Gaussian 09 GINC-KIMIK2032 CBGUSER 000299298 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 398.32609999999966 0 1 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19719.inp" -scrdir="/scratch/" chk=000299298.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 32 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 11 16 12 14 21 14 15 9 11 15 8 12 14 31 9 32 33 34 35 11 12 13 16 17 18 36 19 20 22 23 24 37 25 38 29 39 40 27 41 28 42 26 43 26 44 45 30 46 30 47 48 49 50 51 1.7535 1.7408 1.2061 1.3702 1.4665 1.2075 1.2262 1.4894 1.4024 1.4189 1.5386 1.5443 1.5184 1.1268 1.5326 1.119 1.1086 1.1151 1.1188 1.3755 1.4743 1.4526 1.3655 1.4729 1.4888 1.0761 1.4034 1.4055 1.4011 1.4015 1.3973 1.0936 1.3967 1.0888 1.5129 1.104 1.1053 1.3978 1.0911 1.3972 1.0902 1.3983 1.0887 1.399 1.0882 1.088 1.3989 1.0901 1.3995 1.0899 1.0953 1.1 1.1008 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 9 9 11 8 8 8 12 12 14 7 7 7 9 9 32 6 6 6 8 8 34 11 11 12 1 1 6 2 2 7 10 10 16 3 3 4 5 5 6 1 1 13 13 13 19 15 15 22 17 17 24 17 17 25 3 3 3 29 29 39 18 18 27 18 18 28 19 19 26 20 20 26 24 24 25 22 22 30 23 23 30 21 21 21 48 48 49 27 27 28 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 16 21 11 15 15 12 14 31 14 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 13 13 6 10 10 7 10 10 16 17 17 4 7 7 6 18 18 13 36 36 19 20 20 22 23 23 24 37 37 25 38 38 29 39 40 39 40 40 27 41 41 28 42 42 26 43 43 26 44 44 25 45 45 30 46 46 30 47 47 48 49 50 49 50 50 28 51 51 91.058 118.0765 118.3564 124.571 116.9632 112.7811 109.7583 109.1008 110.8549 106.5232 107.632 115.4919 108.9993 108.8093 107.519 110.0552 105.4905 113.0627 109.3162 108.4582 109.3703 110.3943 105.9892 123.1062 111.7216 125.1263 118.1583 112.0756 129.7607 122.1209 125.3732 112.5024 112.919 123.5733 123.4911 123.041 108.1532 128.7199 117.0485 124.9996 117.9514 112.2163 120.6211 127.1623 120.8434 119.4742 119.6702 119.212 120.0034 120.7341 119.9935 119.809 120.1894 120.0419 119.8734 120.0838 109.2941 108.5465 100.6143 112.9953 113.4201 111.1501 119.4147 120.261 120.3224 119.4344 120.2687 120.2945 120.2335 119.6888 120.0775 120.1487 119.8679 119.9833 119.9114 120.0639 120.0247 120.1114 119.8303 120.0573 120.0964 119.8939 120.0093 111.7563 111.3531 111.3979 107.9078 107.7072 106.4732 120.206 119.9087 119.8848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 21 21 14 14 14 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 14 14 14 31 31 31 8 8 14 14 31 31 8 8 12 12 31 31 7 7 7 32 32 32 33 33 33 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 16 16 5 5 6 6 13 13 20 20 13 13 19 19 15 15 23 23 15 15 22 22 17 17 37 37 17 17 38 38 3 3 3 39 39 39 40 40 40 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44 22 22 46 46 23 23 47 47 1 1 1 1 3 3 3 3 3 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 11 11 16 16 14 14 21 21 21 9 9 9 9 9 9 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 29 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 6 10 13 36 4 7 29 39 40 8 34 35 8 34 35 1 10 1 10 5 18 5 18 9 32 33 9 32 33 9 32 33 2 10 2 10 2 10 3 4 3 4 3 4 6 34 35 6 34 35 6 34 35 1 6 1 6 2 7 2 7 16 17 16 17 1 36 1 36 19 20 19 20 22 23 22 23 24 37 24 37 25 38 25 38 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 48 49 50 48 49 50 48 49 50 30 46 30 46 30 47 30 47 25 45 25 45 24 45 24 45 28 51 28 51 27 51 27 51 178.4995 -0.7413 0.2134 -179.6029 -9.5286 173.5777 -77.0812 46.5624 163.311 -68.9045 169.0074 53.8748 115.0227 -7.0654 -122.1979 -170.4748 8.61 5.8975 -175.0177 173.0337 -6.7286 -3.0889 177.1488 16.8996 -104.223 141.2149 141.0337 19.9111 -94.651 -101.2565 137.6209 23.0588 100.8957 -78.4591 -22.633 158.0122 -139.4482 41.1971 155.6439 -21.0184 -79.1079 104.2298 37.0233 -139.639 62.8942 -175.048 -58.8024 -175.1868 -53.129 63.1167 -60.7691 61.2886 177.5343 -176.5969 4.2739 1.0526 -178.0767 -127.8171 51.5127 54.853 -125.8172 -0.9066 -179.4732 176.686 -1.8806 0.3404 -179.8581 178.9083 -1.2902 -53.851 127.4229 127.7322 -50.994 -72.931 104.5033 106.8105 -75.7551 -178.4793 2.5493 0.2444 -178.727 178.669 -1.6736 -0.0723 179.5851 178.0676 -1.4258 0.6525 -178.8409 -177.8589 1.5777 -0.4642 178.9724 -0.1579 179.9949 178.8095 -1.0377 -0.1872 179.8309 -179.8439 0.1742 -169.4666 -48.7032 69.9956 69.5588 -169.6778 -50.979 -58.1009 62.6624 -178.6388 -0.3881 179.9709 179.105 -0.536 0.011 179.7656 -179.4254 0.3292 -0.1018 179.9841 179.7448 -0.1693 0.2746 -179.8112 -179.7434 0.1707 -0.0583 -179.8042 179.5819 -0.164 0.2487 179.9947 -179.5056 0.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 20921 LenP2D= 63037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.24D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00336 0.00585 0.00714 0.00836 0.00895 0.01154 0.01297 0.01443 0.01467 0.01616 0.01704 0.01738 0.01790 0.01927 0.01978 0.02055 0.02072 0.02081 0.02087 0.02098 0.02102 0.02105 0.02107 0.02107 0.02109 0.02111 0.02113 0.02114 0.02119 0.02120 0.02138 0.02283 0.02335 0.02762 0.03421 0.03910 0.04102 0.04453 0.04595 0.04866 0.05197 0.05283 0.05325 0.05606 0.05689 0.05809 0.05846 0.07026 0.08040 0.08259 0.10085 0.11608 0.12138 0.13714 0.14641 0.15477 0.15738 0.15980 0.15982 0.15996 0.15998 0.15998 0.16000 0.16001 0.16001 0.16002 0.16007 0.16012 0.16015 0.16953 0.19865 0.20315 0.21833 0.21993 0.22002 0.22005 0.22414 0.22787 0.23216 0.23471 0.23517 0.23989 0.24396 0.24750 0.24898 0.24989 0.25048 0.25123 0.25348 0.26590 0.26894 0.28077 0.28864 0.29253 0.30592 0.30822 0.30966 0.31223 0.31669 0.31733 0.32048 0.32355 0.32970 0.33116 0.33255 0.33480 0.33589 0.33682 0.34153 0.34220 0.34468 0.34687 0.34750 0.34761 0.34805 0.34825 0.34953 0.34965 0.35027 0.35056 0.35113 0.35687 0.36183 0.36475 0.41040 0.41359 0.41532 0.41672 0.41693 0.44298 0.45274 0.45314 0.45517 0.45686 0.45792 0.45860 0.46095 0.46389 0.48061 0.49031 0.51269 0.53091 0.78646 0.84802 0.96342 1.01348 RFO step: Lambda=-1.50039100D-07. 1 2 0.00072955 0.00000032 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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0.00001 -0.00001 -0.00005 -0.00004 -0.00009 -0.00007 0.00011 0.00004 0.00013 0.00006 -0.00004 -0.00008 0.00016 0.00011 0.00000 -0.00005 0.00001 -0.00003 0.00004 0.00004 0.00004 0.00024 0.00023 0.00023 0.00022 0.00021 0.00022 0.00001 0.00002 -0.00001 0.00001 -0.00010 -0.00008 -0.00003 -0.00001 0.00004 0.00007 0.00009 0.00012 -0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00005 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 3.42770 3.39043 2.38955 2.62432 2.83256 2.36424 2.39775 2.84488 2.67746 2.68529 2.92579 2.93240 2.88837 2.08946 2.90685 2.08832 2.08595 2.08024 2.08990 2.66969 2.80645 2.77735 2.61568 2.82176 2.83862 2.05823 2.68439 2.68861 2.68273 2.68126 2.66672 2.06386 2.66851 2.07160 2.89257 2.08703 2.08166 2.66477 2.06908 2.66846 2.06884 2.67324 2.07054 2.67138 2.07093 2.07103 2.67471 2.06958 2.67184 2.06971 2.09015 2.08441 2.08318 2.07013 1.55435 2.03588 2.02690 2.10892 2.11039 1.92014 1.93757 1.91755 1.91190 1.88273 1.89293 1.94904 1.90183 1.90571 1.90026 1.94326 1.86127 2.00887 1.88132 1.84856 1.92442 1.91337 1.88211 2.15146 1.97029 2.15463 2.12462 1.95324 2.19985 2.09464 2.15411 2.03419 1.94865 2.23651 2.09449 2.17095 1.91459 2.19764 2.10755 2.10145 2.07417 1.99776 2.06746 2.21796 2.13965 2.07322 2.06818 2.05393 2.13945 2.08392 2.10356 2.08568 2.09394 2.11093 2.07847 2.09360 1.92095 1.89260 1.80705 1.94935 1.96167 1.92599 2.09895 2.07670 2.10749 2.09792 2.09445 2.08974 2.10360 2.08484 2.09474 2.09492 2.09051 2.09774 2.08516 2.09892 2.09910 2.09646 2.09095 2.09571 2.09697 2.08944 2.09673 1.91338 1.93532 1.93316 1.89509 1.89386 1.89208 2.09144 2.09604 2.09561 3.03228 -0.00348 -0.01516 3.12166 -0.13987 3.00417 -1.46501 0.67207 2.71785 -1.43558 2.69213 0.68124 1.99222 -0.16326 -2.17415 -2.57406 0.44603 0.28107 -2.98202 2.73681 -0.39832 -0.10488 3.04317 0.81167 -1.28816 2.96833 2.93089 0.83106 -1.19563 -1.25856 2.92480 0.89810 1.71607 -1.44849 -0.41841 2.70022 -2.47561 0.64302 2.88331 -0.25580 -1.27584 1.86824 0.77498 -2.36412 0.71355 2.84600 -1.36766 2.81430 -1.33643 0.73309 -1.42172 0.71073 2.78025 -3.00010 0.25283 0.02014 -3.01011 -2.70828 0.45714 0.56737 -2.55039 -0.03155 -3.08155 2.98844 -0.06156 0.02908 -3.10725 3.08751 -0.04882 -1.02019 2.19260 2.21973 -0.85066 -0.78803 2.23634 2.34713 -0.91169 -3.06813 0.07734 0.00247 -3.13525 3.07540 -0.08726 0.00206 3.12259 3.06830 -0.06284 0.04007 -3.09107 -3.04573 0.04615 -0.02330 3.06858 -0.00457 3.13924 3.13313 -0.00625 -0.00450 3.13248 -3.12485 0.01213 -3.07917 -0.98688 1.11460 1.10079 -3.09010 -0.98862 -1.07492 1.01736 3.11885 -0.02592 3.12723 3.10503 -0.02501 -0.00761 3.12464 -3.09962 0.03263 0.00210 -3.13721 3.14147 0.00216 0.00240 -3.14148 -3.13456 0.00475 -0.00526 -3.13122 3.12475 -0.00121 0.02200 -3.13521 -3.11021 0.01576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.003409 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 11 16 12 14 21 14 15 9 11 15 8 12 14 31 9 32 33 34 35 11 12 13 16 17 18 36 19 20 22 23 24 37 25 38 29 39 40 27 41 28 42 26 43 26 44 45 30 46 30 47 48 49 50 51 1.8138 1.7941 1.2645 1.3888 1.4989 1.2511 1.2688 1.5054 1.4169 1.4211 1.5483 1.5519 1.5284 1.1057 1.5384 1.1051 1.1039 1.1008 1.1059 1.4128 1.4851 1.4697 1.3842 1.4932 1.5021 1.0892 1.4205 1.4227 1.4197 1.4189 1.4112 1.0921 1.4121 1.0962 1.5307 1.1044 1.1016 1.4101 1.0949 1.4121 1.0948 1.4146 1.0957 1.4136 1.0959 1.0959 1.4154 1.0952 1.4139 1.0952 1.1061 1.103 1.1024 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 14 9 9 11 8 8 8 12 12 14 7 7 7 9 9 32 6 6 6 8 8 34 11 11 12 1 1 6 2 2 7 10 10 16 3 3 4 5 5 6 1 1 13 13 13 19 15 15 22 17 17 24 17 17 25 3 3 3 29 29 39 18 18 27 18 18 28 19 19 26 20 20 26 24 24 25 22 22 30 23 23 30 21 21 21 48 48 49 27 27 28 1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 16 21 11 15 15 12 14 31 14 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 13 13 6 10 10 7 10 10 16 17 17 4 7 7 6 18 18 13 36 36 19 20 20 22 23 23 24 37 37 25 38 38 29 39 40 39 40 40 27 41 41 28 42 42 26 43 43 26 44 44 25 45 45 30 46 46 30 47 47 48 49 50 49 50 50 28 51 51 89.0587 116.6441 116.1342 120.8321 120.9216 110.0238 111.0187 109.8663 109.5376 107.8691 108.4549 111.6842 108.9547 109.1888 108.8752 111.3427 106.6407 115.0975 107.7838 105.9137 110.2652 109.6382 107.8335 123.2789 112.8896 123.4388 121.7318 111.9116 126.0427 120.0105 123.4203 116.5555 111.6494 128.1353 120.0121 124.3858 109.6957 125.9183 120.7515 120.405 118.8422 114.4617 118.4608 127.077 122.5829 118.7953 118.5004 117.6847 122.578 119.3998 120.5245 119.5 119.9752 120.9457 119.089 119.9542 110.0728 108.44 103.524 111.692 112.3936 110.3497 120.2609 118.9857 120.7507 120.2025 120.003 119.7336 120.5258 119.4554 120.0187 120.0306 119.777 120.1919 119.4723 120.258 120.2696 120.1186 119.8037 120.0744 120.1473 119.7173 120.1332 109.6315 110.8853 110.7619 108.5796 108.5089 108.4083 119.8307 120.0944 120.0688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 21 21 14 14 14 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 14 14 14 31 31 31 8 8 14 14 31 31 8 8 12 12 31 31 7 7 7 32 32 32 33 33 33 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 16 16 5 5 6 6 13 13 20 20 13 13 19 19 15 15 23 23 15 15 22 22 17 17 37 37 17 17 38 38 3 3 3 39 39 39 40 40 40 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44 22 22 46 46 23 23 47 1 1 1 1 3 3 3 3 3 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 11 11 16 16 14 14 21 21 21 9 9 9 9 9 9 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 29 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 6 10 13 36 4 7 29 39 40 8 34 35 8 34 35 1 10 1 10 5 18 5 18 9 32 33 9 32 33 9 32 33 2 10 2 10 2 10 3 4 3 4 3 4 6 34 35 6 34 35 6 34 35 1 6 1 6 2 7 2 7 16 17 16 17 1 36 1 36 19 20 19 20 22 23 22 23 24 37 24 37 25 38 25 38 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 48 49 50 48 49 50 48 49 50 30 46 30 46 30 47 30 47 25 45 25 45 24 45 24 45 28 51 28 51 27 51 27 173.7636 -0.1683 -0.9156 178.8462 -8.0241 172.1284 -83.9372 38.5193 155.7274 -82.2446 154.2576 39.0507 114.1301 -9.3676 -124.5745 -147.4797 25.5537 16.1298 -170.8368 156.8192 -22.7801 -6.0215 174.3791 46.4966 -73.8127 170.0755 167.9192 47.6099 -68.5019 -72.1192 167.5715 51.4597 98.3482 -82.9552 -23.9548 154.7417 -141.8159 36.8806 165.1629 -14.6816 -73.1299 107.0256 44.3647 -135.4798 40.881 163.0527 -78.3681 161.2368 -76.5914 41.9877 -81.4715 40.7002 159.2794 -171.8771 14.507 1.1438 -172.4722 -155.194 26.1583 32.5151 -146.1325 -1.8324 -176.5815 171.1756 -3.5736 1.7162 -178.0213 176.9477 -2.7898 -58.4221 125.6463 127.2152 -48.7163 -45.1534 128.1283 134.4474 -52.2709 -175.8023 4.4307 0.1407 -179.6263 176.2167 -4.9892 0.1173 178.9114 175.8036 -3.5981 2.3007 -177.101 -174.5137 2.6418 -1.3428 175.8127 -0.2596 179.87 179.5063 -0.3642 -0.258 179.4804 -179.0417 0.6967 -176.426 -56.5463 63.8596 63.0573 -177.0629 -56.6571 -61.601 58.2787 178.6845 -1.4853 179.1755 177.9057 -1.4334 -0.4302 179.0334 -177.5935 1.8702 0.118 -179.7529 179.9877 0.1168 0.1388 -179.9903 -179.5985 0.2723 -0.3027 -179.4087 179.0346 -0.0713 1.2597 -179.6341 -178.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.32609999999966 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2391830 0.0942534 0.0726276 -14.07182 -10.02824 -10.02278 -10.00317 -9.97283 -9.96234 -9.95283 -9.93821 -9.92971 -9.92866 -9.92741 -9.92530 -9.92471 -9.92436 -9.92216 -9.91690 -9.91528 -9.90682 -9.90349 -9.89638 -9.89592 -9.89559 -9.89414 -9.89014 -9.88337 -7.71954 -5.74148 -5.73551 -5.73117 -1.03067 -1.01171 -0.99730 -0.94910 -0.89991 -0.82420 -0.80788 -0.77761 -0.76230 -0.72278 -0.71132 -0.70525 -0.70258 -0.69829 -0.67177 -0.66950 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.9606 -1.7450 0.0291 3.4367 -151.7068 -185.3514 -177.3960 5.0495 -12.0645 -15.0085 19.7780 -13.8667 -5.9113 5.0495 -12.0645 -15.0085 23.0335 -70.3317 -42.7176 -86.3918 -33.2835 -52.1554 -41.1486 17.8482 -14.4827 -49.3107 -10791.3687 -5569.2053 -1300.4753 -1204.9903 536.8161 -1347.1971 -390.7994 823.0682 -204.0152 -3020.4816 -2125.1642 -1187.9051 -268.1208 177.2789 -466.1984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.32609999999966 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2254429 0.0937519 0.0711312 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= 330 330 330 330 330 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 25651 NPrTT= 130997 LenC2= 20825 LenP2D= 62486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.48D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 329 329 329 329 329 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1678.49277440169 -1678.34896769133 0.143806710357 -1678.86113253770 -0.512164846373 -1678.80431762547 0.056814912236 -1679.04565957956 -0.241341954096 -1679.08612390846 -0.040464328899 -1679.08845141901 -0.002327510543 -1679.08887439781 -0.000422978805 -1679.08897678889 -0.000102391083 -1679.08898458472 -0.000007795828 -1679.08917433074 -0.000189746022 -1679.08918740262 -0.000013071874 -1679.08917988886 0.000007513759 -1679.08918861820 -0.000008729339 -1679.08918893478 -0.000000316579 -1679.08918893665 -0.000000001873 -1679.08918893687 -0.000000000221 -1679.08918893698 -0.000000000110 -1679.08918893698 -0.000000000003 -1679.08918894 19 1.673571401381e+03 -9.961026303240e+03 3.594368428146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 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. 1.16478255e+00 -6.86520963e-01 1.14624000e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 8 7 6 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 -0.007672176 0.041997070 0.023310870 -0.050921943 -0.024562634 -0.057184314 -0.007006018 0.012539613 0.013176759 0.028428592 -0.034905506 -0.050999353 0.017660654 0.051097562 0.028424302 0.007959571 -0.003569440 -0.003769934 0.004295017 -0.002113984 0.016356454 0.015197410 -0.004515360 -0.007694643 0.004110437 0.002531087 -0.007823187 -0.012848753 0.001144301 -0.003848923 0.016852150 -0.003175907 -0.001608064 0.050589000 0.013575051 0.048547470 -0.012017118 -0.016618428 -0.011640648 -0.017463396 0.030344526 0.042175755 0.006373330 -0.048872074 -0.034983858 -0.009508444 -0.003846817 0.003184558 0.007916452 0.003631663 0.002023203 -0.010270279 0.000400243 0.001702237 0.001428322 -0.000237116 -0.011676353 -0.000036255 0.002370762 0.005454663 -0.000979107 -0.004248454 0.010285290 -0.002502921 0.007250557 -0.003449042 -0.001720322 -0.005431799 0.004535947 -0.003610994 -0.002605611 -0.008267450 -0.004798738 -0.000413007 0.008927651 -0.009849889 -0.004579174 0.000625577 0.003737794 0.006986086 -0.008051347 0.006827254 -0.007528504 0.005107107 -0.005706347 0.001270404 -0.010291026 0.011303598 -0.001926618 -0.003418192 -0.002161107 -0.002257053 -0.013269885 -0.004584754 0.004729310 0.003638533 0.000181377 0.002207823 -0.001737390 -0.007084653 0.001770158 0.006327811 0.002484203 -0.000097036 0.006111979 -0.005002505 0.005286093 0.004359487 -0.001456354 0.001133348 0.001195689 0.003092187 0.001139419 0.003559129 -0.001391801 -0.002534100 -0.000156054 -0.001294534 -0.006432627 -0.003763356 -0.002042310 0.001752505 -0.000753048 -0.001613900 -0.002047551 0.002702667 -0.002242743 -0.001162691 -0.004095208 -0.002553761 -0.000710046 0.004711381 -0.005107101 -0.002315650 0.000306356 0.001368105 0.001911578 -0.002606840 0.002136446 -0.002491564 0.001621411 -0.002466494 -0.006251025 0.001222705 -0.001603982 0.001764292 0.003510149 0.002343563 -0.000926344 -0.000983496 0.003233237 -0.000457332 -0.001033525 0.057184314 0.014793301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.12980672192 -1679.12982318087 -0.000016458956 -1679.12982240472 0.000000776154 -1679.12982339089 -0.000000986173 -1679.12982345986 -0.000000068970 -1679.12982347741 -0.000000017544 -1679.12982347807 -0.000000000666 -1679.12982347822 -0.000000000150 -1679.12982347824 -0.000000000023 -1679.12982348 9 1.671797014319e+03 -9.872878230388e+03 3.551378792390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -88.130512 -18.804491 -18.765252 -18.762650 -18.760005 -14.079056 -10.031654 -10.027158 -10.001199 -9.990765 -9.962462 -9.953750 -9.942923 -9.935262 -9.933570 -9.933033 -9.930441 -9.929829 -9.929191 -9.929154 -9.927700 -9.925552 -9.922885 -9.917051 -9.902758 -9.902496 -9.902154 -9.899975 -9.898491 -9.885782 -7.730933 -5.752954 -5.747852 -5.742673 -1.007856 -0.980280 -0.957064 -0.931421 -0.896557 -0.814031 -0.800086 -0.771997 -0.759082 -0.718511 -0.707097 -0.702622 -0.698264 -0.695826 -0.670012 -0.668154 -0.649274 -0.608605 -0.598953 -0.583989 -0.572216 -0.560642 -0.547362 -0.541843 -0.537341 -0.508347 -0.492232 -0.490523 -0.486389 -0.464600 -0.458701 -0.457071 -0.446003 -0.432945 -0.429975 -0.420102 -0.416674 -0.412273 -0.406695 -0.404467 -0.397135 -0.395720 -0.391523 -0.388127 -0.378045 -0.376584 -0.372890 -0.366964 -0.362320 -0.358093 -0.352031 -0.348713 -0.345609 -0.337658 -0.336386 -0.331885 -0.329167 -0.324544 -0.321486 -0.318282 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0.408909 0.412522 0.414872 0.415666 0.426365 0.430071 0.433657 0.437440 0.443264 0.444678 0.450229 0.457922 0.461748 0.463431 0.475491 0.478288 0.483230 0.494285 0.502353 0.505386 0.511618 0.516898 0.522442 0.528075 0.531949 0.538853 0.550759 0.553335 0.568724 0.582926 0.588483 0.595229 0.605524 0.610131 0.614589 0.617806 0.623533 0.638838 0.645286 0.660937 0.662613 0.668110 0.673967 0.687747 0.692656 0.704661 0.715435 0.729370 0.735677 0.747886 0.759521 0.769822 0.790459 0.800579 0.813691 0.839249 0.845021 0.855382 0.860184 0.877901 0.883934 0.896556 0.900558 0.910472 0.915134 0.919003 0.930454 0.938177 0.947098 0.949780 0.950237 0.955335 0.971962 0.977273 0.987574 1.001173 1.018973 1.030115 1.043424 1.044977 1.049954 1.081941 1.084706 1.086152 1.096067 1.105016 1.119055 1.121873 1.132990 1.139976 1.150432 1.160440 1.166717 1.176097 1.180554 1.206951 1.218013 1.223797 1.236739 1.248358 1.259850 1.288015 1.307044 1.318452 1.356081 1.365957 1.455761 1.504163 1.512110 1.562950 1.680140 1.689064 1.721258 1.767495 5.090910 5.144671 5.291907 7.470825 22.279176 22.329374 22.436156 22.483840 22.486005 22.497018 22.521082 22.534655 22.559243 22.565088 22.575439 22.597900 22.610565 22.621581 22.633633 22.646392 22.657112 22.657511 22.681576 22.687085 22.698827 22.756187 22.765045 22.784143 31.510293 41.517270 41.534754 41.549164 41.561800 191.736715 121.095899 29.115532 29.116830 29.116890 29.116291 22.045828 15.956111 15.955914 15.954534 15.954900 15.957661 15.959591 15.953324 15.954098 15.952753 15.954281 15.953788 15.956007 15.954082 15.956225 15.955854 15.952931 15.956396 15.954234 15.955971 15.954581 15.955967 15.955689 15.954446 15.956761 18.393640 17.455391 17.461947 17.471348 2.482274 2.413592 2.621198 2.814097 2.092963 1.689867 1.520451 1.524763 1.552342 1.606609 1.758273 1.748480 1.610171 1.639018 1.596725 1.623173 1.758231 1.764021 1.587797 1.643748 1.491185 1.571387 1.586138 1.524025 1.486318 1.291178 1.630489 1.487265 1.306875 1.325255 1.247904 1.296458 1.415891 1.367375 1.339206 1.443631 1.548832 1.416929 1.516586 1.760376 1.389760 1.260983 1.527703 1.566335 1.785823 1.534910 1.580283 1.264685 1.443289 1.660063 1.448125 1.312368 1.356034 1.347375 1.380144 1.652790 1.535744 1.520300 1.402651 1.461778 1.254421 1.644618 1.595856 1.368818 1.842815 1.694348 1.864413 1.882489 1.154200 1.607701 2.305411 2.114793 1.578946 1.452460 2.087385 1.601898 1.969710 1.801475 1.397562 1.784339 2.070936 1.855441 1.403646 1.825257 2.214500 1.809879 2.139153 2.216975 1.411463 1.724536 1.293564 1.903577 1.267388 1.410276 1.526563 1.205137 1.266158 1.198711 1.389660 1.265911 1.472856 1.232088 1.288554 1.608382 1.195602 1.562129 1.154202 1.703238 1.621114 1.425815 1.424152 1.256584 1.375374 1.191972 1.423628 1.332518 1.394446 1.418177 1.371615 1.251451 1.504967 1.374801 1.397667 1.487214 1.453546 1.412192 1.703636 1.506872 1.509347 1.554645 1.544218 1.398679 1.255716 1.501454 1.309914 1.340712 1.518979 1.656202 1.850516 1.915044 1.474523 1.631154 1.634241 1.811297 1.548709 1.644703 1.702039 1.835639 1.547347 1.685272 1.995717 1.940463 1.524156 1.744074 1.962780 1.636336 1.960027 1.671173 2.091219 1.736867 1.516681 1.769749 1.753528 1.829314 1.820007 1.739510 1.798905 2.365736 1.964199 1.914897 1.962299 2.289287 2.022020 2.096228 2.170690 2.280577 2.250505 2.168872 2.189571 2.072569 2.211305 2.132244 2.147997 2.259491 2.234408 2.033181 2.196856 2.102469 2.056515 2.459013 2.643194 2.285023 2.383184 2.458946 1.963418 2.155270 2.190607 2.264774 2.077062 2.021532 3.173710 2.441119 2.035799 2.154984 2.616796 2.435309 2.718021 2.349232 2.257528 2.354779 2.186216 2.286593 2.448323 2.520049 2.449851 2.393725 2.657790 2.402048 2.412925 2.342617 2.539082 2.561823 2.521719 2.657789 2.661370 2.606979 2.615229 2.713921 2.805845 2.931802 2.815732 2.815945 2.954106 2.845093 2.791917 2.927164 2.839825 2.849781 2.805131 2.874228 2.877113 2.918675 2.936605 2.972481 2.905683 2.751333 2.969140 2.957636 2.991035 2.711279 2.806950 2.789452 2.717498 2.814970 2.707932 2.882511 2.737575 2.814979 2.868613 2.695919 2.942835 2.870315 2.772278 2.959436 3.119238 2.799520 2.773612 2.841304 2.954092 2.797048 2.961758 2.828175 2.870983 2.960947 3.054927 2.998346 3.310480 3.787727 5.142328 5.066559 5.196332 5.338329 13.835117 13.875845 13.864824 29.814640 57.408860 57.408446 57.407742 57.405054 57.408545 57.405902 57.408372 57.405956 57.407195 57.404373 57.406482 57.401662 57.396765 57.383907 57.393002 57.399322 57.398138 57.399311 57.393662 57.391263 57.398119 57.382051 57.389551 57.380081 80.070282 105.849152 105.844579 105.841133 105.841565 495.336466 1.671797014319D+03 PT16334.700S 2018-04-20T05:19:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74114 1.22718 0.97987 1.00476 1.11196 0.83202 1.79391 1.79909 1.80137 0.21075 0.21019 0.21006 0.65108 0.71523 0.74053 0.36552 0.50788 0.66616 1.13245 0.85916 0.97410 0.85845 1.09334 1.28987 1.02242 0.28769 0.38864 0.24994 1.13235 0.85930 0.94907 0.88449 1.15562 1.09745 1.18824 0.33317 0.27431 0.37694 1.13244 0.85922 0.97341 0.83251 1.12483 1.20276 1.08659 0.36984 0.32153 0.29417 1.13248 0.85915 0.97216 0.86508 1.27055 1.08982 1.04637 0.39080 0.28487 0.31547 1.15920 0.83095 0.82270 0.73451 0.97182 1.04192 1.06789 0.06431 0.20043 0.26886 1.17425 0.81387 0.72246 0.64749 0.87676 0.85867 0.92735 0.02408 0.05928 0.17307 1.17426 0.81418 0.72209 0.64059 0.86375 0.88688 0.92185 0.12509 0.10184 0.18406 1.17431 0.81415 0.72934 0.68442 0.97327 0.80947 0.85001 0.23668 0.05632 0.12158 1.17418 0.81375 0.74021 0.37523 0.89892 0.89287 0.87841 -0.06528 -0.11372 0.14511 1.17421 0.81389 0.72949 0.71182 0.87075 0.89575 0.86666 0.06093 0.06556 0.22668 1.17452 0.81351 0.79019 0.34945 0.81028 0.90241 0.79095 0.08884 0.09808 0.10277 1.17430 0.81378 0.75212 0.41263 0.89996 0.88763 0.84096 -0.16977 -0.12377 0.12474 1.17453 0.81379 0.80157 0.23129 0.77249 0.91727 0.78741 0.09939 0.08841 0.11288 1.17442 0.81387 0.79093 0.26056 0.91108 0.81895 0.80021 -0.00161 0.11674 0.14148 1.17425 0.81395 0.73806 0.77300 0.88234 0.91750 0.86992 0.16389 0.17749 0.30035 1.17430 0.81377 0.75241 0.46163 0.88646 0.80816 0.93231 -0.06457 0.16620 -0.25264 1.17428 0.81383 0.75236 0.43124 0.89194 0.87921 0.86529 -0.07462 -0.02036 0.01017 1.17437 0.81392 0.75507 0.54922 0.90490 0.77594 0.94380 0.07473 0.20260 0.18367 1.17436 0.81395 0.75207 0.54902 0.90352 0.79324 0.93115 0.11458 0.21781 0.18075 1.17442 0.81418 0.75311 0.59283 0.90682 0.72415 0.95696 0.10658 0.08074 0.14854 1.17437 0.81398 0.75353 0.55166 0.91797 0.86141 0.84590 0.10587 0.20056 0.16619 1.17436 0.81397 0.75356 0.53778 0.91367 0.85437 0.86089 0.05893 0.18555 0.22314 1.17438 0.81410 0.75440 0.51736 0.90231 0.78671 0.93492 0.06106 0.22989 0.08673 1.17438 0.81411 0.75438 0.51263 0.89946 0.78800 0.93632 0.05747 0.20129 0.09835 1.17439 0.81413 0.75503 0.52132 0.91287 0.79012 0.91777 0.16770 0.22733 -0.03120 1.17439 0.81412 0.75677 0.51061 0.90610 0.85721 0.85648 0.01534 0.13952 0.19005 1.17439 0.81412 0.75657 0.50812 0.91274 0.86106 0.84673 0.05731 0.17691 0.11711 1.17419 0.81438 0.72782 0.67257 0.89848 0.93587 0.90290 0.16484 0.22021 0.17261 1.17440 0.81414 0.75708 0.52474 0.93017 0.84543 0.84127 0.15281 0.08553 0.10433 0.49975 0.20878 0.50078 0.22688 0.51245 0.26580 0.50617 0.23969 0.50706 0.23453 0.51262 0.19292 0.51206 0.21284 0.51919 0.23149 0.51189 0.26276 0.51503 0.26589 0.51567 0.22773 0.51726 0.23661 0.51978 0.24736 0.52016 0.25212 0.52012 0.24923 0.51748 0.24278 0.51769 0.24257 0.51132 0.27049 0.50771 0.24676 0.50895 0.23599 0.51741 0.24396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O N C 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 0.431300 -0.156066 -0.250938 -0.197319 -0.226748 -0.162586 -0.277275 -0.434585 -0.449551 0.260322 -0.415746 0.079002 0.387425 0.200965 0.173385 -0.810756 0.321964 0.276673 -0.378206 -0.430450 -0.258331 -0.391417 -0.376217 -0.261857 -0.236394 -0.249454 -0.220596 -0.225046 -0.683871 -0.229888 0.291473 0.272339 0.221750 0.254139 0.258415 0.294457 0.275096 0.249324 0.225350 0.219078 0.256597 0.246125 0.232862 0.227721 0.230652 0.239740 0.239737 0.218186 0.245531 0.255063 0.238624 0.00000 -14.07906 -10.03165 -10.02716 -10.00120 -9.99076 -9.96246 -9.95375 -9.94292 -9.93526 -9.93357 -9.93303 -9.93044 -9.92983 -9.92919 -9.92915 -9.92770 -9.92555 -9.92288 -9.91705 -9.90276 -9.90250 -9.90215 -9.89998 -9.89849 -9.88578 -7.73093 -5.75295 -5.74785 -5.74267 -1.00786 -0.98028 -0.95706 -0.93142 -0.89656 -0.81403 -0.80009 -0.77200 -0.75908 -0.71851 -0.70710 -0.70262 -0.69826 -0.69583 -0.67001 -0.66815 -0.64927 -0.60861 -0.59895 -0.58399 -0.57222 -0.56064 -0.54736 -0.54184 -0.53734 -0.50835 -0.49223 -0.49052 -0.48639 -0.46460 -0.45870 -0.45707 -0.44600 -0.43294 -0.42997 -0.42010 -0.41667 -0.41227 -0.40670 -0.40447 -0.39713 -0.39572 -0.39152 -0.38813 -0.37805 -0.37658 -0.37289 -0.36696 -0.36232 -0.35809 -0.35203 -0.34871 -0.34561 -0.33766 -0.33639 -0.33189 -0.32917 -0.32454 -0.32149 -0.31828 -0.31516 -0.31104 -0.29917 -0.29592 -0.29044 -0.27277 -0.25514 -0.25470 -0.24951 -0.24163 -0.23197 -0.22667 -0.22413 -0.21832 -0.20673 -0.19475 -0.10214 -0.08018 -0.06015 -0.05562 -0.04934 -0.03296 -0.03079 -0.02015 -0.00443 0.03494 0.04510 0.05368 0.06531 0.07088 0.08570 0.08916 0.09051 0.09936 0.10235 0.10420 0.10551 0.11055 0.11844 0.11928 0.12402 0.12491 0.12915 0.13536 0.13736 0.14213 0.14485 0.14925 0.15671 0.15950 0.16201 0.16830 0.17094 0.17491 0.18532 0.18809 0.19409 0.19657 0.20193 0.20597 0.21132 0.21296 0.21692 0.22046 0.22338 0.22945 0.23230 0.24555 0.24609 0.24904 0.25253 0.25513 0.26060 0.26666 0.27049 0.27333 0.27619 0.28515 0.29047 0.29656 0.29861 0.30133 0.30687 0.30943 0.31441 0.31678 0.31852 0.32605 0.33284 0.33462 0.33698 0.33926 0.34078 0.34947 0.35106 0.35980 0.35989 0.36479 0.36607 0.37402 0.37602 0.37884 0.37969 0.38466 0.38859 0.39430 0.39615 0.40305 0.40891 0.41252 0.41487 0.41567 0.42636 0.43007 0.43366 0.43744 0.44326 0.44468 0.45023 0.45792 0.46175 0.46343 0.47549 0.47829 0.48323 0.49428 0.50235 0.50539 0.51162 0.51690 0.52244 0.52807 0.53195 0.53885 0.55076 0.55333 0.56872 0.58293 0.58848 0.59523 0.60552 0.61013 0.61459 0.61781 0.62353 0.63884 0.64529 0.66094 0.66261 0.66811 0.67397 0.68775 0.69266 0.70466 0.71543 0.72937 0.73568 0.74789 0.75952 0.76982 0.79046 0.80058 0.81369 0.83925 0.84502 0.85538 0.86018 0.87790 0.88393 0.89656 0.90056 0.91047 0.91513 0.91900 0.93045 0.93818 0.94710 0.94978 0.95024 0.95533 0.97196 0.97727 0.98757 1.00117 1.01897 1.03012 1.04342 1.04498 1.04995 1.08194 1.08471 1.08615 1.09607 1.10502 1.11905 1.12187 1.13299 1.13998 1.15043 1.16044 1.16672 1.17610 1.18055 1.20695 1.21801 1.22380 1.23674 1.24836 1.25985 1.28802 1.30704 1.31845 1.35608 1.36596 1.45576 1.50416 1.51211 1.56295 1.68014 1.68906 1.72126 1.76750 5.09091 5.14467 5.29191 7.47083 22.27918 22.32937 22.43616 22.48384 22.48601 22.49702 22.52108 22.53465 22.55924 22.56509 22.57544 22.59790 22.61057 22.62158 22.63363 22.64639 22.65711 22.65751 22.68158 22.68708 22.69883 22.75619 22.76504 22.78414 31.51029 41.51727 41.53475 41.54916 41.56180 191.73671 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V -88.13051 -18.80449 -18.76525 -18.76265 -18.76000 -14.07906 -10.03165 -10.02716 -10.00120 -9.99076 -9.96246 -9.95375 -9.94292 -9.93526 -9.93357 -9.93303 -9.93044 -9.92983 -9.92919 -9.92915 -9.92770 -9.92555 -9.92288 -9.91705 -9.90276 -9.90250 -9.90215 -9.89998 -9.89849 -9.88578 -7.73093 -5.75295 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74113 1.22720 0.97976 1.00518 1.11148 0.84103 1.79271 1.79777 1.80263 0.21091 0.21058 0.20993 0.63559 0.69549 0.75521 0.35380 0.52144 0.70642 1.13254 0.85911 0.97597 0.87988 1.13867 1.24544 0.98091 0.28480 0.38179 0.31775 1.13241 0.85925 0.95208 0.90007 1.19161 1.07944 1.14173 0.40092 0.27425 0.32762 1.13253 0.85915 0.97640 0.85528 1.06402 1.21226 1.10072 0.37779 0.33885 0.31021 1.13255 0.85913 0.97551 0.87784 1.30554 1.02921 1.03290 0.42455 0.28130 0.31107 1.15923 0.83096 0.82107 0.74801 0.96075 1.09252 1.01210 0.06771 0.29022 0.18784 1.17426 0.81389 0.72263 0.65113 0.87931 0.85519 0.92335 0.05904 0.06337 0.15851 1.17427 0.81416 0.72519 0.63640 0.90020 0.86126 0.90756 0.17839 0.06173 0.17147 1.17433 0.81414 0.73198 0.68136 0.98465 0.87186 0.77406 0.26986 0.08168 0.09405 1.17428 0.81380 0.73908 0.45807 0.88481 0.88052 0.86097 -0.10024 -0.13481 0.15540 1.17436 0.81388 0.72689 0.76436 0.85070 0.86065 0.84738 0.04391 0.06705 0.24137 1.17460 0.81358 0.78490 0.39317 0.85382 0.87872 0.73187 0.04572 0.08462 0.13847 1.17435 0.81382 0.75135 0.43460 0.89708 0.87758 0.82559 -0.20775 -0.10588 0.12453 1.17463 0.81381 0.80094 0.26206 0.73815 0.90864 0.78373 0.14046 0.08375 0.07765 1.17451 0.81393 0.79002 0.28383 0.89034 0.80395 0.79687 0.06790 0.12428 0.12659 1.17437 0.81397 0.73818 0.79935 0.84539 0.90646 0.86127 0.18120 0.17601 0.29490 1.17435 0.81383 0.75124 0.47527 0.87356 0.80294 0.92387 -0.07108 0.16852 -0.22706 1.17433 0.81387 0.75092 0.46410 0.88202 0.92360 0.80591 -0.03465 -0.20383 0.19292 1.17442 0.81396 0.75797 0.54410 0.90302 0.76271 0.93610 0.06273 0.20600 0.18636 1.17440 0.81397 0.75213 0.56407 0.90296 0.78192 0.92239 0.10061 0.22942 0.17084 1.17445 0.81417 0.75171 0.60858 0.91134 0.69003 0.96941 0.08855 0.08182 0.17043 1.17441 0.81400 0.75509 0.56408 0.90251 0.93755 0.76368 0.06672 0.19029 0.20125 1.17439 0.81397 0.75432 0.54594 0.91576 0.91513 0.78003 0.07089 0.11952 0.23690 1.17441 0.81414 0.75462 0.52413 0.90059 0.77804 0.92812 0.05154 0.23552 0.08324 1.17441 0.81415 0.75405 0.52413 0.89821 0.77828 0.92986 0.05086 0.21397 0.09600 1.17443 0.81416 0.75543 0.53476 0.91450 0.77638 0.90935 0.15885 0.23163 -0.02661 1.17442 0.81414 0.75613 0.52778 0.90649 0.92538 0.77288 0.05886 0.05594 0.22947 1.17441 0.81414 0.75580 0.52266 0.90112 0.93357 0.77102 0.01682 0.13525 0.20768 1.17422 0.81440 0.72803 0.67652 0.86606 0.92649 0.92764 0.12491 0.20151 0.21856 1.17444 0.81415 0.75795 0.53752 0.92577 0.90715 0.76355 0.15145 -0.01999 0.21495 0.50808 0.20058 0.50687 0.22298 0.51492 0.25200 0.51250 0.22047 0.51216 0.21277 0.50716 0.20674 0.51427 0.22699 0.51574 0.23963 0.51067 0.25768 0.51608 0.26257 0.51235 0.22366 0.51628 0.24418 0.51627 0.25656 0.51629 0.25907 0.51616 0.25641 0.51490 0.24843 0.51499 0.24702 0.50719 0.28341 0.50760 0.25437 0.50768 0.23579 0.51494 0.24832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O N C 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 0.401732 -0.196860 -0.259388 -0.227196 -0.229604 -0.170414 -0.300689 -0.430626 -0.477969 0.268111 -0.390536 0.100526 0.414740 0.216203 0.127783 -0.791110 0.314559 0.230812 -0.347360 -0.412702 -0.260496 -0.369574 -0.326846 -0.244354 -0.233928 -0.242871 -0.221488 -0.232472 -0.658342 -0.226916 0.291340 0.270150 0.233082 0.267024 0.275066 0.286101 0.258735 0.244633 0.231651 0.221342 0.263989 0.239537 0.227176 0.224644 0.227430 0.236668 0.237991 0.209404 0.238035 0.256536 0.236741 0.00000 9.80619992e-01 -2.76169717e-01 -1.61847174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4925 -0.7020 -0.4114 2.6219 -151.7748 -181.5652 -180.6623 2.5587 -14.5460 -15.3541 19.5593 -10.2311 -9.3282 2.5587 -14.5460 -15.3541 27.4579 -54.5256 -46.8331 -49.2128 -11.0193 -58.5549 -67.8688 7.6864 7.5580 -39.3604 -11095.5165 -5338.1123 -1222.7489 -795.8087 406.3753 -978.7810 -444.2706 826.3724 -190.7866 -3008.0809 -2325.2698 -1206.5847 -203.1817 176.0373 -419.2790 0 -1679.1298235 7.208E-9 2.489E-5 14.541881,-7.6065955,-6.9352855,1.9023615,-10.8146103,-11.4153904 C01 [X(C24H21N1O4S1)] 0.98062 -0.2761697 -0.1618472 @ -0.000002590 -0.000034841 0.000049351 -0.000011141 0.000003765 -0.000004254 -0.000009057 0.000001768 -0.000085141 -0.000008168 -0.000010139 -0.000032312 -0.000011530 0.000016925 0.000023929 0.000023487 0.000016124 0.000051444 -0.000037846 0.000109297 0.000002552 -0.000024822 0.000032126 -0.000013681 -0.000046574 -0.000064794 0.000023536 0.000031825 -0.000020267 0.000025980 0.000017812 -0.000004619 -0.000044467 0.000094400 -0.000019608 -0.000044621 0.000007608 0.000021074 0.000053480 0.000006049 -0.000042455 0.000089693 -0.000057280 0.000007563 -0.000045360 -0.000003675 0.000028996 -0.000058669 -0.000013865 -0.000016091 -0.000033674 0.000017321 -0.000051139 0.000014778 -0.000000047 0.000004820 0.000044033 -0.000013686 -0.000004021 0.000010113 0.000002515 0.000003433 0.000028587 0.000000749 -0.000004989 -0.000004279 0.000015237 0.000006095 -0.000017754 -0.000004555 0.000003700 0.000027417 0.000011185 0.000012090 -0.000000087 0.000008889 0.000008197 -0.000006496 -0.000002786 -0.000013561 -0.000001034 -0.000020639 0.000007110 0.000003130 0.000022874 0.000010402 0.000004981 -0.000006831 0.000010024 -0.000007876 0.000007532 0.000002621 0.000023055 0.000015881 -0.000000069 -0.000031709 -0.000017829 0.000016445 -0.000007102 0.000026543 -0.000013547 -0.000026760 -0.000003388 -0.000024985 0.000008067 0.000006153 0.000003585 0.000000741 -0.000008014 0.000006226 -0.000002126 0.000003939 -0.000001645 0.000001048 -0.000005490 0.000004302 -0.000005813 -0.000002804 -0.000021596 -0.000003334 0.000001791 -0.000002179 -0.000002791 -0.000002427 -0.000002718 -0.000006383 0.000001328 0.000007559 0.000004043 0.000002900 -0.000002209 0.000002373 0.000003448 -0.000000605 0.000007599 -0.000003583 -0.000000652 -0.000002458 -0.000003279 -0.000000936 -0.000004510 -0.000000176 0.000003656 0.000001539 -0.000004211 0.000007038 -0.000000353 -0.000001617 0.000003976 -0.000004294 -0.000001558 -0.000001250 -0.000004129 398.32609999999966 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000299298 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.32609999999966 0 1 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20733.inp" -scrdir="/scratch/" chk=000299298-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 000299298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 32 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000050 0.077658 0.024233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.111045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2970.5725891439 350 816 350 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C24H21NO4S 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 0 398.32609999999966 AuxInfo=1/0/N:29,21,26,30,24,25,27,28,19,20,22,23,8,9,16,17,18,7,13,10,12,15,11,14,6,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,28.1/rA:51SO1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s8;;s1s6s10;s2s7s10;s10;s3s4s7;s5s6;s1s13;s13;s15;s17;s17;s3;s18;s18;s19;s20;s24s25;s22;s23;s21;s27s28;s7;s8;s8;s9;s9;s16;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2254429 0.0937519 0.0711312 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= 25651 NPrTT= 130997 LenC2= 20825 LenP2D= 62486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.48D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 329 329 329 329 329 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1678.51824665467 -1677.50049525973 1.017751394939 -1678.49312416024 -0.992628900503 -1679.01112912658 -0.518004966342 -1679.05494804744 -0.043818920861 -1679.12354182303 -0.068593775593 -1679.12902078100 -0.005478957965 -1679.12951457839 -0.000493797392 -1679.12974668924 -0.000232110846 -1679.12979598065 -0.000049291413 -1679.12980878155 -0.000012800902 -1679.12982123185 -0.000012450299 -1679.12981995000 0.000001281855 -1679.12983434321 -0.000014393219 -1679.12982713991 0.000007203307 -1679.12983510039 -0.000007960478 -1679.12983540804 -0.000000307654 -1679.12983541360 -0.000000005563 -1679.12983541433 -0.000000000730 -1679.12983541450 -0.000000000162 -1679.12983541439 0.000000000103 -1679.12983541 21 1.671797010696e+03 -9.872878629078e+03 3.551379193824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 939524096 MDV= 939272659 LenX= 939272659 LenY= 939149718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 1.01D+03 1.65D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 2.93D+02 2.30D+00. 153 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 8.90D-01 7.54D-02. 153 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 7.53D-04 1.98D-03. 128 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 1.78D-07 2.73D-05. 18 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 1.63D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 4.00D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 761 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.561 7.124 276.761 3.977 21.014 190.034 782.412 -24.928 563.575 -14.072 100.869 399.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11904.300S 2018-04-20T06:09:03.000+02:00 -88.13049 -18.80449 -18.76525 -18.76265 -18.75998 -14.07905 -10.03166 -10.02716 -10.00119 -9.99075 -9.96246 -9.95375 -9.94293 -9.93526 -9.93355 -9.93304 -9.93043 -9.92984 -9.92920 -9.92916 -9.92771 -9.92554 -9.92289 -9.91706 -9.90277 -9.90250 -9.90216 -9.89998 -9.89849 -9.88579 -7.73091 -5.75293 -5.74783 -5.74265 -1.00786 -0.98028 -0.95705 -0.93142 -0.89656 -0.81403 -0.80010 -0.77200 -0.75908 -0.71851 -0.70709 -0.70262 -0.69827 -0.69582 -0.67001 -0.66815 -0.64927 -0.60860 -0.59895 -0.58399 -0.57222 -0.56064 -0.54736 -0.54184 -0.53734 -0.50835 -0.49223 -0.49052 -0.48639 -0.46460 -0.45870 -0.45707 -0.44600 -0.43294 -0.42998 -0.42010 -0.41668 -0.41227 -0.40669 -0.40447 -0.39713 -0.39572 -0.39152 -0.38813 -0.37804 -0.37658 -0.37288 -0.36696 -0.36232 -0.35809 -0.35203 -0.34871 -0.34561 -0.33766 -0.33639 -0.33188 -0.32916 -0.32454 -0.32149 -0.31828 -0.31516 -0.31104 -0.29917 -0.29592 -0.29044 -0.27277 -0.25514 -0.25471 -0.24952 -0.24162 -0.23196 -0.22666 -0.22413 -0.21832 -0.20671 -0.19474 -0.10213 -0.08017 -0.06016 -0.05562 -0.04934 -0.03296 -0.03079 -0.02015 -0.00442 0.03495 0.04511 0.05368 0.06531 0.07087 0.08572 0.08916 0.09051 0.09935 0.10235 0.10419 0.10551 0.11055 0.11845 0.11928 0.12403 0.12490 0.12916 0.13537 0.13736 0.14214 0.14485 0.14925 0.15671 0.15951 0.16201 0.16830 0.17094 0.17491 0.18532 0.18811 0.19410 0.19659 0.20193 0.20598 0.21134 0.21297 0.21691 0.22046 0.22339 0.22945 0.23231 0.24556 0.24609 0.24905 0.25253 0.25513 0.26063 0.26667 0.27050 0.27334 0.27617 0.28515 0.29047 0.29656 0.29855 0.30133 0.30688 0.30950 0.31439 0.31675 0.31854 0.32605 0.33285 0.33460 0.33699 0.33927 0.34080 0.34947 0.35105 0.35979 0.35990 0.36478 0.36605 0.37399 0.37600 0.37880 0.37967 0.38465 0.38857 0.39427 0.39616 0.40307 0.40890 0.41251 0.41489 0.41566 0.42637 0.43008 0.43364 0.43743 0.44329 0.44468 0.45023 0.45795 0.46179 0.46343 0.47549 0.47829 0.48324 0.49430 0.50237 0.50542 0.51164 0.51689 0.52243 0.52810 0.53196 0.53886 0.55076 0.55339 0.56873 0.58292 0.58846 0.59522 0.60552 0.61011 0.61460 0.61778 0.62351 0.63886 0.64529 0.66092 0.66263 0.66810 0.67397 0.68775 0.69265 0.70467 0.71540 0.72939 0.73567 0.74788 0.75952 0.76982 0.79048 0.80060 0.81369 0.83926 0.84502 0.85542 0.86016 0.87792 0.88393 0.89655 0.90057 0.91049 0.91514 0.91902 0.93045 0.93819 0.94710 0.94978 0.95024 0.95537 0.97200 0.97727 0.98760 1.00121 1.01902 1.03013 1.04346 1.04498 1.04997 1.08196 1.08472 1.08616 1.09609 1.10502 1.11905 1.12186 1.13302 1.13999 1.15046 1.16045 1.16672 1.17616 1.18056 1.20700 1.21807 1.22380 1.23674 1.24835 1.25983 1.28802 1.30705 1.31846 1.35608 1.36597 1.45575 1.50414 1.51211 1.56293 1.68014 1.68905 1.72125 1.76750 5.09094 5.14468 5.29191 7.47085 22.27917 22.32937 22.43615 22.48384 22.48600 22.49701 22.52108 22.53465 22.55924 22.56509 22.57544 22.59790 22.61057 22.62157 22.63363 22.64639 22.65711 22.65751 22.68157 22.68708 22.69883 22.75618 22.76506 22.78414 31.51030 41.51727 41.53475 41.54916 41.56182 191.73674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O N C 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 0.401402 -0.196883 -0.259391 -0.227197 -0.229614 -0.170407 -0.300704 -0.430544 -0.478151 0.268172 -0.390364 0.100637 0.414639 0.216220 0.127837 -0.790985 0.314451 0.230868 -0.347360 -0.412686 -0.260518 -0.369600 -0.326873 -0.244337 -0.233866 -0.242907 -0.221550 -0.232595 -0.658425 -0.226799 0.291297 0.270142 0.233080 0.267015 0.275120 0.286089 0.258773 0.244680 0.231657 0.221353 0.264028 0.239526 0.227195 0.224621 0.227456 0.236698 0.238050 0.209418 0.238065 0.256571 0.236693 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 30 S O O O O N C C C C C C C C C C C C C C C C C C C C C C C C 0.401402 -0.196883 -0.259391 -0.227197 -0.229614 -0.170407 -0.009407 0.072678 0.063984 0.268172 -0.390364 0.100637 0.414639 0.216220 0.127837 -0.504895 0.314451 0.230868 -0.088588 -0.168007 0.192493 -0.105572 -0.087346 -0.017142 -0.009244 -0.015451 0.015149 0.005455 0.045628 0.009894 0.00000 8.71430192e-01 5.49594966e-01 -5.27549871e-02 4.63560937e+02 7.12357262e+00 2.76760613e+02 3.97718739e+00 2.10135031e+01 1.90034479e+02 -8.6081 -3.9955 -2.6453 0.0005 0.0010 0.0011 16.7949 21.3626 35.3524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9000 21.2773 35.2953 36.2014 42.5530 49.4798 54.2564 60.0857 73.8730 86.1372 96.1119 130.0212 133.2615 157.6116 171.2578 177.2124 196.0495 211.0019 222.0490 247.8003 253.1920 286.1930 289.7797 307.3732 318.9700 322.4386 361.9109 371.1650 391.7540 406.7616 408.3416 416.9911 448.5596 457.6232 471.5979 510.8397 524.1791 550.4592 568.5092 601.7356 612.2220 614.1826 619.9534 637.2492 648.1572 691.5297 698.0547 702.1253 709.0292 720.2172 738.1079 742.7272 761.0895 770.9623 782.3370 787.2534 799.3403 817.6517 838.6889 848.4308 851.9624 857.6738 895.5660 922.3524 933.8297 941.3886 958.9872 972.1137 981.9084 988.8662 990.0834 992.7674 998.3285 1003.9944 1013.5187 1022.8148 1028.7003 1037.5992 1064.7756 1082.1967 1083.8945 1096.8604 1104.5686 1127.7535 1139.0018 1158.6929 1171.6473 1172.0855 1175.9510 1189.0252 1193.5648 1194.2305 1200.6438 1243.6426 1260.3420 1275.1884 1276.3551 1301.1399 1316.5365 1317.1979 1337.4728 1349.6352 1356.0077 1369.9497 1372.4071 1377.3154 1379.5169 1395.7851 1431.4413 1432.6872 1450.7854 1459.3411 1462.6867 1468.3481 1472.6637 1478.3906 1481.7018 1483.9867 1525.7617 1551.4959 1575.1077 1583.9689 1588.0343 1609.1603 1611.4889 1640.8167 2995.1732 3009.8401 3017.9852 3024.8976 3029.8541 3077.8080 3091.6791 3096.8698 3098.5046 3121.9081 3122.5929 3131.2850 3132.3254 3141.0601 3144.2874 3152.0717 3159.8468 3160.8436 3172.1448 3186.0886 3223.0450 4.7162 6.1290 3.9825 4.7533 5.1832 5.1259 4.8063 6.0765 5.0532 3.8631 5.1140 5.3656 4.7145 5.7059 6.4318 5.7128 1.5812 4.8982 3.6935 3.3116 4.4026 4.9870 6.4156 4.2842 3.9370 6.0555 5.8795 4.3513 4.8746 2.9871 2.9061 3.9728 8.8120 3.6313 3.8760 5.2830 4.6965 8.2857 4.3976 5.4978 5.6423 6.4327 5.2717 6.1103 4.9742 4.7012 4.8619 1.8466 1.6262 4.7800 3.3956 1.5353 2.3170 3.3028 2.6307 2.2656 3.2600 1.6152 3.2821 1.2532 5.4488 1.2662 3.4068 1.4549 1.6348 2.5433 3.8073 1.3826 1.4115 4.2192 5.5016 1.4501 3.2024 1.3440 3.1072 3.4540 2.4241 1.9694 2.2668 1.6105 1.6053 2.2170 3.5811 2.1236 2.7473 1.6926 3.3745 1.0856 1.0573 1.1136 1.2701 1.3886 1.6229 1.8999 2.5518 2.3689 1.1322 1.4012 1.3403 1.3869 2.3101 1.4364 1.4226 4.7315 1.2802 6.3253 8.0180 1.2256 2.3253 2.2230 2.6134 1.0810 1.0528 1.2522 1.3461 2.1900 1.0972 2.1308 7.0122 11.3877 9.0421 6.1949 6.2534 6.0353 6.1662 9.8587 1.0368 1.0664 1.0611 1.0823 1.0597 1.1002 1.0972 1.1038 1.0997 1.0847 1.1052 1.0887 1.0851 1.0880 1.0942 1.0924 1.0995 1.0966 1.1016 1.0956 1.0952 0.0007 0.0016 0.0029 0.0037 0.0055 0.0074 0.0083 0.0129 0.0162 0.0169 0.0278 0.0534 0.0493 0.0835 0.1111 0.1057 0.0358 0.1285 0.1073 0.1198 0.1663 0.2407 0.3174 0.2385 0.2360 0.3709 0.4537 0.3532 0.4408 0.2912 0.2855 0.4070 1.0446 0.4481 0.5079 0.8123 0.7603 1.4792 0.8374 1.1729 1.2460 1.4297 1.1938 1.4619 1.2312 1.3246 1.3958 0.5364 0.4817 1.4608 1.0899 0.4990 0.7908 1.1566 0.9487 0.8273 1.2273 0.6362 1.3602 0.5315 2.3302 0.5488 1.6099 0.7292 0.8400 1.3279 2.0630 0.7698 0.8018 2.4308 3.1775 0.8421 1.8805 0.7982 1.8805 2.1289 1.5114 1.2492 1.5142 1.1113 1.1112 1.5715 2.5742 1.5913 2.0999 1.3389 2.7293 0.8787 0.8615 0.9276 1.0661 1.1669 1.3784 1.7313 2.3883 2.2696 1.0867 1.3977 1.3688 1.4177 2.4347 1.5415 1.5412 5.2319 1.4207 7.0697 8.9902 1.4068 2.8073 2.6884 3.2409 1.3565 1.3271 1.5907 1.7200 2.8202 1.4193 2.7647 9.6179 16.1505 13.2172 9.1575 9.2916 9.2076 9.4346 15.6384 5.4799 5.6920 5.6945 5.8347 5.7317 6.1407 6.1791 6.2370 6.2205 6.2290 6.3493 6.2894 6.2729 6.3247 6.3735 6.3947 6.4684 6.4549 6.5307 6.5528 6.7028 0.4323 0.5098 0.3714 0.3090 3.0176 0.4365 0.6926 2.7285 2.3342 1.4454 0.3003 4.3959 0.1500 0.2195 4.1854 0.8729 3.4261 2.5969 1.5952 0.3407 0.9915 4.3465 2.6676 10.0901 7.9340 0.4333 6.3537 12.8278 5.7433 1.8651 0.0311 0.8365 2.4538 1.6562 8.5391 2.3854 16.2317 6.0899 1.7690 4.8636 1.1859 0.0063 2.7593 0.9060 11.7673 11.3105 17.3238 41.6734 88.9352 13.0455 7.6528 67.8825 2.5251 6.2453 4.9876 38.9070 2.3023 8.9778 22.8530 1.4104 12.2412 5.1051 19.8859 3.6022 9.7860 27.4626 41.8641 1.2965 3.9792 0.4942 1.9548 0.3382 64.7175 0.0987 44.1444 37.6276 5.5725 15.8925 38.4590 7.4872 6.1799 52.2852 18.5280 40.7257 224.4432 22.7750 12.4722 0.2077 0.0344 13.7184 14.5341 55.9530 21.2194 180.8544 36.2308 132.0719 2.1968 93.6557 4.5667 1.1021 225.2206 14.7605 1.5251 32.0720 46.0140 54.1607 1.4640 23.3556 12.3947 12.6728 81.7264 13.8652 11.2209 17.5639 30.9952 43.6825 31.6085 38.2978 13.1469 185.9192 146.4520 18.6542 5.5942 4.9303 1.0403 173.5315 16.6675 13.6702 13.0844 3.3214 36.1604 13.2625 40.0726 0.5504 13.1235 1.8539 25.7928 5.5379 0.6798 2.3595 33.0107 19.4677 40.8863 21.3195 19.4658 4.4319 1.3123 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 0.02 -0.06 0.00 -0.07 0.16 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