Gaussian 09 GINC-KIMIK2075 CBGUSER 000189887 EM64L-G09RevD.01 24-Oct-2017 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 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,20,15,9,10,7,8,11,16,12,18,19,14,21,22,17,13,6,3,4,5,2,1/E:(2,3)(6,7)(8,9)(13,14)(16,17)(22,23)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:54OOO1OONCCCCCCC3C3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s1s11;s1s3;s13;;s2s15;s2;s14;s14;s15;s4s17s18;s5s17s19;s20;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s18;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19049.inp" -scrdir="/scratch/" chk=000189887.chk nprocshared=4 mem=3GB #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 000189887 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 20 23 23 23 24 24 24 25 25 25 12 13 16 17 13 21 24 22 25 7 8 11 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 14 18 19 16 20 38 39 40 41 21 22 21 42 22 43 23 44 45 46 47 48 49 50 51 52 53 54 1.4608 1.3794 1.469 1.3772 1.2103 1.3807 1.4503 1.37 1.4515 1.5025 1.5015 1.4961 1.5449 1.1106 1.1056 1.5448 1.1041 1.1115 1.5397 1.1015 1.1029 1.1024 1.1015 1.534 1.111 1.1125 1.103 1.1045 1.489 1.4026 1.3919 1.5259 1.5336 1.1073 1.1094 1.1059 1.1006 1.4216 1.4133 1.3958 1.0898 1.4111 1.0938 1.5264 1.1084 1.1082 1.0962 1.0962 1.0963 1.0943 1.0939 1.0973 1.0937 1.0959 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 16 21 22 7 7 8 6 6 6 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 6 6 6 12 12 34 1 1 1 11 11 36 1 1 3 13 13 18 16 16 16 20 20 38 2 2 2 15 15 40 2 2 21 14 14 21 14 14 22 15 15 15 23 23 44 4 4 17 5 5 17 20 20 20 46 46 47 4 4 4 49 49 50 5 5 5 52 52 53 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 17 24 25 8 11 11 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 3 14 14 18 19 19 20 38 39 38 39 39 15 40 41 40 41 41 21 22 22 21 42 42 22 43 43 23 44 45 44 45 45 17 18 18 17 19 19 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.6531 116.8673 117.5036 118.5971 105.073 112.0697 112.23 108.2336 106.475 112.1256 110.7985 112.0049 107.0771 108.258 112.2585 106.2752 112.2774 110.6927 106.9232 105.9267 111.094 110.965 111.5474 110.9809 106.4102 105.8056 111.0879 111.1334 110.9315 111.5155 106.4524 106.8148 110.3555 113.9471 109.3659 110.0525 106.277 108.7341 109.2497 101.6346 112.8936 112.9295 110.7418 121.2652 110.4767 128.258 120.8304 117.8549 121.3147 110.9189 110.0234 109.4661 110.4735 110.4459 105.3678 102.8391 106.8206 109.6826 113.3354 113.4729 110.1939 124.9858 116.6181 118.2764 119.1317 119.1187 121.7475 119.448 121.3512 119.2001 111.4835 109.9282 109.9545 109.659 109.6895 105.9765 114.3135 124.4752 121.2093 127.4553 111.9194 120.6178 111.1512 111.727 111.681 107.3462 107.3351 107.3597 110.2647 110.4147 101.5727 111.9281 110.9913 111.216 109.9824 101.5446 110.0726 112.0349 110.9427 111.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 17 17 17 16 16 24 24 21 21 21 25 25 22 22 22 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 1 1 3 3 13 13 19 19 13 13 18 18 20 20 20 38 38 38 39 39 39 16 16 16 38 38 38 39 39 39 2 2 22 22 2 2 21 21 14 14 42 42 14 14 43 43 15 15 15 44 44 44 45 45 45 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 13 13 16 16 16 17 17 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 11 36 37 3 14 15 40 41 21 22 17 18 49 50 51 17 19 52 53 54 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 18 19 18 19 21 42 21 42 22 43 22 43 2 40 41 2 40 41 2 40 41 23 44 45 23 44 45 23 44 45 4 18 4 18 5 19 5 19 4 17 4 17 5 17 5 17 46 47 48 46 47 48 46 47 48 79.683 -43.9275 -160.986 -0.0815 179.8121 -161.042 79.3983 -40.0175 -34.3094 149.7521 178.4858 -0.9945 62.4291 -61.7774 -179.8353 -3.1894 177.8148 -62.5374 178.6647 59.9964 -25.2056 93.9567 -149.2472 96.9334 -143.9043 -27.1083 25.5508 150.0471 -93.3921 -96.4842 28.0122 144.573 87.332 -153.8778 -34.4134 -154.7085 -35.9183 83.5461 15.2942 136.5889 -105.2422 -101.0992 20.1954 138.3643 139.4082 -99.2972 18.8718 -16.1553 104.3156 -137.358 -140.6404 -20.1695 98.1568 99.9531 -139.576 -21.2497 0.503 -120.0697 121.4583 -120.4988 118.9284 0.4565 121.0292 0.4564 -118.0156 174.17 -64.4231 62.165 54.7378 176.1447 -57.2672 -61.6573 59.7497 -173.6623 -1.5036 178.5267 178.3806 -1.5891 179.8128 0.329 -0.2185 -179.7023 179.7904 0.1071 -0.1792 -179.8625 -172.3529 -57.4199 69.2499 65.1099 -179.9571 -53.2873 -50.2292 64.7038 -168.6264 -179.5098 58.6697 -57.6325 -57.2342 -179.0546 64.6431 58.9394 -62.881 -179.1833 4.2118 -176.2891 -179.9113 -0.4122 -2.6893 176.2281 -178.9113 0.0062 179.9649 0.5187 -0.5653 179.9884 179.3577 0.284 -0.9522 179.9741 -179.7991 60.313 -59.9565 -57.823 -177.7109 62.0197 58.1704 -61.7175 178.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 16028 LenP2D= 48196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00094 0.00146 0.00237 0.00379 0.00393 0.00413 0.00483 0.00541 0.00839 0.00912 0.01031 0.01258 0.01288 0.01760 0.01881 0.01943 0.01968 0.02016 0.02050 0.02084 0.02092 0.02118 0.02171 0.02228 0.02423 0.02618 0.03568 0.03664 0.03771 0.04296 0.04717 0.04834 0.04847 0.04893 0.05007 0.05311 0.05410 0.05506 0.05541 0.05542 0.05603 0.05683 0.05745 0.05805 0.06047 0.06164 0.06206 0.06829 0.07063 0.08210 0.08338 0.08416 0.08526 0.08620 0.09045 0.09571 0.09943 0.10054 0.10603 0.10674 0.11182 0.11553 0.11663 0.12149 0.12212 0.12427 0.13451 0.13995 0.14285 0.15834 0.15985 0.16001 0.16004 0.16013 0.16027 0.16044 0.16067 0.16090 0.16182 0.16462 0.18289 0.20739 0.21295 0.21761 0.22003 0.22742 0.23261 0.23445 0.23594 0.23669 0.23995 0.24935 0.25060 0.25154 0.25241 0.25338 0.26205 0.26343 0.26989 0.27902 0.28362 0.28997 0.29299 0.29717 0.30235 0.30840 0.31433 0.32298 0.32403 0.32492 0.32567 0.32701 0.32746 0.32769 0.32811 0.32938 0.33056 0.33153 0.33240 0.33330 0.33341 0.33390 0.33487 0.33516 0.33568 0.33696 0.33886 0.33983 0.34001 0.34084 0.34109 0.34123 0.34193 0.34269 0.34321 0.34370 0.34408 0.34726 0.35513 0.37262 0.37350 0.38286 0.39406 0.39900 0.42266 0.44046 0.45226 0.45702 0.46988 0.49513 0.49550 0.52604 0.56587 0.80678 0.91832 RFO step: Lambda=-1.20851144D-08. 1 2 3 0.00142000 0.00000113 0.00000000 0.00000093 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.08862 2.09029 2.09013 2.09116 2.09187 2.07864 2.09237 2.08141 2.08014 2.02072 2.06003 2.04704 2.11103 1.80885 1.97355 1.99937 1.86792 1.89847 1.92593 1.92144 1.96380 1.88563 1.84769 1.93485 1.89127 1.98919 1.91529 1.88365 1.82884 1.92829 1.94613 1.94458 1.94310 1.87409 1.80656 1.92080 1.96024 1.93078 1.96601 1.87964 1.89585 1.90091 1.97965 1.90624 1.90127 1.87897 1.93252 1.90192 1.83276 1.92937 1.93997 1.92486 2.13921 1.95507 2.18888 2.12165 2.05952 2.10201 1.95520 1.91261 1.89541 1.91599 1.91796 1.86435 1.86467 1.90507 1.89127 1.94858 1.94558 1.90709 2.12987 2.07832 2.06962 2.08196 2.07400 2.12712 2.10271 2.09959 2.08082 1.96207 1.90880 1.91259 1.91156 1.90982 1.85598 2.01006 2.15796 2.11474 2.19019 1.99686 2.09516 1.94370 1.93733 1.93728 1.88193 1.88240 1.87856 1.93843 1.94370 1.83346 1.91317 1.91731 1.91641 1.93842 1.82001 1.94036 1.91454 1.91332 1.93566 1.48627 -0.63942 -2.70150 0.02063 -3.12810 3.11422 1.00466 -1.07060 -1.07028 2.18422 -3.05443 0.05603 1.02753 -1.11013 3.09946 -0.51543 2.67362 -0.81773 -2.87858 1.31777 -0.56465 1.51082 -2.70673 1.61048 -2.59724 -0.53161 0.69909 2.86463 -1.35450 -1.45923 0.70631 2.77037 1.50247 -2.70620 -0.61424 -2.71328 -0.63877 1.45319 0.21726 2.31365 -1.88682 -1.84327 0.25312 2.33584 2.33560 -1.85119 0.23153 -0.55530 1.50858 -2.68070 -2.68643 -0.62255 1.47136 1.48215 -2.73715 -0.64325 0.19796 -1.85898 2.31948 -1.88754 2.33870 0.23398 2.30404 0.24710 -1.85762 -3.04537 -0.93588 1.20774 1.16666 -3.00704 -0.86341 -0.88123 1.22826 -2.91130 0.00375 -3.13735 3.13797 -0.00313 3.13099 0.00432 -0.01110 -3.13778 3.13813 0.00856 -0.00297 -3.13255 -3.12391 -1.04230 1.09610 1.02829 3.10989 -1.03489 -1.00231 1.07929 -3.06549 -3.13982 1.01606 -1.01207 -1.01077 -3.13806 1.11699 1.03478 -1.09252 -3.12065 0.08227 -3.02904 3.11150 0.00019 -0.07335 3.01831 -3.10597 -0.01431 -3.09623 0.01244 0.02997 3.13864 3.11276 0.01581 -0.04072 -3.13767 -3.13978 1.04636 -1.04217 -1.01405 -3.11110 1.08356 1.01408 -1.08297 3.11168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.009752 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230476e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 20 23 23 23 24 24 24 25 25 25 12 13 16 17 13 21 24 22 25 7 8 11 9 26 27 10 28 29 10 30 31 32 33 12 34 35 36 37 14 18 19 16 20 38 39 40 41 21 22 21 42 22 43 23 44 45 46 47 48 49 50 51 52 53 54 1.4904 1.4041 1.4931 1.4032 1.2578 1.4063 1.466 1.399 1.4734 1.4977 1.4907 1.4864 1.576 1.1058 1.1034 1.5614 1.1033 1.1077 1.5629 1.1045 1.1036 1.1055 1.1042 1.5406 1.1051 1.114 1.1036 1.1002 1.4884 1.4193 1.4089 1.5293 1.5469 1.1079 1.107 1.1036 1.1108 1.4339 1.4271 1.4068 1.091 1.4141 1.0931 1.5438 1.1089 1.1094 1.1053 1.1061 1.106 1.1066 1.107 1.1 1.1072 1.1014 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 12 16 21 22 7 7 8 6 6 6 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 6 6 6 12 12 34 1 1 1 11 11 36 1 1 3 13 13 18 16 16 16 20 20 38 2 2 2 15 15 40 2 2 21 14 14 21 14 14 22 15 15 15 23 23 44 4 4 17 5 5 17 20 20 20 46 46 47 4 4 4 49 49 50 5 5 5 52 52 53 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 17 24 25 8 11 11 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 3 14 14 18 19 19 20 38 39 38 39 39 15 40 41 40 41 41 21 22 22 21 42 42 22 43 43 23 44 45 44 45 45 17 18 18 17 19 19 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 115.7758 118.0364 117.2828 120.9517 103.633 113.0643 114.5489 107.0212 108.7684 110.3499 110.0912 112.5219 108.0393 105.8715 110.8573 108.3581 113.9708 109.7349 107.9278 104.7859 110.4863 111.4994 111.424 111.327 107.3756 103.5143 110.0601 112.3047 110.6258 112.6422 107.6935 108.6204 108.917 113.4203 109.2249 108.935 107.6582 110.7216 108.9712 105.0113 110.5432 111.1539 110.2886 122.568 112.0195 125.4111 121.563 118.0 120.437 112.0241 109.5856 108.5909 109.7796 109.8948 106.8215 106.8344 109.1534 108.3591 111.6436 111.4786 109.2697 122.0302 119.0805 118.5811 119.2859 118.8328 121.8755 120.4783 120.2952 119.223 112.422 109.3656 109.5849 109.5197 109.4235 106.3406 115.1663 123.6424 121.1669 125.4885 114.4141 120.0418 111.3638 111.0055 110.9961 107.8258 107.8525 107.6349 111.0641 111.3653 105.0497 109.6162 109.8542 109.8025 111.0628 104.2798 111.1751 109.6954 109.623 110.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 17 17 17 16 16 24 24 21 21 21 25 25 22 22 22 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 1 1 3 3 13 13 19 19 13 13 18 18 20 20 20 38 38 38 39 39 39 16 16 16 38 38 38 39 39 39 2 2 22 22 2 2 21 21 14 14 42 42 14 14 43 43 15 15 15 44 44 44 45 45 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 13 13 16 16 16 17 17 21 21 24 24 24 22 22 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 36 37 3 14 15 40 41 21 22 17 18 49 50 51 17 19 52 53 54 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 36 37 1 36 37 1 36 37 18 19 18 19 21 42 21 42 22 43 22 43 2 40 41 2 40 41 2 40 41 23 44 45 23 44 45 23 44 45 4 18 4 18 5 19 5 19 4 17 4 17 5 17 5 17 46 47 48 46 47 48 46 47 85.1492 -36.639 -154.7905 1.1837 -179.2191 178.4234 57.5583 -61.3463 -61.3261 125.1424 -174.9803 3.2372 58.8555 -63.6223 177.5692 -29.5717 153.1556 -46.8379 -164.9167 75.514 -32.4024 86.509 -155.1402 92.2035 -148.8851 -30.5343 40.0473 164.1253 -77.6128 -83.592 40.486 158.7479 86.0901 -155.0431 -35.1824 -155.4772 -36.6104 83.2503 12.5356 132.6611 -108.0113 -105.5157 14.6098 133.9373 133.9116 -105.9628 13.3647 -31.7561 86.5029 -153.529 -153.8632 -35.6043 84.3639 84.9791 -156.762 -36.7938 11.255 -106.6104 132.8015 -108.2438 133.8908 13.3027 131.9163 14.0508 -106.5373 -174.4477 -53.5873 69.2367 66.8794 -172.2602 -49.4362 -50.4602 70.4002 -166.7758 0.1842 -179.7875 179.7677 -0.2039 179.3922 0.2498 -0.6369 -179.7793 179.807 0.4959 -0.165 -179.4761 -178.9233 -59.6581 62.8678 58.9776 178.2428 -59.2313 -57.3659 61.8994 -175.5748 -179.8545 58.2641 -57.9409 -57.8663 -179.7477 64.0473 59.3401 -62.5413 -178.7463 4.7195 -173.5462 178.2821 0.0164 -4.1953 172.9357 -177.9514 -0.8205 -177.4066 0.7079 1.7087 179.8232 178.3361 0.9013 -2.3455 -179.7802 -179.8754 59.9718 -59.6951 -58.0816 -178.2345 62.0986 58.1193 -62.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.0251 -3.6040 0.9674 4.2457 -124.5221 -146.7626 -148.7668 -0.0832 7.2358 -2.8755 15.4951 -6.7455 -8.7496 -0.0832 7.2358 -2.8755 27.7114 32.6932 -12.3416 35.4119 31.2164 -39.4573 27.7224 20.1852 8.2755 -22.9521 -19054.1550 -1718.8019 -915.1455 335.2237 189.5030 412.0096 280.4606 -33.8510 316.1530 -3606.4788 -3549.7321 -425.6286 135.0968 8.5537 128.6056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,20,15,9,10,7,8,11,16,12,18,19,14,21,22,17,13,6,3,4,5,2,1/E:(2,3)(6,7)(8,9)(13,14)(16,17)(22,23)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:54OOO1OONCCCCCCC3C3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s1s11;s1s3;s13;;s2s15;s2;s14;s14;s15;s4s17s18;s5s17s19;s20;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s18;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360231 0.0656846 0.0608530 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= 280 282 282 282 282 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 15937 LenP2D= 47814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 280 280 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1170.24874181410 -1170.30155267571 -0.052810861615 -1170.57224120219 -0.270688526472 -1169.39289449085 1.179346711338 -1170.57462783870 -1.181733347855 -1170.70754826802 -0.132920429312 -1170.70885111627 -0.001302848250 -1170.70928297979 -0.000431863526 -1170.70939291892 -0.000109939126 -1170.70940029906 -0.000007380143 -1170.70930669107 0.000093607990 -1170.70931381065 -0.000007119585 -1170.70931160787 0.000002202780 -1170.70931418130 -0.000002573423 -1170.70931425439 -0.000000073088 -1170.70931425611 -0.000000001721 -1170.70931425620 -0.000000000098 -1170.70931425627 -0.000000000062 -1170.70931426 18 1.166159913976e+03 -7.102958562327e+03 2.581509628793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 7.96749153e-01 -1.41790753e+00 3.80603429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011655471 -0.016359023 0.008679739 -0.000704221 -0.009793391 0.002534084 -0.029439225 0.062354099 -0.022156268 0.001043681 -0.009982017 0.000482744 0.002566665 0.006012196 -0.004590884 0.011114798 -0.001404488 -0.018771396 -0.004277301 -0.001367057 0.015954929 -0.007381620 -0.005918342 0.014932002 -0.001934416 0.009905093 -0.005122418 -0.004209856 -0.004663151 -0.009791543 -0.005366477 -0.001018639 0.005909738 0.002521468 -0.006298670 0.001809384 0.034202036 -0.045684236 0.013489455 -0.015781122 0.006897890 0.000812085 0.001330005 -0.002639850 0.003702421 0.013471159 -0.001975669 -0.013498083 -0.012723616 0.009682971 -0.005437470 -0.000289843 -0.009024707 0.005393482 0.003759873 0.001534928 -0.001312593 0.000330033 -0.001303024 0.001173403 -0.000294839 0.009197765 -0.002386280 -0.023082907 0.002370351 0.003609915 0.006060619 -0.002191262 0.001951283 0.011762875 -0.003365824 -0.002841209 0.002187684 0.012076517 -0.011538200 -0.000274980 0.002270447 -0.002737645 0.001831452 -0.003458541 0.000882690 0.002424913 0.001148940 0.002778926 -0.001078186 0.000034347 -0.004066531 -0.001504906 0.001203731 0.000858125 0.001199818 0.000139412 -0.000681377 0.001483869 0.000048567 -0.001151005 -0.001883068 -0.001176346 -0.000221983 -0.002229574 0.001985180 0.004972026 -0.000689790 0.001859616 0.001094392 -0.003283843 0.000767597 -0.000785668 -0.008618082 0.002255684 -0.002775006 -0.000124874 0.000244322 0.002376051 -0.001203673 -0.002896615 0.001417950 0.007309645 0.002121865 0.004920755 0.001980312 -0.000345117 0.003541261 -0.000332118 0.000032909 0.000213361 0.000223246 -0.000800488 0.000521646 -0.000682120 -0.000053007 -0.000760064 -0.000319506 0.000595709 0.000612070 0.004905103 -0.003196894 0.002828305 0.000195917 0.006360227 0.001593024 -0.000118681 -0.001050648 -0.006404748 -0.006987748 -0.004426769 -0.000857918 -0.004735286 0.000151225 0.007087058 -0.003830829 -0.006085073 0.004620068 0.007076277 0.001273503 0.001271098 0.007580965 0.002521032 -0.002305568 0.005164823 0.001432726 -0.001829610 0.062354099 0.009275259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.73389851905 -1170.73391517047 -0.000016651415 -1170.73399307177 -0.000077901298 -1170.73399591717 -0.000002845400 -1170.73399617298 -0.000000255816 -1170.73399794966 -0.000001776679 -1170.73399857387 -0.000000624205 -1170.73399858492 -0.000000011054 -1170.73399858548 -0.000000000556 -1170.73399858545 0.000000000022 -1170.73399859 10 1.165029643827e+03 -7.053601048111e+03 2.557463775423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800762 -18.796939 -18.784098 -18.782204 -18.749872 -13.984656 -10.020420 -9.971650 -9.966993 -9.966041 -9.956861 -9.944344 -9.942971 -9.939368 -9.922356 -9.917963 -9.912550 -9.907938 -9.907375 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0.157147 0.159266 0.162055 0.162888 0.167003 0.173884 0.174948 0.178348 0.179628 0.181254 0.182146 0.187240 0.193304 0.195562 0.202089 0.207424 0.210850 0.216323 0.218869 0.225310 0.229368 0.233348 0.234719 0.239371 0.246221 0.247059 0.254124 0.257862 0.261373 0.264008 0.266192 0.273106 0.276151 0.282053 0.284066 0.287651 0.290333 0.294149 0.296379 0.298643 0.302073 0.305315 0.307144 0.313336 0.324759 0.329539 0.330876 0.338208 0.344569 0.349999 0.357341 0.358860 0.361687 0.369806 0.373186 0.376823 0.386945 0.392538 0.401032 0.403852 0.409087 0.413777 0.416029 0.421139 0.424411 0.430947 0.433704 0.438503 0.444135 0.451513 0.456152 0.469520 0.474822 0.478145 0.488436 0.490326 0.492957 0.507818 0.512240 0.529616 0.538223 0.554938 0.573119 0.584080 0.606264 0.615614 0.635925 0.644801 0.666415 0.669715 0.702684 0.728739 0.733385 0.754559 0.772107 0.785293 0.792317 0.804371 0.814073 0.825283 0.837514 0.846423 0.850743 0.858544 0.868771 0.876811 0.885808 0.898934 0.911273 0.931656 0.947480 0.960081 0.963434 0.964976 0.976506 0.983404 0.991721 1.002257 1.006125 1.014435 1.017973 1.024145 1.040659 1.046195 1.065325 1.070455 1.075121 1.077353 1.087231 1.093627 1.095025 1.108242 1.119584 1.128050 1.133993 1.136594 1.140460 1.148486 1.160409 1.178848 1.182615 1.187095 1.198594 1.204484 1.216756 1.229157 1.242365 1.257904 1.268238 1.278061 1.293492 1.349713 1.369518 1.430797 1.459949 1.502229 1.511612 1.709342 1.747339 1.780329 1.786644 1.818350 22.276648 22.477393 22.487126 22.502391 22.509407 22.521666 22.531269 22.581943 22.586859 22.597929 22.613834 22.619626 22.638360 22.646874 22.663079 22.681833 22.685102 22.722832 22.793255 31.538429 41.527995 41.545780 41.563848 41.570586 41.580226 29.116465 29.115806 29.116776 29.116822 29.117088 22.049617 15.955979 15.955520 15.955883 15.955260 15.958256 15.958746 15.958116 15.958612 15.953204 15.957820 15.958203 15.958210 15.952708 15.952885 15.959146 15.957276 15.958427 15.958485 15.957731 2.475449 2.470081 2.514309 2.637675 2.805773 1.670428 1.609519 1.433042 1.521760 1.646900 1.716297 1.565536 1.626706 1.438791 1.636962 1.660524 1.657776 1.576406 1.629914 1.644539 1.250489 1.351673 1.590541 1.529871 1.596515 1.543189 1.654292 1.689010 1.227080 1.193897 1.027571 1.173260 1.119759 1.260603 1.190555 1.469638 1.629386 1.529228 1.197934 1.132039 1.349565 1.509697 1.230179 1.309459 1.391490 1.213715 1.308143 1.386904 1.344843 1.204366 1.516330 1.562977 1.478212 1.661417 1.692805 1.264433 1.445654 1.305450 1.456622 1.443500 1.955810 2.017330 1.156121 1.753613 2.297911 2.220715 2.445231 1.822473 1.898867 1.763027 1.920562 1.704573 2.126787 2.097168 1.859416 1.890749 1.940213 1.322729 1.251857 1.255187 1.101458 1.198650 1.151955 1.405953 1.561063 1.498809 1.211572 1.368929 1.420459 1.220263 1.361571 1.332029 1.352368 1.592899 1.248939 1.271654 1.431791 1.435546 1.501792 1.255096 1.490651 1.004753 1.650551 1.389189 1.492399 1.390626 1.422174 1.229265 1.498710 1.843744 1.600370 1.405266 1.802326 1.588874 1.760241 1.239770 1.441836 1.356945 1.384019 1.483630 1.592295 1.423206 1.426123 1.598065 1.371081 1.551502 1.373812 1.354109 1.422781 1.472339 1.332485 1.468205 1.870996 1.859787 1.234825 1.629185 1.579841 1.647741 1.724482 1.417181 1.428934 1.577299 1.626828 1.965748 1.880929 1.557016 1.764302 1.665011 1.674492 1.752263 1.989534 2.095641 2.003847 2.101546 2.104275 2.126453 2.065825 2.001570 2.045868 1.778894 2.499225 1.981292 2.207160 1.682011 2.334252 2.006975 2.234933 1.916637 2.258914 2.157983 2.107871 2.033247 1.768136 2.231019 1.967321 1.931791 1.946421 1.976752 2.385115 2.180074 2.691130 2.378480 2.100384 2.077828 2.070197 2.273574 2.446273 2.617861 2.400398 2.627634 2.539738 2.438097 2.517756 2.590427 2.727275 2.819209 2.712106 2.739354 2.628936 2.825999 2.798436 2.690528 2.872553 2.846894 2.839625 2.891219 2.948056 2.917168 2.940558 2.878220 2.911509 2.881217 2.965763 2.881707 2.814745 2.772781 2.993214 2.529778 2.764653 2.535297 2.633978 2.824528 2.666142 2.581400 2.684605 2.755233 2.760462 2.719631 2.785792 2.845822 2.717771 2.748044 2.979302 2.808071 2.645846 2.811736 2.704092 2.780831 2.725949 2.813666 2.983529 2.899037 2.738385 2.851368 2.869581 2.774624 3.080248 2.872819 2.948022 2.936142 2.895148 3.218741 3.765355 5.083740 5.372688 5.276703 5.354253 5.457257 57.408107 57.410287 57.410270 57.410001 57.392711 57.391495 57.408437 57.404684 57.408319 57.411375 57.383212 57.402024 57.388949 57.388230 57.373673 57.373699 57.391304 57.400305 57.384410 80.072474 105.847512 105.842961 105.841707 105.840158 105.840013 1.165029643827D+03 PT17122.900S 2017-10-24T02:47:41.000+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 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85936 0.94243 0.89107 1.05304 1.18806 1.20935 0.24727 0.35205 0.40850 1.13229 0.85937 0.93998 0.90731 1.01021 1.26858 1.17301 0.20724 0.40556 0.38230 1.13242 0.85925 0.96938 0.83736 1.23010 1.10777 1.08100 0.35704 0.27649 0.37597 1.13226 0.85940 0.93916 0.90141 1.18666 1.04441 1.22606 0.38642 0.22748 0.39800 1.13228 0.85938 0.94409 0.89088 1.04759 1.16860 1.23598 0.20477 0.36511 0.40626 1.15955 0.83073 0.84416 0.75872 0.88584 0.91611 1.16767 0.05392 0.07533 0.40712 1.17437 0.81417 0.73522 0.63094 0.90725 0.81481 0.90165 0.18482 0.10816 0.14697 1.17438 0.81418 0.73603 0.61870 0.88448 0.87812 0.85799 0.18673 0.13224 0.13440 1.17429 0.81425 0.72770 0.60126 0.91217 0.87932 0.87540 0.21440 0.12677 0.12880 1.17430 0.81426 0.72829 0.59738 0.91703 0.84761 0.90167 0.22357 0.07691 0.17473 1.17435 0.81418 0.73549 0.62849 0.79075 0.94868 0.88943 0.03063 0.19486 0.13880 1.17446 0.81403 0.75463 0.60733 0.67242 0.98413 0.92009 0.04258 0.21099 0.13137 1.17451 0.81377 0.80281 0.21190 0.92067 0.81082 0.76158 0.08347 0.11137 0.14750 1.17427 0.81383 0.74907 0.46138 0.88470 0.90917 0.84610 -0.05235 -0.18165 0.10292 1.17427 0.81416 0.72472 0.61875 0.86219 0.90121 0.90744 0.04363 0.15564 0.16834 1.17444 0.81403 0.75039 0.62553 0.82526 0.90512 0.84935 0.02128 0.15883 0.13222 1.17427 0.81391 0.76162 0.29008 0.78467 0.91709 0.88880 0.00280 0.10037 0.19570 1.17422 0.81394 0.73843 0.57974 0.90504 0.91284 0.85099 0.09913 0.18364 0.25258 1.17429 0.81396 0.74550 0.58683 0.89906 0.92163 0.82414 0.16858 0.19904 0.21202 1.17427 0.81429 0.72368 0.60185 0.86224 0.89879 0.90260 0.04700 0.16279 0.16426 1.17435 0.81386 0.76850 0.28980 0.92441 0.78617 0.86021 -0.05213 -0.01378 0.13228 1.17435 0.81385 0.77016 0.31080 0.91987 0.83191 0.81756 -0.05947 0.04742 0.15162 1.17422 0.81435 0.72651 0.67441 0.88006 0.91974 0.91969 0.14547 0.22329 0.22290 1.17433 0.81425 0.75163 0.68252 0.92403 0.82877 0.89479 0.17569 0.13549 0.15142 1.17434 0.81420 0.75417 0.67712 0.69475 0.98799 0.95998 0.05654 0.18328 0.19361 0.51628 0.25911 0.51486 0.25412 0.51690 0.26779 0.51601 0.26390 0.51643 0.25666 0.51654 0.25133 0.51727 0.25422 0.51656 0.25677 0.51343 0.27640 0.51304 0.25141 0.51270 0.25768 0.51387 0.25500 0.51372 0.29156 0.51068 0.28516 0.51192 0.25150 0.51781 0.27593 0.51069 0.20142 0.50651 0.20351 0.51396 0.28827 0.51435 0.29061 0.51512 0.26449 0.51471 0.27077 0.51455 0.27029 0.51621 0.25115 0.51623 0.25327 0.51495 0.24766 0.51841 0.26264 0.51808 0.26158 0.51383 0.24475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283449 -0.285847 -0.226761 -0.301268 -0.254944 -0.099149 -0.418346 -0.417261 -0.454363 -0.455742 -0.345670 -0.312043 0.161605 0.292555 -0.370353 -0.256442 0.070686 -0.510541 -0.545033 -0.351781 0.316314 0.221922 -0.700643 -0.532926 -0.495975 0.224610 0.231026 0.215310 0.220098 0.226909 0.232136 0.228511 0.226678 0.210171 0.235550 0.229611 0.231129 0.194722 0.204159 0.236581 0.206262 0.287889 0.289972 0.197764 0.195042 0.220386 0.214522 0.215155 0.232638 0.230505 0.237389 0.218953 0.220349 0.241428 0.00000 -13.98466 -10.02042 -9.97165 -9.96699 -9.96604 -9.95686 -9.94434 -9.94297 -9.93937 -9.92236 -9.91796 -9.91255 -9.90794 -9.90738 -9.90210 -9.89946 -9.89558 -9.88836 -9.88686 -9.88612 -0.99620 -0.97985 -0.96335 -0.94600 -0.91900 -0.84097 -0.78218 -0.72786 -0.71072 -0.69667 -0.69220 -0.66272 -0.65561 -0.64462 -0.63854 -0.62492 -0.59737 -0.57287 -0.55109 -0.54141 -0.52381 -0.51500 -0.50902 -0.49928 -0.48026 -0.46145 -0.45894 -0.44284 -0.43824 -0.43609 -0.42906 -0.42099 -0.41880 -0.40691 -0.40532 -0.39722 -0.39117 -0.39073 -0.38918 -0.38209 -0.38160 -0.37082 -0.36552 -0.36083 -0.35140 -0.34830 -0.34133 -0.33740 -0.33176 -0.32316 -0.31172 -0.31159 -0.30632 -0.30462 -0.29823 -0.29694 -0.29528 -0.29225 -0.28610 -0.28513 -0.28136 -0.27358 -0.27172 -0.25908 -0.24776 -0.22936 -0.22125 -0.19386 -0.18986 -0.16201 -0.07629 -0.02573 0.01430 0.01760 0.04602 0.05084 0.06294 0.07850 0.08203 0.08513 0.08886 0.09521 0.10204 0.10515 0.10949 0.11496 0.11726 0.11776 0.12191 0.12966 0.13202 0.13818 0.14128 0.15031 0.15319 0.15425 0.15715 0.15927 0.16205 0.16289 0.16700 0.17388 0.17495 0.17835 0.17963 0.18125 0.18215 0.18724 0.19330 0.19556 0.20209 0.20742 0.21085 0.21632 0.21887 0.22531 0.22937 0.23335 0.23472 0.23937 0.24622 0.24706 0.25412 0.25786 0.26137 0.26401 0.26619 0.27311 0.27615 0.28205 0.28407 0.28765 0.29033 0.29415 0.29638 0.29864 0.30207 0.30532 0.30714 0.31334 0.32476 0.32954 0.33088 0.33821 0.34457 0.35000 0.35734 0.35886 0.36169 0.36981 0.37319 0.37682 0.38694 0.39254 0.40103 0.40385 0.40909 0.41378 0.41603 0.42114 0.42441 0.43095 0.43370 0.43850 0.44414 0.45151 0.45615 0.46952 0.47482 0.47814 0.48844 0.49033 0.49296 0.50782 0.51224 0.52962 0.53822 0.55494 0.57312 0.58408 0.60626 0.61561 0.63592 0.64480 0.66642 0.66971 0.70268 0.72874 0.73338 0.75456 0.77211 0.78529 0.79232 0.80437 0.81407 0.82528 0.83751 0.84642 0.85074 0.85854 0.86877 0.87681 0.88581 0.89893 0.91127 0.93166 0.94748 0.96008 0.96343 0.96498 0.97651 0.98340 0.99172 1.00226 1.00613 1.01444 1.01797 1.02415 1.04066 1.04620 1.06532 1.07046 1.07512 1.07735 1.08723 1.09363 1.09503 1.10824 1.11958 1.12805 1.13399 1.13659 1.14046 1.14849 1.16041 1.17885 1.18262 1.18709 1.19859 1.20448 1.21676 1.22916 1.24237 1.25790 1.26824 1.27806 1.29349 1.34971 1.36952 1.43080 1.45995 1.50223 1.51161 1.70934 1.74734 1.78033 1.78664 1.81835 22.27665 22.47739 22.48713 22.50239 22.50941 22.52167 22.53127 22.58194 22.58686 22.59793 22.61383 22.61963 22.63836 22.64687 22.66308 22.68183 22.68510 22.72283 22.79325 31.53843 41.52800 41.54578 41.56385 41.57059 41.58023 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13239 0.85930 0.94674 0.90775 1.04046 1.17152 1.20529 0.25722 0.35847 0.41098 1.13232 0.85941 0.93913 0.92157 0.97025 1.33685 1.12298 0.18328 0.44905 0.37488 1.13252 0.85917 0.97327 0.85954 1.22928 1.07588 1.07269 0.38185 0.28621 0.38958 1.13232 0.85938 0.94209 0.90858 1.17157 0.99950 1.26113 0.38299 0.20270 0.42814 1.13231 0.85941 0.94267 0.90034 1.03713 1.16281 1.23344 0.21978 0.35869 0.43146 1.15947 0.83083 0.83841 0.73939 0.88993 0.89592 1.20447 0.04293 0.04044 0.43507 1.17437 0.81417 0.73420 0.64063 0.93511 0.80968 0.87359 0.21668 0.09391 0.14227 1.17438 0.81417 0.73590 0.62543 0.87709 0.88954 0.85044 0.18886 0.17196 0.11411 1.17434 0.81427 0.72643 0.61307 0.91312 0.86450 0.86835 0.21754 0.11750 0.13001 1.17434 0.81427 0.72750 0.60878 0.92183 0.84498 0.88078 0.24635 0.09258 0.13414 1.17434 0.81419 0.73584 0.61762 0.79570 0.93844 0.89785 0.02681 0.18474 0.14917 1.17447 0.81403 0.75234 0.61707 0.66089 0.98512 0.92255 0.03794 0.20035 0.14358 1.17461 0.81379 0.80195 0.25462 0.90539 0.79650 0.74702 0.07912 0.10717 0.15193 1.17431 0.81386 0.74925 0.47722 0.87834 0.90647 0.83668 -0.06221 -0.18737 0.12466 1.17428 0.81423 0.72670 0.60905 0.85620 0.92552 0.88422 0.04599 0.20042 0.13354 1.17445 0.81409 0.74650 0.63741 0.79252 0.96537 0.81315 0.03685 0.17765 0.10923 1.17434 0.81394 0.75922 0.33708 0.78208 0.90626 0.87038 0.00853 0.08395 0.17223 1.17426 0.81396 0.73963 0.59017 0.89992 0.91332 0.83758 0.11085 0.17529 0.25153 1.17432 0.81396 0.74708 0.59044 0.89891 0.92446 0.80872 0.16136 0.19347 0.21480 1.17430 0.81432 0.72386 0.60769 0.85477 0.91578 0.88061 0.05554 0.17444 0.14057 1.17442 0.81388 0.76892 0.32747 0.91069 0.77980 0.85173 -0.03664 -0.01937 0.14323 1.17442 0.81389 0.76835 0.34429 0.91486 0.82011 0.80539 -0.07843 0.03046 0.15760 1.17426 0.81437 0.72514 0.68510 0.87790 0.91759 0.90476 0.15620 0.22861 0.20376 1.17435 0.81430 0.74862 0.68814 0.91210 0.80082 0.92021 0.18033 0.12683 0.16706 1.17438 0.81431 0.75072 0.68234 0.69611 0.96368 0.96555 0.06778 0.19003 0.19443 0.51770 0.25022 0.51542 0.25069 0.51715 0.25437 0.51660 0.26916 0.51536 0.26558 0.51548 0.25248 0.51601 0.25972 0.51410 0.27004 0.51633 0.27265 0.51328 0.25838 0.51060 0.25436 0.51511 0.25000 0.51269 0.29108 0.51081 0.27576 0.51109 0.24323 0.51513 0.30286 0.51050 0.20531 0.50586 0.20142 0.51370 0.28929 0.51372 0.29443 0.51115 0.27152 0.51073 0.27795 0.51062 0.27564 0.51111 0.25791 0.51177 0.26317 0.51311 0.24510 0.51369 0.28128 0.51394 0.25724 0.51126 0.23840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290119 -0.289716 -0.259987 -0.288405 -0.278037 -0.076856 -0.434628 -0.441884 -0.439105 -0.445543 -0.334692 -0.308338 0.167908 0.288787 -0.370145 -0.267222 0.091981 -0.506496 -0.527524 -0.341874 0.285880 0.249051 -0.687712 -0.532753 -0.499323 0.232083 0.233889 0.228485 0.214235 0.219057 0.232039 0.224265 0.215855 0.211012 0.228343 0.235036 0.234891 0.196232 0.213424 0.245689 0.182018 0.284194 0.292716 0.197008 0.191857 0.217329 0.211316 0.213739 0.230979 0.225062 0.241793 0.205037 0.228821 0.250347 0.00000 8.44528082e-01 -1.21852040e+00 6.20567939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1466 -3.0972 1.5773 4.0851 -122.7784 -142.5395 -153.2137 6.1707 9.4690 -3.6488 16.7321 -3.0290 -13.7031 6.1707 9.4690 -3.6488 68.3724 38.3603 -15.3589 44.1803 39.8548 -34.0258 24.2845 20.4672 7.3693 -17.9382 -19036.1869 -1808.2225 -901.0265 431.5272 316.6761 417.3135 227.3217 33.5918 292.3193 -3605.5540 -3641.4448 -451.6165 88.8990 12.5173 119.7062 0 -1170.7339986 9.541E-9 7.083E-6 12.4399272,-2.2519727,-10.1879545,4.587796,7.0399394,-2.712796 C01 [X(C19H29N1O5)] 0.8445281 -1.2185204 0.6205679 @ -0.000003414 -0.000005875 0.000016944 0.000024772 0.000011776 -0.000023019 -0.000001128 -0.000003736 0.000004634 -0.000011470 0.000002771 -0.000009796 0.000000829 0.000019969 -0.000000397 0.000008539 -0.000011507 -0.000000434 -0.000003844 0.000003733 0.000010585 -0.000000830 0.000005504 -0.000016203 0.000007537 0.000008136 -0.000005362 -0.000003317 -0.000008667 0.000014590 -0.000016202 0.000010038 0.000000089 0.000005042 -0.000002191 -0.000011719 0.000001886 0.000006594 -0.000011662 -0.000000404 -0.000002200 0.000006144 -0.000014491 0.000005493 0.000002875 0.000003002 -0.000005764 -0.000000520 -0.000026429 0.000004148 0.000019976 -0.000005181 0.000004500 -0.000009758 -0.000001778 0.000006854 0.000004023 0.000012753 -0.000003572 -0.000000071 0.000017938 -0.000005670 0.000003292 -0.000008526 -0.000024922 0.000004339 -0.000002610 -0.000004603 0.000001457 0.000000705 -0.000006588 0.000002513 0.000008212 -0.000008220 0.000015371 0.000002183 0.000001517 0.000000924 0.000000542 -0.000001018 -0.000004079 -0.000000859 -0.000001771 -0.000001264 0.000000822 -0.000001343 0.000000461 -0.000002854 -0.000005093 0.000004433 -0.000004647 0.000004157 0.000002642 0.000001997 0.000001568 0.000002837 0.000001286 0.000003664 -0.000006783 -0.000003264 -0.000001048 0.000001274 0.000005983 -0.000001770 -0.000004048 0.000000646 -0.000004434 0.000005629 0.000005031 -0.000002251 0.000002074 -0.000001269 0.000001608 -0.000001210 0.000008182 0.000000041 -0.000002396 -0.000002776 0.000001182 -0.000003786 0.000003847 -0.000001374 0.000004671 0.000000253 0.000001605 0.000000456 0.000000577 -0.000000823 -0.000001147 -0.000004206 0.000001648 0.000000134 0.000000114 -0.000000524 0.000000864 -0.000001057 0.000001536 -0.000003102 -0.000003801 0.000003094 -0.000001776 0.000001673 0.000002429 -0.000002668 0.000001737 -0.000000472 -0.000003570 0.000000939 -0.000002789 -0.000003960 0.000000184 -0.000000462 -0.000003596 -0.000003068 0.000001917 -0.000001601 0.000001627 0.000003345 0.000001453 -0.000001411 -0.000000139 -0.000000755 322.20699999999977 AuxInfo=1/0/N:23,24,25,20,15,9,10,7,8,11,16,12,18,19,14,21,22,17,13,6,3,4,5,2,1/E:(2,3)(6,7)(8,9)(13,14)(16,17)(22,23)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:54OOO1OONCCCCCCC3C3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s1s11;s1s3;s13;;s2s15;s2;s14;s14;s15;s4s17s18;s5s17s19;s20;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s18;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000189887 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H29NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,20,15,9,10,7,8,11,16,12,18,19,14,21,22,17,13,6,3,4,5,2,1/E:(2,3)(6,7)(8,9)(13,14)(16,17)(22,23)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:54OOO1OONCCCCCCC3C3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s1s11;s1s3;s13;;s2s15;s2;s14;s14;s15;s4s17s18;s5s17s19;s20;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s18;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24906.inp" -scrdir="/scratch/" chk=000189887-Freq.chk nprocshared=4 mem=3GB #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 000189887 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000401 0.000064 0.087228 0.023519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.092262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.3735964788 308 716 308 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H29NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,20,15,9,10,7,8,11,16,12,18,19,14,21,22,17,13,6,3,4,5,2,1/E:(2,3)(6,7)(8,9)(13,14)(16,17)(22,23)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:54OOO1OONCCCCCCC3C3CCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s1s11;s1s3;s13;;s2s15;s2;s14;s14;s15;s4s17s18;s5s17s19;s20;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s18;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5360230 0.0656846 0.0608530 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 15937 LenP2D= 47814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 281 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1170.28705533633 -1170.28439317053 0.002662165799 -1170.54248761439 -0.258094443862 -1169.67746709493 0.865020519464 -1170.65277617933 -0.975309084404 -1170.72855421040 -0.075778031063 -1170.73361151604 -0.005057305644 -1170.73387175212 -0.000260236081 -1170.73396457193 -0.000092819810 -1170.73397577151 -0.000011199586 -1170.73397214707 0.000003624446 -1170.73397759661 -0.000005449543 -1170.73397563973 0.000001956882 -1170.73397788481 -0.000002245077 -1170.73397796396 -0.000000079155 -1170.73397796581 -0.000000001847 -1170.73397796597 -0.000000000161 -1170.73397796602 -0.000000000052 -1170.73397797 18 1.165029793448e+03 -7.053601088633e+03 2.557463720741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 600000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 5.28D+02 1.16D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.05D+02 2.72D+00. 162 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 6.89D-01 5.94D-02. 162 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.82D-04 1.18D-03. 85 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.29D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.24D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.42D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 741 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.531 -2.256 237.803 -12.835 0.026 157.239 503.382 8.815 457.469 -43.339 1.636 260.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7838.300S 2017-10-24T03:20:32.000+02:00 -18.80075 -18.79694 -18.78410 -18.78220 -18.74988 -13.98465 -10.02043 -9.97166 -9.96700 -9.96605 -9.95686 -9.94434 -9.94297 -9.93937 -9.92235 -9.91796 -9.91255 -9.90794 -9.90738 -9.90210 -9.89945 -9.89558 -9.88835 -9.88686 -9.88612 -0.99620 -0.97984 -0.96335 -0.94600 -0.91901 -0.84097 -0.78218 -0.72786 -0.71072 -0.69667 -0.69220 -0.66272 -0.65561 -0.64463 -0.63854 -0.62492 -0.59737 -0.57287 -0.55109 -0.54141 -0.52381 -0.51500 -0.50902 -0.49928 -0.48026 -0.46145 -0.45894 -0.44284 -0.43824 -0.43609 -0.42906 -0.42098 -0.41880 -0.40691 -0.40532 -0.39722 -0.39117 -0.39073 -0.38917 -0.38209 -0.38160 -0.37082 -0.36552 -0.36083 -0.35140 -0.34830 -0.34134 -0.33741 -0.33176 -0.32316 -0.31172 -0.31160 -0.30632 -0.30462 -0.29823 -0.29693 -0.29528 -0.29225 -0.28610 -0.28512 -0.28136 -0.27358 -0.27172 -0.25908 -0.24777 -0.22936 -0.22126 -0.19386 -0.18987 -0.16201 -0.07630 -0.02574 0.01429 0.01760 0.04602 0.05084 0.06294 0.07850 0.08203 0.08513 0.08886 0.09521 0.10205 0.10516 0.10950 0.11496 0.11726 0.11776 0.12191 0.12967 0.13202 0.13819 0.14128 0.15031 0.15320 0.15425 0.15715 0.15927 0.16205 0.16289 0.16701 0.17389 0.17494 0.17835 0.17963 0.18126 0.18215 0.18725 0.19331 0.19557 0.20210 0.20743 0.21085 0.21632 0.21887 0.22531 0.22938 0.23336 0.23473 0.23937 0.24623 0.24707 0.25413 0.25788 0.26138 0.26402 0.26621 0.27311 0.27615 0.28206 0.28407 0.28766 0.29035 0.29415 0.29640 0.29867 0.30209 0.30532 0.30715 0.31334 0.32476 0.32955 0.33088 0.33819 0.34459 0.35000 0.35732 0.35886 0.36169 0.36981 0.37317 0.37683 0.38695 0.39255 0.40104 0.40385 0.40906 0.41378 0.41602 0.42112 0.42441 0.43094 0.43373 0.43845 0.44411 0.45154 0.45615 0.46952 0.47481 0.47817 0.48843 0.49033 0.49294 0.50782 0.51224 0.52963 0.53814 0.55493 0.57314 0.58410 0.60626 0.61560 0.63591 0.64477 0.66640 0.66970 0.70267 0.72874 0.73339 0.75455 0.77211 0.78529 0.79231 0.80437 0.81407 0.82528 0.83751 0.84642 0.85073 0.85854 0.86876 0.87681 0.88580 0.89892 0.91126 0.93165 0.94748 0.96008 0.96343 0.96498 0.97649 0.98340 0.99172 1.00226 1.00612 1.01443 1.01797 1.02415 1.04068 1.04620 1.06532 1.07045 1.07513 1.07736 1.08724 1.09363 1.09504 1.10827 1.11960 1.12805 1.13400 1.13661 1.14042 1.14850 1.16041 1.17885 1.18261 1.18710 1.19860 1.20448 1.21678 1.22916 1.24236 1.25791 1.26824 1.27805 1.29350 1.34973 1.36952 1.43079 1.45994 1.50222 1.51161 1.70934 1.74732 1.78032 1.78667 1.81832 22.27664 22.47740 22.48713 22.50239 22.50941 22.52167 22.53127 22.58195 22.58685 22.59793 22.61384 22.61962 22.63837 22.64688 22.66309 22.68184 22.68510 22.72283 22.79325 31.53843 41.52799 41.54578 41.56385 41.57058 41.58023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290102 -0.289732 -0.259991 -0.288382 -0.278044 -0.076840 -0.434686 -0.442026 -0.439118 -0.445326 -0.334753 -0.308353 0.167907 0.288871 -0.370125 -0.267193 0.091822 -0.506072 -0.527604 -0.341827 0.285610 0.249064 -0.687687 -0.532714 -0.499227 0.232099 0.233904 0.228527 0.214267 0.219052 0.232032 0.224200 0.215831 0.211045 0.228349 0.235021 0.234908 0.196233 0.213398 0.245676 0.182030 0.284081 0.292740 0.196991 0.191832 0.217319 0.211306 0.213729 0.230968 0.225046 0.241806 0.205023 0.228811 0.250303 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 O O O O O N C C C C C C C C C C C C C C C C C C C -0.290102 -0.289732 -0.259991 -0.288382 -0.278044 -0.076840 0.031317 0.000768 0.011966 -0.005296 0.104640 0.161577 0.167907 0.288871 0.039506 0.160513 0.091822 -0.221991 -0.234863 0.046997 0.285610 0.249064 -0.045334 0.165106 0.184910 0.00000 -8.94126946e-01 -1.33318843e+00 -7.65414281e-02 3.50531481e+02 -2.25605981e+00 2.37802889e+02 -1.28345642e+01 2.58823400e-02 1.57238635e+02 -13.7271 -2.4440 -0.0018 0.0001 0.0010 2.1629 6.8023 13.2598 19.2851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7488 12.6362 18.5360 25.9507 30.2201 46.2009 51.4254 51.8531 65.2529 80.1110 90.3330 98.4098 105.1631 119.6773 126.7671 135.8525 157.7214 173.1748 183.0925 196.6638 218.6926 224.5894 231.2271 237.7035 262.4129 275.6699 285.8210 315.6216 327.8853 356.8957 373.4877 397.4722 409.5642 425.9895 451.3433 461.1033 506.2727 539.4048 563.4940 582.0316 607.6878 638.7208 658.8373 695.3091 728.9356 733.5417 741.1559 764.0334 766.0684 802.4652 807.4807 824.1835 850.4511 857.7571 865.4442 876.2028 879.1399 902.0865 908.5914 910.3628 927.8098 934.3089 934.8259 937.1828 991.7801 1020.8478 1038.1298 1040.6938 1050.4285 1064.1139 1078.0338 1081.5786 1082.9874 1085.5054 1106.9459 1113.2633 1122.8680 1139.2281 1146.0910 1152.8484 1158.4120 1166.6904 1170.5687 1198.6041 1199.9907 1209.2031 1217.7763 1220.6102 1243.7652 1259.8405 1269.3834 1272.2290 1283.1068 1287.4582 1294.7246 1297.3440 1304.8360 1314.3874 1321.4212 1334.1595 1343.4401 1366.8122 1380.4292 1387.5819 1392.7681 1402.7626 1440.3816 1444.3692 1447.9431 1452.4539 1461.1528 1464.7524 1465.9510 1468.1120 1469.6638 1471.6899 1472.3285 1475.7782 1477.2715 1477.8660 1480.0994 1485.6675 1489.2986 1493.3354 1572.8968 1601.5827 1616.6585 2918.8150 2958.4902 2966.1781 2967.8525 2974.9384 2975.9864 2983.7515 2987.8454 2996.7708 3002.4945 3010.4150 3019.5289 3037.8595 3043.8217 3043.8571 3055.9793 3056.7625 3069.2890 3069.3772 3075.0935 3076.0653 3076.3959 3086.3902 3090.4616 3123.2784 3125.7293 3126.0645 3179.4174 3194.3418 3.2552 4.2457 3.9486 3.1798 4.1329 2.7376 2.1420 1.8442 4.6484 3.3783 3.8695 2.7729 3.1998 3.7938 2.5437 2.7557 2.3843 2.5540 2.0809 3.2290 1.9640 3.5204 1.1964 3.9007 2.6873 2.3464 2.9073 3.7471 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