Gaussian 09 GINC-KIMIK2076 CBGUSER 000040330 EM64L-G09RevD.01 7-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 395.3124095999997 0 1 AuxInfo=1/0/N:24,25,19,20,12,13,23,28,21,9,10,27,16,22,7,18,26,15,17,11,8,14,29,2,3,4,6,5,1/E:(1,2)(3,4)(5,6)(10,11)(24,25,26)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:57SFFFONCCCCC3CCC3C3C3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s8;s9;s10;s1s11;s14;s11;s15;s16s17;s12;s13;s15;s17;s18;s19;s20;s22;s1s21;s23s26;s2s3s4s26;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s19;s19;s20;s20;s5;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21329.inp" -scrdir="/scratch/" chk=000040330.chk nprocshared=4 mem=3GB #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 000040330 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 32 19 19 19 16 14 12 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 31.9720718 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 14 27 29 29 29 8 46 7 9 10 8 30 31 11 32 12 33 34 13 35 36 14 16 19 37 38 20 39 40 15 17 21 18 41 18 22 23 24 42 43 25 44 45 27 47 26 48 28 49 50 51 52 53 54 55 28 29 56 57 1.725 1.7007 1.3658 1.3657 1.3647 1.432 0.9724 1.4611 1.4629 1.4629 1.5394 1.0952 1.0999 1.4973 1.0909 1.5278 1.098 1.0956 1.5277 1.0946 1.0984 1.4066 1.3949 1.529 1.0948 1.0975 1.5292 1.0973 1.0953 1.3995 1.4353 1.4423 1.3946 1.0886 1.4177 1.4118 1.4041 1.5205 1.0968 1.0929 1.5205 1.0963 1.0962 1.3743 1.0828 1.3952 1.0876 1.3952 1.0883 1.0936 1.0945 1.0948 1.0946 1.0948 1.0945 1.3914 1.4918 1.0809 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 14 8 7 7 9 6 6 6 8 8 30 5 5 5 7 7 11 6 6 6 12 12 33 6 6 6 13 13 35 8 8 14 9 9 9 19 19 37 10 10 10 20 20 39 1 1 11 14 14 17 11 11 18 15 15 18 16 16 17 12 12 12 24 24 42 13 13 13 25 25 44 15 15 27 17 17 26 18 18 28 19 19 19 50 50 51 20 20 20 53 53 54 22 22 28 1 1 21 23 23 26 2 2 2 3 3 4 1 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 27 46 9 10 10 8 30 31 30 31 31 7 11 32 11 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 16 16 19 37 38 37 38 38 20 39 40 39 40 40 11 15 15 17 21 21 18 41 41 18 22 22 17 23 23 24 42 43 42 43 43 25 44 45 44 45 45 27 47 47 26 48 48 28 49 49 50 51 52 51 52 52 53 54 55 54 55 55 28 29 29 21 56 56 26 57 57 3 4 26 4 26 26 92.4959 107.5192 110.5033 110.5048 110.398 111.3662 112.7091 110.8298 108.7168 109.3327 103.5691 109.6838 108.8028 104.3553 112.0303 109.9546 111.7176 110.3212 111.3866 111.9804 110.022 107.0072 105.9488 110.3208 111.9828 111.1477 106.7458 110.6918 105.7871 122.6726 118.1427 119.1847 111.1838 112.0336 108.2913 110.1481 109.0654 105.9261 111.1795 109.7732 111.3295 109.321 108.3825 106.7324 126.2675 111.8601 121.8724 118.0924 110.3177 131.5899 121.1779 119.9552 118.8585 119.9903 120.9491 119.0606 119.6823 121.0026 119.3151 111.5062 109.733 111.4284 108.7932 108.5108 106.7179 111.5034 109.8773 109.8875 109.0446 109.1622 107.2641 113.4036 124.5264 122.07 120.6329 120.6734 118.6937 120.7839 120.5557 118.6604 111.2103 110.3358 110.8066 108.2886 108.0508 108.0398 111.0363 110.9692 110.2577 108.3099 108.0761 108.0855 120.1083 119.9651 119.9266 111.9226 120.6152 127.4622 120.0992 118.8044 121.0964 105.1171 105.565 113.6176 105.5708 113.5824 112.6162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 27 27 14 14 46 46 46 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 30 30 30 31 31 31 5 5 7 7 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 16 16 8 8 14 14 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 1 1 11 11 14 14 21 21 14 14 17 17 11 11 41 41 15 15 22 22 15 15 18 18 16 16 17 17 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 15 15 47 47 17 17 48 48 18 18 49 49 22 22 29 29 22 22 22 28 28 28 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 26 14 14 27 27 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 11 15 21 56 7 11 32 8 30 31 8 30 31 12 33 34 12 33 34 13 35 36 13 35 36 5 11 32 5 11 32 5 11 32 14 16 14 16 14 16 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 1 15 1 15 18 41 18 41 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 17 21 17 21 18 22 18 22 27 47 27 47 17 23 17 23 16 23 16 23 26 48 26 48 28 49 28 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 1 56 1 56 28 29 28 29 26 57 26 57 23 57 23 57 2 3 4 2 3 4 -179.9769 0.0117 -0.0266 -179.9875 56.5266 179.3899 -61.2282 -161.1052 -38.6085 76.9442 76.4061 -161.0971 -45.5444 77.4467 -45.0422 -163.4864 -160.0022 77.5088 -40.9353 -157.447 -38.7074 79.3745 80.0029 -161.2576 -43.1757 -178.9641 60.1032 -64.7579 56.2691 -64.6636 170.4753 -56.1505 -177.0833 58.0557 116.3935 -63.6636 -122.1657 57.7773 1.7143 -178.3428 59.133 -64.6026 178.9391 -177.5805 58.6839 -57.7744 -62.9169 173.3475 56.8892 179.1289 58.0413 -59.9158 57.24 -63.8477 178.1952 -57.4273 -178.515 63.5279 -0.0745 179.9379 179.9831 -0.0045 -179.9343 1.1339 0.0106 -178.9211 178.553 57.9422 -60.0324 -56.6441 -177.2549 64.7705 59.2079 -61.4029 -179.3774 178.5473 57.5247 -60.2748 -60.1002 178.8773 61.0777 55.8763 -65.1463 177.0542 179.9953 0.0054 -0.0154 179.9947 0.0296 179.9996 -179.9831 -0.013 -0.0257 179.9868 179.9862 -0.0013 0.0037 -179.9809 178.9469 -1.0377 -0.0241 179.9607 -179.9947 -0.0099 -179.9706 0.0453 -0.0002 -179.9844 179.9855 -0.058 0.0008 179.9574 57.0942 177.2804 -63.1067 178.2542 -61.5597 58.0533 -66.0006 54.1855 173.7985 -60.4334 60.0877 179.8114 61.0737 -178.4052 -58.6815 177.9671 -61.5118 58.2119 0.0347 179.9923 -179.9774 -0.0198 0.0196 -179.9644 -179.996 0.0201 0.0186 179.96 -179.9388 0.0026 -0.0287 -179.9688 179.9553 0.0152 179.9878 -59.9167 60.0264 0.0038 120.0993 -119.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 342 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 22970 LenP2D= 69007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 1.92D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00253 0.00296 0.00383 0.00387 0.00419 0.00481 0.00492 0.00520 0.00677 0.00924 0.01021 0.01228 0.01620 0.01674 0.01690 0.01777 0.01848 0.01890 0.01909 0.02002 0.02050 0.02081 0.02095 0.02097 0.02116 0.02152 0.02214 0.02237 0.02251 0.02431 0.03238 0.03568 0.03582 0.03611 0.03815 0.04287 0.04716 0.04754 0.04834 0.04876 0.04890 0.04913 0.05277 0.05524 0.05544 0.05550 0.05605 0.05620 0.05638 0.06235 0.06448 0.08250 0.08384 0.08388 0.08418 0.08516 0.09561 0.09711 0.10010 0.10325 0.12153 0.12228 0.12239 0.12353 0.12825 0.13123 0.13149 0.13532 0.14645 0.15810 0.15920 0.15992 0.16000 0.16001 0.16003 0.16004 0.16021 0.16030 0.16041 0.16086 0.16244 0.17716 0.18009 0.19085 0.19929 0.21180 0.21793 0.21940 0.22007 0.22272 0.22499 0.22869 0.23489 0.23597 0.23827 0.24162 0.24357 0.24722 0.24888 0.25104 0.25299 0.25650 0.25750 0.27463 0.28366 0.29272 0.29456 0.29598 0.29930 0.30346 0.30574 0.31669 0.31914 0.32944 0.33356 0.33635 0.33820 0.33925 0.33973 0.34032 0.34066 0.34108 0.34111 0.34215 0.34227 0.34267 0.34271 0.34284 0.34288 0.34304 0.34316 0.34333 0.34436 0.34515 0.34672 0.34827 0.34970 0.35012 0.35149 0.35303 0.35652 0.35715 0.35971 0.37470 0.38115 0.38256 0.38528 0.39002 0.40263 0.41235 0.42047 0.43257 0.44145 0.44666 0.45554 0.45659 0.45968 0.46381 0.46915 0.48577 0.50514 0.51016 0.52594 0.52858 RFO step: Lambda=-1.97441299D-08. 1 2 3 0.00100400 0.00000170 0.00000000 0.00000161 0.00000001 0.00000001 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 R58 R59 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 A104 A105 A106 A107 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 D151 D152 3.42480 3.40496 2.68941 2.67149 2.69663 2.79305 1.87458 2.78612 2.81656 2.81108 2.94654 2.08733 2.12332 2.87117 2.09901 2.91968 2.11464 2.08870 2.91519 2.09384 2.11960 2.69462 2.64000 2.91890 2.09662 2.09783 2.92198 2.09147 2.09420 2.68610 2.72788 2.73777 2.71030 2.06974 2.73526 2.69614 2.70942 2.91638 2.09768 2.09003 2.91755 2.09699 2.09645 2.60403 2.06381 2.64240 2.06627 2.63247 2.07035 2.09096 2.08943 2.09199 2.09078 2.09043 2.08902 2.70463 2.83095 2.05731 2.06779 1.56664 1.89477 1.96871 1.96766 1.98976 1.98736 1.91317 1.94597 1.87318 1.87756 1.86096 1.89839 1.85563 1.91706 1.96845 1.90509 1.91837 1.97479 1.93490 1.88433 1.91565 1.89272 1.85692 1.98613 1.88108 1.94263 1.88432 1.90948 1.85437 2.13729 2.09602 2.04980 1.97657 1.91740 1.89209 1.90304 1.91532 1.85554 1.95940 1.89195 1.92611 1.92226 1.89983 1.86184 2.19540 1.94001 2.14751 2.08008 1.96691 2.23613 2.13268 2.06887 2.08113 2.06145 2.14304 2.07868 2.09468 2.11396 2.07454 1.96824 1.90324 1.89243 1.91375 1.92298 1.85987 1.96536 1.91096 1.90784 1.91034 1.91047 1.85563 1.98343 2.16604 2.13370 2.10230 2.09619 2.08469 2.11663 2.07296 2.09360 1.93606 1.94400 1.94275 1.87857 1.87901 1.88054 1.93673 1.93672 1.94651 1.87741 1.88150 1.88222 2.11032 2.10663 2.06611 1.96777 2.06855 2.24687 2.08388 2.10787 2.09141 1.85723 1.83177 1.96549 1.84994 1.98075 1.96725 -3.11628 0.00105 -0.00462 3.14026 0.89808 3.02240 -1.18597 -2.52620 -0.42787 1.62860 1.47248 -2.71238 -0.65591 1.37207 -0.78875 -2.81634 -2.63776 1.48461 -0.54299 -2.74321 -0.65414 1.37271 1.26611 -2.92802 -0.90116 -3.02589 1.20327 -0.93439 1.13662 -0.91741 -3.05507 -0.86014 -2.91417 1.23136 2.38369 -0.77089 -1.82047 1.30814 0.30973 -2.84485 1.18332 -0.94916 -2.96999 -2.92854 1.22217 -0.79866 -0.90666 -3.03914 1.22322 3.09310 0.96575 -1.06734 1.00587 -1.12147 3.12862 -1.00504 -3.13239 1.11770 -0.04582 3.12277 3.10843 -0.00616 -3.11549 0.06058 0.01375 -3.09336 -3.08607 1.06682 -0.95171 -0.94561 -3.07590 1.18876 1.08025 -1.05004 -3.06856 3.12447 0.99498 -1.03127 -1.04874 3.10495 1.07871 0.98677 -1.14272 3.11421 -3.12754 0.00257 -0.00943 3.12068 0.01720 -3.13057 -3.11093 0.02449 -0.00624 3.14140 3.12261 -0.01294 -0.00574 3.13728 3.10113 -0.03903 -0.01008 3.13011 3.13745 -0.00554 -3.13417 0.00626 0.00119 -3.14156 -3.13616 0.00649 0.00685 -3.13369 1.05917 -3.13187 -1.03270 -3.09966 -1.00751 1.09166 -1.05793 1.03421 3.13338 -1.04922 1.03709 3.13598 1.08062 -3.11626 -1.01736 3.10801 -1.08886 1.01003 0.00703 -3.13827 -3.14048 -0.00260 0.00209 -3.12233 -3.13835 0.02042 -0.00366 -3.13792 3.13687 0.00261 -0.00089 3.13344 3.12392 -0.02494 -2.25504 -0.14354 1.95966 0.90330 3.01480 -1.16518 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 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-0.00011 -0.00011 0.00006 0.00009 0.00010 0.00017 0.00020 0.00021 0.00010 0.00010 0.00008 -0.00003 -0.00002 -0.00004 0.00012 0.00013 0.00016 0.00015 0.00015 0.00019 0.00011 0.00011 0.00015 0.00003 0.00017 0.00003 0.00016 -0.00001 0.00013 0.00000 -0.00004 -0.00004 -0.00003 -0.00008 -0.00007 -0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00003 0.00004 0.00006 0.00006 0.00003 0.00005 0.00005 0.00003 0.00008 -0.00011 -0.00006 -0.00012 -0.00013 0.00002 0.00000 -0.00008 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00009 0.00008 0.00010 0.00007 0.00005 0.00007 0.00007 0.00005 0.00007 0.00005 0.00005 0.00001 0.00001 0.00008 0.00006 0.00008 0.00006 0.00001 0.00006 0.00001 0.00006 0.00007 0.00004 0.00009 0.00005 -0.00012 -0.00008 -0.00010 -0.00007 0.00006 0.00011 0.00004 0.00009 0.00004 0.00012 0.00000 0.00008 0.00009 0.00008 0.00007 0.00006 0.00005 0.00004 0.00008 0.00007 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 0.00006 -0.00011 0.00002 0.00006 -0.00027 0.00000 -0.00033 0.00010 -0.00002 0.00002 -0.00010 -0.00013 -0.00001 0.00019 0.00031 0.00367 0.00367 0.00376 0.00335 0.00335 0.00344 3.42481 3.40496 2.68946 2.67142 2.69669 2.79304 1.87458 2.78608 2.81654 2.81107 2.94657 2.08734 2.12334 2.87115 2.09902 2.91969 2.11464 2.08871 2.91520 2.09385 2.11960 2.69464 2.63999 2.91891 2.09663 2.09784 2.92200 2.09148 2.09421 2.68613 2.72790 2.73777 2.71030 2.06974 2.73528 2.69617 2.70942 2.91639 2.09769 2.09004 2.91756 2.09699 2.09646 2.60404 2.06381 2.64242 2.06629 2.63247 2.07035 2.09096 2.08944 2.09200 2.09078 2.09043 2.08903 2.70463 2.83097 2.05732 2.06778 1.56664 1.89478 1.96875 1.96767 1.98983 1.98738 1.91312 1.94595 1.87320 1.87754 1.86099 1.89838 1.85562 1.91712 1.96849 1.90506 1.91835 1.97480 1.93488 1.88431 1.91563 1.89276 1.85693 1.98616 1.88104 1.94263 1.88433 1.90948 1.85437 2.13730 2.09602 2.04979 1.97656 1.91741 1.89205 1.90307 1.91531 1.85555 1.95938 1.89194 1.92614 1.92226 1.89984 1.86183 2.19540 1.94001 2.14751 2.08009 1.96690 2.23613 2.13270 2.06887 2.08111 2.06143 2.14307 2.07866 2.09469 2.11394 2.07456 1.96827 1.90322 1.89242 1.91373 1.92299 1.85989 1.96538 1.91095 1.90783 1.91035 1.91047 1.85562 1.98342 2.16605 2.13369 2.10229 2.09619 2.08471 2.11663 2.07295 2.09361 1.93606 1.94399 1.94277 1.87857 1.87902 1.88053 1.93673 1.93671 1.94651 1.87741 1.88150 1.88222 2.11034 2.10660 2.06613 1.96778 2.06856 2.24684 2.08388 2.10794 2.09135 1.85713 1.83169 1.96560 1.85001 1.98083 1.96716 -3.11631 0.00097 -0.00454 3.14023 0.89767 3.02201 -1.18636 -2.52618 -0.42784 1.62863 1.47236 -2.71249 -0.65601 1.37212 -0.78866 -2.81624 -2.63760 1.48481 -0.54278 -2.74311 -0.65404 1.37279 1.26608 -2.92804 -0.90121 -3.02577 1.20340 -0.93423 1.13677 -0.91725 -3.05488 -0.86003 -2.91405 1.23151 2.38372 -0.77072 -1.82044 1.30830 0.30972 -2.84472 1.18332 -0.94920 -2.97003 -2.92857 1.22209 -0.79873 -0.90667 -3.03919 1.22317 3.09311 0.96579 -1.06731 1.00591 -1.12142 3.12868 -1.00501 -3.13234 1.11775 -0.04579 3.12284 3.10832 -0.00622 -3.11561 0.06045 0.01377 -3.09336 -3.08615 1.06677 -0.95177 -0.94566 -3.07592 1.18873 1.08024 -1.05003 -3.06856 3.12456 0.99505 -1.03118 -1.04867 3.10501 1.07878 0.98684 -1.14267 3.11429 -3.12749 0.00262 -0.00942 3.12069 0.01728 -3.13051 -3.11085 0.02455 -0.00623 3.14146 3.12262 -0.01288 -0.00567 3.13732 3.10122 -0.03897 -0.01020 3.13003 3.13735 -0.00561 -3.13412 0.00637 0.00123 -3.14147 -3.13612 0.00661 0.00685 -3.13361 1.05926 -3.13179 -1.03263 -3.09959 -1.00746 1.09170 -1.05785 1.03428 3.13344 -1.04925 1.03706 3.13595 1.08060 -3.11628 -1.01739 3.10799 -1.08889 1.01000 0.00696 -3.13821 -3.14060 -0.00258 0.00214 -3.12260 -3.13835 0.02009 -0.00356 -3.13794 3.13689 0.00251 -0.00102 3.13343 3.12411 -0.02463 -2.25137 -0.13987 1.96342 0.90665 3.01816 -1.16174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.009545 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.019904e-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 R58 R59 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 14 27 29 29 29 8 46 7 9 10 8 30 31 11 32 12 33 34 13 35 36 14 16 19 37 38 20 39 40 15 17 21 18 41 18 22 23 24 42 43 25 44 45 27 47 26 48 28 49 50 51 52 53 54 55 28 29 56 57 1.8123 1.8018 1.4232 1.4137 1.427 1.478 0.992 1.4744 1.4905 1.4876 1.5592 1.1046 1.1236 1.5194 1.1107 1.545 1.119 1.1053 1.5427 1.108 1.1216 1.4259 1.397 1.5446 1.1095 1.1101 1.5462 1.1068 1.1082 1.4214 1.4435 1.4488 1.4342 1.0953 1.4474 1.4267 1.4338 1.5433 1.11 1.106 1.5439 1.1097 1.1094 1.378 1.0921 1.3983 1.0934 1.393 1.0956 1.1065 1.1057 1.107 1.1064 1.1062 1.1055 1.4312 1.4981 1.0887 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 14 8 7 7 9 6 6 6 8 8 30 5 5 5 7 7 11 6 6 6 12 12 33 6 6 6 13 13 35 8 8 14 9 9 9 19 19 37 10 10 10 20 20 39 1 1 11 14 14 17 11 11 18 15 15 18 16 16 17 12 12 12 24 24 42 13 13 13 25 25 44 15 15 27 17 17 26 18 18 28 19 19 19 50 50 51 20 20 20 53 53 54 22 22 28 1 1 21 23 23 26 2 2 2 3 3 4 1 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 27 46 9 10 10 8 30 31 30 31 31 7 11 32 11 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 16 16 19 37 38 37 38 38 20 39 40 39 40 40 11 15 15 17 21 21 18 41 41 18 22 22 17 23 23 24 42 43 42 43 43 25 44 45 44 45 45 27 47 47 26 48 48 28 49 49 50 51 52 51 52 52 53 54 55 54 55 55 28 29 29 21 56 56 26 57 57 3 4 26 4 26 26 89.762 108.5624 112.7986 112.7388 114.0049 113.8673 109.6163 111.4957 107.3252 107.576 106.6253 108.7698 106.3197 109.8395 112.7841 109.1537 109.9146 113.147 110.8617 107.964 109.7589 108.4448 106.3937 113.7971 107.7779 111.3045 107.9637 109.4052 106.2475 122.4577 120.0933 117.4451 113.2492 109.8591 108.4089 109.0362 109.7395 106.3145 112.2656 108.4005 110.3582 110.1375 108.8521 106.6756 125.7869 111.1544 123.0435 119.1797 112.6956 128.1208 122.1936 118.5373 119.2401 118.1125 122.7873 119.0993 120.0164 121.1212 118.8624 112.7718 109.0478 108.4284 109.6499 110.1788 106.5627 112.607 109.4899 109.3109 109.4545 109.4622 106.3199 113.642 124.1051 122.2519 120.4529 120.1028 119.4442 121.2741 118.7717 119.9542 110.9283 111.3832 111.3116 107.634 107.6593 107.7469 110.9664 110.9658 111.5265 107.5676 107.8021 107.8434 120.9126 120.7008 118.3796 112.7447 118.5189 128.736 119.3976 120.7719 119.8292 106.4115 104.9528 112.6144 105.9936 113.4887 112.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 27 27 14 14 46 46 46 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 30 30 30 31 31 31 5 5 7 7 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 16 16 8 8 14 14 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 1 1 11 11 14 14 21 21 14 14 17 17 11 11 41 41 15 15 22 22 15 15 18 18 16 16 17 17 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 15 15 47 47 17 17 48 48 18 18 49 49 22 22 29 29 22 22 22 28 28 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 14 14 27 27 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 11 15 21 56 7 11 32 8 30 31 8 30 31 12 33 34 12 33 34 13 35 36 13 35 36 5 11 32 5 11 32 5 11 32 14 16 14 16 14 16 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 1 15 1 15 18 41 18 41 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 17 21 17 21 18 22 18 22 27 47 27 47 17 23 17 23 16 23 16 23 26 48 26 48 28 49 28 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 1 56 1 56 28 29 28 29 26 57 26 57 23 57 23 57 2 3 4 2 3 -178.5496 0.0601 -0.2648 179.9238 51.4562 173.1705 -67.951 -144.7405 -24.5153 93.312 84.3668 -155.408 -37.5807 78.6135 -45.1919 -161.3645 -151.1328 85.0618 -31.1108 -157.1741 -37.4796 78.6505 72.5425 -167.7629 -51.6329 -173.3709 68.9422 -53.5367 65.1233 -52.5636 -175.0425 -49.2826 -166.9695 70.5516 136.5754 -44.1686 -104.3051 74.9509 17.7462 -162.9979 67.7991 -54.383 -170.1679 -167.7928 70.0252 -45.7597 -51.9478 -174.1298 70.0853 177.2217 55.3337 -61.1539 57.6324 -64.2556 179.2568 -57.5847 -179.4727 64.0397 -2.6254 178.9214 178.0999 -0.3532 -178.5045 3.4711 0.7881 -177.2363 -176.8191 61.1242 -54.5289 -54.1794 -176.2361 68.1108 61.894 -60.1627 -175.8158 179.0189 57.0079 -59.0875 -60.0883 177.9007 61.8053 56.5377 -65.4733 178.4313 -179.1951 0.147 -0.5405 178.8016 0.9855 -179.3684 -178.243 1.4032 -0.3576 179.9889 178.9122 -0.7412 -0.3291 179.753 177.6819 -2.2361 -0.5776 179.3422 179.7628 -0.3174 -179.5748 0.3588 0.0681 -179.9984 -179.6885 0.3719 0.3926 -179.547 60.686 -179.4429 -59.1695 -177.5972 -57.726 62.5474 -60.6152 59.256 179.5293 -60.1159 59.4207 179.6784 61.9151 -178.5483 -58.2906 178.0761 -62.3873 57.8704 0.4028 -179.8097 -179.9364 -0.149 0.1196 -178.8962 -179.8144 1.1697 -0.2095 -179.7894 179.7294 0.1496 -0.051 179.5329 178.9872 -1.429 -129.2045 -8.2241 112.2803 51.7552 172.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 1 -6.3274 0.7539 0.5798 6.3985 -189.5797 -165.0420 -185.5482 -0.6274 -0.8553 6.9808 -9.5231 15.0146 -5.4916 -0.6274 -0.8553 6.9808 -77.6014 -1.2915 5.2429 44.6899 38.1718 63.3588 8.4777 28.9825 -2.3633 7.8402 -12471.8259 -3560.1613 -2485.5154 -95.2001 -23.2732 -97.4155 103.3899 -175.8263 33.4617 -2528.6507 -2279.5945 -1044.5953 37.7103 -18.7282 -88.6162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.3124095999997 AuxInfo=1/0/N:24,25,19,20,12,13,23,28,21,9,10,27,16,22,7,18,26,15,17,11,8,14,29,2,3,4,6,5,1/E:(1,2)(3,4)(5,6)(10,11)(24,25,26)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:57SFFFONCCCCC3CCC3C3C3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s8;s9;s10;s1s11;s14;s11;s15;s16s17;s12;s13;s15;s17;s18;s19;s20;s22;s1s21;s23s26;s2s3s4s26;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s19;s19;s20;s20;s5;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2645811 0.0768707 0.0746890 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= 333 335 335 335 335 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 22599 LenP2D= 67629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 328 329 329 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1718.39755842178 -1718.52229164357 -0.124733221796 -1718.99678591055 -0.474494266972 -1719.01819758465 -0.021411674106 -1719.05730604080 -0.039108456145 -1719.05981369133 -0.002507650530 -1719.05994595313 -0.000132261798 -1719.05998099572 -0.000035042592 -1719.05998433476 -0.000003339046 -1719.06001021888 -0.000025884112 -1719.06002294750 -0.000012728628 -1719.06002145608 0.000001491424 -1719.06002320269 -0.000001746612 -1719.06002321575 -0.000000013061 -1719.06002321748 -0.000000001729 -1719.06002321756 -0.000000000076 -1719.06002321758 -0.000000000021 -1719.06002322 17 1.713738536191e+03 -1.022859110083e+04 3.698863035309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 402653184 MDV= 402396635 LenX= 402396635 LenY= 402270878 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. -2.48938535e+00 2.96614939e-01 2.28120006e-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 57 16 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.063768650 -0.005398530 0.022815184 0.021782870 0.036709190 0.005920538 0.018113676 -0.038461203 0.021104861 -0.007113151 -0.010776247 -0.046936343 0.022706262 0.006501547 0.023276701 -0.003201484 -0.000378312 0.007180566 0.004618547 -0.004746784 0.002746020 -0.009881109 0.000044085 -0.008268384 0.012244405 0.011059868 -0.004712463 0.003450530 -0.011128045 -0.012851265 0.000580634 0.017481740 0.008246299 -0.002693281 -0.001119533 -0.007733312 -0.008491773 -0.004447085 0.001671030 0.010181385 0.022544224 0.004547721 0.003706123 -0.004941131 -0.003616397 -0.024887595 -0.004707277 0.009901659 0.010477324 -0.021451008 -0.013005963 0.006170093 0.002192247 -0.000621304 0.005500682 0.003192485 0.000184175 0.002338902 0.001183163 -0.002419348 0.014946922 0.001000438 -0.005412877 0.007700197 -0.002891652 -0.004311565 0.018035046 0.008988135 -0.003369418 0.003066706 0.001281859 -0.005037646 -0.003815033 -0.004354348 -0.002382558 0.001696378 -0.012711864 -0.004534774 0.026658386 -0.019643976 -0.018630173 -0.007098369 0.024803163 0.013170020 -0.023667777 0.008068782 0.013092941 0.007199583 0.002333333 -0.003580442 -0.013789394 0.000033220 0.009038421 -0.006590267 -0.010741169 -0.012585235 -0.009566434 0.007517423 0.007848225 -0.002788369 -0.006442765 -0.004116960 0.003209528 -0.003726222 0.006730991 -0.012331172 0.006479242 0.000180620 0.003508437 0.000410001 0.007672109 -0.000739454 0.007566937 -0.003171300 0.005874686 -0.001570348 0.001533156 0.000974497 0.006286989 -0.004710616 -0.002036415 0.002461668 0.002544509 -0.005356094 -0.002358301 -0.006157430 -0.003866881 -0.005635962 0.004956106 -0.007053222 0.003961623 0.002617889 -0.000579711 -0.004942973 0.006688730 -0.013445273 0.004422043 0.011064284 0.005226930 -0.002181624 -0.002909421 -0.000822991 -0.005170599 -0.001772986 -0.002985822 0.003274501 0.002869280 0.004587395 0.001579612 0.006170357 0.006546913 -0.002462741 -0.003377460 0.000660737 0.007386705 -0.003788244 0.000249429 0.004503003 -0.005800078 0.005875517 -0.003661507 -0.002062795 -0.005044327 -0.005172893 -0.003724619 -0.001136317 -0.004098799 -0.001130151 0.004861643 0.002055672 -0.001040867 0.063768650 0.011480629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1719.09813495817 -1719.09818981827 -0.000054860101 -1719.09819247210 -0.000002653832 -1719.09861669720 -0.000424225098 -1719.09862655537 -0.000009858175 -1719.09862163385 0.000004921527 -1719.09862790287 -0.000006269025 -1719.09862803931 -0.000000136441 -1719.09862804028 -0.000000000962 -1719.09862804079 -0.000000000513 -1719.09862804077 0.000000000019 -1719.09862804080 -0.000000000028 -1719.09862804 12 1.711529667163e+03 -1.010891941313e+04 3.640511732940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 402653184 MDV= 402396635 LenX= 402396635 LenY= 402270878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126532 -24.302550 -24.295355 -24.293015 -18.773280 -13.994303 -10.146788 -9.969318 -9.951198 -9.944503 -9.943689 -9.937261 -9.934257 -9.934223 -9.933506 -9.933243 -9.931313 -9.927320 -9.923678 -9.923312 -9.923107 -9.919669 -9.915371 -9.894841 -9.889238 -9.887376 -9.883880 -9.879222 -9.872224 -7.727950 -5.749986 -5.745302 -5.739176 -1.180873 -1.107941 -1.099216 -0.941771 -0.843758 -0.831791 -0.803759 -0.765258 -0.731697 -0.719364 -0.716774 -0.707323 -0.678253 -0.671961 -0.664330 -0.655481 -0.640797 -0.617667 -0.589928 -0.577457 -0.570018 -0.558558 -0.554983 -0.531276 -0.521107 -0.520681 -0.513087 -0.507374 -0.504424 -0.499715 -0.482778 -0.457709 -0.450313 -0.443961 -0.433829 -0.429499 -0.423028 -0.415678 -0.410087 -0.406890 -0.393615 -0.388222 -0.384388 -0.383060 -0.381834 -0.377892 -0.376087 -0.373286 -0.366128 -0.362020 -0.360384 -0.355587 -0.353183 -0.351806 -0.344593 -0.338436 -0.336922 -0.336655 -0.334737 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0.384483 0.389771 0.394827 0.401956 0.406828 0.407582 0.409351 0.418749 0.421226 0.429714 0.432630 0.435458 0.444907 0.454192 0.457017 0.460256 0.471066 0.476521 0.482130 0.489111 0.490733 0.500784 0.502434 0.514323 0.520852 0.532046 0.540452 0.550803 0.558151 0.561660 0.572903 0.576821 0.579898 0.589382 0.601496 0.609220 0.625259 0.633741 0.646690 0.650417 0.652473 0.660069 0.665223 0.689879 0.713380 0.737587 0.741508 0.761879 0.766224 0.774962 0.785160 0.799132 0.808412 0.834138 0.844070 0.854495 0.862559 0.868326 0.879927 0.884736 0.890711 0.906659 0.911627 0.917128 0.930986 0.941582 0.950759 0.955638 0.960339 0.963364 0.970234 0.979115 0.987890 0.990153 1.011164 1.024753 1.029394 1.035621 1.043987 1.055304 1.070367 1.072119 1.080492 1.083339 1.088621 1.090847 1.095692 1.101438 1.121671 1.124868 1.131163 1.141020 1.146368 1.151154 1.177140 1.185762 1.195217 1.199631 1.206771 1.208380 1.220004 1.229571 1.243447 1.256963 1.272079 1.299035 1.313011 1.321362 1.335988 1.366207 1.394742 1.422842 1.437584 1.449596 1.462220 1.487586 1.588804 1.739541 1.778139 1.867267 2.200862 5.114763 5.161163 5.263991 7.521391 22.240020 22.391360 22.472939 22.484371 22.492597 22.522240 22.553185 22.575553 22.586900 22.614173 22.621366 22.639400 22.649566 22.654903 22.668325 22.679598 22.687960 22.693764 22.717253 22.730629 22.769598 22.775245 22.818049 31.558103 41.512016 52.905335 52.941953 53.069585 191.794519 121.095817 37.166653 37.166979 37.167136 29.118151 22.049103 15.964728 15.958416 15.951829 15.952941 15.954897 15.952465 15.952900 15.957224 15.952749 15.952535 15.952785 15.954172 15.954294 15.953807 15.958408 15.958354 15.952416 15.958994 15.957338 15.957643 15.957723 15.958586 15.957546 18.392360 17.454040 17.459963 17.470684 3.300557 3.869619 3.885525 2.500450 1.727624 1.578906 1.610396 1.648167 1.728606 1.380608 1.673766 1.409385 1.644016 1.980238 1.741989 1.413774 1.824200 1.842740 1.784376 1.554514 1.449456 1.794699 1.632572 1.448253 1.687105 1.218758 1.753334 2.704246 2.028509 1.515029 1.378565 1.575575 1.506662 1.438545 1.247248 1.143447 1.083550 1.390335 1.225168 1.449298 1.263802 1.116868 2.920291 1.850155 2.339598 1.455539 1.169254 1.389683 1.566311 1.187512 1.043170 2.648448 1.879287 3.071481 1.684072 1.250773 2.810272 2.496781 1.675508 1.653869 1.158852 1.489447 1.528390 1.563011 1.309493 1.562314 1.320162 1.289513 1.593368 1.207207 1.310934 1.216741 1.088879 1.290594 1.336383 2.148821 1.536340 1.331941 1.716328 1.613137 1.602015 1.492642 1.952829 1.766480 1.796811 2.223422 1.555778 3.109983 4.007156 1.393548 1.182423 1.741149 1.487008 1.559716 1.175637 1.596197 1.101984 1.263562 1.195358 1.237119 1.238257 1.528511 1.390364 1.358201 1.455530 1.481379 1.318661 1.418111 1.057707 1.290664 1.386505 1.355547 1.259885 1.312499 1.213763 1.400686 1.477317 0.968384 1.285334 1.593129 1.112934 1.187584 1.395889 1.326625 1.444402 1.289989 1.372158 1.688620 1.295974 1.203068 1.558852 1.451073 1.474899 1.382062 1.532529 1.383189 1.535744 1.401084 1.376928 1.632015 1.512658 1.426086 1.327466 1.549676 1.466167 2.016333 1.651610 1.781161 1.607804 1.469454 1.564373 1.483428 1.397449 1.675551 1.581510 1.735245 1.898578 1.702308 1.712348 1.696667 2.114898 1.618759 2.046517 1.927066 1.853389 1.568437 1.820118 1.878986 2.059294 1.966949 2.061863 1.905101 1.947034 2.212537 1.837770 2.115041 1.953039 2.250218 2.360864 2.076038 2.302264 2.067008 2.038588 2.292402 2.092430 2.380432 2.257502 2.172510 2.068359 2.166315 1.897447 1.966229 1.907798 2.037686 2.097456 2.063395 2.538852 1.972185 2.260769 2.363921 2.341809 2.415726 1.931954 2.370383 2.522667 3.322434 2.181877 2.214138 2.867554 2.292021 2.386361 2.472498 2.372696 2.630206 2.597546 2.699937 3.298780 2.533296 2.425748 2.555514 2.746512 2.523240 2.818245 2.547241 2.913719 3.028395 2.930975 2.716647 2.928778 2.986330 2.938499 2.851965 2.846644 2.996858 2.990746 3.012375 3.281776 2.879444 2.917334 2.856571 2.881136 2.910451 2.612912 2.902037 2.948117 2.963421 2.928581 2.796091 2.926836 2.616591 2.961944 3.030941 3.209011 2.816842 2.753104 2.828938 2.847891 2.944250 2.766762 2.763987 3.008146 2.871291 2.751717 2.778624 2.668895 2.842547 2.847610 2.738857 2.928668 3.037047 2.987985 2.953205 3.104265 2.899296 2.898012 3.006655 3.117392 2.961857 2.931932 3.118465 2.971321 2.915799 3.009143 3.914100 4.784055 6.298389 6.365582 6.454395 13.847776 13.860540 13.868212 29.841208 57.407130 57.398665 57.398514 57.406643 57.408532 57.414899 57.411331 57.399981 57.407417 57.407119 57.406414 57.395047 57.389301 57.403093 57.390374 57.378837 57.381763 57.395683 57.403943 57.403406 57.395435 57.394015 57.386841 80.071589 105.848353 135.442863 135.437124 135.431853 495.396013 1.711529667163D+03 PT38650S Sun May 7 09:07:12 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S 0.74100 1.22740 0.97725 1.00652 1.08925 0.82309 1.80149 1.79352 1.80384 0.20935 0.21084 0.20933 0.75281 0.64702 0.77821 0.53943 0.34375 0.70484 1.13097 0.86127 1.02834 0.89885 1.28980 1.23681 1.41130 0.41407 0.38122 0.49767 1.13098 0.86128 1.02788 0.90521 1.33339 1.23237 1.36962 0.44330 0.37849 0.46593 1.13097 0.86128 1.02781 0.90500 1.42188 1.39433 1.11975 0.49627 0.48811 0.30311 1.13230 0.85945 0.94323 0.91788 1.11771 1.33953 1.00327 0.34141 0.50637 0.26390 1.15938 0.83078 0.83154 0.78123 1.10583 0.97245 0.94909 0.26555 0.09650 0.07988 1.17429 0.81404 0.73269 0.64737 0.93624 0.90717 0.81479 0.18503 0.14725 0.08848 1.17433 0.81385 0.73883 0.63382 0.92309 0.93639 0.73551 0.20375 0.17282 0.02505 1.17428 0.81411 0.73216 0.63184 0.91096 0.82203 0.92365 0.14164 0.07388 0.17366 1.17429 0.81411 0.73366 0.62175 0.84643 0.89568 0.91523 0.11764 0.11706 0.13112 1.17429 0.81375 0.75820 0.32022 0.90383 0.90205 0.81549 -0.16618 -0.47626 0.03214 1.17427 0.81416 0.72711 0.61083 0.87231 0.89587 0.90705 0.06181 0.15633 0.18035 1.17426 0.81416 0.72805 0.59593 0.90026 0.89889 0.87806 0.13303 0.15512 0.09170 1.17422 0.81358 0.72740 0.87250 0.89216 0.89923 0.87332 0.20906 0.18877 0.33254 1.17426 0.81374 0.74939 0.41836 0.90294 0.90628 0.83200 -0.23643 -0.12208 0.11520 1.17427 0.81380 0.74768 0.59892 0.91244 0.92513 0.81635 0.22370 0.27870 0.22975 1.17426 0.81367 0.75212 0.45232 0.91004 0.90694 0.82493 -0.06777 -0.14335 0.10409 1.17425 0.81366 0.75865 0.37878 0.93158 0.91038 0.81737 -0.07824 -0.32263 0.05462 1.17424 0.81425 0.72630 0.59128 0.86819 0.90880 0.90346 0.04876 0.14733 0.15179 1.17425 0.81427 0.72485 0.58985 0.89357 0.90030 0.88335 0.14220 0.14241 0.09209 1.17432 0.81404 0.74896 0.49949 0.91747 0.88834 0.83499 0.11297 0.06788 0.22019 1.17430 0.81383 0.74763 0.58950 0.90573 0.92481 0.80638 0.12083 0.19371 0.22454 1.17433 0.81392 0.75101 0.56149 0.90916 0.92045 0.80493 0.12650 0.18586 0.23645 1.17421 0.81429 0.72519 0.68238 0.89271 0.91083 0.92099 0.14796 0.20886 0.22382 1.17422 0.81433 0.72675 0.67038 0.92439 0.91687 0.88177 0.23014 0.21658 0.14578 1.17421 0.81397 0.75222 0.38707 0.87383 0.93543 0.85256 -0.04518 -0.16357 0.13710 1.17430 0.81409 0.75716 0.63987 0.88007 0.94337 0.83630 0.07459 0.20605 0.24432 1.17432 0.81398 0.74777 0.58122 0.93074 0.91293 0.79768 0.14666 0.14221 0.18759 1.17469 0.81369 0.81743 0.29506 0.89316 0.71181 0.75219 0.11240 0.10844 0.09311 0.52001 0.23399 0.52160 0.28478 0.52940 0.24925 0.52266 0.27666 0.52079 0.26602 0.52328 0.27459 0.52161 0.28422 0.52193 0.28566 0.51796 0.28173 0.51532 0.26664 0.52069 0.28659 0.51820 0.22585 0.51952 0.29291 0.51744 0.23371 0.51953 0.28604 0.51947 0.28166 0.49928 0.16085 0.51698 0.23316 0.51835 0.22431 0.51924 0.22329 0.51811 0.26661 0.51550 0.26387 0.51638 0.28029 0.51558 0.27285 0.51530 0.26951 0.51617 0.26607 0.50971 0.21181 0.51613 0.21478 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 57 S F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.341082 -0.150294 -0.148438 -0.148517 -0.425040 -0.072225 -0.447345 -0.357433 -0.398216 -0.366967 0.922483 -0.400089 -0.369476 -0.982787 0.446347 -0.720747 0.272758 0.561589 -0.334397 -0.357146 -0.278658 -0.501266 -0.484102 -0.701245 -0.701202 0.282348 -0.570112 -0.435088 0.228018 0.246005 0.193624 0.221346 0.200679 0.213183 0.202127 0.194171 0.192414 0.200314 0.218037 0.192722 0.255956 0.187570 0.248851 0.194425 0.198870 0.339877 0.249857 0.257340 0.257471 0.215281 0.220626 0.203331 0.211569 0.215184 0.217760 0.278488 0.269089 0.00000 -13.99430 -10.14679 -9.96932 -9.95120 -9.94450 -9.94369 -9.93726 -9.93426 -9.93422 -9.93351 -9.93324 -9.93131 -9.92732 -9.92368 -9.92331 -9.92311 -9.91967 -9.91537 -9.89484 -9.88924 -9.88738 -9.88388 -9.87922 -9.87222 -7.72795 -5.74999 -5.74530 -5.73918 -1.18087 -1.10794 -1.09922 -0.94177 -0.84376 -0.83179 -0.80376 -0.76526 -0.73170 -0.71936 -0.71677 -0.70732 -0.67825 -0.67196 -0.66433 -0.65548 -0.64080 -0.61767 -0.58993 -0.57746 -0.57002 -0.55856 -0.55498 -0.53128 -0.52111 -0.52068 -0.51309 -0.50737 -0.50442 -0.49972 -0.48278 -0.45771 -0.45031 -0.44396 -0.43383 -0.42950 -0.42303 -0.41568 -0.41009 -0.40689 -0.39361 -0.38822 -0.38439 -0.38306 -0.38183 -0.37789 -0.37609 -0.37329 -0.36613 -0.36202 -0.36038 -0.35559 -0.35318 -0.35181 -0.34459 -0.33844 -0.33692 -0.33665 -0.33474 -0.33260 -0.32110 -0.31534 -0.31391 -0.31155 -0.30511 -0.29817 -0.29256 -0.29026 -0.28730 -0.28261 -0.28052 -0.27523 -0.27180 -0.26898 -0.24979 -0.23291 -0.21838 -0.20261 -0.16754 -0.09305 -0.06372 -0.05278 -0.01464 -0.00464 0.01971 0.03123 0.03240 0.03658 0.04790 0.06995 0.07766 0.08492 0.08858 0.08980 0.09223 0.09486 0.09520 0.10076 0.10440 0.11267 0.11974 0.12049 0.12821 0.12965 0.13102 0.13954 0.14197 0.14406 0.15032 0.15261 0.15451 0.15755 0.16067 0.16694 0.16896 0.17067 0.17448 0.17602 0.17748 0.17958 0.18413 0.19014 0.19531 0.20080 0.20435 0.21122 0.21451 0.21885 0.22347 0.22818 0.23005 0.23542 0.24008 0.24153 0.24590 0.24702 0.25544 0.26096 0.26672 0.27051 0.27524 0.27582 0.27933 0.27984 0.28391 0.29186 0.29320 0.29513 0.30241 0.30565 0.30858 0.31356 0.32289 0.32700 0.33092 0.33562 0.33842 0.34270 0.34469 0.35241 0.35631 0.35877 0.36054 0.36923 0.37192 0.37591 0.38173 0.38448 0.38977 0.39483 0.40196 0.40683 0.40758 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S 0.74106 1.22731 0.97845 1.00612 1.09093 0.86762 1.79871 1.79595 1.80061 0.21011 0.21091 0.21023 0.71167 0.67110 0.73022 0.55069 0.50807 0.65018 1.13103 0.86124 1.03024 0.91458 1.24737 1.40320 1.25654 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0.90277 0.83471 0.05944 0.23180 0.23929 1.17436 0.81400 0.75043 0.56324 0.93517 0.86108 0.82177 0.15037 0.14209 0.13633 1.17490 0.81365 0.81136 0.39059 0.87923 0.68208 0.71793 0.11087 0.09729 0.09457 0.51534 0.24541 0.51180 0.30507 0.51782 0.26807 0.51418 0.28914 0.51709 0.28546 0.51807 0.28760 0.51222 0.30573 0.51430 0.28901 0.51263 0.29803 0.51056 0.27407 0.51504 0.30039 0.51142 0.21572 0.51428 0.30561 0.51265 0.24838 0.51382 0.29631 0.51399 0.29354 0.48866 0.17440 0.51228 0.24129 0.51350 0.22488 0.51524 0.23182 0.51102 0.26820 0.51106 0.27605 0.51105 0.28677 0.51081 0.27900 0.51081 0.27681 0.51131 0.27240 0.50731 0.22757 0.51259 0.22736 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 57 S F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.240057 -0.167003 -0.167953 -0.167519 -0.453972 -0.103695 -0.429088 -0.272342 -0.369546 -0.352795 0.783340 -0.363722 -0.357163 -0.856278 0.475032 -0.701469 0.269250 0.482623 -0.337364 -0.341200 -0.248595 -0.540523 -0.459655 -0.694152 -0.693728 0.320043 -0.536353 -0.348850 0.227540 0.239254 0.183134 0.214109 0.196679 0.197446 0.194328 0.182048 0.196692 0.189344 0.215371 0.184565 0.272855 0.180110 0.238970 0.189872 0.192472 0.336940 0.246438 0.261621 0.252943 0.220779 0.212887 0.202184 0.210191 0.212377 0.216298 0.265118 0.260052 0.00000 -2.60239822e+00 2.42414700e-01 1.38378740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6146 0.6162 0.3517 6.6526 -195.1957 -170.1360 -180.5039 -3.4683 -1.4486 11.3402 -13.2505 11.8092 1.4413 -3.4683 -1.4486 11.3402 -176.2127 -36.7675 1.0851 31.0826 -1.1759 52.3616 3.2064 8.1530 -6.0334 15.5920 -14822.2189 -2775.2314 -2701.9726 -462.5265 -489.8602 -388.9497 -58.2557 -621.0838 -107.9066 -2706.6305 -2617.7589 -876.3332 29.7892 -132.2634 -164.9541 0 -1719.098628 4.369E-9 1.003E-5 -9.8514199,8.7798388,1.0715811,-2.5786021,-1.077034,8.4311413 C01 [X(C23H28F3N1O1S1)] -2.6023982 0.2424147 0.1383787 @ -0.000010839 -0.000000767 0.000009264 0.000001531 -0.000012583 -0.000033281 0.000006513 0.000002932 -0.000000810 0.000010571 0.000029421 -0.000031302 0.000012090 0.000007326 0.000001111 -0.000003927 0.000015335 0.000011920 -0.000004554 -0.000001565 -0.000007361 0.000008325 -0.000003349 0.000008415 0.000006605 0.000002754 0.000001179 0.000000070 0.000002836 0.000001217 -0.000010789 0.000015258 0.000005838 0.000003729 -0.000002717 0.000002294 0.000001179 0.000010746 0.000003821 -0.000004399 -0.000001347 -0.000001623 0.000000774 -0.000007897 0.000001046 -0.000006026 -0.000007996 -0.000003531 0.000004190 -0.000008867 -0.000010188 0.000006188 0.000004082 0.000006445 0.000003126 -0.000006155 0.000000412 -0.000004820 0.000001319 0.000006335 0.000000887 0.000000969 -0.000000941 0.000001982 -0.000011523 -0.000008780 -0.000003982 -0.000001465 -0.000011738 0.000000700 -0.000002135 -0.000004574 -0.000006147 0.000000513 0.000006587 0.000007274 0.000050717 0.000013269 -0.000004967 -0.000000259 -0.000001740 -0.000007057 -0.000000271 0.000002438 -0.000009424 -0.000069653 0.000032958 0.000004659 0.000005073 -0.000007189 -0.000001279 0.000003202 0.000002861 -0.000000684 -0.000001513 -0.000006709 0.000003734 0.000002770 0.000002400 -0.000005761 -0.000005566 -0.000001339 0.000007579 0.000003593 0.000011900 0.000002187 0.000004628 0.000003266 0.000004244 0.000002171 -0.000000879 -0.000001738 0.000001250 -0.000004598 0.000001548 -0.000000858 0.000003872 -0.000000234 0.000002113 0.000000779 0.000005317 0.000006593 -0.000003327 -0.000003317 0.000000430 -0.000004065 -0.000001752 -0.000002094 0.000002953 -0.000003001 0.000006095 0.000008140 -0.000003420 0.000002975 0.000010376 0.000003332 0.000009658 0.000000062 -0.000001614 -0.000006448 0.000001224 -0.000001295 -0.000011857 -0.000010708 0.000003944 -0.000001455 -0.000001550 0.000000802 -0.000004947 -0.000002986 -0.000001414 -0.000005096 -0.000004671 0.000001736 -0.000001416 -0.000006437 -0.000004727 0.000002385 0.000005516 -0.000003424 -0.000000199 0.000006804 -0.000006790 0.000000823 0.000008313 -0.000004083 -0.000004197 0.000004072 0.000006646 -0.000013773 -0.000016756 395.3124095999997 AuxInfo=1/0/N:24,25,19,20,12,13,23,28,21,9,10,27,16,22,7,18,26,15,17,11,8,14,29,2,3,4,6,5,1/E:(1,2)(3,4)(5,6)(10,11)(24,25,26)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:57SFFFONCCCCC3CCC3C3C3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s8;s9;s10;s1s11;s14;s11;s15;s16s17;s12;s13;s15;s17;s18;s19;s20;s22;s1s21;s23s26;s2s3s4s26;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s19;s19;s20;s20;s5;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000040330 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H28F3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.3124095999997 0 1 AuxInfo=1/0/N:24,25,19,20,12,13,23,28,21,9,10,27,16,22,7,18,26,15,17,11,8,14,29,2,3,4,6,5,1/E:(1,2)(3,4)(5,6)(10,11)(24,25,26)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:57SFFFONCCCCC3CCC3C3C3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s8;s9;s10;s1s11;s14;s11;s15;s16s17;s12;s13;s15;s17;s18;s19;s20;s22;s1s21;s23s26;s2s3s4s26;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s19;s19;s20;s20;s5;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29735.inp" -scrdir="/scratch/" chk=000040330-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 000040330 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 32 19 19 19 16 14 12 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 31.9720718 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000065 0.080985 0.022762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.362746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3037.7793700362 354 820 354 112 112 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 57 57 57 1.00e+00 60 F C23H28F3NOS 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 0 395.3124095999997 AuxInfo=1/0/N:24,25,19,20,12,13,23,28,21,9,10,27,16,22,7,18,26,15,17,11,8,14,29,2,3,4,6,5,1/E:(1,2)(3,4)(5,6)(10,11)(24,25,26)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:57SFFFONCCCCC3CCC3C3C3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s8;s9;s10;s1s11;s14;s11;s15;s16s17;s12;s13;s15;s17;s18;s19;s20;s22;s1s21;s23s26;s2s3s4s26;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s16;s19;s19;s20;s20;s5;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2645811 0.0768707 0.0746890 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= 27495 NPrTT= 138242 LenC2= 22599 LenP2D= 67629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.22D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 329 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1718.47189232910 -1718.55127676545 -0.079384436355 -1719.02993670924 -0.478659943788 -1719.05188841378 -0.021951704537 -1719.09413009346 -0.042241679680 -1719.09816597690 -0.004035883442 -1719.09839154867 -0.000225571775 -1719.09843717033 -0.000045621657 -1719.09844276160 -0.000005591268 -1719.09864306230 -0.000200300699 -1719.09865487822 -0.000011815921 -1719.09865252482 0.000002353398 -1719.09865526857 -0.000002743751 -1719.09865528491 -0.000000016338 -1719.09865528641 -0.000000001502 -1719.09865528652 -0.000000000107 -1719.09865528651 0.000000000006 -1719.09865529 17 1.711529553814e+03 -1.010891948994e+04 3.640511910808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 8.47D+02 1.31D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 2.48D+02 2.75D+00. 171 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 1.39D+00 1.03D-01. 171 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 8.48D-04 2.53D-03. 105 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 1.37D-07 2.14D-05. 14 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 1.48D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 4.15D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 806 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.053 -19.752 284.789 35.843 -0.329 193.382 693.072 -59.258 601.209 106.340 -4.730 324.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15067.900S Sun May 7 10:10:16 2017 -88.12653 -24.30254 -24.29535 -24.29301 -18.77327 -13.99433 -10.14678 -9.96932 -9.95121 -9.94449 -9.94369 -9.93726 -9.93426 -9.93423 -9.93350 -9.93325 -9.93131 -9.92731 -9.92368 -9.92330 -9.92311 -9.91968 -9.91537 -9.89484 -9.88923 -9.88738 -9.88388 -9.87922 -9.87223 -7.72795 -5.74999 -5.74530 -5.73918 -1.18087 -1.10794 -1.09921 -0.94177 -0.84377 -0.83179 -0.80376 -0.76525 -0.73169 -0.71936 -0.71677 -0.70733 -0.67825 -0.67196 -0.66433 -0.65549 -0.64080 -0.61767 -0.58993 -0.57745 -0.57002 -0.55856 -0.55498 -0.53128 -0.52110 -0.52068 -0.51308 -0.50737 -0.50442 -0.49972 -0.48278 -0.45770 -0.45031 -0.44396 -0.43383 -0.42950 -0.42303 -0.41567 -0.41009 -0.40689 -0.39362 -0.38822 -0.38438 -0.38306 -0.38183 -0.37789 -0.37609 -0.37329 -0.36613 -0.36202 -0.36039 -0.35558 -0.35318 -0.35180 -0.34459 -0.33844 -0.33692 -0.33665 -0.33474 -0.33259 -0.32111 -0.31534 -0.31391 -0.31155 -0.30511 -0.29818 -0.29255 -0.29026 -0.28730 -0.28262 -0.28053 -0.27523 -0.27180 -0.26897 -0.24978 -0.23291 -0.21838 -0.20261 -0.16756 -0.09305 -0.06372 -0.05278 -0.01464 -0.00463 0.01971 0.03122 0.03240 0.03659 0.04791 0.06995 0.07766 0.08491 0.08857 0.08980 0.09223 0.09486 0.09520 0.10076 0.10439 0.11268 0.11974 0.12049 0.12821 0.12966 0.13102 0.13955 0.14198 0.14405 0.15031 0.15260 0.15451 0.15754 0.16067 0.16695 0.16896 0.17067 0.17448 0.17601 0.17749 0.17957 0.18412 0.19013 0.19530 0.20079 0.20435 0.21121 0.21450 0.21885 0.22347 0.22817 0.23004 0.23542 0.24007 0.24154 0.24587 0.24701 0.25545 0.26092 0.26669 0.27051 0.27524 0.27580 0.27935 0.27984 0.28387 0.29185 0.29318 0.29513 0.30241 0.30566 0.30857 0.31355 0.32286 0.32696 0.33092 0.33562 0.33841 0.34269 0.34466 0.35241 0.35631 0.35875 0.36053 0.36922 0.37192 0.37590 0.38172 0.38449 0.38978 0.39484 0.40194 0.40683 0.40760 0.40934 0.41876 0.42122 0.42971 0.43262 0.43546 0.44490 0.45419 0.45703 0.46025 0.47106 0.47652 0.48212 0.48912 0.49074 0.50078 0.50243 0.51430 0.52086 0.53205 0.54045 0.55081 0.55815 0.56167 0.57288 0.57682 0.57991 0.58939 0.60149 0.60920 0.62524 0.63375 0.64670 0.65044 0.65248 0.66008 0.66524 0.68989 0.71341 0.73761 0.74153 0.76187 0.76624 0.77497 0.78521 0.79916 0.80843 0.83415 0.84410 0.85450 0.86256 0.86833 0.87995 0.88476 0.89072 0.90666 0.91161 0.91713 0.93098 0.94157 0.95075 0.95564 0.96033 0.96337 0.97026 0.97913 0.98789 0.99014 1.01116 1.02475 1.02940 1.03563 1.04402 1.05531 1.07036 1.07213 1.08049 1.08335 1.08862 1.09085 1.09568 1.10143 1.12167 1.12486 1.13115 1.14101 1.14636 1.15115 1.17712 1.18576 1.19521 1.19963 1.20678 1.20838 1.22001 1.22957 1.24343 1.25694 1.27204 1.29904 1.31301 1.32134 1.33599 1.36620 1.39475 1.42284 1.43759 1.44959 1.46221 1.48757 1.58879 1.73955 1.77814 1.86729 2.20087 5.11477 5.16115 5.26400 7.52139 22.24002 22.39137 22.47294 22.48437 22.49260 22.52224 22.55319 22.57556 22.58690 22.61417 22.62136 22.63940 22.64956 22.65490 22.66832 22.67960 22.68796 22.69376 22.71725 22.73063 22.76960 22.77525 22.81804 31.55808 41.51203 52.90534 52.94196 53.06959 191.79452 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 57 S F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.240476 -0.167005 -0.167946 -0.167515 -0.453960 -0.103688 -0.429003 -0.272416 -0.369659 -0.352785 0.783875 -0.363829 -0.357082 -0.857060 0.474820 -0.701465 0.269262 0.482617 -0.337353 -0.341134 -0.248534 -0.540498 -0.459683 -0.694209 -0.693799 0.320058 -0.536407 -0.348798 0.227517 0.239271 0.183111 0.214121 0.196706 0.197462 0.194320 0.182037 0.196736 0.189384 0.215383 0.184532 0.272889 0.180114 0.239017 0.189845 0.192445 0.336930 0.246438 0.261608 0.252917 0.220797 0.212900 0.202193 0.210194 0.212380 0.216313 0.265130 0.260030 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 29 S F F F O N C C C C C C C C C C C C C C C C C C C C C C C 0.240476 -0.167005 -0.167946 -0.167515 -0.117030 -0.103688 -0.006621 -0.058296 0.024509 0.023572 0.783875 0.022290 0.042833 -0.857060 0.474820 -0.428576 0.269262 0.482617 0.081777 0.041156 -0.002095 -0.278890 -0.206766 -0.058318 -0.054912 0.320058 -0.271277 -0.088768 0.227517 0.00000 -2.56099670e+00 -5.42716563e-01 1.07926727e-02 3.82052770e+02 -1.97523219e+01 2.84789203e+02 3.58429734e+01 -3.28806390e-01 1.93381682e+02 -14.6878 -5.1777 -0.0012 -0.0007 0.0019 3.2408 6.0324 10.8282 23.5319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0919 10.2170 23.5151 26.2363 27.9722 49.0488 49.6530 57.9261 66.4624 85.0157 98.6474 102.3536 112.4139 126.7304 136.9869 139.8066 148.3660 159.7102 213.2083 223.1863 225.6663 228.1833 236.9398 242.2424 260.1469 271.3881 294.1949 299.4697 307.5076 309.8898 331.4681 359.0499 373.6295 378.5882 385.8506 415.3656 442.3015 462.7395 477.1569 481.9900 495.3968 503.4642 517.2481 531.1023 546.7480 602.2199 606.2080 613.4099 647.5261 653.4040 665.1055 696.0315 708.7735 730.9395 734.9609 745.2350 770.9377 781.1070 800.7696 816.8183 821.0908 827.1950 844.5414 881.8640 895.0075 899.8096 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