Gaussian 09 GINC-KIMIK2022 CBGUSER 000068186 EM64L-G09RevD.01 1-Jun-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 357.2527031999997 0 1 AuxInfo=1/0/N:22,20,21,16,17,18,26,27,24,25,8,9,14,10,11,19,13,28,15,23,12,7,1,6,5,4,2,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,27.1/rA:54FO1ONNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s2s6s7;s4s6;s5;s4;s14;s15;s15;s3s16;s17;s18;s20s21;s3;s23;s23;s24;s25;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s6;s14;s14;s16;s16;s17;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22664.inp" -scrdir="/scratch/" chk=000068186.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068186 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 12 19 23 7 13 15 10 11 14 12 13 39 8 9 12 10 29 30 11 31 32 33 34 35 36 37 38 16 40 41 17 18 19 42 43 20 44 21 45 46 47 22 48 22 49 50 24 25 26 51 27 52 28 53 28 54 1.3394 1.2227 1.4208 1.3708 1.4866 1.4584 1.388 1.4678 1.4678 1.4636 1.3806 1.4264 1.0151 1.5394 1.5394 1.5385 1.5319 1.0934 1.0986 1.5317 1.0987 1.0937 1.0972 1.0975 1.093 1.0973 1.0946 1.0947 1.5253 1.097 1.0979 1.4227 1.4226 1.5227 1.0987 1.0934 1.3948 1.0875 1.3949 1.0847 1.0966 1.0964 1.3947 1.0861 1.395 1.0863 1.0861 1.3899 1.3901 1.3948 1.0856 1.3949 1.0862 1.3949 1.0861 1.3949 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 19 7 7 13 10 10 11 12 12 13 4 4 4 8 8 9 7 7 7 10 10 29 7 7 7 11 11 31 5 5 5 8 8 33 5 5 5 9 9 35 2 2 6 4 4 4 6 6 37 5 5 5 16 16 40 4 4 17 14 14 14 19 19 42 15 15 20 15 15 21 3 3 3 16 16 46 17 17 22 18 18 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 3 4 4 4 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 13 15 15 11 14 14 13 39 39 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 6 7 7 6 37 38 37 38 38 16 40 41 40 41 41 17 18 18 19 42 43 42 43 43 20 44 44 21 45 45 16 46 47 46 47 47 22 48 48 22 49 49 21 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 116.8274 111.4204 128.5326 120.0468 110.4616 110.271 110.2608 113.6127 122.9684 123.4189 111.937 111.9058 102.206 114.4525 107.7114 107.7075 113.2501 111.7729 110.2394 107.7 108.5892 104.8957 113.2591 110.1747 111.6697 108.6396 107.7787 104.9334 111.3946 111.0557 109.8039 110.2137 107.6155 106.5826 111.3847 112.6942 111.0741 104.3455 110.2864 106.7684 125.7334 126.2332 108.0334 104.7272 112.4526 112.4471 107.9302 107.9362 110.956 110.3165 109.9807 111.1759 109.4952 109.0704 106.7234 121.8934 121.872 116.2346 111.5276 106.665 113.7122 107.9775 111.4119 105.0596 121.8832 121.066 117.0508 121.8767 121.9324 116.1909 108.8661 112.9474 108.359 109.3955 108.8971 108.2994 120.0042 120.0375 119.9583 120.0041 120.0321 119.9638 119.9972 120.0111 119.9916 119.6518 119.6456 120.7026 119.6447 122.6916 117.6342 119.6484 120.5575 119.794 120.0131 120.0489 119.9368 120.0012 120.017 119.9818 120.0068 120.0032 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D153 D154 D155 D156 D157 23 23 23 19 19 13 13 13 15 15 15 7 7 7 15 15 15 7 7 13 13 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 39 39 12 12 12 39 39 39 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 40 40 40 41 41 41 4 4 18 18 4 4 17 17 14 14 14 42 42 42 43 43 43 15 15 44 44 15 15 45 45 17 17 48 48 18 18 49 49 3 3 25 25 3 3 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 54 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 19 19 19 23 23 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 16 46 47 24 25 8 9 12 8 9 12 6 37 38 6 37 38 17 18 17 18 8 33 34 8 33 34 9 35 36 9 35 36 16 40 41 16 40 41 2 7 2 7 4 37 38 4 37 38 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 6 2 6 2 6 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 19 42 43 19 42 43 19 42 43 20 44 20 44 21 45 21 45 3 46 47 3 46 47 3 46 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 26 149.1666 27.4458 -92.5382 30.0037 -149.9859 115.1837 -114.8059 0.18 -65.0033 65.0072 179.993 -0.1774 116.762 -117.1211 179.9916 -63.0691 63.0479 -179.8006 0.2128 -0.0016 -179.9883 62.9146 -60.3479 -177.9721 -174.9566 61.781 -55.8433 -62.9194 -179.8027 60.4432 174.9458 58.0624 -61.6916 178.5631 57.681 -60.3017 -59.1897 179.9282 61.9455 179.9863 0.0122 -0.0047 -179.9788 0.0995 -119.9073 120.1028 -179.9095 60.0837 -59.9062 167.0656 45.1998 -71.0505 38.3854 -83.4804 160.2693 -81.3486 156.7856 40.5353 -167.0944 70.9976 -45.1963 -38.3986 -160.3065 83.4995 81.3377 -40.5703 -156.7643 179.9109 -0.1151 61.8552 -118.1708 -62.0703 117.9037 -50.2407 73.5007 -170.6503 73.8765 -162.382 -46.533 -173.0432 -49.3017 66.5473 50.2569 172.1152 -73.5533 173.0192 -65.1225 49.209 -73.7921 48.0662 162.3976 -59.0995 -176.7721 67.906 62.0722 -55.6004 -170.9223 178.5188 60.8463 -54.4756 -179.9699 0.0214 0.0175 -179.9913 179.9698 -0.1061 -0.0176 179.9065 -60.6379 63.2188 -178.5937 56.2407 -179.9026 -61.7151 171.1166 -65.0267 53.1607 -0.009 179.986 179.9994 -0.0056 0.0093 179.9937 -179.919 0.0655 -0.0003 -179.9953 -179.9953 0.0097 0.0001 179.9951 -179.9843 0.0107 -179.968 2.0561 0.0215 -177.9544 179.9726 0.0604 -0.0169 -179.9291 -0.0216 -179.6185 178.0556 -1.5413 0.0124 -179.9727 179.9253 -0.0598 -179.9834 0.0173 -0.386 179.6147 179.988 -0.0127 -0.0268 179.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 20677 LenP2D= 63004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.53D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00373 0.00446 0.00519 0.00570 0.00729 0.00810 0.01050 0.01112 0.01247 0.01572 0.01715 0.01809 0.01852 0.01944 0.01973 0.01998 0.02084 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.02159 0.02163 0.02175 0.02186 0.02196 0.02207 0.02231 0.02280 0.02437 0.03519 0.03843 0.03955 0.04199 0.04341 0.04547 0.04808 0.04890 0.04981 0.05186 0.05351 0.05594 0.05678 0.05796 0.05931 0.05968 0.06661 0.07307 0.07426 0.08190 0.08262 0.08379 0.08522 0.08865 0.09020 0.09123 0.09316 0.09427 0.10167 0.10921 0.11226 0.12123 0.12289 0.12801 0.13677 0.14219 0.15650 0.15752 0.15916 0.15995 0.15997 0.15999 0.16001 0.16006 0.16017 0.16086 0.16219 0.16634 0.18331 0.19679 0.21491 0.21622 0.22007 0.22024 0.22377 0.23013 0.23121 0.23297 0.23581 0.23736 0.24615 0.24734 0.25005 0.25209 0.27101 0.27889 0.28130 0.28244 0.29009 0.29487 0.30218 0.31197 0.31449 0.33451 0.33679 0.33829 0.33850 0.33922 0.33949 0.33989 0.34027 0.34030 0.34133 0.34179 0.34252 0.34280 0.34374 0.34489 0.34682 0.34828 0.34932 0.35187 0.35237 0.35259 0.35263 0.35274 0.35279 0.35365 0.35372 0.35574 0.36217 0.37744 0.39241 0.39574 0.40073 0.40631 0.42434 0.42823 0.43433 0.45133 0.45233 0.45880 0.46384 0.46487 0.46550 0.46692 0.47121 0.47339 0.48664 0.50589 0.51999 0.54634 0.91601 RFO step: Lambda=-5.18428636D-08. 1 2 0.00115112 0.00000034 0.00000058 0.00000056 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.67105 2.38443 2.79586 2.64717 2.82498 2.78804 2.65511 2.81178 2.81005 2.80907 2.61147 2.75967 1.92668 2.95689 2.95552 2.93500 2.91350 2.08295 2.09109 2.91421 2.09130 2.08336 2.10750 2.08969 2.08901 2.10848 2.10331 2.10271 2.91965 2.08826 2.11245 2.70565 2.70480 2.88918 2.09105 2.09275 2.66367 2.06789 2.66173 2.06322 2.09483 2.09596 2.66871 2.07175 2.67188 2.07179 2.06838 2.68158 2.68255 2.67290 2.06569 2.66024 2.06706 2.64993 2.06729 2.66045 2.06693 2.05658 1.96804 2.23158 2.08346 1.91498 1.96355 1.96636 2.00475 2.12782 2.15059 1.96194 1.95913 1.78146 1.95086 1.90079 1.90056 1.97265 1.90294 1.90230 1.89642 1.91611 1.87063 1.96932 1.90243 1.90239 1.91620 1.89954 1.87138 1.92664 1.94518 1.89112 1.91874 1.89592 1.88489 1.93020 1.90380 1.93691 1.89306 1.91872 1.87986 2.18959 2.21357 1.88003 1.79046 1.95005 1.94949 1.94459 1.94650 1.88322 1.96118 1.88476 1.94972 1.88456 1.91010 1.86994 2.08565 2.14984 2.04770 1.95945 1.90688 1.92965 1.90772 1.89050 1.86724 2.11448 2.10497 2.06374 2.10727 2.11168 2.06422 1.86405 1.91315 1.90509 1.91311 1.94609 1.92137 2.11244 2.07554 2.09520 2.12003 2.07046 2.09269 2.06445 2.10943 2.10931 2.17275 2.01441 2.09603 2.09014 2.11431 2.07873 2.09956 2.07139 2.11224 2.07501 2.11413 2.09404 2.06867 2.11805 2.09646 2.07539 2.07084 2.13696 3.08980 1.01851 -1.08717 0.01064 -3.13471 2.03660 -2.02943 0.00283 -1.12036 1.09679 3.12905 -0.00663 2.07825 -2.09350 -3.13430 -1.04942 1.06201 -3.12120 0.02132 0.00413 -3.13653 1.11844 -1.01906 -3.09062 -2.96094 1.18474 -0.88681 -1.12060 3.08204 1.01366 2.96037 0.87983 -1.18855 2.73281 0.65621 -1.39573 -1.37454 2.83204 0.78010 3.13375 -0.00716 -0.00088 3.14140 0.00856 -2.08012 2.09751 -3.14010 1.05440 -1.05115 2.98437 0.87341 -1.16321 0.76281 -1.34815 2.89842 -1.33785 2.83437 0.79775 -2.98421 1.16542 -0.87186 -0.76113 -2.89469 1.35122 1.33967 -0.79389 -2.83117 -3.13845 0.00245 1.06719 -2.07510 -1.06421 2.07668 -0.94309 1.20984 -3.01429 1.17156 -2.95869 -0.89964 -3.07097 -0.91803 1.14102 0.94360 3.03063 -1.20127 3.06941 -1.12675 0.92454 -1.17036 0.91666 2.96795 -1.09484 3.06900 1.01850 0.98188 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0.00010 0.00001 -0.00005 0.00004 0.00016 -0.00003 0.00007 0.00006 -0.00018 -0.00011 -0.00010 0.00015 0.00000 0.00004 -0.00005 -0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00008 -0.00002 -0.00003 0.00000 -0.00011 0.00006 -0.00005 0.00004 0.00004 0.00003 0.00012 -0.00009 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00005 0.00002 0.00008 0.00001 0.00002 -0.00001 -0.00011 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00002 -0.00005 0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00006 -0.00007 0.00008 0.00009 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00082 -0.00082 -0.00082 0.00059 0.00052 -0.00005 0.00015 0.00004 -0.00032 -0.00013 -0.00023 -0.00008 -0.00010 -0.00012 0.00017 0.00015 0.00013 0.00019 0.00028 -0.00010 -0.00001 0.00021 0.00026 0.00022 0.00033 0.00038 0.00034 -0.00022 -0.00024 -0.00028 -0.00035 -0.00037 -0.00041 0.00032 0.00027 0.00024 0.00034 0.00029 0.00026 0.00020 -0.00008 0.00022 -0.00005 0.00010 0.00012 0.00006 0.00007 0.00009 0.00004 0.00017 0.00009 0.00004 0.00003 -0.00005 -0.00011 0.00024 0.00016 0.00011 -0.00036 -0.00033 -0.00035 -0.00011 -0.00008 -0.00010 -0.00037 -0.00033 -0.00036 -0.00026 0.00002 -0.00041 -0.00013 -0.00031 -0.00003 -0.00007 -0.00012 -0.00015 0.00008 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00017 0.00020 0.00028 0.00011 0.00014 0.00022 0.00016 0.00019 0.00027 0.00042 0.00051 0.00057 0.00048 0.00056 0.00063 0.00043 0.00052 0.00058 0.00008 -0.00001 -0.00001 -0.00010 -0.00005 -0.00005 0.00004 0.00005 0.00002 -0.00008 0.00012 -0.00007 -0.00017 0.00003 -0.00009 -0.00019 0.00001 -0.00002 -0.00004 0.00007 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00003 0.00009 0.00005 0.00016 0.00001 0.00007 -0.00006 0.00000 -0.00001 -0.00001 -0.00012 -0.00012 0.00002 0.00006 -0.00003 0.00001 -0.00008 -0.00003 -0.00008 -0.00003 0.00007 0.00002 0.00003 -0.00002 2.67108 2.38441 2.79602 2.64712 2.82497 2.78807 2.65510 2.81178 2.81007 2.80904 2.61151 2.75969 1.92667 2.95679 2.95547 2.93488 2.91353 2.08296 2.09110 2.91421 2.09129 2.08337 2.10751 2.08969 2.08900 2.10850 2.10330 2.10270 2.91968 2.08826 2.11245 2.70566 2.70481 2.88915 2.09106 2.09275 2.66367 2.06788 2.66174 2.06325 2.09479 2.09594 2.66872 2.07175 2.67187 2.07178 2.06838 2.68152 2.68256 2.67292 2.06570 2.66024 2.06706 2.64993 2.06729 2.66047 2.06693 2.05654 1.96800 2.23158 2.08350 1.91487 1.96365 1.96646 2.00477 2.12776 2.15063 1.96210 1.95910 1.78153 1.95092 1.90061 1.90044 1.97255 1.90309 1.90231 1.89646 1.91606 1.87061 1.96926 1.90240 1.90241 1.91622 1.89957 1.87141 1.92663 1.94516 1.89121 1.91872 1.89590 1.88489 1.93009 1.90386 1.93686 1.89310 1.91876 1.87989 2.18971 2.21347 1.88000 1.79044 1.95004 1.94945 1.94458 1.94655 1.88324 1.96126 1.88477 1.94974 1.88455 1.90999 1.86996 2.08566 2.14982 2.04770 1.95948 1.90682 1.92967 1.90767 1.89059 1.86720 2.11447 2.10497 2.06374 2.10727 2.11168 2.06423 1.86394 1.91309 1.90502 1.91319 1.94617 1.92143 2.11245 2.07555 2.09519 2.12003 2.07045 2.09270 2.06445 2.10942 2.10931 2.17274 2.01440 2.09603 2.09015 2.11432 2.07871 2.09955 2.07139 2.11225 2.07501 2.11409 2.09409 2.06867 2.11806 2.09646 2.07539 2.07084 2.13696 3.08898 1.01770 -1.08798 0.01123 -3.13419 2.03655 -2.02928 0.00287 -1.12068 1.09667 3.12882 -0.00672 2.07814 -2.09362 -3.13414 -1.04928 1.06215 -3.12101 0.02160 0.00403 -3.13654 1.11865 -1.01880 -3.09040 -2.96060 1.18513 -0.88647 -1.12083 3.08180 1.01337 2.96002 0.87946 -1.18896 2.73313 0.65648 -1.39549 -1.37420 2.83233 0.78036 3.13395 -0.00723 -0.00066 3.14135 0.00866 -2.08000 2.09758 -3.14003 1.05450 -1.05111 2.98454 0.87350 -1.16317 0.76284 -1.34820 2.89831 -1.33761 2.83454 0.79786 -2.98457 1.16509 -0.87221 -0.76124 -2.89477 1.35111 1.33930 -0.79423 -2.83153 -3.13871 0.00246 1.06678 -2.07523 -1.06452 2.07665 -0.94317 1.20972 -3.01444 1.17163 -2.95866 -0.89964 -3.07093 -0.91804 1.14098 0.94377 3.03083 -1.20099 3.06952 -1.12661 0.92476 -1.17020 0.91686 2.96823 -1.09442 3.06951 1.01907 0.98236 -1.13690 3.09585 3.01215 0.89289 -1.15755 3.14078 -0.00173 -0.00178 3.13890 -3.14158 0.00500 0.00101 -3.13560 -1.18718 0.88403 3.01628 0.93159 3.00281 -1.14813 2.96020 -1.25177 0.88048 0.00095 -3.14153 -3.13975 0.00096 0.00060 -3.13782 3.13734 -0.00108 0.00069 3.13982 -3.14001 -0.00088 -0.00146 -3.14059 3.13692 -0.00221 3.13952 -0.00075 0.00192 -3.13835 -3.13991 0.00107 -0.00196 3.13902 -0.00053 -3.14136 3.13976 -0.00107 0.00060 -3.14100 -3.14036 0.00122 -3.14154 -0.00085 -0.00071 3.13999 3.14151 0.00081 -0.00007 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.006988 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.355173e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 12 19 23 7 13 15 10 11 14 12 13 39 8 9 12 10 29 30 11 31 32 33 34 35 36 37 38 16 40 41 17 18 19 42 43 20 44 21 45 46 47 22 48 22 49 50 24 25 26 51 27 52 28 53 28 54 1.4135 1.2618 1.4795 1.4008 1.4949 1.4754 1.405 1.4879 1.487 1.4865 1.3819 1.4604 1.0196 1.5647 1.564 1.5531 1.5418 1.1023 1.1066 1.5421 1.1067 1.1025 1.1152 1.1058 1.1055 1.1158 1.113 1.1127 1.545 1.1051 1.1179 1.4318 1.4313 1.5289 1.1065 1.1074 1.4096 1.0943 1.4085 1.0918 1.1085 1.1091 1.4122 1.0963 1.4139 1.0963 1.0945 1.419 1.4195 1.4144 1.0931 1.4077 1.0938 1.4023 1.094 1.4078 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 7 7 13 10 10 11 12 12 13 4 4 4 8 8 9 7 7 7 10 10 29 7 7 7 11 11 31 5 5 5 8 8 33 5 5 5 9 9 35 2 2 6 4 4 4 6 6 37 5 5 5 16 16 40 4 4 17 14 14 14 19 19 42 15 15 20 15 15 21 3 3 3 16 16 46 17 17 22 18 18 22 20 20 21 3 3 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 3 4 4 4 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 13 15 15 11 14 14 13 39 39 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 6 7 7 6 37 38 37 38 38 16 40 41 40 41 41 17 18 18 19 42 43 42 43 43 20 44 44 21 45 45 16 46 47 46 47 47 22 48 48 22 49 49 21 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 117.8334 112.7604 127.8602 119.3737 109.72 112.5033 112.6644 114.8639 121.915 123.2199 112.4109 112.2497 102.07 111.776 108.9071 108.8939 113.0246 109.0304 108.994 108.6571 109.7852 107.1794 112.8336 109.0012 108.999 109.7904 108.8358 107.2223 110.3884 111.4507 108.3534 109.9357 108.6284 107.9964 110.5922 109.0799 110.9765 108.4643 109.9346 107.7083 125.4543 126.828 107.7178 102.5858 111.7294 111.6977 111.4165 111.5263 107.9005 112.3672 107.9888 111.7109 107.9771 109.4406 107.1397 119.4991 123.1765 117.3244 112.2682 109.2563 110.5609 109.3045 108.3178 106.9847 121.1507 120.606 118.2433 120.7379 120.9902 118.2713 106.8022 109.6155 109.1534 109.6131 111.5026 110.0863 121.034 118.9199 120.0461 121.4689 118.6285 119.9024 118.284 120.8614 120.8544 124.4893 115.4169 120.0935 119.7564 121.1412 119.1023 120.2957 118.6816 121.0226 118.8896 121.1305 119.9799 118.526 121.3555 120.1185 118.911 118.6503 122.4387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D152 D153 D154 D155 D156 23 23 23 19 19 13 13 13 15 15 15 7 7 7 15 15 15 7 7 13 13 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 39 39 12 12 12 39 39 39 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 5 40 40 40 41 41 41 4 4 18 18 4 4 17 17 14 14 14 42 42 42 43 43 43 15 15 44 44 15 15 45 45 17 17 48 48 18 18 49 49 3 3 25 25 3 3 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 19 19 19 23 23 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 16 46 47 24 25 8 9 12 8 9 12 6 37 38 6 37 38 17 18 17 18 8 33 34 8 33 34 9 35 36 9 35 36 16 40 41 16 40 41 2 7 2 7 4 37 38 4 37 38 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 6 2 6 2 6 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 19 42 43 19 42 43 19 42 43 20 44 20 44 21 45 21 45 3 46 47 3 46 47 3 46 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 177.0324 58.3566 -62.2901 0.6096 -179.6054 116.6887 -116.2779 0.1619 -64.1919 62.8416 179.2814 -0.38 119.0747 -119.9488 -179.5822 -60.1276 60.8489 -178.8315 1.2216 0.2368 -179.7101 64.0821 -58.388 -177.0794 -169.6492 67.8808 -50.8107 -64.2059 176.5879 58.0782 169.6168 50.4106 -68.0991 156.5786 37.5979 -79.9696 -78.7553 162.264 44.6965 179.5505 -0.41 -0.0504 179.9891 0.4905 -119.1823 120.1787 -179.9145 60.4128 -60.2263 170.9918 50.0428 -66.6469 43.7057 -77.2433 166.067 -76.6533 162.3976 45.708 -170.9824 66.7735 -49.9539 -43.6094 -165.8536 77.419 76.7574 -45.4868 -162.2142 -179.8197 0.1401 61.1455 -118.8947 -60.9747 118.9851 -54.0353 69.319 -172.7062 67.1252 -169.5204 -51.5456 -175.9534 -52.5991 65.3757 54.0645 173.6422 -68.8276 175.8644 -64.5579 52.9723 -67.0567 52.521 170.0512 -62.7299 175.8407 58.3557 56.2577 -65.1717 177.3433 172.5586 51.1292 -66.3558 179.9488 -0.0984 -0.1013 179.8516 -179.9966 0.289 0.0554 -179.659 -68.0214 50.656 172.8134 53.3805 172.0579 -65.7847 169.6125 -71.7101 50.4473 0.0554 -179.9944 -179.8985 0.0517 0.0374 -179.7838 179.7595 -0.0617 0.0387 179.9 -179.9109 -0.0497 -0.085 -179.9463 179.7339 -0.1273 179.8825 -0.0478 0.1069 -179.8235 -179.9043 0.0573 -0.109 179.8526 -0.03 -179.9859 179.9018 -0.0542 0.0335 -179.9696 -179.9272 0.0697 -179.9925 -0.0469 -0.0361 179.9096 179.991 0.0452 -0.006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:22,20,21,16,17,18,26,27,24,25,8,9,14,10,11,19,13,28,15,23,12,7,1,6,5,4,2,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,27.1/rA:54FO1ONNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s2s6s7;s4s6;s5;s4;s14;s15;s15;s3s16;s17;s18;s20s21;s3;s23;s23;s24;s25;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s6;s14;s14;s16;s16;s17;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2302556 0.0882792 0.0694848 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= 321 322 322 322 322 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19736 LenP2D= 59685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1266.33792939113 -1266.34128690991 -0.003357518779 -1266.67335532642 -0.332068416511 -1266.40036535285 0.272989973564 -1266.78105263915 -0.380687286301 -1266.81377489450 -0.032722255344 -1266.81542177285 -0.001646878350 -1266.81557391474 -0.000152141895 -1266.81559066231 -0.000016747571 -1266.81553477464 0.000055887671 -1266.81554724423 -0.000012469584 -1266.81554344957 0.000003794655 -1266.81554824290 -0.000004793330 -1266.81554836048 -0.000000117577 -1266.81554836152 -0.000000001043 -1266.81554836174 -0.000000000217 -1266.81554836176 -0.000000000024 -1266.81554836173 0.000000000038 -1266.81554836 18 1.262298311394e+03 -8.286253337674e+03 3.091949485223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35125152e+00 -2.20549879e-01 -4.59180266e-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 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012756669 0.050339662 0.011675442 -0.000844503 -0.055524729 0.006578351 -0.005275589 -0.017486459 0.026267775 0.007417603 -0.006255753 0.001434517 -0.003555672 0.005290274 -0.000597456 -0.005333243 -0.020759888 0.002029774 0.004046131 0.010629015 -0.000785441 -0.008662549 -0.002286521 0.006662573 -0.004799365 -0.002889654 -0.003243279 0.002473829 0.006790117 0.004038350 0.010339215 0.009122314 -0.004711439 0.006685061 0.037976328 -0.004075524 0.007766245 0.010989557 -0.000498674 -0.003251097 0.001731237 -0.006941837 -0.009990501 0.004486687 -0.001415979 -0.017524092 -0.010697697 0.010054106 0.013840990 -0.006091730 0.002015079 -0.007325607 -0.009268517 0.000065506 0.013496117 -0.013603002 -0.027596455 0.000525826 0.000714246 -0.000040095 0.000406137 -0.001446954 -0.000006477 -0.008139083 0.017758162 -0.002960656 0.002121763 -0.003356641 -0.007636632 -0.002137548 0.016644736 -0.012170585 -0.004066859 -0.003407963 0.013601880 -0.000617896 0.011234172 -0.006877322 -0.004460500 0.002986335 0.011489239 0.011390576 -0.041687587 -0.010961868 -0.002565276 0.006677650 -0.004726831 0.005696044 -0.000539994 0.003008135 0.005997356 -0.001265609 -0.001786934 -0.003216221 0.007466284 0.002492399 0.008118187 -0.009950514 0.000858800 -0.006579799 -0.000158787 0.002267869 -0.008463971 -0.002656855 -0.002394402 0.007382188 -0.010118326 0.002672150 0.003729821 0.013169989 -0.007291767 0.002599780 0.014545518 0.004423709 0.002237311 -0.002015743 0.000500751 -0.003519329 0.003288581 0.002835326 0.007335853 -0.012445661 0.002096523 -0.005235138 -0.004878094 -0.000561180 0.004504370 0.001752840 -0.004806158 0.005943462 -0.002891586 0.000904578 -0.000443696 -0.007131830 0.001127458 0.002379319 0.006808746 0.003900466 -0.003208470 0.000027619 -0.010091707 0.004442382 0.004696683 -0.000161510 -0.006362164 -0.001422608 -0.000119797 -0.002997892 0.005995535 -0.000921416 0.001811082 -0.003736760 -0.003552872 0.000793256 -0.005012779 0.002146537 -0.000580587 0.005292587 -0.003683392 -0.001566587 0.002573366 0.005470395 0.055524729 0.010409929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1266.84452804337 -1266.84484757920 -0.000319535830 -1266.84484032591 0.000007253295 -1266.84485124415 -0.000010918242 -1266.84519540689 -0.000344162737 -1266.84520556019 -0.000010153303 -1266.84520271865 0.000002841544 -1266.84520593240 -0.000003213759 -1266.84520607083 -0.000000138423 -1266.84520607366 -0.000000002836 -1266.84520607373 -0.000000000061 -1266.84520607381 -0.000000000087 -1266.84520607 12 1.260579144404e+03 -8.052661665854e+03 2.976173976657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.263766 -18.789632 -18.746323 -14.045636 -14.031394 -13.988081 -10.012692 -9.991055 -9.980546 -9.967844 -9.967642 -9.952874 -9.950033 -9.917717 -9.917085 -9.916670 -9.916398 -9.915692 -9.914637 -9.912640 -9.904052 -9.903189 -9.903082 -9.901713 -9.901385 -9.901321 -9.898975 -9.894087 -1.090663 -0.965850 -0.964791 -0.909938 -0.843722 -0.835728 -0.785159 -0.766607 -0.739348 -0.714985 -0.690762 -0.687087 -0.678192 -0.673100 -0.668068 -0.648749 -0.613996 -0.600626 -0.576570 -0.571268 -0.561711 -0.547258 -0.537931 -0.527194 -0.519224 -0.499042 -0.489831 -0.484016 -0.462487 -0.457598 -0.451159 -0.442852 -0.441211 -0.435526 -0.427737 -0.427433 -0.417270 -0.407418 -0.399346 -0.393185 -0.391390 -0.388220 -0.385601 -0.382820 -0.376844 -0.374341 -0.371941 -0.363732 -0.358084 -0.350976 -0.348927 -0.346021 -0.337788 -0.330309 -0.330052 -0.327058 -0.315451 -0.311074 -0.307270 -0.305131 -0.302193 -0.295885 -0.290071 -0.285892 -0.279760 -0.267266 -0.256916 -0.236930 -0.232486 -0.222589 -0.214115 -0.191104 -0.171394 -0.165166 -0.047658 -0.035051 -0.033238 -0.025296 -0.019478 0.041201 0.048938 0.052581 0.058246 0.072865 0.080038 0.083607 0.088826 0.094895 0.099073 0.100168 0.101015 0.108927 0.109997 0.116222 0.120229 0.128223 0.131268 0.134713 0.136701 0.141714 0.143468 0.145834 0.148278 0.152166 0.152745 0.154708 0.158918 0.159662 0.165351 0.170847 0.173023 0.176742 0.183061 0.189390 0.192659 0.197953 0.202335 0.207220 0.209787 0.211075 0.216807 0.219878 0.223311 0.232532 0.238289 0.239214 0.249067 0.252271 0.256342 0.261095 0.263822 0.267419 0.280369 0.284290 0.287993 0.295247 0.298109 0.301369 0.305950 0.310454 0.315036 0.325887 0.328751 0.330100 0.337801 0.341254 0.346747 0.350377 0.355614 0.357453 0.360823 0.363345 0.367896 0.370746 0.375213 0.377048 0.379894 0.383519 0.385186 0.390456 0.393684 0.396893 0.404592 0.408434 0.412552 0.417936 0.419081 0.422869 0.425982 0.426691 0.430028 0.432365 0.438335 0.447557 0.455031 0.461747 0.469285 0.473792 0.476219 0.483192 0.486737 0.491181 0.499685 0.503900 0.514223 0.520634 0.529651 0.540408 0.550648 0.561369 0.574907 0.591462 0.594356 0.599629 0.613440 0.623111 0.626216 0.632039 0.633487 0.646812 0.656072 0.664292 0.686133 0.701412 0.714375 0.719938 0.737251 0.754700 0.771827 0.782416 0.797564 0.804899 0.837255 0.839701 0.847151 0.857607 0.863553 0.871322 0.886215 0.899608 0.900110 0.906633 0.915933 0.922782 0.929670 0.943763 0.953265 0.959885 0.966847 0.974437 0.979964 0.987569 0.989921 1.000845 1.006214 1.017138 1.026829 1.032721 1.037985 1.048040 1.058414 1.079453 1.088097 1.094710 1.102689 1.119494 1.134113 1.142125 1.146524 1.160453 1.169097 1.177608 1.183997 1.201384 1.213605 1.225395 1.232979 1.244553 1.264293 1.276076 1.290709 1.305663 1.329799 1.344211 1.363883 1.405814 1.444959 1.463869 1.481588 1.494638 1.521413 1.604890 1.627953 1.760115 1.800913 1.947853 22.255885 22.301426 22.430400 22.490729 22.498549 22.520210 22.541216 22.560166 22.563222 22.573606 22.598766 22.605294 22.613753 22.638664 22.645922 22.667672 22.674058 22.690210 22.695003 22.697788 22.759146 22.783570 31.477000 31.552573 31.594037 41.571416 41.575167 52.999228 37.168101 29.116033 29.117139 22.044448 22.045850 22.049139 15.956151 15.959289 15.957721 15.957120 15.959434 15.957434 15.958746 15.954765 15.955021 15.958150 15.957500 15.955166 15.957692 15.954909 15.955772 15.955749 15.955686 15.956440 15.954685 15.955721 15.954545 15.956045 3.674549 2.522969 2.321276 2.044842 1.757341 1.936382 1.595548 1.535284 1.534495 1.584544 1.611533 1.424288 1.640396 1.734310 1.746956 1.655433 1.654336 1.578739 1.419630 1.457307 1.557935 1.641179 1.598637 1.568828 1.476583 1.376740 1.403414 1.380869 2.133639 1.378224 1.079972 1.382701 1.391353 1.310297 1.220340 1.397119 1.154157 1.268987 1.164917 1.217831 1.502787 1.255481 1.314479 1.906257 1.471050 1.562979 1.299964 1.777977 1.997399 1.351214 1.596624 1.602069 1.388624 1.453224 1.267562 1.432952 1.402788 1.244800 1.289991 1.457632 2.341554 1.424398 1.490939 1.448483 2.000850 1.840084 1.393358 1.142874 1.874039 1.174945 2.292728 1.910211 1.546849 1.714073 1.384391 1.372715 2.132906 1.805431 1.592491 1.397012 1.809987 2.371768 1.657279 1.434738 1.389457 1.142585 1.306444 1.430883 1.681372 1.740619 1.342611 1.375418 1.457372 1.517828 1.310743 1.363434 1.326171 1.386525 1.204998 1.308108 1.390127 1.298098 1.302633 1.491222 1.426661 1.414578 1.448621 1.582239 1.433740 1.517790 1.447416 1.334901 1.643151 1.435042 1.522379 1.528203 1.306762 1.359553 1.330372 1.150754 1.229451 1.336757 1.780930 1.688300 1.498219 1.566980 1.443676 1.578041 1.612084 1.653106 1.437856 1.380487 1.563699 1.664714 1.552830 1.542574 1.496002 1.370785 1.816316 1.484225 1.799987 1.551420 1.597737 1.945959 2.224055 1.549422 1.675986 1.549375 1.860980 1.566400 1.958507 1.801270 1.852615 1.996992 1.904566 1.884078 1.687174 1.534931 1.844246 2.047782 1.668333 1.807912 2.174940 2.191119 2.103548 1.894228 1.819359 1.943608 2.363150 2.252461 2.055930 2.063453 1.674294 2.156927 2.320829 2.310869 2.525702 2.118832 1.755170 2.257019 1.854789 1.768820 2.349318 2.031401 1.913945 2.107972 2.291265 2.185358 2.064302 2.050717 2.206136 2.047480 2.106611 2.202768 3.026971 1.973332 2.452290 2.753707 2.783214 1.985660 1.915749 2.040000 2.311706 2.111174 2.669806 2.184912 2.337265 2.461307 2.441447 2.429813 2.511451 2.865058 2.701077 2.802289 2.789576 2.878275 2.845628 2.771784 2.802563 2.867603 3.269150 2.824572 2.893199 2.721409 2.761607 2.747455 2.947762 2.889903 2.953130 2.914074 2.935812 2.997387 2.898648 2.918659 3.032951 2.972961 2.976845 3.015198 2.947124 2.943865 2.825565 2.758157 2.764033 2.931157 2.904901 2.695578 2.862263 2.820634 2.689465 2.604138 2.685971 2.731181 2.686548 2.726319 2.758197 2.898236 2.828797 2.738013 2.876711 2.842204 2.776133 2.785649 2.844032 2.784830 2.833527 2.951338 3.103079 3.031740 3.814163 2.931395 3.035066 4.143110 4.216820 5.178088 5.462227 6.355164 57.407857 57.409293 57.407590 57.405313 57.404730 57.393015 57.401457 57.407740 57.405923 57.407188 57.413303 57.394866 57.405292 57.393819 57.397515 57.386636 57.391839 57.381426 57.396008 57.390854 57.382531 57.382246 80.072773 80.072934 80.070085 105.841683 105.841822 135.434839 1.260579144404D+03 PT15862S Thu Jun 1 16:36:55 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 1.13091 0.86137 1.02325 0.90592 1.38189 1.15070 1.41514 0.48731 0.33640 0.48270 1.13243 0.85924 0.96883 0.83893 1.30960 1.05882 1.04534 0.43731 0.19960 0.36899 1.13218 0.85950 0.93449 0.89325 1.18949 1.09801 1.19416 0.35866 0.28543 0.31642 1.15902 0.83113 0.79930 0.75243 0.92437 0.95239 1.24210 0.07075 0.08915 0.43257 1.15937 0.83083 0.83141 0.76231 0.99616 1.11949 0.91247 0.13651 0.28724 0.02659 1.15909 0.83114 0.82362 0.69355 0.98768 0.96617 1.18996 0.16680 0.06679 0.47511 1.17434 0.81388 0.73222 0.52667 0.89762 0.76793 0.90784 -0.02204 -0.10481 0.01119 1.17422 0.81404 0.72064 0.66631 0.90142 0.91073 0.87930 0.13191 0.16458 0.15586 1.17422 0.81402 0.72017 0.66791 0.91176 0.90503 0.87325 0.16046 0.15387 0.15563 1.17426 0.81415 0.73036 0.63003 0.90386 0.91912 0.83708 0.15205 0.14239 0.08104 1.17424 0.81415 0.72837 0.63266 0.87430 0.91585 0.87667 0.10186 0.16542 0.10001 1.17451 0.81390 0.79128 0.23749 0.88083 0.88567 0.74340 0.14168 0.09040 0.17131 1.17426 0.81424 0.74235 0.61932 0.82921 0.82955 0.98949 0.09243 0.05674 0.21070 1.17428 0.81414 0.73353 0.60881 0.88519 0.85695 0.91621 0.11991 0.11491 0.13474 1.17435 0.81412 0.76670 0.28484 0.93149 0.86076 0.80120 -0.10854 -0.10023 0.18517 1.17423 0.81411 0.72420 0.64160 0.90500 0.88924 0.89592 0.17451 0.15638 0.14308 1.17427 0.81410 0.74477 0.53021 0.92954 0.90733 0.81703 0.17463 0.00241 0.28327 1.17428 0.81409 0.74854 0.50559 0.90084 0.94624 0.80703 0.08341 0.11960 0.26658 1.17432 0.81416 0.74465 0.60519 0.85208 0.95253 0.81898 0.10734 0.12647 0.09616 1.17438 0.81408 0.75446 0.52056 0.93085 0.93262 0.75989 0.01209 0.10783 0.23774 1.17438 0.81405 0.75430 0.53258 0.94559 0.92207 0.75579 0.15547 -0.01918 0.24239 1.17434 0.81417 0.75095 0.51308 0.91771 0.93226 0.78924 -0.00181 0.11554 0.25325 1.17437 0.81400 0.77842 0.24791 0.83480 0.78609 0.95493 0.16234 -0.00760 -0.14680 1.17428 0.81412 0.74952 0.50750 0.81094 0.91560 0.93510 0.25622 0.00263 0.16471 1.17431 0.81411 0.75037 0.52621 0.80290 0.92759 0.91895 0.22396 0.10552 0.11280 1.17431 0.81411 0.74836 0.54157 0.79559 0.93584 0.91585 0.23685 0.13848 0.09538 1.17432 0.81415 0.75142 0.52037 0.79846 0.91259 0.93508 0.24780 0.04162 0.15774 1.17438 0.81404 0.77910 0.26141 0.85448 0.72627 0.96152 0.17488 0.01589 -0.06844 0.51787 0.21943 0.51662 0.26563 0.51673 0.26668 0.51824 0.22467 0.51800 0.24950 0.52009 0.26529 0.52491 0.26686 0.51770 0.23920 0.52145 0.24746 0.52132 0.24658 0.48919 0.18736 0.51731 0.24056 0.52092 0.27918 0.51519 0.25401 0.51838 0.26029 0.52302 0.24629 0.52148 0.22226 0.51634 0.24790 0.52319 0.26852 0.52103 0.25202 0.52044 0.24454 0.52085 0.24927 0.51927 0.21774 0.51500 0.22957 0.51538 0.23265 0.51476 0.23085 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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.175593 -0.219072 -0.261583 -0.253215 -0.062396 -0.359914 0.295155 -0.519008 -0.536336 -0.384349 -0.383536 0.069530 -0.358294 -0.358660 0.390152 -0.518269 -0.377577 -0.366207 -0.291861 -0.244512 -0.277447 -0.258732 0.401551 -0.330631 -0.356723 -0.396342 -0.353567 0.306461 0.262699 0.217746 0.216591 0.257089 0.232501 0.214615 0.208221 0.243095 0.231086 0.232098 0.323452 0.242126 0.199892 0.230799 0.221334 0.230684 0.256258 0.235758 0.208294 0.226948 0.235015 0.229887 0.262999 0.255436 0.251967 0.254387 0.00000 -13.98808 -10.01269 -9.99106 -9.98055 -9.96784 -9.96764 -9.95287 -9.95003 -9.91772 -9.91708 -9.91667 -9.91640 -9.91569 -9.91464 -9.91264 -9.90405 -9.90319 -9.90308 -9.90171 -9.90138 -9.90132 -9.89898 -9.89409 -1.09066 -0.96585 -0.96479 -0.90994 -0.84372 -0.83573 -0.78516 -0.76661 -0.73935 -0.71499 -0.69076 -0.68709 -0.67819 -0.67310 -0.66807 -0.64875 -0.61400 -0.60063 -0.57657 -0.57127 -0.56171 -0.54726 -0.53793 -0.52719 -0.51922 -0.49904 -0.48983 -0.48402 -0.46249 -0.45760 -0.45116 -0.44285 -0.44121 -0.43553 -0.42774 -0.42743 -0.41727 -0.40742 -0.39935 -0.39318 -0.39139 -0.38822 -0.38560 -0.38282 -0.37684 -0.37434 -0.37194 -0.36373 -0.35808 -0.35098 -0.34893 -0.34602 -0.33779 -0.33031 -0.33005 -0.32706 -0.31545 -0.31107 -0.30727 -0.30513 -0.30219 -0.29588 -0.29007 -0.28589 -0.27976 -0.26727 -0.25692 -0.23693 -0.23249 -0.22259 -0.21412 -0.19110 -0.17139 -0.16517 -0.04766 -0.03505 -0.03324 -0.02530 -0.01948 0.04120 0.04894 0.05258 0.05825 0.07286 0.08004 0.08361 0.08883 0.09490 0.09907 0.10017 0.10101 0.10893 0.11000 0.11622 0.12023 0.12822 0.13127 0.13471 0.13670 0.14171 0.14347 0.14583 0.14828 0.15217 0.15274 0.15471 0.15892 0.15966 0.16535 0.17085 0.17302 0.17674 0.18306 0.18939 0.19266 0.19795 0.20233 0.20722 0.20979 0.21107 0.21681 0.21988 0.22331 0.23253 0.23829 0.23921 0.24907 0.25227 0.25634 0.26109 0.26382 0.26742 0.28037 0.28429 0.28799 0.29525 0.29811 0.30137 0.30595 0.31045 0.31504 0.32589 0.32875 0.33010 0.33780 0.34125 0.34675 0.35038 0.35561 0.35745 0.36082 0.36335 0.36790 0.37075 0.37521 0.37705 0.37989 0.38352 0.38519 0.39046 0.39368 0.39689 0.40459 0.40843 0.41255 0.41794 0.41908 0.42287 0.42598 0.42669 0.43003 0.43237 0.43834 0.44756 0.45503 0.46175 0.46928 0.47379 0.47622 0.48319 0.48674 0.49118 0.49968 0.50390 0.51422 0.52063 0.52965 0.54041 0.55065 0.56137 0.57491 0.59146 0.59436 0.59963 0.61344 0.62311 0.62622 0.63204 0.63349 0.64681 0.65607 0.66429 0.68613 0.70141 0.71438 0.71994 0.73725 0.75470 0.77183 0.78242 0.79756 0.80490 0.83726 0.83970 0.84715 0.85761 0.86355 0.87132 0.88622 0.89961 0.90011 0.90663 0.91593 0.92278 0.92967 0.94376 0.95327 0.95988 0.96685 0.97444 0.97996 0.98757 0.98992 1.00084 1.00621 1.01714 1.02683 1.03272 1.03799 1.04804 1.05841 1.07945 1.08810 1.09471 1.10269 1.11949 1.13411 1.14213 1.14652 1.16045 1.16910 1.17761 1.18400 1.20138 1.21361 1.22539 1.23298 1.24455 1.26429 1.27608 1.29071 1.30566 1.32980 1.34421 1.36388 1.40581 1.44496 1.46387 1.48159 1.49464 1.52141 1.60489 1.62795 1.76012 1.80091 1.94785 22.25589 22.30143 22.43040 22.49073 22.49855 22.52021 22.54122 22.56017 22.56322 22.57361 22.59877 22.60529 22.61375 22.63866 22.64592 22.66767 22.67406 22.69021 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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 1.13098 0.86134 1.02483 0.91746 1.29513 1.22918 1.39261 0.45365 0.41491 0.49390 1.13251 0.85917 0.97248 0.85618 1.29611 1.02940 1.05530 0.44680 0.22059 0.37903 1.13232 0.85936 0.94246 0.91315 1.14401 1.13810 1.14922 0.32140 0.35598 0.32255 1.15907 0.83113 0.79910 0.76719 0.92613 0.95728 1.21519 0.08455 0.11535 0.41539 1.15941 0.83086 0.82972 0.76908 0.95615 1.12492 0.92492 0.11265 0.31507 0.07192 1.15913 0.83114 0.82379 0.70954 0.99327 0.96272 1.16693 0.17223 0.10280 0.44897 1.17441 0.81391 0.73030 0.54578 0.87999 0.76777 0.89679 -0.02454 -0.07777 0.01851 1.17427 0.81405 0.72163 0.66965 0.87910 0.90293 0.88538 0.09968 0.15562 0.16534 1.17427 0.81406 0.72161 0.66890 0.90907 0.89717 0.86106 0.14871 0.14142 0.13991 1.17432 0.81417 0.72972 0.64478 0.91165 0.90811 0.81410 0.16968 0.14511 0.07863 1.17431 0.81417 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0.89737 0.05404 0.00992 -0.02387 1.17432 0.81419 0.74760 0.51879 0.86322 0.88186 0.89023 0.19715 0.02040 0.20115 1.17435 0.81414 0.75010 0.54567 0.83685 0.92088 0.86712 0.13961 0.15496 0.14432 1.17435 0.81413 0.74865 0.55424 0.83744 0.92345 0.86786 0.15208 0.16586 0.12956 1.17436 0.81417 0.75178 0.53319 0.85726 0.88368 0.88688 0.19948 0.05436 0.18538 1.17450 0.81404 0.77779 0.32438 0.80501 0.77899 0.90861 0.10102 -0.00126 0.00812 0.51469 0.24416 0.51261 0.27938 0.51272 0.27905 0.51463 0.24525 0.50968 0.25906 0.51639 0.27004 0.51841 0.28387 0.50903 0.25341 0.51341 0.25440 0.51336 0.25243 0.48745 0.18852 0.51363 0.26059 0.51288 0.29074 0.50978 0.26812 0.51256 0.29010 0.52019 0.25085 0.51844 0.24646 0.50934 0.26169 0.51533 0.27592 0.51680 0.26259 0.51693 0.26293 0.51593 0.25602 0.51583 0.22892 0.51135 0.23490 0.51008 0.23940 0.50990 0.23562 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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214007 -0.247563 -0.278537 -0.270388 -0.094689 -0.370525 0.274848 -0.467668 -0.476174 -0.390270 -0.381389 0.084897 -0.339501 -0.329520 0.408681 -0.446631 -0.372721 -0.341563 -0.286628 -0.236334 -0.262187 -0.267384 0.367304 -0.308911 -0.347986 -0.367622 -0.340534 0.308785 0.241157 0.208006 0.208227 0.240115 0.231258 0.213572 0.197725 0.237562 0.232184 0.234213 0.324026 0.225778 0.196383 0.222097 0.197343 0.228961 0.235091 0.228972 0.208751 0.220604 0.220139 0.228055 0.255258 0.253748 0.250513 0.254477 0.00000 1.75825617e+00 -1.06454961e-01 -5.87837531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4690 -0.2706 -1.4941 4.7200 -161.0002 -175.0186 -161.8745 17.8166 6.6308 -0.0980 4.9642 -9.0541 4.0899 17.8166 6.6308 -0.0980 370.3359 83.8144 6.9237 -12.6852 -7.2732 11.2988 -24.0441 -6.9463 -42.4606 42.0877 -13248.4206 -4954.3270 -1132.9952 452.1175 569.3296 107.0132 138.3813 389.3696 220.1266 -3375.5506 -2331.8933 -1054.3568 -75.8964 141.8497 -45.2013 0 -1266.8452061 7.285E-9 1.425E-5 3.6907736,-6.7315286,3.0407551,13.2462207,4.929817,-0.0728332 C01 [X(C22H26F1N3O2)] 1.7582562 -0.106455 -0.5878375 @ -0.000003368 0.000008014 -0.000000647 -0.000029629 0.000020603 0.000009558 -0.000063037 0.000005056 0.000049868 -0.000013334 0.000014342 0.000007966 -0.000017226 -0.000007076 0.000012976 0.000004230 0.000023808 0.000008705 -0.000003267 -0.000006831 0.000028365 0.000022038 0.000007430 -0.000020171 0.000010045 0.000000935 0.000002628 0.000003328 -0.000013601 -0.000010930 0.000014064 0.000000178 -0.000013865 -0.000017280 -0.000045104 -0.000031861 0.000019985 -0.000000003 0.000010116 0.000007494 0.000017639 -0.000000796 0.000010143 -0.000010319 -0.000005125 -0.000007800 0.000013071 0.000001241 0.000007428 0.000001479 0.000001064 -0.000001392 0.000004595 0.000006418 0.000060271 0.000017376 -0.000078898 0.000002501 -0.000003148 0.000006197 0.000002313 0.000007249 -0.000000136 -0.000000167 -0.000003013 0.000004973 0.000029272 0.000007241 -0.000028893 0.000007663 -0.000032036 0.000014159 -0.000008452 0.000000919 0.000002829 -0.000012000 0.000013258 0.000005774 -0.000000124 -0.000008568 -0.000002488 0.000004064 -0.000001053 -0.000014932 -0.000002907 -0.000001735 0.000014638 -0.000005639 -0.000003672 0.000003957 0.000000680 0.000002687 0.000006572 -0.000000748 0.000002571 0.000002662 0.000001933 -0.000005854 -0.000000868 0.000006098 -0.000002232 0.000000989 0.000007898 -0.000000793 0.000003734 0.000000581 -0.000003282 0.000009027 -0.000001217 -0.000004591 0.000005818 -0.000006977 0.000000035 -0.000000177 -0.000010272 -0.000006366 0.000002768 -0.000003239 -0.000001312 -0.000006272 -0.000004823 -0.000000776 -0.000008009 -0.000002364 0.000002888 -0.000002646 -0.000001397 -0.000008177 -0.000001261 -0.000002131 -0.000002421 0.000008914 -0.000004044 -0.000003476 -0.000001044 -0.000011340 -0.000002195 0.000004246 -0.000003341 0.000002221 0.000007132 0.000001372 -0.000001367 0.000006434 0.000006082 0.000001424 0.000000927 0.000003719 0.000000603 0.000005688 0.000001049 0.000002192 -0.000009746 -0.000001780 0.000000839 -0.000005562 0.000006304 -0.000001254 -0.000005325 -0.000001258 0.000001602 -0.000006691 357.2527031999997 AuxInfo=1/0/N:22,20,21,16,17,18,26,27,24,25,8,9,14,10,11,19,13,28,15,23,12,7,1,6,5,4,2,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,27.1/rA:54FO1ONNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s2s6s7;s4s6;s5;s4;s14;s15;s15;s3s16;s17;s18;s20s21;s3;s23;s23;s24;s25;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s6;s14;s14;s16;s16;s17;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000068186 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.2527031999997 0 1 AuxInfo=1/0/N:22,20,21,16,17,18,26,27,24,25,8,9,14,10,11,19,13,28,15,23,12,7,1,6,5,4,2,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,27.1/rA:54FO1ONNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s2s6s7;s4s6;s5;s4;s14;s15;s15;s3s16;s17;s18;s20s21;s3;s23;s23;s24;s25;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s6;s14;s14;s16;s16;s17;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6784.inp" -scrdir="/scratch/" chk=000068186-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 000068186 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000457 0.000086 0.069110 0.023496 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.009981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2549.0633484433 332 776 332 102 102 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 54 54 54 1.00e+00 60 F C22H26FN3O2 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 0 357.2527031999997 AuxInfo=1/0/N:22,20,21,16,17,18,26,27,24,25,8,9,14,10,11,19,13,28,15,23,12,7,1,6,5,4,2,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,27.1/rA:54FO1ONNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5s8;s5s9;s2s6s7;s4s6;s5;s4;s14;s15;s15;s3s16;s17;s18;s20s21;s3;s23;s23;s24;s25;s1s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s6;s14;s14;s16;s16;s17;s18;s19;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2302556 0.0882792 0.0694848 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= 24310 NPrTT= 123922 LenC2= 19736 LenP2D= 59685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 311 311 311 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1266.39539528696 -1266.33941015064 0.055985136316 -1266.68761206653 -0.348201915893 -1266.46085880813 0.226753258402 -1266.80076056676 -0.339901758625 -1266.84328098561 -0.042520418850 -1266.84456966800 -0.001288682390 -1266.84488429803 -0.000314630038 -1266.84491582875 -0.000031530718 -1266.84492232168 -0.000006492931 -1266.84517075702 -0.000248435337 -1266.84518307127 -0.000012314253 -1266.84517868178 0.000004389492 -1266.84518362964 -0.000004947858 -1266.84518386534 -0.000000235700 -1266.84518386742 -0.000000002081 -1266.84518386776 -0.000000000340 -1266.84518386784 -0.000000000083 -1266.84518387 18 1.260579219847e+03 -8.052662032242e+03 2.976174280084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 680000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.54D+02 1.08D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.81D+02 2.71D+00. 162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 7.86D-01 5.90D-02. 162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.81D-04 1.69D-03. 103 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 4.21D-08 1.75D-05. 13 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.66D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.31D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 767 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.914 12.141 308.090 -7.977 13.592 184.483 464.963 30.304 577.333 -20.966 43.282 330.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10888.500S Thu Jun 1 17:22:31 2017 -24.26377 -18.78964 -18.74632 -14.04563 -14.03138 -13.98807 -10.01269 -9.99105 -9.98055 -9.96786 -9.96764 -9.95287 -9.95004 -9.91772 -9.91709 -9.91666 -9.91639 -9.91570 -9.91464 -9.91265 -9.90404 -9.90319 -9.90307 -9.90172 -9.90137 -9.90132 -9.89896 -9.89408 -1.09067 -0.96586 -0.96479 -0.90993 -0.84372 -0.83572 -0.78516 -0.76660 -0.73934 -0.71499 -0.69077 -0.68708 -0.67819 -0.67310 -0.66806 -0.64875 -0.61399 -0.60062 -0.57657 -0.57127 -0.56171 -0.54726 -0.53793 -0.52719 -0.51922 -0.49904 -0.48983 -0.48401 -0.46249 -0.45759 -0.45115 -0.44285 -0.44121 -0.43552 -0.42774 -0.42743 -0.41727 -0.40742 -0.39934 -0.39318 -0.39139 -0.38822 -0.38559 -0.38283 -0.37684 -0.37434 -0.37194 -0.36373 -0.35808 -0.35097 -0.34893 -0.34602 -0.33779 -0.33031 -0.33005 -0.32706 -0.31545 -0.31107 -0.30727 -0.30513 -0.30220 -0.29588 -0.29007 -0.28589 -0.27977 -0.26727 -0.25691 -0.23694 -0.23248 -0.22258 -0.21411 -0.19111 -0.17138 -0.16517 -0.04767 -0.03505 -0.03324 -0.02530 -0.01947 0.04121 0.04893 0.05258 0.05823 0.07287 0.08004 0.08359 0.08883 0.09489 0.09907 0.10017 0.10102 0.10893 0.11000 0.11621 0.12022 0.12823 0.13128 0.13472 0.13671 0.14172 0.14347 0.14583 0.14828 0.15217 0.15275 0.15471 0.15892 0.15966 0.16535 0.17085 0.17303 0.17674 0.18307 0.18940 0.19266 0.19795 0.20234 0.20723 0.20981 0.21108 0.21681 0.21991 0.22332 0.23253 0.23829 0.23921 0.24908 0.25228 0.25630 0.26109 0.26383 0.26737 0.28039 0.28430 0.28805 0.29527 0.29810 0.30135 0.30596 0.31045 0.31502 0.32589 0.32875 0.33011 0.33780 0.34127 0.34675 0.35037 0.35560 0.35743 0.36080 0.36332 0.36789 0.37074 0.37520 0.37702 0.37994 0.38349 0.38515 0.39046 0.39368 0.39691 0.40460 0.40842 0.41256 0.41794 0.41910 0.42286 0.42596 0.42669 0.43002 0.43236 0.43833 0.44754 0.45502 0.46175 0.46928 0.47380 0.47617 0.48318 0.48675 0.49120 0.49968 0.50388 0.51419 0.52063 0.52965 0.54038 0.55066 0.56134 0.57486 0.59147 0.59435 0.59963 0.61342 0.62310 0.62623 0.63203 0.63348 0.64673 0.65603 0.66429 0.68613 0.70141 0.71439 0.71993 0.73724 0.75469 0.77186 0.78243 0.79759 0.80488 0.83725 0.83969 0.84712 0.85761 0.86355 0.87131 0.88622 0.89959 0.90010 0.90663 0.91593 0.92281 0.92968 0.94376 0.95328 0.95989 0.96685 0.97445 0.97998 0.98756 0.98994 1.00084 1.00622 1.01714 1.02683 1.03273 1.03800 1.04797 1.05843 1.07946 1.08811 1.09470 1.10269 1.11950 1.13408 1.14213 1.14652 1.16047 1.16911 1.17763 1.18401 1.20139 1.21361 1.22542 1.23299 1.24457 1.26430 1.27609 1.29069 1.30566 1.32981 1.34419 1.36387 1.40582 1.44497 1.46386 1.48160 1.49464 1.52141 1.60486 1.62794 1.76012 1.80088 1.94784 22.25588 22.30144 22.43040 22.49072 22.49855 22.52022 22.54122 22.56016 22.56324 22.57361 22.59877 22.60528 22.61375 22.63867 22.64593 22.66767 22.67405 22.69021 22.69502 22.69779 22.75914 22.78358 31.47701 31.55258 31.59405 41.57140 41.57517 52.99922 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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214007 -0.247558 -0.278505 -0.270170 -0.094337 -0.370645 0.274526 -0.467529 -0.475838 -0.390679 -0.381713 0.084983 -0.339404 -0.329336 0.408559 -0.446911 -0.372692 -0.341537 -0.286515 -0.236411 -0.262225 -0.267342 0.367226 -0.308848 -0.348027 -0.367635 -0.340477 0.308765 0.241181 0.208001 0.208181 0.240085 0.231357 0.213623 0.197748 0.237601 0.232171 0.234185 0.324025 0.225752 0.196309 0.222148 0.197387 0.228950 0.235106 0.228955 0.208734 0.220619 0.220155 0.228031 0.255221 0.253771 0.250515 0.254474 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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.214007 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