Gaussian 09 GINC-KIMIK2125 CBGUSER 000059504 EM64L-G09RevD.01 27-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 294.2414999999998 1 1 AuxInfo=1/0/N:7,8,9,10,6,23,24,19,21,20,22,15,17,16,18,5,11,3,4,13,14,12,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:56ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s1s5;s1;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31008.inp" -scrdir="/scratch/" chk=000059504.chk nprocshared=8 mem=31GB #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 000059504 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 3 4 5 6 7 8 25 9 10 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 13 14 46 15 17 16 18 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.4215 1.4211 1.522 1.5218 1.5219 1.5219 1.5202 1.5203 1.0862 1.5203 1.5202 1.0937 1.516 1.0945 1.0941 1.088 1.0952 1.0931 1.0994 1.091 1.0914 1.0984 1.0926 1.0928 1.0985 1.0926 1.0926 1.1079 1.0991 1.0878 1.0737 1.0706 1.5145 1.5164 1.1004 1.3835 1.3835 1.3826 1.3826 1.3949 1.0858 1.3949 1.0858 1.3949 1.0857 1.3949 1.0863 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 11 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 11 11 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 1 1 1 5 5 44 1 1 1 13 13 14 12 12 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 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 12 4 5 6 5 6 6 7 8 25 8 25 25 9 10 26 10 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 5 44 45 44 45 45 13 14 46 14 46 46 15 17 17 16 18 18 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 111.5306 109.4801 109.4569 109.4698 109.4761 109.47 109.4743 108.4898 108.4784 113.5097 112.2728 107.834 106.3244 108.485 108.4837 109.0444 112.2776 106.9055 111.5606 109.2732 110.2404 110.0786 111.5768 112.251 103.3081 112.0546 108.6161 110.3841 105.4851 111.3003 108.8048 107.5263 115.6274 114.875 103.8938 103.875 109.7234 108.4658 114.663 113.8014 105.006 104.5224 109.4988 108.0946 114.7192 114.1169 104.8115 104.8171 109.3704 101.3154 114.7278 123.8091 96.181 96.5538 115.6145 109.5584 112.5107 93.7654 113.8728 109.9368 115.4325 110.0947 111.7635 106.0967 112.9137 107.0705 108.5473 119.1673 119.1736 121.6591 119.1003 119.1087 121.7909 119.1687 121.5714 119.2592 119.1077 121.5869 119.3043 119.1632 122.1796 118.6532 119.0965 122.5849 118.257 120.0033 120.0046 119.9921 119.9963 120.0086 119.9951 120.0036 120.0164 119.9797 120.0034 120.0009 119.993 120.0021 119.9999 119.998 120.0053 120.0005 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 2 2 2 10 10 10 26 26 26 2 2 2 9 9 9 26 26 26 2 2 2 27 27 27 28 28 28 1 1 14 14 46 46 1 1 13 13 46 46 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 5 44 45 13 14 46 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 44 45 1 44 45 1 44 45 15 17 15 17 15 17 16 18 16 18 16 18 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 56 179.9995 52.2546 -67.293 179.9938 -53.6746 64.469 177.7845 -59.9991 57.9412 57.7818 179.9982 -62.0615 -62.2124 60.004 177.9443 177.7879 -59.9896 61.6988 -62.2212 60.0013 -178.3103 57.7849 -179.9926 -58.3042 58.7532 -178.2798 -64.9519 -61.2519 61.715 175.0429 178.7446 -58.2884 55.0395 48.7731 164.9051 -75.8836 168.7824 -75.0856 44.1257 -71.2104 44.9216 164.1329 -178.2813 66.2015 -63.2182 61.8441 -53.6731 176.9072 -54.9534 -170.4705 60.1098 -175.2823 -58.3005 68.8538 -55.401 61.5808 -171.2649 62.2971 179.2788 -53.5669 -177.5147 65.9667 -61.3442 62.6043 -53.9143 178.7748 -60.0504 -176.5689 56.1201 142.2928 -115.4064 36.3851 -97.8254 4.4753 156.2669 22.1592 124.46 -83.7485 -178.4419 -51.4614 79.8457 59.3905 -173.6291 -42.3219 -56.0291 70.9514 -157.7415 -149.9764 30.0087 84.3425 -95.6725 -35.0673 144.9177 150.0307 -30.0127 -85.192 94.7647 33.3613 -146.682 179.9981 0.3243 0.0135 -179.6603 -179.9847 0.7628 0.0 -179.2526 179.986 -0.4 0.0306 179.6446 -179.9732 -2.8811 -0.0177 177.0744 -0.0164 -179.9354 179.665 -0.2539 -0.0299 179.9278 -179.6528 0.3049 -0.0105 -179.828 179.2686 -0.5489 0.0042 179.4122 -177.2143 2.1937 0.0061 179.9816 179.9251 -0.0995 0.017 -179.875 -179.9407 0.1673 0.0074 -179.968 179.825 -0.1504 -0.004 179.888 -179.4121 0.48 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 19130 LenP2D= 58993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.82D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00195 0.00254 0.00318 0.00389 0.00456 0.00530 0.00580 0.00728 0.00896 0.01245 0.01556 0.01628 0.01703 0.02027 0.02147 0.02154 0.02156 0.02157 0.02159 0.02160 0.02166 0.02167 0.02193 0.02197 0.02216 0.02230 0.02253 0.02274 0.02289 0.02581 0.03445 0.03613 0.03918 0.04521 0.04769 0.04884 0.04961 0.05017 0.05124 0.05132 0.05211 0.05319 0.05447 0.05602 0.05695 0.05758 0.05893 0.05912 0.05936 0.05981 0.06150 0.06263 0.06551 0.07010 0.08471 0.09181 0.09275 0.11013 0.13057 0.13463 0.15198 0.15340 0.15615 0.15713 0.15860 0.15925 0.15951 0.15963 0.15980 0.15985 0.15997 0.15999 0.16000 0.16001 0.16011 0.16013 0.16019 0.16032 0.16049 0.16069 0.16097 0.16164 0.16216 0.16314 0.16354 0.16628 0.17942 0.18664 0.19624 0.20084 0.21177 0.21607 0.21973 0.21991 0.22007 0.22158 0.22923 0.23535 0.24005 0.24337 0.25742 0.27384 0.27520 0.28448 0.29703 0.29832 0.30451 0.30739 0.30894 0.31178 0.31556 0.32157 0.32492 0.32976 0.33635 0.33717 0.33847 0.33874 0.33929 0.34184 0.34333 0.34374 0.34428 0.34485 0.34511 0.34573 0.34663 0.34673 0.34734 0.35037 0.35134 0.35173 0.35259 0.35268 0.35270 0.35271 0.35275 0.35276 0.35302 0.35313 0.35341 0.35559 0.35909 0.36757 0.36934 0.38062 0.39377 0.41828 0.42474 0.42848 0.43160 0.43215 0.44463 0.45995 0.46343 0.46523 0.47030 0.47727 0.48104 0.48797 0.49388 RFO step: Lambda=-1.25232214D-08. 1 2 0.00051410 0.00000012 0.00000006 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 A102 A103 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 2.75552 2.84777 3.00058 3.01756 2.91927 2.89277 2.91250 2.91289 2.08131 2.91323 2.91204 2.08802 2.90599 2.07906 2.08087 2.07672 2.07677 2.07547 2.08687 2.08647 2.08177 2.08604 2.08473 2.08346 2.08599 2.08486 2.08359 2.08677 2.08170 2.08156 2.09636 2.09963 2.88853 2.87855 2.10584 2.67836 2.67943 2.67584 2.68376 2.67021 2.06978 2.67397 2.07443 2.66819 2.06728 2.66665 2.07155 2.67030 2.06973 2.67082 2.06975 2.67226 2.07035 2.67770 2.07037 2.06973 2.06993 1.97653 1.93265 1.93378 1.90947 1.96351 1.87531 1.84557 1.96780 1.94806 1.80952 1.93760 1.88859 1.90629 1.95015 1.98928 1.79351 1.93680 1.89262 1.89304 2.05612 1.86666 1.86127 1.92259 1.87472 1.87448 1.90774 1.90739 1.91714 1.90129 1.91771 1.91243 1.87027 1.97583 1.98289 1.85967 1.85985 1.90711 1.88033 1.96010 1.98842 1.86483 1.86334 1.90016 1.87809 1.96158 1.98850 1.86699 1.85819 1.90349 1.87189 1.97402 1.98164 1.86584 1.86053 1.90258 1.78408 1.93173 1.92733 1.96686 1.96027 1.89237 1.85390 1.91904 1.86580 2.02000 1.90202 1.89705 2.10333 2.09821 2.07932 2.10516 2.09790 2.07986 2.10128 2.09495 2.08695 2.10470 2.08900 2.08923 2.10130 2.08337 2.09844 2.10057 2.08082 2.10160 2.09882 2.08905 2.09531 2.09315 2.09451 2.09549 2.09899 2.09095 2.09324 2.09722 2.09336 2.09243 2.08660 2.09800 2.09858 2.09084 2.09603 2.09622 3.10080 1.00217 -1.09348 2.97688 -1.10848 0.94784 3.00337 -1.08484 0.96497 0.81201 3.00699 -1.22639 -1.21607 0.97891 3.02872 -2.94476 -0.73174 1.31268 -0.77021 1.44281 -2.79596 1.25400 -2.81616 -0.77175 0.99719 -3.11109 -1.10971 -1.17673 0.99817 2.99956 3.06446 -1.04383 0.95756 0.94620 3.02549 -1.15911 3.04538 -1.15852 0.94007 -1.13717 0.94211 3.04071 3.11360 1.06845 -1.12018 0.91299 -1.13216 2.96240 -1.17871 3.05933 0.87070 2.93974 -1.29456 0.87607 -1.13193 0.91696 3.08759 0.94919 2.99808 -1.11448 -2.93009 1.30213 -0.87430 1.11188 -0.93909 -3.11551 -0.96563 -3.01660 1.09016 -3.09200 -1.03926 1.14060 -0.87205 1.18069 -2.92263 1.20521 -3.02524 -0.84537 -2.82880 -0.75482 1.38872 1.30753 -2.90168 -0.75814 -0.72888 1.34509 -2.79455 2.63737 -0.57802 0.50233 -2.71306 -1.64131 1.42649 2.05076 -1.06554 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-0.00014 -0.00018 -0.00013 -0.00010 -0.00014 -0.00014 -0.00011 -0.00015 -0.00038 -0.00044 -0.00037 -0.00042 -0.00048 -0.00041 -0.00040 -0.00046 -0.00039 0.00044 0.00068 0.00049 0.00074 0.00049 0.00073 0.00011 0.00012 0.00009 0.00010 0.00011 0.00012 0.00026 0.00032 0.00002 0.00008 -0.00026 -0.00025 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 2.75552 2.84777 3.00067 3.01757 2.91920 2.89273 2.91250 2.91288 2.08130 2.91322 2.91208 2.08802 2.90597 2.07906 2.08086 2.07671 2.07678 2.07547 2.08688 2.08646 2.08177 2.08605 2.08473 2.08346 2.08599 2.08486 2.08360 2.08676 2.08170 2.08157 2.09637 2.09963 2.88851 2.87856 2.10582 2.67832 2.67947 2.67585 2.68375 2.67023 2.06979 2.67396 2.07443 2.66817 2.06729 2.66666 2.07155 2.67028 2.06973 2.67083 2.06975 2.67228 2.07035 2.67769 2.07038 2.06973 2.06993 1.97652 1.93267 1.93380 1.90951 1.96353 1.87521 1.84558 1.96782 1.94806 1.80945 1.93762 1.88857 1.90633 1.95013 1.98931 1.79347 1.93685 1.89258 1.89306 2.05610 1.86670 1.86127 1.92259 1.87472 1.87447 1.90775 1.90736 1.91714 1.90131 1.91773 1.91241 1.87028 1.97580 1.98290 1.85968 1.85982 1.90714 1.88036 1.96007 1.98840 1.86485 1.86336 1.90015 1.87809 1.96158 1.98851 1.86700 1.85820 1.90347 1.87192 1.97402 1.98163 1.86585 1.86053 1.90255 1.78403 1.93171 1.92732 1.96685 1.96031 1.89240 1.85393 1.91900 1.86581 2.01996 1.90205 1.89705 2.10336 2.09822 2.07931 2.10513 2.09794 2.07985 2.10129 2.09496 2.08694 2.10470 2.08900 2.08923 2.10131 2.08336 2.09844 2.10057 2.08083 2.10158 2.09882 2.08904 2.09532 2.09315 2.09451 2.09549 2.09898 2.09096 2.09323 2.09723 2.09336 2.09242 2.08660 2.09801 2.09858 2.09083 2.09604 2.09622 3.10047 1.00188 -1.09379 2.97691 -1.10851 0.94781 3.00343 -1.08474 0.96508 0.81203 3.00704 -1.22632 -1.21609 0.97892 3.02875 -2.94463 -0.73153 1.31289 -0.77003 1.44306 -2.79570 1.25414 -2.81595 -0.77153 0.99734 -3.11093 -1.10954 -1.17663 0.99828 2.99967 3.06466 -1.04361 0.95777 0.94659 3.02589 -1.15874 3.04575 -1.15813 0.94042 -1.13682 0.94248 3.04103 3.11383 1.06868 -1.11997 0.91319 -1.13195 2.96258 -1.17856 3.05948 0.87082 2.93931 -1.29497 0.87561 -1.13231 0.91659 3.08717 0.94883 2.99774 -1.11487 -2.93015 1.30206 -0.87434 1.11177 -0.93921 -3.11562 -0.96577 -3.01674 1.09003 -3.09217 -1.03940 1.14043 -0.87218 1.18059 -2.92277 1.20507 -3.02535 -0.84552 -2.82918 -0.75526 1.38835 1.30711 -2.90216 -0.75855 -0.72928 1.34463 -2.79494 2.63780 -0.57734 0.50282 -2.71232 -1.64082 1.42722 2.05087 -1.06542 -2.13225 1.03464 0.01403 -3.10226 3.07238 -0.06878 0.00355 -3.13761 -3.07980 0.07522 -0.01074 -3.13891 -3.12481 0.04129 -0.00826 -3.12534 3.11820 -0.04500 0.00154 3.12153 0.00335 -3.13909 -3.13867 0.00207 0.00973 -3.12180 3.12681 -0.00473 0.01109 -3.13533 3.13914 -0.00728 0.00370 3.12518 -3.11603 0.00545 -0.00310 3.14016 3.13934 -0.00058 -0.00440 -3.13148 3.12713 0.00006 -0.00409 3.13583 -3.14085 -0.00093 -0.00227 3.12481 -3.12376 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002490 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.974424e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 3 4 5 6 7 8 25 9 10 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 13 14 46 15 17 16 18 19 47 20 48 21 49 22 50 23 51 24 52 23 53 24 54 55 56 1.4582 1.507 1.5878 1.5968 1.5448 1.5308 1.5412 1.5414 1.1014 1.5416 1.541 1.1049 1.5378 1.1002 1.1011 1.099 1.099 1.0983 1.1043 1.1041 1.1016 1.1039 1.1032 1.1025 1.1039 1.1033 1.1026 1.1043 1.1016 1.1015 1.1093 1.1111 1.5285 1.5233 1.1144 1.4173 1.4179 1.416 1.4202 1.413 1.0953 1.415 1.0977 1.4119 1.094 1.4111 1.0962 1.4131 1.0953 1.4133 1.0953 1.4141 1.0956 1.417 1.0956 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 11 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 11 11 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 1 1 1 5 5 44 1 1 1 13 13 14 12 12 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 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 12 4 5 6 5 6 6 7 8 25 8 25 25 9 10 26 10 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 5 44 45 44 45 45 13 14 46 14 46 46 15 17 17 16 18 18 19 47 47 20 48 48 21 49 49 22 50 50 23 51 51 24 52 52 23 53 53 24 54 54 21 55 55 22 56 56 113.2469 110.7327 110.7975 109.4048 112.5011 107.4473 105.7435 112.7467 111.6155 103.6781 111.0164 108.2082 109.2221 111.7356 113.9773 102.7606 110.9707 108.4393 108.4634 117.8072 106.9518 106.6431 110.1563 107.4137 107.3999 109.3052 109.2855 109.8441 108.9358 109.8769 109.5741 107.1586 113.2065 113.6113 106.551 106.5615 109.2691 107.7349 112.3055 113.9283 106.8468 106.7616 108.871 107.6064 112.3902 113.9327 106.9708 106.4664 109.0618 107.2513 113.1028 113.5394 106.9048 106.6006 109.0095 102.2201 110.6798 110.4278 112.6925 112.3153 108.4247 106.2208 109.9526 106.9023 115.7376 108.9776 108.6927 120.5121 120.2188 119.1361 120.6166 120.2007 119.1671 120.3947 120.0319 119.5733 120.5901 119.6911 119.7039 120.3959 119.3681 120.2316 120.3537 119.2221 120.4125 120.2535 119.6938 120.0526 119.9285 120.0064 120.0626 120.2632 119.8024 119.9338 120.162 119.9408 119.8872 119.5534 120.2067 120.2399 119.7963 120.0937 120.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 2 2 2 10 10 10 26 26 26 2 2 2 9 9 9 26 26 26 2 2 2 27 27 27 28 28 28 1 1 14 14 46 46 1 1 13 13 46 46 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 47 47 14 14 48 48 13 13 49 49 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 5 44 45 13 14 46 7 8 25 7 8 25 7 8 25 9 10 26 9 10 26 9 10 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 44 45 1 44 45 1 44 45 15 17 15 17 15 17 16 18 16 18 16 18 19 47 19 47 21 49 21 49 20 48 20 48 22 50 22 50 23 51 23 51 24 52 24 52 23 53 23 53 24 54 24 54 21 55 21 55 22 56 22 56 19 55 19 55 20 56 20 177.6626 57.4199 -62.6518 170.5624 -63.5111 54.3071 172.0804 -62.157 55.2885 46.525 172.2877 -70.2668 -69.6754 56.0872 173.5328 -168.7223 -41.9255 75.2109 -44.1301 82.6668 -160.1969 71.8489 -161.3542 -44.2179 57.1351 -178.2525 -63.5814 -67.4215 57.1909 171.862 175.5805 -59.8071 54.864 54.2133 173.3476 -66.4119 174.4873 -66.3784 53.8622 -65.1553 53.979 174.2196 178.3959 61.2176 -64.1818 52.3106 -64.8677 169.7329 -67.5349 175.2868 49.8874 168.4345 -74.173 50.1949 -64.8547 52.5378 176.9058 54.3847 171.7772 -63.8548 -167.8818 74.6063 -50.0939 63.7062 -53.8057 -178.5059 -55.3265 -172.8384 62.4614 -177.1586 -59.5455 65.3518 -49.9648 67.6483 -167.4544 69.0535 -173.3334 -48.4361 -162.0781 -43.248 79.5678 74.916 -166.254 -43.4381 -41.762 77.0681 -160.1161 151.11 -33.1179 28.7812 -155.4466 -94.0401 81.732 117.5001 -61.0509 -122.1741 59.2749 0.7975 -177.7535 176.0196 -3.959 0.2021 -179.7765 -176.4447 4.3238 -0.6146 -179.8461 -179.04 2.3658 -0.4743 -179.0684 178.661 -2.5794 0.0891 178.8487 0.1919 -179.857 -179.8294 0.1217 0.5581 -178.8658 179.152 -0.2718 0.6359 -179.6393 179.8607 -0.4145 0.2115 179.0595 -178.5332 0.3148 -0.1761 179.9165 179.873 -0.0343 -0.2522 -179.4213 179.1714 0.0022 -0.2362 179.6712 -179.9606 -0.0533 -0.13 179.039 -178.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 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-0.01636 -0.49595 -0.02994 0.14035 -0.67456 0.11803 -0.14156 -0.07176 0.25476 -0.05896 -0.36198 -0.07175 -0.04140 0.04891 0.11315 -0.75681 0.35381 0.02345 0.12202 0.37872 0.02484 -0.03953 -0.26453 -0.27781 0.46097 0.28177 -0.02646 0.13075 0.12759 0.34724 0.21065 0.00595 0.22426 -0.07767 0.19859 -0.48732 -0.31230 0.82139 -1.50985 -0.31789 -0.96179 0.38863 1.80292 0.54129 -0.94159 -0.97329 0.23600 -0.23598 -0.14766 -1.34005 1.58325 0.53288 0.34084 0.38172 -1.80356 1.19474 1.15004 0.37348 -0.43428 -0.47189 0.37878 -1.11588 -1.19813 0.42116 -1.01420 0.20402 -0.08848 0.05701 -0.03321 0.01197 0.02907 -0.04224 -0.08251 -0.03154 0.01665 0.02183 0.07502 -0.00160 -0.02311 -0.02244 -0.02988 0.01872 0.05676 0.00020 0.01232 -0.00904 -0.02770 0.01173 -0.00641 0.00952 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 56 H 1S 2S 1 -14.3046 1.5380 -0.5622 14.3980 -69.9137 -125.8895 -124.3151 -10.3599 -6.5585 1.0892 36.7924 -19.1834 -17.6090 -10.3599 -6.5585 1.0892 -116.0289 -48.0292 1.4187 -16.6797 80.4206 2.2130 6.6802 4.1391 5.1691 25.0018 -6769.0000 -2567.8982 -1186.9686 72.5678 -82.2536 -129.9302 23.0046 2.9941 18.9310 -1705.9188 -1420.6757 -623.8307 66.0158 -0.7569 -7.4198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:7,8,9,10,6,23,24,19,21,20,22,15,17,16,18,5,11,3,4,13,14,12,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:56ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s1s5;s1;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213292 0.1381687 0.1128839 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18851 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 292 293 294 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.367803322236 -985.520798053884 -0.152994731649 -985.806968800130 -0.286170746245 -985.815960627754 -0.008991827624 -985.824586248107 -0.008625620354 -985.825095430441 -0.000509182334 -985.825153267173 -0.000057836732 -985.825159736410 -0.000006469237 -985.825533546132 -0.000373809722 -985.825534795278 -0.000001249146 -985.825534515715 0.000000279563 -985.825535030444 -0.000000514729 -985.825535042911 -0.000000012466 -985.825535043764 -0.000000000854 -985.825535043930 -0.000000000166 -985.825535043893 0.000000000037 -985.825535044 16 9.825973604082e+02 -6.622956002018e+03 2.477397368621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 4160749568 MDV= 3085801423 LenX= 3085801423 LenY= 3085708566 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.62784856e+00 6.05111402e-01 -2.21184096e-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 56 8 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 1 1 1 1 0.014480078 0.019885530 0.063654974 -0.000843231 0.008334588 0.012933038 -0.022095913 -0.006345195 0.022586534 0.016790105 0.016659692 0.002757509 0.007402571 0.006280617 0.006123049 0.002055961 0.014413294 0.000134909 0.002566413 -0.024714436 0.011581804 -0.008747335 -0.018603188 0.002935342 -0.003450602 0.008288393 -0.020716175 -0.042040659 -0.017341422 -0.077979822 0.018716015 0.039101058 -0.002805834 0.014125392 -0.004708398 -0.016540986 -0.031347765 -0.006965566 -0.002194287 0.006231486 0.030322439 -0.005110894 0.011151008 -0.000559156 -0.011938515 0.002870360 -0.010844897 -0.012402030 0.002302125 0.005660069 0.019824253 -0.003153155 -0.012811387 0.020161949 0.009469950 -0.001849444 -0.008739848 0.004658503 -0.008682828 -0.009546587 0.002571846 0.004290101 0.010245511 -0.004815702 -0.004615928 0.010182435 0.012286261 0.005008521 0.003932918 -0.002051263 -0.014486745 0.001695492 0.008466073 0.004426988 -0.006459362 -0.002934346 -0.004816774 0.006049352 -0.001698931 0.002164487 -0.005909126 -0.001143191 -0.005513159 0.004459863 -0.000131108 -0.006252990 0.003670521 0.000853973 0.002461455 -0.002274455 -0.002324840 -0.001005210 -0.000202925 -0.000466598 -0.005146530 -0.000382263 -0.004259430 0.005114855 0.002179995 0.004697700 0.003632226 0.000183936 0.001136413 -0.004349223 0.002112362 -0.003556018 0.003757959 0.002255557 -0.001159186 0.000997010 -0.005554086 -0.001178564 -0.000574579 -0.005271407 0.005303114 0.001101334 0.002333581 -0.003541598 0.002089417 0.003068652 -0.008718853 -0.003635133 -0.007899887 0.006847902 0.000617372 0.010957519 0.007022632 0.004760442 0.009217233 -0.000076240 -0.014664690 0.000770491 -0.018175884 -0.009628434 -0.017880575 0.001227592 -0.002178185 -0.012724373 -0.002437470 -0.002481986 -0.006395745 0.002399545 0.004234397 -0.005022031 -0.006956992 -0.000244713 -0.000032996 0.000154564 0.008276530 0.002259502 0.004767220 -0.000219609 -0.004053394 0.002151455 -0.004297335 -0.004151172 0.001204905 0.002606818 0.005780492 -0.002003543 -0.002876230 0.005957183 0.005768977 0.002247455 0.001400227 -0.000371720 -0.006319676 0.000782592 0.077979822 0.012541548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -985.918194629807 -985.918269059093 -0.000074429287 -985.918356313825 -0.000087254732 -985.918356416757 -0.000000102932 -985.918356991053 -0.000000574295 -985.918357223994 -0.000000232941 -985.918357243787 -0.000000019793 -985.918357244969 -0.000000001182 -985.918357245260 -0.000000000291 -985.918357245248 0.000000000012 -985.918357245 10 9.805848073501e+02 -6.480465676600e+03 2.407758246985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 4160749568 MDV= 3085801423 LenX= 3085801423 LenY= 3085708566 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 -18.877300 -14.259587 -10.104780 -10.099911 -10.083374 -10.083062 -10.074735 -10.055469 -10.032519 -10.031190 -10.030587 -10.026159 -10.006117 -9.998872 -9.996262 -9.995977 -9.995697 -9.995489 -9.992182 -9.976160 -9.975677 -9.974897 -9.974056 -9.973576 -1.054695 -1.043015 -0.873857 -0.872858 -0.861361 -0.850875 -0.833148 -0.796153 -0.778846 -0.766162 -0.764193 -0.762209 -0.753603 -0.743404 -0.715447 -0.696002 -0.686339 -0.647887 -0.637379 -0.630180 -0.622961 -0.613396 -0.598628 -0.589772 -0.583566 -0.572731 -0.555574 -0.543414 -0.539393 -0.533215 -0.529435 -0.525474 -0.512713 -0.507146 -0.501772 -0.499286 -0.493680 -0.487671 -0.483759 -0.478134 -0.477056 -0.472104 -0.470087 -0.467928 -0.462319 -0.459866 -0.454766 -0.452187 -0.451052 -0.445732 -0.441842 -0.439767 -0.437693 -0.411792 -0.404445 -0.393113 -0.389753 -0.384056 -0.372235 -0.365454 -0.327613 -0.318982 -0.312187 -0.295220 -0.293000 -0.140289 -0.130834 -0.117185 -0.109557 -0.106079 -0.084696 -0.075156 -0.071587 -0.068400 -0.061996 -0.051774 -0.042896 -0.035720 -0.027422 -0.020148 -0.018926 -0.007688 -0.007139 -0.005133 -0.000407 0.005675 0.009379 0.012729 0.016960 0.018864 0.029305 0.029867 0.032888 0.037264 0.039345 0.042357 0.049199 0.052325 0.053670 0.057598 0.063610 0.066372 0.070246 0.071838 0.074412 0.078677 0.082218 0.085875 0.086620 0.094361 0.100156 0.102638 0.110281 0.117788 0.128169 0.133938 0.135162 0.145676 0.148870 0.154635 0.158049 0.158710 0.162394 0.170680 0.172170 0.180065 0.181873 0.189477 0.194695 0.196475 0.202025 0.208124 0.210978 0.211277 0.216133 0.223108 0.225792 0.227227 0.233640 0.239650 0.244867 0.247722 0.251217 0.258629 0.261444 0.269391 0.274720 0.278523 0.281466 0.285071 0.289880 0.294021 0.296711 0.304790 0.308527 0.311928 0.315911 0.322087 0.328653 0.333285 0.336732 0.341251 0.346178 0.347783 0.355389 0.363332 0.368073 0.373972 0.375995 0.382537 0.395558 0.404284 0.404959 0.426489 0.431975 0.443614 0.452464 0.460859 0.473308 0.492086 0.505424 0.528362 0.539417 0.543389 0.545207 0.555021 0.566104 0.575899 0.585842 0.595482 0.617427 0.624586 0.631312 0.648020 0.659155 0.669227 0.689266 0.722199 0.748690 0.757823 0.779043 0.786277 0.799114 0.804624 0.821679 0.829698 0.840235 0.843924 0.846253 0.850581 0.855338 0.862019 0.880755 0.889814 0.901352 0.903402 0.920999 0.924206 0.932739 0.943727 0.958299 0.962261 0.965626 0.978993 0.986670 0.994618 0.999881 1.002852 1.027161 1.033676 1.046893 1.047336 1.053779 1.071863 1.079929 1.089658 1.103706 1.116318 1.129753 1.134930 1.148116 1.160965 1.173002 1.183667 1.200737 1.217220 1.234397 1.261615 1.278319 1.293682 1.337705 1.340211 1.433444 1.438398 1.496196 1.738212 22.215449 22.305378 22.315573 22.401293 22.415436 22.446258 22.451974 22.466528 22.477983 22.485177 22.489452 22.501535 22.502699 22.519918 22.530506 22.554124 22.567259 22.588417 22.615016 22.622784 22.688747 22.708639 31.330335 41.457255 29.117247 22.050768 15.960189 15.959733 15.955313 15.956009 15.957807 15.958040 15.955562 15.955414 15.955675 15.955312 15.954265 15.954714 15.955794 15.955357 15.955746 15.955093 15.954581 15.954348 15.954518 15.955715 15.955540 15.956162 1.858682 2.314694 1.388894 1.486534 1.433565 1.485817 1.501103 1.565468 1.416813 1.549362 1.540535 1.394326 1.612763 1.616063 1.565959 1.393207 1.611879 1.389988 1.429380 1.320594 1.244194 1.461843 1.378854 1.324578 1.236870 0.989270 1.125639 1.078925 1.292577 1.092060 1.206124 1.074720 1.096397 1.201362 1.237690 1.235139 1.226314 1.143023 1.387373 1.214022 1.134399 1.313480 1.295322 1.199914 1.196881 1.340491 1.226114 1.241847 1.252986 1.296621 1.227387 1.278310 1.323362 1.037281 1.533269 1.227085 1.371511 1.542122 1.456455 1.589891 1.858382 1.153931 1.519712 1.143303 1.210844 1.562067 1.371651 1.733327 1.705881 1.391830 1.469267 1.646173 1.843625 1.682006 1.300146 1.270438 1.174491 1.268562 1.335265 1.160743 1.264795 1.691016 1.179857 1.277379 1.140241 1.215548 1.207399 1.233386 1.235837 1.342354 1.392852 1.141177 1.335818 1.228614 1.109537 1.250612 1.262241 1.275075 1.209550 1.158390 1.365608 1.276775 1.347902 1.307500 1.309307 1.224725 1.385819 1.518104 1.366612 1.355457 1.413255 1.291508 1.352373 1.695705 1.394657 1.666837 1.649540 1.133535 1.369779 1.474849 1.361108 1.428844 1.583539 1.342579 1.701121 1.301196 1.499676 1.358522 1.469463 1.263689 1.500316 1.470681 1.532457 1.414984 1.591879 1.640321 1.477544 1.453427 1.527000 1.669744 1.485061 1.765840 1.677154 2.050267 1.908215 1.707603 1.745106 1.921920 1.834016 1.986859 1.959764 1.688994 1.793396 1.696628 1.620248 1.705927 1.607012 1.870125 1.875520 1.821699 1.741805 1.832923 1.731879 1.700867 2.113563 2.012498 1.990449 1.857817 1.988092 2.089843 1.974722 1.915539 2.030567 1.693298 2.064092 2.145529 1.939026 2.060573 1.936147 1.856351 2.173313 2.916581 2.187734 2.212895 2.349010 2.735048 1.846085 2.280353 2.052634 1.995296 2.353784 2.594011 2.474511 2.415214 2.755461 2.344973 2.538395 2.518301 2.625941 2.771054 2.821450 2.859577 2.931759 2.878030 2.879924 2.851874 2.889940 2.911403 2.920561 2.954462 2.946933 2.943308 3.009593 2.946996 2.804212 2.867361 2.793251 2.860380 2.887502 2.968969 2.800736 2.840288 2.823697 2.986130 2.786856 2.813868 2.893897 2.816899 2.649229 2.635700 2.743355 2.636572 2.743823 2.649849 2.649601 2.586373 2.726691 2.688216 2.833817 2.697936 2.686178 2.868762 2.718129 2.721749 2.799334 2.961461 2.876237 2.991944 2.758324 2.892549 3.076626 3.055225 2.937242 3.075255 3.945788 5.079285 57.408091 57.404915 57.405703 57.409057 57.409244 57.402473 57.409227 57.406264 57.394298 57.401447 57.404766 57.382790 57.382915 57.390297 57.397220 57.401264 57.395417 57.393611 57.395746 57.391723 57.382344 57.381018 80.067092 105.843112 9.805848073501D+02 PT24488.900S 2017-05-27T10:24:44.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|56 H 1S|2S 1.13223 0.85942 0.92907 0.93297 0.95448 1.22399 1.28555 0.14463 0.38906 0.42750 1.15946 0.83076 0.82979 0.78883 0.99178 1.00165 1.00889 0.15393 0.15908 0.14813 1.17435 0.81400 0.73837 0.51963 0.94423 0.73778 0.91745 0.04922 0.03463 0.05753 1.17439 0.81397 0.74040 0.53136 0.95198 0.92643 0.70884 0.11887 0.00245 -0.00882 1.17429 0.81399 0.73328 0.66547 0.73655 0.94394 0.96697 0.01814 0.18587 0.22814 1.17423 0.81417 0.73542 0.71515 0.85919 0.90925 0.92675 0.12370 0.17885 0.18669 1.17414 0.81427 0.72012 0.71606 0.94397 0.94854 0.86070 0.21521 0.25256 0.10279 1.17413 0.81428 0.71906 0.73124 0.87218 0.94067 0.94123 0.11762 0.24037 0.21682 1.17414 0.81427 0.72035 0.73624 0.94792 0.85950 0.94622 0.23398 0.10963 0.24681 1.17414 0.81417 0.71939 0.72851 0.91102 0.92447 0.91522 0.17652 0.23979 0.25064 1.17422 0.81388 0.74494 0.61482 0.75853 0.95564 0.95087 -0.01690 0.15841 0.08956 1.17431 0.81382 0.73465 0.69025 0.83597 0.86795 0.90102 0.04235 0.08863 0.16861 1.17431 0.81383 0.75540 0.36869 0.89012 0.81417 0.92247 -0.16330 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0.000005162 -0.000005185 0.000008237 -0.000004620 -0.000005377 -0.000002910 0.000000037 -0.000006988 0.000007141 -0.000003762 -0.000001125 -0.000004009 294.2414999999998 AuxInfo=1/0/N:7,8,9,10,6,23,24,19,21,20,22,15,17,16,18,5,11,3,4,13,14,12,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:56ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s1s5;s1;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000059504 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 1 1 AuxInfo=1/0/N:7,8,9,10,6,23,24,19,21,20,22,15,17,16,18,5,11,3,4,13,14,12,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:56ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s1s5;s1;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6516.inp" -scrdir="/scratch/" chk=000059504-Freq.chk nprocshared=8 mem=31GB #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 000059504 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000439 0.000094 0.093052 0.023105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.000305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.2042503686 304 704 304 89 89 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 56 56 56 1.00e+00 60 F C22H32NO(1+) 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 0 294.2414999999998 AuxInfo=1/0/N:7,8,9,10,6,23,24,19,21,20,22,15,17,16,18,5,11,3,4,13,14,12,2,1/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,23.4/rA:56ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s1s5;s1;s12;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213292 0.1381687 0.1128839 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= 21736 NPrTT= 108480 LenC2= 18851 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 292 292 293 294 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.486829121437 -985.610903503562 -0.124074382125 -985.884274479278 -0.273370975716 -985.901541118565 -0.017266639287 -985.916710644265 -0.015169525700 -985.917738408065 -0.001027763799 -985.917802597839 -0.000064189775 -985.917810939747 -0.000008341908 -985.918147569676 -0.000336629929 -985.918148358978 -0.000000789302 -985.918148171917 0.000000187061 -985.918148562642 -0.000000390725 -985.918148571891 -0.000000009249 -985.918148572388 -0.000000000497 -985.918148572552 -0.000000000163 -985.918148572518 0.000000000034 -985.918148573 16 9.805857208495e+02 -6.480466541666e+03 2.407758421875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134818. IVT= 300678 IEndB= 300678 NGot= 4160749568 MDV= 3085800911 LenX= 3085800911 LenY= 3085708054 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 4160748700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088850374. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.14D+02 6.50D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 7.22D+01 1.75D+00. 168 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.70D-01 6.36D-02. 168 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 5.09D-05 7.16D-04. 81 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 8.86D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.20D-13 6.03D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.34D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 758 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.733 -9.669 265.210 -13.261 5.764 196.776 385.156 -6.501 482.057 -32.288 23.461 370.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5742.400S 2017-05-27T10:36:51.000+02:00 -18.87730 -14.25956 -10.10476 -10.09991 -10.08337 -10.08307 -10.07474 -10.05546 -10.03252 -10.03118 -10.03061 -10.02615 -10.00609 -9.99886 -9.99625 -9.99597 -9.99568 -9.99547 -9.99219 -9.97616 -9.97568 -9.97490 -9.97406 -9.97358 -1.05469 -1.04302 -0.87385 -0.87285 -0.86137 -0.85087 -0.83315 -0.79615 -0.77885 -0.76616 -0.76419 -0.76221 -0.75360 -0.74340 -0.71545 -0.69600 -0.68634 -0.64789 -0.63737 -0.63017 -0.62295 -0.61340 -0.59863 -0.58977 -0.58357 -0.57273 -0.55556 -0.54342 -0.53940 -0.53322 -0.52944 -0.52548 -0.51271 -0.50715 -0.50177 -0.49929 -0.49368 -0.48767 -0.48376 -0.47813 -0.47706 -0.47210 -0.47009 -0.46793 -0.46232 -0.45987 -0.45476 -0.45219 -0.45105 -0.44573 -0.44184 -0.43977 -0.43770 -0.41178 -0.40444 -0.39311 -0.38975 -0.38406 -0.37224 -0.36545 -0.32761 -0.31898 -0.31218 -0.29522 -0.29300 -0.14029 -0.13082 -0.11717 -0.10955 -0.10608 -0.08469 -0.07516 -0.07159 -0.06839 -0.06200 -0.05177 -0.04291 -0.03572 -0.02742 -0.02016 -0.01893 -0.00769 -0.00714 -0.00513 -0.00041 0.00567 0.00940 0.01273 0.01697 0.01887 0.02931 0.02987 0.03289 0.03726 0.03936 0.04237 0.04921 0.05233 0.05368 0.05760 0.06361 0.06637 0.07025 0.07184 0.07441 0.07867 0.08221 0.08588 0.08663 0.09435 0.10016 0.10262 0.11028 0.11779 0.12816 0.13394 0.13516 0.14568 0.14888 0.15464 0.15804 0.15872 0.16240 0.17068 0.17215 0.18008 0.18187 0.18948 0.19469 0.19650 0.20203 0.20812 0.21098 0.21133 0.21613 0.22311 0.22581 0.22724 0.23367 0.23965 0.24489 0.24774 0.25123 0.25865 0.26146 0.26940 0.27476 0.27854 0.28148 0.28508 0.28991 0.29403 0.29672 0.30480 0.30852 0.31198 0.31596 0.32215 0.32866 0.33328 0.33673 0.34127 0.34620 0.34779 0.35541 0.36331 0.36806 0.37398 0.37600 0.38254 0.39557 0.40428 0.40493 0.42648 0.43200 0.44365 0.45250 0.46088 0.47330 0.49211 0.50544 0.52837 0.53942 0.54338 0.54522 0.55503 0.56608 0.57592 0.58584 0.59549 0.61747 0.62460 0.63131 0.64801 0.65916 0.66924 0.68931 0.72222 0.74871 0.75783 0.77905 0.78630 0.79913 0.80463 0.82170 0.82971 0.84023 0.84393 0.84625 0.85059 0.85534 0.86204 0.88076 0.88981 0.90136 0.90341 0.92101 0.92420 0.93275 0.94373 0.95832 0.96227 0.96562 0.97898 0.98667 0.99463 0.99987 1.00285 1.02716 1.03368 1.04689 1.04734 1.05377 1.07186 1.07993 1.08966 1.10370 1.11632 1.12975 1.13494 1.14812 1.16097 1.17302 1.18367 1.20075 1.21722 1.23440 1.26162 1.27834 1.29368 1.33769 1.34021 1.43345 1.43842 1.49621 1.73821 22.21546 22.30538 22.31558 22.40129 22.41543 22.44626 22.45198 22.46654 22.47799 22.48518 22.48945 22.50154 22.50270 22.51992 22.53051 22.55413 22.56727 22.58843 22.61502 22.62279 22.68876 22.70864 31.33036 41.45725 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 56 O 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 H H H H -0.294688 -0.142501 0.017229 0.032469 -0.378976 -0.581838 -0.730065 -0.735317 -0.724117 -0.721385 -0.259524 -0.264236 0.361285 0.425153 -0.383812 -0.442673 -0.393378 -0.361341 -0.231263 -0.223605 -0.220983 -0.236679 -0.236528 -0.237613 0.275498 0.242806 0.279009 0.282765 0.265186 0.257594 0.269434 0.257023 0.224245 0.275564 0.261730 0.244514 0.240035 0.264325 0.241055 0.233009 0.257546 0.249445 0.247114 0.222142 0.202099 0.218739 0.254097 0.243138 0.246018 0.267833 0.238164 0.242172 0.233298 0.242015 0.241385 0.245391 1.00000 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.294688 -0.142501 0.292727 0.275274 0.182797 0.210376 0.026767 0.010962 0.014272 0.032721 0.164717 -0.045498 0.361285 0.425153 -0.129715 -0.199535 -0.147360 -0.093508 0.006900 0.018567 0.012315 0.005337 0.004857 0.007778 1.00000 -5.14427086e+00 -3.84051273e-01 -1.07210430e-01 2.54733234e+02 -9.66850274e+00 2.65210043e+02 -1.32609543e+01 5.76386706e+00 1.96776002e+02 -30.8932 -12.1664 -4.2418 -0.0006 -0.0005 0.0004 4.8370 17.7871 22.7890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6150 16.9088 20.7466 39.9836 45.1274 56.7610 71.3490 100.6213 104.1841 117.2611 160.3517 175.9265 189.9707 201.4548 205.5923 217.5346 227.0837 233.7342 249.4191 261.2478 274.3118 287.3073 312.1120 328.9095 344.5815 359.6742 375.6972 386.8262 400.7122 404.1403 419.1528 431.5727 448.2146 459.7117 474.5384 499.1870 545.0532 583.5710 606.5224 614.4136 616.1663 645.6716 661.3665 701.3686 704.8849 710.0741 741.9305 771.9735 824.9858 836.1596 857.9637 861.1250 865.5328 874.6484 891.7925 894.7671 915.4277 932.1818 935.0577 939.7643 941.6264 944.9645 956.9923 960.1519 983.3346 985.6350 989.6089 990.6533 1004.7275 1006.8125 1015.2956 1025.1420 1029.8217 1072.4580 1080.5426 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