22.58596 22.60822 22.61440 22.63307 22.63899 22.64413 22.64695 22.65139 22.68618 22.70689 22.74126 22.77528 31.49744 41.44150 41.45059 41.54302 41.56570 41.57625 191.73077 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 S O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.861877 -0.265066 -0.468691 -0.301275 -0.532618 -0.538000 -0.177122 -0.302011 -0.077918 0.333842 0.304378 -0.355909 0.127205 -0.453240 0.245851 -0.533616 -0.741159 -0.741885 -0.396001 -0.367958 -0.133005 -0.229132 -0.042063 -0.265993 -0.247306 -0.210445 -0.205877 -0.218763 0.300923 0.212282 0.244296 0.249984 0.239727 0.235992 0.258892 0.249270 0.253944 0.220248 0.224235 0.258913 0.228857 0.233204 0.308191 0.380601 0.266459 0.281648 0.284944 0.279394 0.240116 0.241917 0.237860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O N C C C C C C C C C C C C C C C C C C C C C 0.861877 -0.265066 -0.088090 -0.301275 -0.532618 -0.538000 -0.177122 -0.001088 0.134364 0.333842 0.304378 0.138372 0.127205 0.022479 0.245851 -0.025453 -0.042732 -0.020910 -0.087809 -0.101499 -0.133005 0.052516 -0.042063 0.018951 0.032089 0.029671 0.036040 0.019097 0.00000 5.97782887e-01 1.44471098e+00 -2.73791646e+00 3.29174465e+02 1.09480547e+01 2.78421398e+02 -2.21974781e+01 1.44812642e+01 2.05319799e+02 -8.0183 -6.4639 -0.0003 0.0008 0.0013 1.0211 7.3369 20.2585 32.4499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0582 19.9226 32.4337 37.1741 56.3992 66.2422 67.3638 98.3501 108.6025 135.1026 148.7967 152.1977 169.3679 177.3713 185.6991 191.8944 201.9049 223.8311 228.1030 234.5507 243.2938 264.8916 285.7523 305.5215 309.6068 325.8866 335.3997 374.7796 382.1192 404.0848 408.1322 424.7144 446.3995 461.3853 472.7228 490.8810 512.8793 518.0374 538.3257 560.9086 577.7543 603.1842 618.1476 626.2664 643.8171 656.7174 665.1552 680.1063 693.7060 722.9403 734.8688 763.9832 782.0679 793.1917 808.6337 843.2334 852.0675 852.7645 854.9033 888.8662 899.2678 923.1382 931.6350 932.5889 935.6237 937.8228 968.4796 970.6480 979.6610 983.2501 995.8732 1004.7148 1008.7426 1009.2901 1021.3987 1039.3945 1047.4013 1059.2945 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