Gaussian 09 GINC-KIMIK2032 CBGUSER 000051045 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2542999999998 0 1 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22483.inp" -scrdir="/scratch/" chk=000051045.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 000051045 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 47 16 21 6 11 30 14 15 41 27 7 9 10 8 28 29 12 14 31 32 33 34 35 36 13 37 38 15 17 16 39 40 18 42 43 19 44 20 45 20 46 48 22 23 24 27 25 49 26 50 26 51 52 1.4305 0.9726 1.4243 1.3693 1.4738 1.4506 1.0195 1.3691 1.3768 1.0107 1.1599 1.5642 1.535 1.5349 1.4772 1.0993 1.0994 1.423 1.3759 1.096 1.0956 1.0973 1.0973 1.0947 1.0966 1.5305 1.0947 1.0942 1.3966 1.409 1.5271 1.096 1.0811 1.3994 1.0968 1.0965 1.3996 1.0861 1.3977 1.0847 1.3936 1.0868 1.087 1.3921 1.3922 1.3949 1.431 1.3948 1.0857 1.3949 1.0875 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 16 6 6 11 14 14 15 3 3 3 7 7 9 6 6 6 8 8 28 7 7 12 6 6 6 31 31 32 6 6 6 34 34 35 3 3 3 13 13 37 8 8 15 1 1 1 11 11 16 4 4 8 4 4 12 2 2 2 13 13 42 12 12 19 15 15 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 47 21 11 30 30 15 41 41 7 9 10 9 10 10 8 28 29 28 29 29 12 14 14 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 15 17 17 11 16 39 16 39 39 8 40 40 12 18 18 13 42 43 42 43 43 19 44 44 20 45 45 20 46 46 19 48 48 22 23 23 24 27 27 25 49 49 26 50 50 26 51 51 25 52 52 107.7956 116.6924 110.3109 109.9979 109.8582 110.1765 124.9558 124.8677 108.7224 107.1103 107.1221 111.9349 111.9314 109.7801 116.8976 108.8715 108.1029 109.1426 108.3974 104.7449 126.5621 125.7166 107.7214 112.4808 113.8694 109.6537 108.4777 106.7465 105.1261 109.4906 114.2775 111.9835 105.3799 106.439 108.7825 112.0798 113.0878 113.1124 105.2289 106.2476 106.484 107.0641 134.1698 118.766 108.2007 108.5628 107.3046 113.3341 109.9252 109.3229 107.9254 120.4345 131.6401 107.1126 130.2222 122.6652 108.8388 112.9484 107.8255 108.6652 109.188 109.3182 119.2006 121.1422 119.6566 117.5492 121.4655 120.9853 120.78 119.5218 119.6982 121.039 119.4077 119.5533 121.0217 118.5892 120.3891 119.8012 121.0545 119.1444 119.8113 122.8727 117.2812 119.9964 120.9284 119.0751 119.9928 120.0372 119.9688 120.0093 120.0165 119.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 5 5 27 27 22 22 1 1 -1 -2 180.0013 estimate D2E/DX2|estimate D2E/DX2 179.9995 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 47 47 47 21 21 21 16 16 11 11 11 30 30 30 6 6 6 30 30 30 15 15 41 41 14 14 41 41 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 28 28 29 29 7 7 14 14 7 7 12 12 3 3 3 37 37 37 38 38 38 8 8 17 17 8 8 15 15 1 1 1 11 11 11 39 39 39 4 4 12 12 12 12 44 44 15 15 45 45 17 17 46 46 2 2 23 23 2 2 22 22 21 21 27 27 21 21 49 49 22 22 50 50 23 23 51 51 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 16 16 16 21 21 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 16 39 13 42 43 22 23 7 9 10 7 9 10 13 37 38 13 37 38 8 40 8 40 12 18 12 18 8 28 29 8 28 29 8 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 15 17 15 17 4 40 4 40 1 16 39 1 16 39 1 16 39 4 18 4 18 19 44 19 44 2 42 43 2 42 43 2 42 43 20 45 20 45 20 46 20 46 19 48 19 48 18 48 18 48 24 27 24 27 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 65.2647 -58.1194 -176.1682 149.2955 28.5199 -92.3781 -150.0249 29.9888 -178.4355 -57.3028 60.4292 60.2218 -178.6456 -60.9135 -179.4031 -60.648 60.5037 -57.9773 60.7778 -178.0705 -0.0052 -179.9849 179.9504 -0.0294 0.0056 -179.9921 -179.95 0.0523 61.8673 -62.3258 -175.5747 -56.2564 179.5505 66.3016 -179.9965 55.8104 -57.4385 -46.4446 77.4866 -165.0593 72.6351 -163.4337 -45.9797 -162.4251 -38.4939 78.9601 166.8414 -75.2364 49.0265 47.7563 165.6786 -70.0585 -77.1856 40.7367 164.9996 -89.9698 89.9958 34.0855 -145.9489 147.6247 -32.4096 179.9715 -0.0311 0.0007 179.9982 -179.9684 0.0082 0.0026 179.9793 -178.3569 -57.9064 64.7556 58.3441 178.7946 -58.5434 -54.3397 66.1108 -171.2272 -0.0038 179.9941 179.9983 -0.0038 -179.9972 -0.2728 0.0 179.7244 58.8635 -177.7629 -58.6013 -61.3814 61.9921 -178.8462 175.6237 -61.0027 58.1589 179.9988 -0.0859 0.0015 179.9168 0.0061 179.9902 -179.7224 0.2616 0.0048 179.9294 -179.911 0.0136 -0.0086 -179.9331 -179.9927 0.0828 -179.9923 0.0205 -0.0063 -179.9935 179.9908 2.1941 0.0044 -177.7923 0.0092 -179.9785 179.9966 0.009 -0.0054 -179.6108 177.9125 -1.6929 -0.0103 179.9547 179.9776 -0.0574 0.0084 -179.9566 179.614 -0.351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 20205 LenP2D= 62531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.71D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00270 0.00315 0.00351 0.00419 0.00505 0.00695 0.01231 0.01275 0.01395 0.01683 0.01908 0.01956 0.02011 0.02039 0.02061 0.02084 0.02097 0.02109 0.02132 0.02136 0.02148 0.02154 0.02157 0.02157 0.02161 0.02164 0.02170 0.02181 0.02203 0.02286 0.02368 0.02600 0.03716 0.04167 0.04279 0.04580 0.04885 0.05055 0.05394 0.05410 0.05456 0.05541 0.05625 0.05718 0.05776 0.05849 0.06066 0.06918 0.07407 0.07471 0.08264 0.08963 0.10107 0.11009 0.12622 0.12916 0.13233 0.13476 0.15059 0.15219 0.15732 0.15920 0.15960 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16004 0.16004 0.16010 0.16014 0.16057 0.16156 0.16316 0.16401 0.17229 0.20420 0.21911 0.21995 0.22375 0.22497 0.22562 0.23039 0.23585 0.23649 0.24185 0.24382 0.24669 0.24824 0.25064 0.25441 0.26800 0.27797 0.28878 0.29542 0.29617 0.30109 0.33429 0.33657 0.33789 0.33865 0.33981 0.34007 0.34058 0.34080 0.34155 0.34168 0.34219 0.34265 0.34446 0.34673 0.35098 0.35134 0.35171 0.35226 0.35269 0.35273 0.35327 0.35412 0.35856 0.36481 0.38641 0.38956 0.39930 0.40586 0.41133 0.41399 0.41475 0.42482 0.42834 0.43795 0.44148 0.44985 0.45672 0.45841 0.45884 0.46267 0.46411 0.46545 0.46637 0.47500 0.48094 0.49322 0.50445 0.52496 0.52807 1.23882 RFO step: Lambda=-2.55711225D-08. 1 2 0.00088468 0.00000029 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.77204 1.87691 2.80666 2.62362 2.82849 2.79385 1.94864 2.65084 2.64134 1.92228 2.26139 2.97402 2.92049 2.94734 2.85412 2.09817 2.09287 2.75251 2.63898 2.08455 2.08733 2.08838 2.09070 2.08918 2.09305 2.93253 2.10341 2.08412 2.72673 2.68599 2.89703 2.09119 2.05764 2.67035 2.08603 2.09061 2.66252 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1.21656 -2.94210 -0.86737 -2.99329 -0.86876 1.20597 -3.08346 -0.98972 1.10062 1.15286 -3.03658 -0.94624 -0.94347 1.15027 -3.04257 -1.49093 1.66105 0.65193 -2.47928 2.67501 -0.45619 3.14048 -0.01897 -0.00992 3.11381 -3.13888 0.00398 0.01117 -3.12916 3.02629 -1.06919 1.01999 0.83702 3.02473 -1.16928 -1.18353 1.00418 3.09335 0.00511 -3.14147 -3.12189 0.01472 -3.13136 0.01640 -0.00911 3.13865 0.98077 3.05220 -1.07027 -1.20220 0.86923 3.02995 2.97595 -1.23581 0.92491 3.12673 -0.00251 -0.00861 -3.13785 -0.00181 3.13389 3.13360 -0.01388 -0.00284 -3.13226 3.12648 -0.00293 0.00812 3.13754 -3.12762 0.00181 3.13555 -0.00716 0.00359 -3.13912 -3.13416 -0.00580 -0.00314 3.12523 -0.00064 3.13877 -3.14110 -0.00169 -0.00026 3.13933 -3.12879 0.01080 -0.00272 3.13773 3.14109 -0.00164 0.00320 -3.13724 -3.13636 0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003407 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.145246e-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 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 47 16 21 6 11 30 14 15 41 27 7 9 10 8 28 29 12 14 31 32 33 34 35 36 13 37 38 15 17 16 39 40 18 42 43 19 44 20 45 20 46 48 22 23 24 27 25 49 26 50 26 51 52 1.4669 0.9932 1.4852 1.3884 1.4968 1.4784 1.0312 1.4028 1.3977 1.0172 1.1967 1.5738 1.5455 1.5597 1.5103 1.1103 1.1075 1.4566 1.3965 1.1031 1.1046 1.1051 1.1064 1.1055 1.1076 1.5518 1.1131 1.1029 1.4429 1.4214 1.533 1.1066 1.0889 1.4131 1.1039 1.1063 1.4089 1.0948 1.4098 1.0962 1.428 1.0959 1.0958 1.4311 1.4159 1.4197 1.4363 1.4115 1.0934 1.4094 1.0946 1.415 1.0955 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 16 6 6 11 14 14 15 3 3 3 7 7 9 6 6 6 8 8 28 7 7 12 6 6 6 31 31 32 6 6 6 34 34 35 3 3 3 13 13 37 8 8 15 1 1 1 11 11 16 4 4 8 4 4 12 2 2 2 13 13 42 12 12 19 15 15 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 47 21 11 30 30 15 41 41 7 9 10 9 10 10 8 28 29 28 29 29 12 14 14 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 15 17 17 11 16 39 16 39 39 8 40 40 12 18 18 13 42 43 42 43 43 19 44 44 20 45 45 20 46 46 19 48 48 22 23 23 24 27 27 25 49 49 26 50 50 26 51 51 25 52 52 107.6397 119.0932 120.298 109.6502 110.9429 109.0618 125.405 125.5317 106.9628 110.5206 111.4728 110.2285 108.0905 109.5073 116.6458 107.6109 106.9515 109.8799 109.1508 106.066 128.5539 125.3564 106.0876 110.9204 111.8277 109.639 108.856 108.1748 107.2888 111.6399 110.4699 110.8324 107.8159 107.8647 108.0801 109.7313 114.7673 109.0602 107.4997 108.0352 107.5318 107.6285 134.0188 118.3456 111.0932 111.5729 104.4985 111.7813 109.5621 108.0183 110.1437 120.8286 129.0276 107.0743 130.215 122.71 105.2331 110.4301 108.5888 109.4631 111.4545 111.4892 119.3366 120.2234 120.4391 117.4936 121.5897 120.9128 121.1422 119.7438 119.1132 120.9666 119.5805 119.4493 115.4637 124.6021 119.9317 119.553 119.703 120.744 119.493 120.8757 119.6269 120.4354 118.7941 120.7704 121.1098 118.8012 120.0889 119.4767 120.0803 120.443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 5 27 22 1 -1 180.3544 -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 47 47 47 21 21 21 16 16 11 11 11 30 30 30 6 6 6 30 30 30 15 15 41 41 14 14 41 41 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 28 28 29 29 7 7 14 14 7 7 12 12 3 3 3 37 37 37 38 38 38 8 8 17 17 8 8 15 15 1 1 1 11 11 11 39 39 39 4 4 12 12 12 12 44 44 15 15 45 45 17 17 46 46 2 2 23 23 2 2 22 22 21 21 27 27 21 21 49 49 22 22 50 50 23 23 51 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 13 16 16 16 21 21 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 16 39 13 42 43 22 23 7 9 10 7 9 10 13 37 38 13 37 38 8 40 8 40 12 18 12 18 8 28 29 8 28 29 8 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 15 17 15 17 4 40 4 40 1 16 39 1 16 39 1 16 39 4 18 4 18 19 44 19 44 2 42 43 2 42 43 2 42 43 20 45 20 45 20 46 20 46 19 48 19 48 18 48 18 48 24 27 24 27 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 73.3497 -52.1137 -168.5884 173.8884 55.8575 -66.6703 175.95 -4.6316 -169.2076 -49.1976 72.8334 60.3847 -179.6052 -57.5742 159.2828 -79.5661 41.1244 -70.8769 50.2742 170.9646 -0.4881 179.454 179.937 -0.1208 0.104 -179.5919 179.6782 -0.0178 70.2276 -53.7201 -167.3166 -49.9695 -173.9172 72.4863 -169.6234 66.429 -47.1676 -48.328 73.3964 -167.7323 69.7011 -168.5746 -49.7033 -171.5073 -49.7829 69.0883 -176.6567 -56.6938 63.0733 66.0651 -173.972 -54.2049 -54.0423 65.9206 -174.3123 -85.4035 95.1894 37.3746 -142.0325 153.2933 -26.1138 179.9239 -1.0985 -0.5793 178.3983 -179.8274 0.2365 0.6551 -179.281 173.3582 -61.295 58.4075 47.9254 173.2722 -67.0252 -67.8493 57.4975 177.2001 0.2956 -179.9804 -178.869 0.855 -179.4226 0.9274 -0.5298 179.8202 56.1903 174.8716 -61.3257 -68.8911 49.7901 173.5929 170.5022 -70.8166 52.9862 179.153 -0.1388 -0.5016 -179.7934 -0.1034 179.5588 179.5458 -0.792 -0.1627 -179.4671 179.1341 -0.1703 0.4686 179.774 -179.1956 0.1097 179.6588 -0.407 0.2113 -179.8545 -179.5791 -0.3465 -0.185 179.0475 -0.0382 179.838 -179.9717 -0.0955 -0.014 179.8694 -179.2562 0.6272 -0.1587 179.7783 179.9676 -0.0953 0.1866 -179.7502 -179.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109758 0.1892606 0.1435822 -9.98446 -9.94862 -9.94768 -9.94734 -9.94172 -9.93184 -9.92694 -9.92648 -9.92147 -9.92137 -9.91559 -9.91437 -9.90299 -9.89926 -9.89468 -9.89368 -9.89110 -9.89012 -9.88956 -9.88623 -9.87624 -9.86902 -1.00677 -0.93936 -0.91085 -0.84924 -0.84225 -0.80826 -0.76850 -0.73578 -0.72458 -0.71373 -0.69996 -0.67338 -0.67174 -0.65592 -0.63104 -0.62122 -0.61813 -0.59692 -0.57415 -0.56919 -0.54311 -0.53442 -0.52151 -0.51385 -0.49618 -0.48675 -0.47731 -0.46177 -0.44953 -0.43730 -0.43243 -0.43055 -0.42560 -0.42451 -0.41613 -0.40649 -0.40149 -0.39521 -0.38770 -0.38260 -0.37643 -0.37306 -0.36894 -0.36410 -0.35431 -0.35159 -0.33762 -0.33640 -0.33162 -0.32498 -0.31795 -0.31397 -0.31110 -0.30867 -0.30600 -0.30085 -0.29729 -0.29689 -0.29532 -0.28810 -0.28774 -0.27845 -0.26712 -0.24373 -0.23773 -0.22037 -0.20875 -0.20245 -0.17380 -0.16621 -0.07329 -0.04449 -0.04015 -0.00068 0.00010 0.02876 0.03577 0.04524 0.05183 0.05796 0.07802 0.08703 0.09607 0.10140 0.10401 0.10663 0.11368 0.11526 0.11854 0.12024 0.12331 0.12496 0.13083 0.13301 0.13585 0.13824 0.14149 0.14791 0.15450 0.15636 0.16004 0.16397 0.16645 0.17012 0.17730 0.18091 0.18358 0.19168 0.19486 0.20026 0.20495 0.20626 0.21202 0.21598 0.22199 0.22481 0.23251 0.23515 0.24033 0.24672 0.25034 0.25593 0.25957 0.26236 0.26980 0.27283 0.28086 0.28736 0.28993 0.29546 0.29950 0.30323 0.31092 0.32021 0.32562 0.32834 0.33594 0.34170 0.34780 0.34960 0.35534 0.35635 0.35901 0.36198 0.36426 0.36656 0.36954 0.37892 0.38301 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-0.00370 0.00512 -0.00594 -0.05401 0.00518 0.01292 -0.03507 -0.00209 -0.00118 -0.00781 0.00024 0.00109 0.00035 0.00082 0.00250 0.00100 -0.00010 -0.00056 0.00065 -0.00137 0.00215 0.00744 0.01751 0.00222 0.00320 0.00638 -0.00225 -0.00299 -0.04005 -0.01542 0.03621 0.02292 0.00760 -0.02230 0.00397 0.01630 0.00927 0.00624 0.01405 -0.01322 -0.01380 -0.01324 -0.01949 -0.00334 0.00701 -0.00539 0.02172 0.01600 -0.01069 -0.02868 0.04107 0.02302 -0.00878 -0.04594 0.00595 -0.02540 0.00334 0.04579 -0.01782 -0.06606 -0.02519 -0.00564 0.00974 -0.00961 -0.03445 -0.04489 -0.01993 -0.10135 0.01016 0.01487 0.05299 0.01941 0.00455 -0.00093 0.04871 -0.00549 -0.02564 0.02600 0.02223 -0.01209 -0.00853 0.01885 0.04439 -0.01703 0.03582 -0.05220 0.02549 -0.01353 -0.06828 0.01033 -0.00367 0.05581 -0.01079 0.02443 0.01135 -0.00775 -0.01192 -0.06373 0.02858 -0.05092 0.00688 0.01597 -0.01945 -0.03195 0.02433 0.04158 -0.00793 -0.05820 -0.02596 -0.03296 -0.08875 0.06366 -0.00955 0.02809 0.02258 0.04316 -0.00939 0.03869 -0.03345 0.06302 -0.02233 -0.00609 0.02725 0.01033 0.03017 0.00919 -0.04313 -0.03822 -0.02012 0.00212 -0.00906 0.02808 0.01861 0.04315 0.01772 -0.03187 -0.08226 0.00826 -0.02997 -0.05392 -0.01175 0.00580 -0.03222 0.01447 0.06664 0.03965 0.03245 -0.03690 -0.07242 -0.03356 -0.02231 -0.01381 -0.02140 0.02612 0.05707 -0.01276 -0.01966 0.00782 -0.01916 -0.01589 0.03475 0.11962 0.07930 0.04434 0.07387 0.14441 0.01619 -0.08728 0.02738 0.03489 0.05615 0.02830 -0.01876 -0.01078 -0.02320 0.00808 0.01479 -0.07949 -0.12518 -0.02216 -0.08116 -0.20217 0.03093 0.13107 0.09118 -0.31791 0.85313 0.00855 0.32299 0.45286 0.03783 -0.19064 0.16864 -0.18310 -0.15977 -0.10062 -0.28224 -0.31443 -0.12106 -0.15406 0.40405 0.07103 0.12633 -0.19694 0.04394 0.09266 0.32490 -0.20637 0.21434 0.36787 0.55799 -0.04250 0.01046 -0.00118 0.01955 -0.00019 0.00137 0.01157 -0.00752 0.00211 0.00770 -0.00242 -0.00055 0.00049 0.00353 0.00088 -0.00048 0.00047 -0.00034 0.00160 0.00053 0.00041 0.00022 -0.00169 -0.01430 0.00101 -0.00069 -0.00256 0.00016 0.00050 -0.00079 0.00060 -0.00008 -0.00016 -0.00039 0.00009 -0.00153 0.00034 -0.00084 0.00039 0.00112 0.00013 0.00197 -0.00006 0.00000 0.00191 -0.00081 0.00162 0.00008 0.00045 0.00021 -0.00041 0.00005 0.00013 0.00051 0.00021 0.00001 -0.00001 -0.01148 0.00330 -0.00083 0.02035 -0.00135 -0.00836 -0.00150 -0.00118 0.00493 0.00879 -0.00451 0.00767 -0.00276 -0.00011 -0.00373 -0.00469 -0.00226 -0.00757 0.00391 0.00299 0.00287 0.00146 0.01500 -0.01204 0.00593 -0.00161 -0.01708 -0.02098 -0.01331 0.01261 0.07916 0.02453 -0.04838 0.00361 -0.01788 -0.01754 -0.03905 -0.00467 -0.01249 -0.01054 -0.00490 0.00671 0.00460 -0.01109 0.13998 0.03429 0.09793 0.05824 -0.01561 0.00558 -0.00203 -0.00328 -0.00108 -0.00191 -0.00896 -0.05663 0.00646 0.02192 -0.04430 -0.00714 -0.00923 -0.00855 0.00454 0.00351 0.00351 0.00206 0.00226 0.00965 -0.00289 -0.00771 -0.00102 -0.01706 0.01866 0.04208 0.08043 0.05007 0.03129 0.13207 -0.02133 -0.06511 -0.48819 -0.15116 0.39891 0.20996 0.11888 -0.06779 0.17145 0.13078 0.30904 -0.04239 0.11541 -0.14767 -0.19191 -0.16478 -0.42634 -0.18440 -0.04608 -0.15101 0.02686 0.28841 -0.15354 -0.23318 0.22294 0.27617 0.04500 -0.61145 0.13000 -0.14315 0.08543 0.33098 -0.14929 -0.42729 -0.04169 0.02566 -0.02616 0.01569 -0.17365 -0.18946 -0.17006 -0.76618 -0.18153 0.20292 0.64010 0.16879 0.20238 -0.00019 -0.00153 -0.09632 -0.47622 -0.07631 -0.15940 0.79242 0.07941 -0.15687 0.44936 -0.15530 0.47321 -0.90936 0.12461 0.32534 -1.69617 0.87351 0.02456 0.19187 -0.10793 0.82695 0.24626 -0.19323 -0.09676 -1.01323 0.13304 -0.53184 -0.27889 0.48216 -0.07925 -0.46671 0.21265 0.81407 -0.05235 -0.50492 -0.45597 -0.49611 -0.34674 0.68495 0.28773 0.18873 -0.19294 1.00217 -0.19425 0.18384 -0.14887 0.50819 -0.16797 -0.22313 0.10998 -0.06449 -0.02808 0.37864 -0.31791 -0.29971 0.02542 0.51913 0.02805 0.27674 1.14161 0.86326 0.14548 -1.42948 -1.95810 0.72544 0.85504 0.12398 -0.58062 0.54722 -0.46594 -0.53187 1.33074 0.23851 0.82203 -0.79654 -0.93498 -0.28128 0.00148 -0.30211 -0.55612 0.36834 0.29476 0.08702 0.14097 -0.43027 0.02765 -0.35457 -0.14378 -0.36177 -0.55015 0.15233 -0.57335 -0.85304 0.10454 0.56192 -0.06233 0.36034 -0.27435 -0.38160 0.02457 -0.64234 0.38684 -0.37201 -0.11096 0.30752 0.25870 -0.02432 0.09609 0.41942 0.16355 -0.20640 0.06148 0.65755 -2.54230 -0.20052 -0.96674 -1.45459 0.07083 0.50743 -0.55677 0.53001 0.65751 0.11843 0.80492 1.47245 0.50506 0.97327 -1.48963 -0.23465 -0.55979 0.71173 -0.33742 -0.42116 -1.02193 0.69511 -0.62245 -0.99447 -2.06448 0.07741 0.26019 -0.43040 -0.05164 -0.01185 -0.03706 -0.09873 0.07124 -0.00636 -0.06576 0.02352 0.01039 0.01920 -0.06816 -0.02440 0.02724 -0.02567 0.02208 -0.00320 0.01752 -0.00794 0.01467 -0.00552 0.05230 -0.02552 0.01771 0.03052 -0.00348 0.01144 -0.03792 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 4.7572 2.1838 -0.2692 5.2414 -184.9136 -141.9499 -151.2943 2.2158 9.8000 1.1612 -25.5276 17.4360 8.0916 2.2158 9.8000 1.1612 57.8253 71.2669 -6.0968 39.5912 51.8896 18.4493 79.4164 36.4463 16.5015 23.8542 -5531.8571 -4496.2115 -2149.3930 -47.1214 67.0827 -0.1887 59.3672 99.4295 24.8735 -1639.0091 -1362.9797 -1058.6761 -56.1850 -56.9060 -46.3927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108682 0.1684389 0.1263608 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= 304 304 304 304 304 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19895 LenP2D= 61197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1165.95560333005 -1166.12675881023 -0.171155480181 -1166.30831063570 -0.181551825471 -1165.25322353159 1.055087104110 -1166.30238881334 -1.049165281750 -1166.43253261307 -0.130143799725 -1166.43295190335 -0.000419290279 -1166.43326718769 -0.000315284344 -1166.43331340721 -0.000046219520 -1166.43332448666 -0.000011079454 -1166.43313614603 0.000188340633 -1166.43314445294 -0.000008306910 -1166.43314167567 0.000002777276 -1166.43314474797 -0.000003072302 -1166.43314486632 -0.000000118355 -1166.43314486781 -0.000000001488 -1166.43314486803 -0.000000000216 -1166.43314486808 -0.000000000054 -1166.43314486809 -0.000000000010 -1166.43314487 19 1.162414289975e+03 -7.798287500406e+03 2.928677215250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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. 1.87163033e+00 8.59157745e-01 -1.05906752e-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 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 -0.019841848 -0.015652238 -0.019554892 -0.016732897 -0.009198228 0.028621131 -0.001145037 0.017505013 0.003067802 0.009880686 0.028977922 0.016706693 -0.043810788 -0.043401508 0.050942541 -0.002272064 0.004190713 -0.000764263 -0.006262790 -0.016471929 0.003051938 -0.011134119 -0.019638521 -0.000366954 0.007373349 -0.001144649 0.016015360 0.014386672 -0.018022543 0.016035458 -0.012571970 0.006821088 -0.019435267 -0.004823197 -0.013830920 -0.018111123 0.006836669 0.009146596 0.009206164 -0.002660024 -0.007923163 0.009963255 0.009600798 0.025161842 0.002521696 0.011550108 -0.014205777 -0.029240682 -0.000988208 -0.003632859 -0.005330182 0.002153907 0.006067236 0.001898513 -0.006510765 -0.018169231 -0.010377160 0.006830720 0.020084159 0.005222191 0.002936809 -0.002742200 -0.021532161 -0.014737347 -0.009704948 0.020802916 0.011380838 0.016020741 -0.010244447 0.007441076 0.014087672 0.007678163 0.003236259 0.003473484 -0.005763979 0.006304199 0.009837996 0.008018248 0.039263642 0.037068155 -0.049121798 0.000253360 -0.003893212 -0.007421825 -0.001725122 -0.005020271 0.004401913 0.006151194 -0.003346561 -0.009154106 0.001104106 0.004048498 -0.002990757 -0.004092033 -0.001534247 -0.002195945 0.003940972 -0.001990585 0.005596134 0.003168503 -0.005987981 0.004828526 -0.004670933 0.002310470 -0.000805086 0.001769215 -0.001329870 -0.006600818 -0.006383281 -0.010078692 -0.000829251 0.003817427 0.004195990 0.005943087 -0.000049503 -0.000606758 -0.007441647 -0.001583600 -0.004371097 0.003196934 0.001683213 0.004495153 0.003700663 0.005774871 0.002626546 0.004333512 -0.001872073 0.000572710 -0.008599137 -0.002093123 -0.005851668 -0.002233078 0.002574794 0.006780770 0.003131128 0.000433269 -0.000391312 -0.006228684 -0.007973610 0.008851914 0.012440745 0.002292532 0.005038896 -0.003041098 -0.001764557 -0.005020245 -0.003209926 -0.002502794 -0.001576265 0.004863534 0.003297426 0.002777364 -0.004213589 0.002765070 0.004596548 0.002619610 0.050942541 0.012853665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.47361591309 -1166.47364211474 -0.000026201656 -1166.47364191162 0.000000203122 -1166.47364220018 -0.000000288557 -1166.47364222808 -0.000000027907 -1166.47364223868 -0.000000010598 -1166.47364223927 -0.000000000585 -1166.47364223918 0.000000000082 -1166.47364223935 -0.000000000166 -1166.47364224 9 1.160524545937e+03 -7.676626119932e+03 2.868862736563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807404 -18.750958 -14.047183 -14.010022 -13.981107 -9.988854 -9.953198 -9.951024 -9.949951 -9.945228 -9.942988 -9.941925 -9.933707 -9.930398 -9.926840 -9.920064 -9.918740 -9.915363 -9.911947 -9.906850 -9.906397 -9.905182 -9.902972 -9.902292 -9.902212 -9.884068 -9.880195 -0.986080 -0.920927 -0.900988 -0.832003 -0.826635 -0.794913 -0.766537 -0.735613 -0.718781 -0.709555 -0.697776 -0.672072 -0.670727 -0.658267 -0.628229 -0.618534 -0.614334 -0.592391 -0.569228 -0.567112 -0.539713 -0.534496 -0.518106 -0.509691 -0.495440 -0.488269 -0.474258 -0.454111 -0.441172 -0.440430 -0.430606 -0.428568 -0.425267 -0.419162 -0.410036 -0.400544 -0.396804 -0.395098 -0.388295 -0.382043 -0.374750 -0.372494 -0.369623 -0.363835 -0.353264 -0.346792 -0.340014 -0.336753 -0.334590 -0.328910 -0.323131 -0.318042 -0.310948 -0.308448 -0.303690 -0.301431 -0.299463 -0.294584 -0.292709 -0.291336 -0.289907 -0.288729 -0.269695 -0.245014 -0.239439 -0.217821 -0.209317 -0.205490 -0.183632 -0.169319 -0.078702 -0.049947 -0.044314 -0.016454 -0.010411 0.015925 0.028309 0.029381 0.044331 0.050046 0.077753 0.082285 0.087320 0.093138 0.096213 0.102088 0.103975 0.108968 0.111516 0.114164 0.115697 0.117529 0.122283 0.124376 0.130087 0.134492 0.135613 0.139992 0.144242 0.146736 0.150258 0.153508 0.157073 0.161868 0.164551 0.168905 0.174441 0.178913 0.183604 0.189979 0.192178 0.201907 0.204195 0.206359 0.214174 0.217772 0.222616 0.225088 0.232152 0.239798 0.244665 0.246672 0.252531 0.256055 0.258195 0.264445 0.264665 0.272318 0.279588 0.282255 0.284033 0.297702 0.300988 0.307052 0.311233 0.314356 0.320173 0.326757 0.333108 0.336236 0.339767 0.346461 0.351021 0.357504 0.359016 0.360851 0.365045 0.369191 0.375610 0.380192 0.383157 0.386050 0.390198 0.393406 0.395980 0.398070 0.400803 0.406991 0.409873 0.411941 0.416133 0.422995 0.431072 0.437862 0.441345 0.443628 0.451733 0.455305 0.459697 0.465772 0.468933 0.473521 0.487516 0.493168 0.498881 0.505481 0.514336 0.524339 0.529609 0.539925 0.546823 0.558506 0.562587 0.576463 0.586782 0.589797 0.595893 0.601284 0.612022 0.616585 0.620588 0.629538 0.637874 0.647139 0.659704 0.673464 0.680830 0.691051 0.703344 0.709384 0.717367 0.728067 0.729837 0.766574 0.788474 0.789116 0.802242 0.818411 0.827577 0.837977 0.855136 0.858387 0.870797 0.902570 0.909352 0.910077 0.920830 0.924895 0.934359 0.937557 0.944418 0.953175 0.967392 0.983769 0.986721 0.992274 1.004894 1.008953 1.023525 1.028411 1.047850 1.065218 1.072690 1.093995 1.099163 1.100209 1.119322 1.123974 1.133698 1.137545 1.146390 1.157187 1.164649 1.182327 1.186794 1.204545 1.223409 1.241638 1.252208 1.256724 1.270254 1.286566 1.320899 1.329994 1.347456 1.368232 1.373812 1.399894 1.403875 1.453661 1.469033 1.490572 1.508445 1.586450 1.741500 1.820917 22.260006 22.324115 22.494993 22.512431 22.513913 22.544001 22.566068 22.574698 22.582620 22.610650 22.625578 22.640197 22.648761 22.656319 22.664545 22.664884 22.673987 22.686552 22.694624 22.754025 22.766066 22.800471 31.493492 31.495328 31.541263 41.524466 41.563466 29.115756 29.118430 22.045235 22.048109 22.048414 15.955626 15.958793 15.956965 15.954106 15.947946 15.962206 15.953978 15.955265 15.954974 15.955730 15.954072 15.955759 15.957651 15.955252 15.956620 15.952489 15.954772 15.954464 15.956261 15.956206 15.956062 15.955562 2.514094 2.524162 1.823927 2.176253 1.704070 1.618287 1.548744 1.534681 1.655078 1.615185 1.647744 1.678884 1.724641 1.634036 1.402493 1.420705 1.552006 1.586981 1.494539 1.546025 1.556660 1.551762 1.434741 1.404452 1.299476 1.410863 1.655828 1.363437 1.448597 1.279451 1.244699 1.229525 1.270703 1.257074 1.427775 1.321901 1.173216 1.292355 1.261816 1.373253 1.173873 1.256048 1.160817 1.314695 1.450361 1.166038 1.336148 1.390628 1.297551 1.216486 1.307556 1.355240 1.384514 1.300477 1.885348 1.339276 1.288183 1.622579 1.556188 1.464614 1.391336 1.687819 1.983699 1.206282 1.271554 2.195748 1.761234 1.296104 1.425243 1.719812 1.529286 1.418719 1.585805 1.562928 1.868415 1.528292 1.923566 1.820216 1.254343 1.247640 1.491458 1.330380 1.371586 1.228957 1.289399 1.256463 1.411784 1.430006 1.704077 1.459202 1.458397 1.204061 1.201137 1.229883 1.271154 1.379213 1.246335 1.413229 1.274526 1.269019 1.116293 1.364316 1.390584 1.388989 1.257715 1.337369 1.672687 1.504747 1.407902 1.335144 1.406645 1.594486 1.521421 1.357584 1.401780 1.364679 1.458609 1.467066 1.615383 1.429784 1.680011 1.450888 1.360546 1.460947 1.575421 1.414398 1.213776 1.480281 1.474067 1.420987 1.602249 1.431205 1.655020 1.667597 1.585435 1.591062 1.648704 1.738460 1.643559 1.612268 1.551549 1.943621 1.691568 2.036778 1.680559 1.772820 1.883662 1.948418 1.750411 1.744721 2.175564 1.893858 1.969933 1.702249 1.990102 1.904863 2.002601 2.191935 1.652303 1.914896 2.127586 2.091653 2.064620 1.938366 1.830166 2.086431 1.999489 1.767957 2.324772 2.113796 1.987711 1.969055 2.133919 1.845245 1.860428 2.182202 2.037673 1.949516 2.217450 1.938915 1.949800 2.064024 1.933050 1.881682 2.262975 2.155927 2.142532 2.499718 2.006149 2.729588 2.439595 2.357352 2.069961 2.292129 2.410900 2.021005 2.281356 2.487402 2.098088 2.714612 2.343261 2.553106 2.143095 2.154011 2.452197 2.523161 2.703119 2.735877 2.951016 2.623929 3.326355 2.654024 3.478703 2.915463 2.846276 2.920037 2.915240 2.857260 2.953793 2.952429 2.976657 2.898731 2.970033 2.927344 2.978676 2.963740 2.949598 2.980093 2.826053 2.856773 2.878660 2.756402 2.973162 2.799147 2.722921 2.854230 2.798074 2.730238 2.666729 2.744267 2.917336 2.793734 2.765924 2.752290 2.768677 2.659731 2.759682 2.695207 2.829573 2.740390 2.838584 2.936616 3.007413 3.154008 3.008295 3.215605 3.019259 3.453942 2.897904 2.946913 3.563309 3.127804 3.028388 3.892693 4.788528 5.433061 57.411336 57.408195 57.413042 57.410168 57.409958 57.411356 57.404815 57.408197 57.404103 57.398981 57.410507 57.402307 57.377872 57.396625 57.386344 57.394715 57.394735 57.399375 57.394185 57.391410 57.381747 57.384146 80.061853 80.069886 80.071228 105.848464 105.840881 1.160524545937D+03 PT17415.400S 2017-05-16T08:23:35.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13226 0.85954 0.94053 0.90476 1.00215 1.28350 1.18482 0.26556 0.47495 0.38651 1.13216 0.85953 0.93213 0.89015 1.20198 1.12450 1.15805 0.39020 0.30449 0.28031 1.15936 0.83085 0.83154 0.82081 0.92895 1.20337 0.92324 0.09223 0.42210 0.10551 1.15907 0.83115 0.82830 0.69998 1.13937 1.02071 0.99206 0.41551 0.15795 0.13755 1.16034 0.82967 0.94463 0.74537 0.91138 0.90212 0.93063 0.19872 0.19789 0.19075 1.17442 0.81397 0.73829 0.44599 0.87027 0.85367 0.81756 -0.03591 -0.02719 -0.03979 1.17421 0.81404 0.72003 0.69935 0.86977 0.89844 0.93227 0.10560 0.15345 0.30797 1.17421 0.81389 0.74734 0.32992 0.85043 0.90650 0.89654 0.17840 -0.18587 -0.18988 1.17420 0.81419 0.72426 0.71675 0.91364 0.93016 0.88651 0.20435 0.23945 0.18722 1.17421 0.81422 0.72527 0.69080 0.92725 0.88281 0.91761 0.22958 0.15793 0.25251 1.17422 0.81413 0.72911 0.64296 0.81782 0.94270 0.91723 0.05174 0.18961 0.13763 1.17423 0.81374 0.75311 0.43767 0.82877 0.89960 0.93750 0.16403 -0.09263 -0.05225 1.17438 0.81393 0.73987 0.56911 0.72914 0.89554 0.94563 0.04020 0.08386 0.18905 1.17428 0.81409 0.75172 0.52284 0.83587 0.81534 0.98000 0.23446 0.12618 0.21115 1.17425 0.81387 0.76089 0.26704 0.85569 0.95669 0.82133 0.16453 -0.03056 -0.00643 1.17431 0.81409 0.74616 0.61758 0.95139 0.88100 0.79674 0.18019 0.09320 0.06731 1.17434 0.81397 0.75055 0.54267 0.79011 0.91610 0.92140 0.23689 0.18725 0.08839 1.17430 0.81412 0.74562 0.52389 0.81281 0.90967 0.92605 0.24236 0.15407 0.06916 1.17435 0.81412 0.75083 0.51090 0.79725 0.89897 0.93799 0.22448 -0.00064 0.17333 1.17436 0.81415 0.75297 0.51039 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85947 0.94579 0.91377 0.98546 1.26691 1.18500 0.27379 0.47023 0.41441 1.13228 0.85940 0.93835 0.90935 1.21399 1.08509 1.14200 0.40589 0.29011 0.31968 1.15933 0.83100 0.82418 0.80220 0.95115 1.18174 0.91502 0.14064 0.41243 0.13659 1.15912 0.83116 0.82558 0.72476 1.13165 1.00825 0.98413 0.41902 0.17819 0.14909 1.16044 0.82964 0.95140 0.76468 0.99571 0.87071 0.83884 0.18451 0.21116 0.22614 1.17449 0.81402 0.73696 0.46315 0.85083 0.86108 0.79847 -0.01078 0.00234 -0.04282 1.17428 0.81404 0.71976 0.70927 0.86454 0.87826 0.92682 0.09356 0.15260 0.31215 1.17430 0.81394 0.74498 0.38042 0.83743 0.89165 0.88182 0.17251 -0.17620 -0.18978 1.17423 0.81422 0.72370 0.72003 0.91415 0.91632 0.88318 0.21608 0.21228 0.19474 1.17428 0.81424 0.72519 0.69635 0.91811 0.86893 0.91361 0.23849 0.14552 0.23586 1.17431 0.81421 0.72919 0.65553 0.80166 0.91462 0.92301 0.06658 0.20376 0.14324 1.17432 0.81378 0.74855 0.50091 0.81857 0.87844 0.92404 0.17480 -0.09110 -0.04173 1.17446 0.81393 0.74206 0.57028 0.72041 0.88716 0.93169 0.05811 0.06151 0.17617 1.17435 0.81413 0.75241 0.52909 0.83337 0.80028 0.96366 0.23570 0.13196 0.20716 1.17433 0.81394 0.75876 0.31503 0.84288 0.94085 0.80989 0.16849 -0.04882 -0.01122 1.17441 0.81403 0.74779 0.64494 0.91339 0.88128 0.79536 0.15397 0.10319 0.08885 1.17437 0.81398 0.75014 0.55878 0.78931 0.91289 0.91110 0.23719 0.18054 0.09234 1.17433 0.81414 0.74481 0.53797 0.81393 0.90295 0.91456 0.25175 0.14546 0.05921 1.17439 0.81416 0.74985 0.53169 0.79345 0.88679 0.92964 0.22641 0.00043 0.16728 1.17441 0.81419 0.75201 0.53388 0.78865 0.90540 0.90883 0.22809 0.10668 0.02353 1.17445 0.81383 0.77600 0.32564 0.90927 0.77777 0.84290 0.03676 0.03572 0.04675 1.17424 0.81401 0.74916 0.41774 0.85968 0.90376 0.88406 0.00252 -0.05606 0.02291 1.17431 0.81410 0.75032 0.52722 0.88004 0.88811 0.87208 0.11358 0.07728 0.21760 1.17442 0.81401 0.75659 0.55749 0.89156 0.86428 0.84428 0.14539 0.09561 0.20365 1.17443 0.81408 0.75750 0.54128 0.89432 0.87511 0.82580 0.14915 0.08655 0.10500 1.17437 0.81419 0.75192 0.52792 0.87364 0.89920 0.84585 0.04469 0.17380 0.14665 1.17459 0.81364 0.78604 0.32593 0.90492 0.82395 0.79720 0.15820 0.22255 0.22573 0.51287 0.27873 0.51312 0.27852 0.50891 0.26048 0.50873 0.24110 0.51206 0.26735 0.51163 0.27540 0.51058 0.27373 0.51110 0.25715 0.51136 0.28224 0.51316 0.25886 0.51467 0.24494 0.51712 0.27138 0.51531 0.21508 0.49388 0.20138 0.50739 0.21083 0.51279 0.25541 0.51650 0.25401 0.51477 0.25955 0.51611 0.26070 0.48020 0.15900 0.51595 0.25868 0.51164 0.20790 0.51349 0.22911 0.51493 0.25384 0.51480 0.24955 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 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 -0.447175 -0.296139 -0.354287 -0.410967 -0.033214 0.352254 -0.645299 0.468946 -0.768939 -0.730574 -0.426091 0.099423 -0.135764 -0.442115 0.235876 -0.317209 -0.420643 -0.359115 -0.274088 -0.235678 0.260919 0.227966 -0.314644 -0.347282 -0.223227 -0.252235 -0.232746 0.208399 0.208361 0.230613 0.250176 0.220597 0.212971 0.215688 0.231752 0.206404 0.227975 0.240389 0.211500 0.269611 0.304740 0.281783 0.231807 0.229495 0.225674 0.223195 0.360802 0.225372 0.280464 0.257401 0.231227 0.235653 0.00000 2.67085156e+00 5.40135998e-01 5.93213124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7886 1.3729 1.5078 7.0883 -192.2887 -139.4097 -153.6406 4.1921 7.5421 2.2867 -30.5090 22.3700 8.1390 4.1921 7.5421 2.2867 193.3635 59.3528 44.3847 34.3434 43.5249 37.4058 73.9763 19.4768 36.0995 9.2496 -6686.9160 -4991.4349 -2016.7397 495.0486 491.1923 345.4006 74.3361 192.6371 -101.8693 -1777.2626 -1412.5732 -1141.8420 -76.2664 -15.2834 70.8650 0 -1166.4736422 4.402E-9 9.994E-6 -22.6827089,16.6315436,6.0511653,3.1167059,5.6073537,1.7001143 C01 [X(C22H25N3O2)] 2.6708516 0.540136 0.5932131 @ -0.000012956 -0.000015326 0.000007257 -0.000020173 -0.000014216 0.000008116 -0.000030291 -0.000005757 -0.000028573 0.000020312 -0.000005705 0.000002665 -0.000011561 -0.000007572 0.000013750 0.000013387 0.000017150 0.000007091 0.000002450 -0.000009626 -0.000011346 0.000009577 -0.000008740 0.000035847 -0.000007147 -0.000026229 0.000002293 -0.000014382 0.000001310 -0.000004567 0.000038329 -0.000008644 0.000010846 0.000004474 -0.000000447 0.000001727 0.000004316 0.000007709 -0.000013702 -0.000019445 0.000012795 -0.000011987 -0.000014691 0.000005515 -0.000002058 0.000007785 -0.000007362 -0.000012506 -0.000004482 -0.000002094 -0.000007271 0.000005789 -0.000002155 0.000000105 0.000004768 -0.000001066 0.000004727 -0.000006394 0.000000023 -0.000005558 0.000024608 0.000017575 -0.000004763 0.000006288 0.000001795 0.000001070 -0.000012031 -0.000021244 0.000004871 -0.000006215 -0.000002732 0.000002534 -0.000005646 0.000017263 0.000017126 0.000015186 0.000002600 -0.000010955 0.000006347 0.000012432 -0.000019706 0.000000262 -0.000007010 0.000000851 0.000007294 -0.000002383 -0.000006645 -0.000004936 -0.000001989 0.000021149 0.000004955 0.000006786 0.000000846 -0.000001010 0.000001020 0.000001238 0.000000304 0.000007807 0.000002140 0.000003607 0.000003163 0.000004484 -0.000002188 0.000004865 0.000002585 -0.000002124 0.000006598 0.000000142 -0.000006262 0.000007029 -0.000009429 -0.000006321 -0.000002367 0.000006886 0.000001817 0.000013211 0.000007485 -0.000005691 0.000004422 0.000000404 0.000002455 -0.000000073 -0.000002215 0.000005118 -0.000008479 -0.000006239 0.000003663 0.000000336 0.000003562 -0.000003416 -0.000000411 0.000001365 0.000001771 0.000000626 0.000000032 -0.000000622 -0.000000873 -0.000001122 -0.000007160 0.000009181 0.000002735 0.000003656 -0.000005505 -0.000002439 0.000001624 0.000008742 -0.000006438 0.000001546 0.000001754 -0.000002014 0.000003137 -0.000004216 -0.000008076 0.000000319 0.000000510 0.000001677 338.2542999999998 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000051045 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23542.inp" -scrdir="/scratch/" chk=000051045-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 000051045 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000066 0.071104 0.023989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170381e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.7652625175 320 748 320 97 97 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 52 52 52 1.00e+00 60 F C22H25N3O2 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 0 338.2542999999998 AuxInfo=1/0/N:9,10,26,19,20,25,24,17,18,23,7,27,14,11,16,22,8,13,12,15,21,6,5,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.3,16.3,17.3,19.3,20.3,21.3,23.1/rA:52OONNN1CCC3CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s6;s6;s3;s8;s1s11;s4s8;s4s12;s2s13;s12;s15;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s5s22;s7;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s4;s16;s16;s17;s18;s19;s1;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108683 0.1684389 0.1263608 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= 22578 NPrTT= 115123 LenC2= 19895 LenP2D= 61197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1166.03716413675 -1166.19122571350 -0.154061576749 -1166.31872030398 -0.127494590482 -1165.39362597102 0.925094332961 -1166.37283560069 -0.979209629668 -1166.47108173098 -0.098246130290 -1166.47299709897 -0.001915367995 -1166.47351586352 -0.000518764544 -1166.47355391710 -0.000038053579 -1166.47357459879 -0.000020681694 -1166.47364960985 -0.000075011065 -1166.47366175168 -0.000012141824 -1166.47366074955 0.000001002132 -1166.47366189651 -0.000001146960 -1166.47366194376 -0.000000047256 -1166.47366194614 -0.000000002378 -1166.47366194664 -0.000000000499 -1166.47366194671 -0.000000000065 -1166.47366194676 -0.000000000058 -1166.47366195 19 1.160524418614e+03 -7.676625766405e+03 2.868862423327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.16D+02 1.12D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.43D+02 2.63D+00. 156 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.24D+00 6.69D-02. 156 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.58D-04 2.20D-03. 95 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.29D-08 3.16D-05. 6 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 6.79D-12 4.57D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.56D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.873 5.188 303.817 -16.794 7.459 242.796 352.097 -4.854 602.483 -53.948 6.499 509.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12603S 2017-05-16T09:16:33.000+02:00 -18.80742 -18.75096 -14.04719 -14.01004 -13.98114 -9.98885 -9.95320 -9.95102 -9.94995 -9.94525 -9.94299 -9.94191 -9.93370 -9.93040 -9.92684 -9.92006 -9.91874 -9.91537 -9.91194 -9.90685 -9.90639 -9.90518 -9.90296 -9.90229 -9.90220 -9.88407 -9.88021 -0.98609 -0.92093 -0.90099 -0.83201 -0.82665 -0.79492 -0.76653 -0.73561 -0.71878 -0.70956 -0.69778 -0.67207 -0.67073 -0.65826 -0.62823 -0.61853 -0.61434 -0.59240 -0.56923 -0.56711 -0.53971 -0.53450 -0.51811 -0.50970 -0.49544 -0.48827 -0.47426 -0.45411 -0.44117 -0.44043 -0.43061 -0.42857 -0.42527 -0.41916 -0.41004 -0.40054 -0.39681 -0.39510 -0.38829 -0.38204 -0.37475 -0.37249 -0.36963 -0.36383 -0.35327 -0.34679 -0.34001 -0.33676 -0.33459 -0.32891 -0.32314 -0.31805 -0.31095 -0.30846 -0.30370 -0.30143 -0.29947 -0.29459 -0.29271 -0.29134 -0.28991 -0.28874 -0.26970 -0.24501 -0.23944 -0.21783 -0.20931 -0.20548 -0.18363 -0.16934 -0.07871 -0.04994 -0.04431 -0.01645 -0.01042 0.01593 0.02829 0.02937 0.04433 0.05004 0.07774 0.08228 0.08731 0.09313 0.09621 0.10209 0.10397 0.10896 0.11151 0.11417 0.11569 0.11753 0.12227 0.12438 0.13008 0.13449 0.13561 0.13998 0.14425 0.14673 0.15026 0.15351 0.15707 0.16187 0.16455 0.16891 0.17444 0.17891 0.18362 0.18998 0.19219 0.20191 0.20419 0.20635 0.21417 0.21776 0.22261 0.22508 0.23215 0.23980 0.24466 0.24668 0.25253 0.25608 0.25820 0.26444 0.26469 0.27232 0.27958 0.28224 0.28403 0.29769 0.30101 0.30703 0.31124 0.31436 0.32017 0.32675 0.33309 0.33627 0.33980 0.34644 0.35098 0.35751 0.35901 0.36085 0.36504 0.36919 0.37561 0.38018 0.38316 0.38604 0.39019 0.39342 0.39596 0.39808 0.40077 0.40701 0.40986 0.41194 0.41613 0.42298 0.43109 0.43785 0.44133 0.44362 0.45173 0.45529 0.45967 0.46576 0.46892 0.47351 0.48750 0.49314 0.49886 0.50546 0.51434 0.52431 0.52961 0.53990 0.54682 0.55849 0.56257 0.57644 0.58680 0.58980 0.59589 0.60130 0.61200 0.61657 0.62058 0.62952 0.63788 0.64713 0.65967 0.67347 0.68083 0.69106 0.70336 0.70938 0.71737 0.72808 0.72982 0.76657 0.78846 0.78910 0.80225 0.81842 0.82757 0.83798 0.85514 0.85837 0.87081 0.90258 0.90936 0.91008 0.92084 0.92490 0.93437 0.93753 0.94441 0.95317 0.96740 0.98378 0.98675 0.99229 1.00491 1.00896 1.02351 1.02841 1.04786 1.06520 1.07270 1.09400 1.09916 1.10018 1.11932 1.12397 1.13369 1.13756 1.14643 1.15720 1.16466 1.18231 1.18679 1.20454 1.22341 1.24164 1.25220 1.25671 1.27025 1.28654 1.32089 1.32999 1.34746 1.36822 1.37379 1.39987 1.40389 1.45367 1.46902 1.49055 1.50844 1.58640 1.74149 1.82092 22.26000 22.32412 22.49499 22.51243 22.51391 22.54400 22.56607 22.57470 22.58263 22.61065 22.62556 22.64020 22.64876 22.65631 22.66454 22.66488 22.67398 22.68656 22.69463 22.75403 22.76607 22.80048 31.49348 31.49532 31.54123 41.52446 41.56346 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 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 -0.447184 -0.296101 -0.354421 -0.410927 -0.033013 0.352027 -0.644938 0.469103 -0.769022 -0.730472 -0.425994 0.099300 -0.135773 -0.442218 0.235858 -0.317145 -0.420533 -0.359096 -0.274179 -0.235702 0.260702 0.228102 -0.314444 -0.347357 -0.223314 -0.252184 -0.233035 0.208272 0.208291 0.230634 0.250199 0.220624 0.213014 0.215674 0.231711 0.206388 0.227954 0.240369 0.211517 0.269640 0.304753 0.281795 0.231809 0.229516 0.225649 0.223227 0.360807 0.225362 0.280453 0.257412 0.231253 0.235638 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 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 -0.086377 -0.296101 -0.123787 -0.106174 -0.033013 0.352027 -0.228375 0.469103 -0.085185 -0.076699 0.042329 0.099300 0.075744 -0.172579 0.235858 0.196459 -0.191017 -0.133447 -0.050952 -0.010340 0.260702 0.228102 -0.033991 -0.089945 0.007939 -0.016545 -0.233035 0.00000 -1.78112352e+00 1.99743148e+00 -7.83030279e-01 2.17873064e+02 5.18767105e+00 3.03816899e+02 -1.67939267e+01 7.45862242e+00 2.42795741e+02 -7.5137 -2.3940 -0.0004 -0.0002 0.0006 3.7895 11.7503 13.2171 19.5936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1966 13.0827 19.5554 21.2945 43.9777 58.8842 76.9907 85.3438 97.1474 116.4825 131.8996 157.2689 167.6001 172.7801 187.8115 210.5013 220.5135 229.0335 237.5293 241.9912 268.6732 288.7577 308.5532 338.0744 375.2859 381.2879 391.3395 396.7476 416.9600 423.1002 438.9937 441.2908 453.9214 464.0769 493.8142 507.4780 528.7492 541.6885 555.5614 574.8189 575.4384 582.3364 583.1527 629.4718 640.0466 661.4559 732.4805 741.7820 744.2865 748.0599 749.0126 756.5296 766.3912 771.4588 808.9622 812.0276 843.7319 846.1649 865.0728 869.7630 879.3829 887.4191 916.4094 916.7786 925.9457 944.9102 953.7248 959.1596 965.7082 985.9968 991.0444 1009.1589 1012.9730 1041.0625 1056.0396 1074.1596 1091.5944 1097.2554 1103.0863 1109.3589 1127.2877 1146.6852 1153.8512 1166.9132 1176.3667 1183.9931 1190.6163 1216.9563 1235.5970 1239.2365 1242.0332 1249.1189 1256.4466 1282.0918 1287.9358 1297.9822 1318.8502 1328.7862 1350.4162 1355.7913 1359.3495 1369.0361 1374.1192 1381.7555 1388.0652 1390.7788 1421.3611 1432.5657 1445.7173 1447.1535 1457.0621 1458.9915 1460.1036 1471.4778 1479.3740 1480.6743 1483.0871 1484.2429 1489.2780 1555.1461 1580.0477 1581.8099 1602.4902 1628.9247 2175.7135 2928.3543 2960.2590 2964.8805 2986.6598 2994.3285 3025.7503 3025.9106 3057.6150 3068.0779 3070.7435 3078.1371 3079.2704 3096.0350 3121.5075 3130.9797 3138.4048 3146.7266 3152.3339 3162.1429 3169.1156 3177.6533 3217.8683 3405.4294 3535.1866 3612.9191 4.5097 5.7374 6.1389 5.9567 5.4705 4.8786 7.9952 3.8555 3.8832 4.0717 5.5359 5.7364 3.4683 3.5050 3.7153 1.5968 3.9647 1.8863 4.9533 2.1482 1.3407 2.0450 2.9613 3.3646 3.8384 3.4264 3.6437 2.4503 2.6418 2.8525 4.3071 1.3205 3.1130 2.9146 3.5945 1.3461 2.8489 5.6764 4.9146 3.2616 4.4331 6.0451 4.0278 3.8379 3.5060 1.7174 3.4188 4.3198 4.8087 1.4542 4.1175 3.6246 1.2612 2.6297 2.2749 2.8876 1.8807 2.2640 4.5335 1.4480 1.8835 2.2246 1.6330 2.2769 1.3844 3.7283 1.3914 1.9301 1.2904 1.3266 1.4120 2.1134 1.7911 2.2258 3.1054 2.1530 2.6158 1.8021 2.2809 2.1546 1.4207 1.5605 2.0731 1.1378 1.0915 1.4272 2.2175 2.0901 1.6930 2.3673 1.7460 1.6162 1.4881 1.4868 2.1153 1.8915 1.5635 1.3798 1.7512 1.3481 1.4484 1.2094 1.5401 3.3383 1.3000 4.3775 2.2181 2.0652 1.2161 1.1603 1.0695 1.5523 1.9476 1.0797 1.5399 1.5996 1.9503 1.2233 1.0949 5.9691 6.9881 6.0565 6.2601 6.9102 12.6291 1.0700 1.0565 1.0413 1.0360 1.0568 1.0946 1.0871 1.0990 1.0963 1.0956 1.1018 1.1033 1.0999 1.0852 1.0889 1.0864 1.0945 1.0907 1.0997 1.0948 1.0996 1.0982 1.0732 1.0655 1.0809 0.0003 0.0006 0.0014 0.0016 0.0062 0.0100 0.0279 0.0165 0.0216 0.0325 0.0567 0.0836 0.0574 0.0616 0.0772 0.0417 0.1136 0.0583 0.1647 0.0741 0.0570 0.1005 0.1661 0.2266 0.3185 0.2935 0.3288 0.2272 0.2706 0.3009 0.4890 0.1515 0.3779 0.3698 0.5164 0.2042 0.4693 0.9813 0.8937 0.6349 0.8649 1.2078 0.8070 0.8960 0.8462 0.4427 1.0807 1.4005 1.5695 0.4794 1.3610 1.2223 0.4364 0.9221 0.8772 1.1219 0.7888 0.9551 1.9989 0.6454 0.8582 1.0322 0.8080 1.1275 0.6993 1.9613 0.7457 1.0462 0.7090 0.7599 0.8171 1.2681 1.0828 1.4213 2.0404 1.4637 1.8365 1.2784 1.6352 1.5623 1.0637 1.2090 1.6262 0.9128 0.8899 1.1788 1.8521 1.8238 1.5228 2.1420 1.5869 1.4857 1.3841 1.4400 2.0673 1.8776 1.6023 1.4354 1.8816 1.4600 1.5769 1.3356 1.7134 3.7553 1.4758 4.9888 2.6402 2.4972 1.4976 1.4316 1.3378 1.9468 2.4464 1.3775 1.9856 2.0663 2.5274 1.5879 1.4307 8.5055 10.2790 8.9286 9.4715 10.8029 35.2230 5.4059 5.4547 5.3930 5.4450 5.5826 5.9046 5.8647 6.0538 6.0800 6.0865 6.1508 6.1636 6.2117 6.2298 6.2891 6.3044 6.3855 6.3861 6.4788 6.4784 6.5416 6.6998 7.3326 7.8460 8.3131 1.3149 1.2310 0.7655 1.2050 0.3453 0.4654 1.1043 1.0031 0.9882 0.9325 0.2665 4.6465 2.1103 1.9534 1.1958 1.6059 9.5098 1.1189 2.2374 1.2878 0.1840 0.1389 0.6942 0.6101 4.5418 1.1134 0.7775 7.1421 13.8826 7.2649 5.3879 151.0038 1.9478 9.4639 10.6873 81.8334 14.2481 1.5719 12.6146 9.7374 1.8232 3.9705 6.8417 12.5534 0.1050 91.4041 1.4214 6.6645 3.7699 103.0825 6.9797 6.2947 104.0985 27.8835 9.5159 5.7217 6.0715 9.0912 1.6322 3.2445 2.2001 2.3936 1.6632 22.2204 3.9159 46.8061 7.0648 3.6855 0.1810 0.9801 1.6140 8.6248 53.7659 10.2630 4.5898 21.7752 44.0076 12.9647 26.9555 24.3097 15.4483 22.4376 21.6108 6.2347 11.6794 41.3681 1.6625 50.7405 60.2616 10.7517 71.3322 31.0907 33.8401 27.9116 7.6698 2.2103 6.7343 6.1875 13.6825 13.6403 6.0165 19.0232 32.3100 15.9815 4.5681 48.3042 1.8025 78.2156 28.5142 20.2461 1.0341 12.5595 11.7564 9.4057 14.4397 4.2295 39.2256 6.3541 13.2328 2.0902 18.9242 0.2916 43.0716 1.6394 39.0701 75.7879 12.1742 73.7214 12.2118 13.8763 28.3752 17.2080 33.0451 14.0676 22.6371 42.0170 21.9236 31.7834 1.1603 7.3813 3.0378 33.0765 9.8113 21.7739 12.4478 7.5148 1.4661 2.6020 14.4960 56.7167 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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