Gaussian 09 GINC-KIMIK2062 CBGUSER 000026908 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29627.inp" -scrdir="/scratch/" chk=000026908.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026908 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 14 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 1 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 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 20 21 14 4 5 6 14 9 10 22 7 23 24 12 13 25 26 11 17 18 19 27 28 29 30 31 32 15 16 15 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4605 1.4632 1.4631 1.1611 1.5879 1.5711 1.547 1.4916 1.5406 1.5387 1.0977 1.5385 1.0979 1.094 1.3677 1.3681 1.0967 1.096 1.4914 1.5648 1.5602 1.5602 1.096 1.0946 1.0938 1.0942 1.0961 1.0936 1.395 1.3949 1.3948 1.0824 1.3949 1.0841 1.0863 1.0844 1.0968 1.0962 1.0963 1.0962 1.0955 1.0964 1.0955 1.0962 1.0965 1.0958 1.0961 1.0957 1.0941 1.0973 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 23 3 3 12 1 1 1 5 5 25 11 11 11 17 17 18 4 4 4 27 27 28 4 4 4 30 30 31 8 8 15 6 6 15 6 6 16 11 11 12 11 11 13 8 8 8 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 1 1 1 46 46 47 1 1 1 49 49 50 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 5 6 14 6 14 14 9 10 22 10 22 22 7 23 24 23 24 24 12 13 13 5 25 26 25 26 26 17 18 19 18 19 19 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 15 33 33 16 34 34 12 35 35 13 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 110.5219 110.5352 110.3828 110.0004 108.9951 108.394 109.569 106.8393 113.0038 113.2108 114.2779 108.8403 108.3861 106.3088 105.2234 115.0837 109.5101 107.4263 106.5322 111.6186 106.3269 117.9803 117.9764 124.0433 109.9698 110.6473 108.9137 110.5509 109.3878 107.3107 115.4082 111.2569 111.267 105.4202 105.4194 107.5499 110.3932 111.7772 111.8844 107.4194 106.8508 108.2874 112.0597 110.4776 111.6492 107.4075 108.6071 106.3877 120.0232 119.9824 119.9944 117.9827 125.0815 116.9359 117.9756 123.3839 118.6395 120.0032 121.4889 118.5079 120.0008 123.0578 116.9413 111.1005 111.5014 111.4962 106.9688 106.9665 108.5871 111.3322 111.9264 110.791 107.1455 107.8927 107.5511 111.9317 111.3347 110.7887 107.1404 107.5534 107.8897 110.6035 112.1747 110.6262 108.36 106.4877 108.3853 112.0164 110.3184 112.6503 104.5002 109.5461 107.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 2 2 14 14 3 3 20 20 -1 -2 179.8 estimate D2E/DX2|estimate D2E/DX2 179.1597 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 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 5 5 14 14 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 3 3 3 23 23 23 24 24 24 3 3 13 13 3 3 12 12 17 17 18 18 19 19 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 8 8 16 16 8 8 15 15 6 6 33 33 6 6 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 25 26 5 25 26 46 47 48 46 47 48 49 50 51 49 50 51 9 10 22 9 10 22 9 10 22 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 25 26 1 25 26 1 25 26 15 33 15 33 16 34 16 34 15 16 15 16 15 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 35 12 35 13 36 13 36 11 35 11 35 11 36 11 36 -178.1992 59.3851 -58.3405 59.2981 -63.1176 179.1567 58.8682 -62.2372 176.6091 -178.54 60.3547 -60.7991 -75.0356 169.0057 49.0048 162.3804 46.4216 -73.5793 178.7563 54.0119 -63.2637 -61.0941 174.1615 56.8859 62.2744 -62.47 -179.7456 -178.2677 -58.3223 56.7527 61.9309 -178.1237 -63.0488 -60.8154 59.13 174.205 120.5799 -59.3827 -119.0048 61.0326 0.0028 -179.9598 176.2249 -64.2734 57.369 -55.8977 63.604 -174.7537 56.781 176.2826 -62.075 57.4504 177.1797 -64.64 -69.8168 49.9124 168.0928 176.7839 -63.4869 54.6935 179.7938 -57.7335 60.2236 58.2203 -179.307 -61.3498 -57.4417 65.031 -177.0118 -179.9508 0.0491 0.0094 -179.9907 179.9596 -0.4177 -0.0005 179.6222 -179.9457 0.0379 60.0115 -120.0048 -59.8963 120.0874 179.9733 -60.802 60.755 -56.8392 62.3855 -176.0575 56.7734 175.9982 -62.4449 178.3868 -61.7215 58.3149 52.5924 172.4841 -67.4796 -59.5251 60.3666 -179.5971 61.7383 -178.3712 -58.303 -172.4616 -52.571 67.4972 -60.3435 59.547 179.6152 -179.9894 -0.0189 0.0269 179.9974 179.9984 0.0957 -0.0179 -179.9206 -0.0224 -179.9938 179.9777 0.0063 0.0047 179.9132 -179.6363 0.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86436 LenC2= 15436 LenP2D= 48045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00230 0.00230 0.00230 0.00234 0.00251 0.00290 0.00393 0.00421 0.00565 0.00744 0.00870 0.00883 0.01614 0.01815 0.02154 0.02158 0.02160 0.02227 0.02315 0.02365 0.02453 0.02503 0.03218 0.03557 0.04422 0.04646 0.04844 0.04885 0.05055 0.05069 0.05188 0.05280 0.05284 0.05345 0.05379 0.05387 0.05512 0.05514 0.05539 0.05562 0.05577 0.05591 0.05828 0.06785 0.07030 0.07067 0.07113 0.07454 0.07532 0.07761 0.08387 0.08583 0.09341 0.12145 0.12793 0.14861 0.15054 0.15234 0.15843 0.15987 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16015 0.16019 0.16036 0.16074 0.16119 0.16199 0.17485 0.17539 0.17812 0.18758 0.20774 0.21481 0.21921 0.22164 0.22596 0.23026 0.24752 0.25280 0.25777 0.26174 0.26457 0.26658 0.26802 0.27375 0.28487 0.28739 0.29152 0.29808 0.32662 0.33185 0.33924 0.33961 0.33986 0.34007 0.34047 0.34075 0.34082 0.34089 0.34095 0.34100 0.34106 0.34112 0.34113 0.34122 0.34135 0.34153 0.34156 0.34187 0.34215 0.34280 0.34327 0.34384 0.34447 0.34498 0.34535 0.34770 0.35262 0.35422 0.35514 0.35675 0.36235 0.36643 0.39823 0.42431 0.43880 0.46379 0.46675 0.50802 0.51258 1.25082 RFO step: Lambda=-3.19393172D-08. 1 2 3 0.00180058 0.00000123 0.00000000 0.00000066 0.00000002 0.00000002 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 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 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 2.80494 2.79314 2.79191 2.25532 3.01411 2.97271 2.92983 2.80359 2.92221 2.92262 2.09683 2.91567 2.08523 2.09083 2.67574 2.67686 2.11431 2.09158 2.92393 2.92939 2.94596 2.94594 2.08839 2.09029 2.08538 2.08989 2.08875 2.08507 2.68425 2.68065 2.66495 2.07091 2.66805 2.07269 2.07174 2.06763 2.08882 2.08965 2.08965 2.09078 2.08749 2.08890 2.08721 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0.00004 0.00003 0.00001 0.00001 -0.00017 -0.00016 2.80500 2.79323 2.79196 2.25529 3.01408 2.97272 2.92978 2.80368 2.92225 2.92263 2.09682 2.91562 2.08523 2.09078 2.67575 2.67684 2.11426 2.09152 2.92392 2.92940 2.94595 2.94593 2.08836 2.09029 2.08534 2.08988 2.08873 2.08505 2.68426 2.68065 2.66489 2.07090 2.66803 2.07268 2.07174 2.06763 2.08881 2.08964 2.08964 2.09075 2.08748 2.08888 2.08719 2.09066 2.08901 2.08675 2.11683 2.08815 2.08539 2.08743 2.11828 1.95262 1.97451 1.94591 1.92967 1.91375 1.88284 1.92759 1.88072 1.92861 1.94882 1.97418 1.83177 1.92582 1.88817 1.88993 1.98973 1.91545 1.87235 1.87530 1.93375 1.87430 2.14358 2.08649 2.05308 1.95238 1.95058 1.87521 1.92235 1.89196 1.86782 1.96172 1.90770 1.90817 1.89058 1.88883 1.90612 1.91942 1.93603 1.95190 1.87967 1.88704 1.88755 1.93914 1.91219 1.96636 1.87748 1.88956 1.87595 2.09680 2.14707 2.03932 2.11161 2.08863 2.08294 2.11524 2.09744 2.07049 2.12578 2.09189 2.06551 2.12135 2.09361 2.06823 1.91182 1.95072 1.95015 1.87785 1.87788 1.89259 1.92309 1.94889 1.93519 1.88266 1.89009 1.88193 1.95020 1.92271 1.93499 1.88223 1.88179 1.88988 1.91380 1.98126 1.91249 1.88580 1.88503 1.88286 1.92962 1.90950 1.97319 1.87676 1.88579 1.88602 3.14313 3.11091 -2.82583 1.29256 -0.75143 1.24199 -0.92279 -2.96678 0.99109 -1.11978 3.05725 -3.06137 1.11094 -0.99521 -1.04869 -3.11242 1.06807 3.01561 0.95187 -1.15082 3.14136 0.95655 -1.10022 -1.01238 3.08599 1.02922 1.08888 -1.09594 3.13048 3.10486 -1.07403 0.95706 0.98357 3.08787 -1.16423 -1.12455 0.97976 3.01084 2.02447 -1.10811 -2.12803 1.02258 -0.04873 3.10188 3.05290 -1.15280 0.95605 -1.01888 1.05859 -3.11573 1.04572 3.12320 -1.05113 1.02353 3.09561 -1.10022 -1.17365 0.89843 2.98579 3.04601 -1.16509 0.92226 3.01983 -1.08283 0.95537 0.89323 3.07375 -1.17124 -1.14935 1.03118 3.06938 -3.13145 0.00981 0.00129 -3.14063 3.13145 -0.01444 -0.00159 3.13570 -3.13329 0.00899 1.05017 -2.09074 -1.03544 2.10684 3.13372 -1.06994 1.05453 -1.03987 1.03965 -3.11906 1.02472 3.10424 -1.05448 -3.12162 -1.02980 1.06929 1.01880 3.11063 -1.07347 -1.03475 1.05708 -3.12703 1.02969 3.12159 -1.06996 -3.11154 -1.01965 1.07199 -1.05689 1.03501 3.12665 3.14093 -0.00060 -0.00131 3.14035 -3.14125 0.00107 0.00100 -3.13986 0.00017 -3.14149 -3.14110 0.00044 0.00045 3.14132 -3.13691 0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.006742 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 20 21 14 4 5 6 14 9 10 22 7 23 24 12 13 25 26 11 17 18 19 27 28 29 30 31 32 15 16 15 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4843 1.4781 1.4774 1.1935 1.595 1.5731 1.5504 1.4836 1.5464 1.5466 1.1096 1.5429 1.1035 1.1064 1.4159 1.4165 1.1188 1.1068 1.5473 1.5502 1.5589 1.5589 1.1051 1.1061 1.1035 1.1059 1.1053 1.1034 1.4204 1.4185 1.4102 1.0959 1.4119 1.0968 1.0963 1.0941 1.1054 1.1058 1.1058 1.1064 1.1047 1.1054 1.1045 1.1063 1.1055 1.1043 1.1202 1.105 1.1035 1.1046 1.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 20 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 23 3 3 12 1 1 1 5 5 25 11 11 11 17 17 18 4 4 4 27 27 28 4 4 4 30 30 31 8 8 15 6 6 15 6 6 16 11 11 12 11 11 13 8 8 8 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 1 1 1 46 46 47 1 1 1 49 49 50 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 5 6 14 6 14 14 9 10 22 10 22 22 7 23 24 23 24 24 12 13 13 5 25 26 25 26 26 17 18 19 18 19 19 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 15 33 33 16 34 34 12 35 35 13 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.8739 113.1309 111.5011 110.5614 109.6465 107.8746 110.4453 107.7602 110.5034 111.6558 113.1112 104.9509 110.3472 108.1817 108.2885 114.0008 109.7507 107.2807 107.4365 110.7983 107.3935 122.8157 119.5495 117.6329 111.8641 111.7604 107.4432 110.1417 108.3998 107.0179 112.3946 109.3055 109.332 108.3214 108.2203 109.2141 109.9753 110.9293 111.8338 107.6973 108.1189 108.1476 111.1064 109.5596 112.6623 107.5718 108.263 107.4855 120.1399 123.0142 116.8458 120.9862 119.6716 119.3422 121.1944 120.1732 118.6319 121.7971 119.8574 118.3455 121.5434 119.9538 118.5028 109.5355 111.7691 111.7353 107.5948 107.597 108.436 110.1847 111.6631 110.8802 107.8679 108.2946 107.8248 111.7385 110.1636 110.8684 107.8434 107.8166 108.2823 109.6557 113.519 109.5796 108.0479 108.002 107.8761 110.5568 109.4098 113.0563 107.5297 108.0478 108.0599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 2 14 3 20 -1 180.0897 -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 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 5 5 14 14 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 3 3 3 23 23 23 24 24 24 3 3 13 13 3 3 12 12 17 17 18 18 19 19 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 8 8 16 16 8 8 15 15 6 6 33 33 6 6 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 25 26 5 25 26 46 47 48 46 47 48 49 50 51 49 50 51 9 10 22 9 10 22 9 10 22 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 25 26 1 25 26 1 25 26 15 33 15 33 16 34 16 34 15 16 15 16 15 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 35 12 35 13 36 13 36 11 35 11 35 11 36 11 -161.9793 73.9876 -43.1249 71.0809 -52.9522 -170.0647 56.8073 -64.139 175.1898 -175.3771 63.6766 -56.9946 -60.0484 -178.2909 61.2317 172.8152 54.5728 -65.9046 180.0444 54.86 -62.9861 -57.9466 176.8691 59.023 62.4452 -62.7392 179.4147 177.9362 -61.5082 54.8723 56.3977 176.9533 -66.6662 -64.3944 56.1612 172.5417 115.8878 -63.6049 -122.0338 58.4735 -2.8923 177.615 174.9066 -66.0607 54.7676 -58.3895 60.6432 -178.5285 59.9093 178.942 -60.2296 58.6575 177.3801 -63.0233 -67.2303 51.4923 171.0889 174.5363 -66.7411 52.8555 172.9746 -62.0899 54.6882 51.1332 176.0688 -67.1531 -65.8975 59.038 175.8162 -179.4188 0.5616 0.0831 -179.9365 179.4201 -0.8365 -0.0987 179.6447 -179.5248 0.516 60.171 -119.7882 -59.3299 120.7108 179.5493 -61.3024 60.4195 -59.5793 59.569 -178.7091 58.7132 177.8615 -60.4166 -178.8682 -59.0159 61.2518 58.3641 178.2163 -61.516 -59.2945 60.5578 -179.1746 59.0025 178.8589 -61.2976 -178.2769 -58.4205 61.423 -60.5548 59.3016 179.1451 179.9579 -0.039 -0.0804 179.9227 -179.9748 0.067 0.0647 -179.8935 0.0068 -179.9963 -179.9737 0.0232 0.0249 179.9836 -179.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3801980 0.1902828 0.1532991 -9.91525 -9.91385 -9.91006 -9.90759 -9.90352 -9.90268 -9.90157 -9.90122 -9.90004 -9.89970 -9.89862 -9.88243 -9.88048 -9.88029 -9.88006 -9.87731 -0.84836 -0.84464 -0.80636 -0.76894 -0.73917 -0.70068 -0.68973 -0.67459 -0.63912 -0.63522 -0.61929 -0.61747 -0.61706 -0.57922 -0.56223 -0.55269 -0.52538 -0.51648 -0.50443 -0.47045 -0.43703 -0.43339 -0.42643 -0.41507 -0.41202 -0.41090 -0.40173 -0.39472 -0.39199 -0.38933 -0.37810 -0.37230 -0.36693 -0.35805 -0.35229 -0.34896 -0.34332 -0.33266 -0.33061 -0.32734 -0.32219 -0.32152 -0.32025 -0.31868 -0.31571 -0.30567 -0.30190 -0.29746 -0.29399 -0.29113 -0.28979 -0.28574 -0.27675 -0.27575 -0.26888 -0.23415 -0.21807 -0.16049 -0.04315 -0.03066 0.00079 0.00554 0.06712 0.07315 0.07912 0.08265 0.08948 0.09676 0.10598 0.11005 0.11346 0.11591 0.11697 0.12204 0.12391 0.12817 0.13292 0.13639 0.14215 0.14887 0.15039 0.15095 0.15381 0.15802 0.16250 0.16597 0.16838 0.16929 0.17073 0.17405 0.17712 0.17958 0.19107 0.19255 0.19523 0.20093 0.20686 0.21120 0.21261 0.21376 0.21726 0.22122 0.22616 0.23660 0.23857 0.24289 0.24403 0.24651 0.26114 0.26537 0.27249 0.28013 0.28214 0.28398 0.29103 0.29337 0.30197 0.30462 0.31248 0.31594 0.31913 0.32508 0.33013 0.34067 0.34183 0.34427 0.35727 0.35994 0.37028 0.37811 0.39068 0.39205 0.39371 0.39683 0.40289 0.40694 0.41352 0.42105 0.42204 0.42739 0.43329 0.43462 0.44656 0.45306 0.45920 0.47106 0.47411 0.48046 0.48636 0.49681 0.50216 0.50897 0.51688 0.52165 0.54234 0.54314 0.55469 0.57701 0.58986 0.60567 0.62067 0.65005 0.65448 0.66914 0.67227 0.67855 0.69051 0.69438 0.69975 0.73493 0.75159 0.75797 0.77863 0.80810 0.82440 0.84423 0.85319 0.87655 0.89458 0.90740 0.91585 0.92728 0.94159 0.95683 0.96281 0.97234 0.98192 1.01017 1.01855 1.02330 1.04046 1.05197 1.06162 1.06575 1.06916 1.07670 1.07859 1.09884 1.10459 1.10776 1.12671 1.13384 1.13695 1.14473 1.14792 1.15366 1.15947 1.16757 1.17281 1.17957 1.20716 1.22398 1.24260 1.25787 1.26584 1.27339 1.28056 1.29569 1.30823 1.33298 1.37525 1.39008 1.41185 1.45986 1.47224 1.52011 1.54740 1.59020 22.36264 22.51831 22.56207 22.56875 22.58896 22.60386 22.60564 22.61465 22.62838 22.63700 22.64572 22.66380 22.66725 22.67498 22.70282 22.73954 22.74896 22.78246 22.84337 31.52906 31.54986 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 -2.8739 1.6153 -3.4658 4.7833 -134.2571 -128.6809 -132.0347 2.0323 -9.9120 5.6150 -2.5996 2.9767 -0.3771 2.0323 -9.9120 5.6150 -70.0114 3.7848 -10.9498 16.3190 4.4732 -16.6277 -17.0991 10.6440 -10.2363 20.1854 -6651.0948 -2842.7760 -1164.2810 -65.2653 -15.5479 66.7941 4.2611 -44.4972 20.3640 -1591.1360 -1327.9760 -691.9295 39.3638 -17.3684 61.1664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748425 0.1809340 0.1463187 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= 261 261 262 262 264 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 17391 NPrTT= 86436 LenC2= 15326 LenP2D= 47537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -849.800038807524 -849.946686626051 -0.146647818527 -850.198674293514 -0.251987667464 -849.391390616705 0.807283676809 -850.168615193984 -0.777224577279 -850.279474753288 -0.110859559304 -850.279878324049 -0.000403570762 -850.280008393780 -0.000130069730 -850.280024833359 -0.000016439579 -850.279906987466 0.000117845892 -850.279910509456 -0.000003521990 -850.279908438970 0.000002070487 -850.279910772959 -0.000002333989 -850.279910859470 -0.000000086511 -850.279910860466 -0.000000000996 -850.279910860588 -0.000000000121 -850.279910860636 -0.000000000048 -850.279910861 17 8.468135440426e+02 -5.430897603848e+03 2.004852682221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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. -1.13068010e+00 6.35496669e-01 -1.36353182e+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 7 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 1 0.008349069 0.003746441 -0.002941725 0.026287848 -0.019352876 0.063979807 0.010622959 -0.000894119 -0.006703625 0.006329250 -0.011417634 0.000880338 0.002680757 -0.006945019 0.007784782 0.068498815 -0.019305029 0.010312583 0.003293674 -0.013761542 -0.004451495 -0.047813001 0.011905097 -0.000518620 -0.004029764 0.003214932 0.001237273 0.001954428 0.004301578 -0.000122052 -0.013320667 0.004736703 -0.007437123 -0.030734520 0.002735078 0.022961646 -0.018363894 0.009255866 -0.019650925 -0.031206804 0.018871547 -0.069382317 0.000914160 -0.002183144 0.009608740 0.008290768 0.000571086 -0.011879492 0.009102096 -0.003046509 0.003347187 0.005207757 -0.001796844 0.000804354 0.005399086 -0.001255016 0.001055990 0.009967768 0.001168649 0.003680096 0.012734865 0.007699732 -0.009061797 -0.005572175 0.008542045 -0.003431144 0.004392163 -0.001626101 -0.000023577 -0.004305221 0.001567592 -0.004411955 -0.015403093 0.002732442 0.000904561 0.002432328 -0.002131870 0.005753516 0.002248362 -0.003461645 -0.004647733 0.002532511 -0.001817726 0.006641322 -0.007060070 0.001740749 0.002084216 0.003239327 -0.001241387 0.006683072 -0.001447116 -0.005241729 -0.003064851 0.005054470 0.005202447 -0.001613958 0.010013559 -0.003133810 0.002697500 0.006314231 -0.000753749 -0.004134276 -0.005642498 0.000549566 0.003852354 -0.007596710 0.002266083 -0.002185999 -0.004328206 0.000200782 0.003993772 0.003585526 0.004943248 -0.002936993 0.001320165 -0.004461269 -0.004869923 -0.006124314 -0.000061857 -0.001517483 0.002552945 -0.001914954 0.006071914 0.003523747 0.004986680 -0.001887546 0.002584415 -0.001856442 0.006027553 -0.005225180 0.003302254 -0.000824130 0.001093280 -0.004832794 -0.003861404 0.000647312 -0.003315902 0.005434008 -0.013187753 0.006941315 0.002689583 0.002926387 0.003967072 -0.003522840 -0.000622958 -0.006169052 -0.002751395 0.002568299 0.005656976 0.001557970 -0.014678381 0.001172059 -0.002209758 0.069382317 0.012833300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.303370640565 -850.303396685908 -0.000026045343 -850.303396623383 0.000000062525 -850.303396782308 -0.000000158925 -850.303396821119 -0.000000038811 -850.303396828580 -0.000000007461 -850.303396828659 -0.000000000079 -850.303396828610 0.000000000049 -850.303396829 8 8.456031450857e+02 -5.379147035955e+03 1.979745896922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008662 -13.986758 -9.957712 -9.941277 -9.923542 -9.922398 -9.920493 -9.915134 -9.914588 -9.908955 -9.908365 -9.906269 -9.906034 -9.905442 -9.904835 -9.904814 -9.886360 -9.885669 -9.885146 -9.885035 -9.881422 -0.836372 -0.831322 -0.792165 -0.765354 -0.735160 -0.698482 -0.678564 -0.670606 -0.633402 -0.632955 -0.619617 -0.616900 -0.616711 -0.575965 -0.555614 -0.546853 -0.525022 -0.513051 -0.495892 -0.469861 -0.433340 -0.428358 -0.421175 -0.413948 -0.407107 -0.404427 -0.398966 -0.392635 -0.390568 -0.377892 -0.377481 -0.372401 -0.366576 -0.359473 -0.349598 -0.343015 -0.341469 -0.333604 -0.331498 -0.326707 -0.321610 -0.321088 -0.316830 -0.315828 -0.312316 -0.306434 -0.302281 -0.297973 -0.292576 -0.290953 -0.289066 -0.285235 -0.280935 -0.275434 -0.271294 -0.229070 -0.216171 -0.157573 -0.045134 -0.037283 -0.008629 -0.006343 0.068306 0.070933 0.074963 0.077526 0.082701 0.095542 0.102617 0.107589 0.110809 0.112193 0.114689 0.119092 0.119592 0.126154 0.127538 0.133082 0.137804 0.143812 0.145751 0.147959 0.152088 0.154533 0.158382 0.160948 0.163524 0.165645 0.165915 0.172769 0.174581 0.176981 0.181096 0.187666 0.190351 0.192984 0.196792 0.205894 0.207713 0.208616 0.209942 0.213124 0.218198 0.226335 0.231301 0.234797 0.240356 0.246181 0.256078 0.261463 0.264745 0.273177 0.278606 0.282024 0.283961 0.291930 0.292857 0.300134 0.302984 0.312408 0.314863 0.320945 0.327753 0.330129 0.338918 0.341651 0.355970 0.357828 0.359788 0.370482 0.378866 0.384580 0.386735 0.387307 0.390961 0.395933 0.399648 0.414851 0.416938 0.421473 0.424596 0.432587 0.441133 0.446996 0.457651 0.460818 0.465953 0.468350 0.480235 0.489008 0.493662 0.502415 0.511625 0.517696 0.529104 0.541169 0.544218 0.571450 0.583161 0.586604 0.604794 0.624134 0.636501 0.643832 0.647251 0.659399 0.678950 0.686222 0.691592 0.731690 0.742478 0.753871 0.772543 0.801059 0.813550 0.831149 0.837378 0.853580 0.885461 0.909811 0.913686 0.917111 0.936124 0.946582 0.950881 0.963441 0.974928 1.000083 1.012087 1.017270 1.029673 1.039566 1.049758 1.057900 1.060686 1.069814 1.079896 1.085642 1.086297 1.089372 1.118624 1.129331 1.132579 1.137748 1.139955 1.142794 1.149746 1.161432 1.165211 1.172128 1.182989 1.202088 1.227307 1.240908 1.260387 1.264715 1.266866 1.285798 1.303131 1.325981 1.346678 1.379429 1.399757 1.443400 1.456910 1.490271 1.532085 1.549249 22.356283 22.502989 22.547030 22.559664 22.581854 22.590562 22.599789 22.607477 22.618881 22.629633 22.638660 22.659171 22.664063 22.667539 22.692811 22.712492 22.738395 22.757975 22.806797 31.518333 31.535968 22.047431 22.050097 15.958089 15.946968 15.960448 15.954252 15.959394 15.957766 15.955087 15.953692 15.957656 15.953833 15.957686 15.953573 15.956227 15.953776 15.956186 15.956332 15.956573 15.956644 15.956288 2.006033 1.864592 1.497971 1.430686 1.398196 1.399841 1.576208 1.547086 1.482996 1.490781 1.332506 1.336235 1.352454 1.445289 1.414004 1.465313 1.410499 1.420513 1.268629 1.201290 1.109719 1.118925 1.099619 1.110548 1.175404 1.168770 1.129684 0.979992 1.044495 1.160268 1.113771 1.136481 1.259449 1.204476 0.966830 1.084525 1.040501 1.108802 1.134900 1.160161 1.147667 1.070512 1.239738 1.107012 1.317766 1.493823 1.375357 1.315300 1.241702 1.244171 1.471473 1.457437 1.393960 1.471729 1.468417 1.135347 1.280264 1.663456 1.389510 1.471763 1.837339 1.804667 1.120444 1.141910 1.209150 1.194472 1.521184 1.098756 1.206989 1.351824 1.166205 1.251881 1.158136 1.085010 1.124167 1.211553 1.149397 1.318865 1.190016 1.202568 1.234548 1.148460 1.102022 1.166929 1.059792 1.096091 1.155242 1.022626 1.289300 1.120061 1.046260 1.130965 1.145001 1.116172 1.191411 1.282629 1.180033 1.361915 1.319013 1.372654 1.240537 1.189011 1.274756 1.465875 1.343478 1.500853 1.436233 1.265945 1.455003 1.471584 1.687857 1.614377 1.452321 1.357169 1.152691 1.530971 1.392858 1.487303 1.545985 1.434841 1.638169 1.372344 1.466280 1.736537 1.694533 1.280041 1.799497 1.732723 2.027758 1.852489 2.187878 1.840074 1.306615 2.096018 1.964758 2.078594 2.149365 2.110149 2.305473 2.065980 2.129708 1.805336 2.325996 1.985965 2.014059 1.870144 1.912583 1.794110 1.978105 2.068122 1.856616 1.791910 2.128763 1.932486 1.930431 1.842568 1.925404 1.877024 2.399980 1.909090 2.357898 2.589996 2.777530 2.409760 2.063862 2.059953 2.101623 2.231232 1.978244 2.146713 1.923720 2.242699 2.114900 2.555352 2.838557 2.880492 2.734485 3.097099 2.950568 2.854450 3.004795 2.862106 2.855652 3.041521 3.161905 3.042884 2.810956 3.069701 2.859790 3.025989 2.787972 2.751422 2.916512 2.781342 2.822530 2.803872 2.925357 2.657975 2.832167 2.733381 2.789831 2.674599 2.694275 2.617675 2.595866 2.646547 2.686320 2.634454 2.645146 2.699866 2.729554 2.880055 2.694859 2.724877 2.709170 2.651970 2.641160 2.807280 3.023126 2.888089 2.954999 2.974476 3.195955 3.410993 3.840909 3.159263 3.029433 3.383346 57.408258 57.406335 57.398985 57.407409 57.407105 57.407177 57.397932 57.409627 57.403802 57.398136 57.398122 57.397164 57.385793 57.401118 57.384513 57.385130 57.402532 57.401197 57.383276 80.058616 80.071628 8.456031450857D+02 PT9000.900S 2017-04-30T09:51:57.000+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 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0.28222 0.51508 0.24600 0.51087 0.27823 0.50885 0.25686 0.51058 0.24712 0.50875 0.24831 0.51001 0.27508 0.51359 0.25849 0.51417 0.23414 0.51773 0.26006 0.51742 0.25433 0.51876 0.23441 0.51125 0.26971 0.51167 0.27280 0.51160 0.27209 0.51088 0.28058 0.51306 0.26909 0.51070 0.26746 0.51318 0.26933 0.51091 0.28060 0.51063 0.26709 0.51356 0.25396 0.50905 0.30425 0.51333 0.26676 0.51613 0.25920 0.51319 0.26482 0.50797 0.30454 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 N 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 H -0.078249 -0.021630 0.258699 -0.077299 -0.485899 0.405286 -0.387705 0.133934 -0.729382 -0.744352 0.496898 -0.422392 -0.421013 -0.316618 -0.419028 -0.458105 -0.748183 -0.698738 -0.699020 -0.619596 -0.623155 0.208590 0.247766 0.210387 0.207049 0.238914 0.210900 0.234286 0.242296 0.242941 0.214915 0.227922 0.251693 0.222215 0.228242 0.246830 0.219041 0.215529 0.216310 0.208537 0.217840 0.221837 0.217496 0.208496 0.222286 0.232481 0.186701 0.219908 0.224666 0.221990 0.187485 0.00000 -1.08018102e+00 5.85753321e-01 -1.33423231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7455 1.4888 -3.3913 4.6104 -131.9555 -128.6722 -133.1337 2.2555 -9.7421 5.2282 -0.7017 2.5816 -1.8799 2.2555 -9.7421 5.2282 -65.1844 0.3108 -7.2389 21.1564 8.6747 -14.3807 -17.6146 9.3142 -7.6128 19.9120 -6979.8098 -2918.2574 -1173.5624 -81.9686 -8.5346 17.2318 24.1811 -31.7622 37.0030 -1644.3924 -1397.7079 -705.7340 46.2141 -12.5703 41.1716 0 -850.3033968 8.497E-9 1.002E-5 -0.521696,1.919355,-1.397659,1.6769229,-7.2429816,3.8870086 C01 [X(C19H30N2)] -1.080181 0.5857533 -1.3342323 @ 0.000009890 -0.000019628 -0.000005075 -0.000007548 0.000008095 -0.000034643 -0.000022099 0.000003925 -0.000024929 -0.000006378 0.000013416 -0.000002687 0.000008129 0.000001345 0.000000040 0.000032184 0.000032945 0.000008155 -0.000012127 -0.000005679 0.000019911 -0.000017709 0.000007741 -0.000003769 -0.000004463 -0.000016007 -0.000002903 -0.000006235 0.000000841 -0.000002984 0.000016993 -0.000004240 -0.000006867 -0.000017636 -0.000002950 0.000006259 0.000008552 -0.000005596 -0.000005816 0.000006147 -0.000016507 0.000052060 0.000003326 -0.000002113 -0.000002342 -0.000010750 -0.000002507 0.000001814 0.000010758 -0.000002470 0.000011253 0.000004847 -0.000005886 0.000000465 0.000004856 0.000002691 0.000004141 0.000007580 0.000034827 0.000016262 -0.000012987 0.000017432 -0.000001367 -0.000001657 0.000006462 -0.000002248 0.000002321 -0.000006295 -0.000002357 0.000007116 -0.000007951 0.000017305 0.000002587 -0.000003242 -0.000004530 -0.000010100 0.000011729 -0.000016392 -0.000000632 0.000000924 0.000003478 0.000001178 0.000000462 -0.000000170 0.000010895 -0.000007424 -0.000004170 -0.000004780 0.000000773 -0.000002290 0.000001286 0.000002454 -0.000000623 0.000000492 -0.000002231 -0.000002309 0.000000981 0.000001299 -0.000002002 -0.000007726 -0.000009146 0.000001869 -0.000001029 -0.000000218 0.000000442 0.000002740 -0.000000171 0.000000078 -0.000002264 0.000001695 -0.000005856 -0.000001381 0.000001152 0.000005373 -0.000004797 -0.000001412 0.000002462 0.000004118 0.000000359 0.000001165 -0.000001960 0.000001614 -0.000001716 -0.000002043 -0.000000748 -0.000001534 -0.000002297 0.000001329 -0.000003198 0.000001437 -0.000000829 -0.000001109 -0.000000645 0.000001072 -0.000001606 -0.000003296 -0.000005381 -0.000007116 0.000009610 -0.000009691 -0.000003105 0.000000247 -0.000008684 -0.000001948 0.000009513 0.000002476 0.000000634 -0.000006655 -0.000000435 0.000003313 0.000001409 -0.000009620 0.000001180 256.2166999999999 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000026908 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6857.inp" -scrdir="/scratch/" chk=000026908-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 000026908 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 14 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 1 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 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000032 0.045742 0.013506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.563444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1703.4945992740 270 624 270 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H30N2 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 0 256.2166999999999 AuxInfo=1/0/N:9,10,17,18,19,20,21,15,16,12,13,5,7,14,4,11,6,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.2,16.3,17.3,20.1/rA:51NN1CCCC3CCCCC3C3C3C2C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;;s4;s4;s8;s6;s6;s2s3;s11s12;s11s13;s8;s8;s8;s1;s1;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748425 0.1809340 0.1463187 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= 17391 NPrTT= 86436 LenC2= 15326 LenP2D= 47537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.38D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -849.854279901446 -849.984364118675 -0.130084217229 -850.197042521967 -0.212678403292 -849.063445343018 1.133597178949 -850.137974915153 -1.074529572135 -850.301715407883 -0.163740492730 -850.302988935373 -0.001273527490 -850.303290911966 -0.000301976594 -850.303321771784 -0.000030859818 -850.303388718328 -0.000066946543 -850.303391637947 -0.000002919619 -850.303387763188 0.000003874758 -850.303392680346 -0.000004917158 -850.303392829820 -0.000000149473 -850.303392830835 -0.000000001015 -850.303392831034 -0.000000000199 -850.303392831102 -0.000000000068 -850.303392831 17 8.456032137866e+02 -5.379147092020e+03 1.979745886128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241048 IEndB= 241048 NGot= 402653184 MDV= 402501947 LenX= 402501947 LenY= 402428606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652400 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= 770000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.11D+02 8.50D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 8.39D+01 1.95D+00. 153 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.10D-01 4.35D-02. 153 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.08D-05 6.45D-04. 65 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 6.11D-09 9.46D-06. 3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 7.62D-13 8.19D-08. 1 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 7.96D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 681 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.071 -14.110 193.159 0.951 -6.142 196.556 392.439 -31.808 284.424 6.445 -30.447 401.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8393.700S 2017-04-30T10:27:13.000+02:00 -14.00866 -13.98676 -9.95771 -9.94128 -9.92354 -9.92240 -9.92049 -9.91514 -9.91458 -9.90896 -9.90836 -9.90627 -9.90603 -9.90544 -9.90484 -9.90481 -9.88636 -9.88567 -9.88515 -9.88503 -9.88142 -0.83637 -0.83132 -0.79217 -0.76536 -0.73516 -0.69848 -0.67856 -0.67061 -0.63340 -0.63295 -0.61962 -0.61690 -0.61671 -0.57597 -0.55561 -0.54685 -0.52502 -0.51305 -0.49589 -0.46986 -0.43334 -0.42836 -0.42117 -0.41395 -0.40711 -0.40443 -0.39897 -0.39263 -0.39057 -0.37789 -0.37748 -0.37240 -0.36658 -0.35947 -0.34960 -0.34302 -0.34147 -0.33360 -0.33150 -0.32671 -0.32161 -0.32109 -0.31683 -0.31583 -0.31232 -0.30643 -0.30228 -0.29797 -0.29258 -0.29095 -0.28907 -0.28524 -0.28094 -0.27543 -0.27130 -0.22907 -0.21617 -0.15757 -0.04513 -0.03729 -0.00863 -0.00634 0.06831 0.07093 0.07496 0.07753 0.08270 0.09554 0.10262 0.10759 0.11081 0.11219 0.11469 0.11909 0.11959 0.12615 0.12754 0.13308 0.13780 0.14381 0.14575 0.14796 0.15209 0.15453 0.15838 0.16095 0.16353 0.16565 0.16592 0.17277 0.17459 0.17698 0.18109 0.18767 0.19035 0.19299 0.19679 0.20590 0.20771 0.20861 0.20994 0.21312 0.21820 0.22634 0.23130 0.23480 0.24036 0.24619 0.25607 0.26147 0.26474 0.27318 0.27861 0.28202 0.28396 0.29193 0.29286 0.30014 0.30299 0.31241 0.31486 0.32094 0.32776 0.33012 0.33891 0.34165 0.35597 0.35783 0.35979 0.37048 0.37887 0.38459 0.38674 0.38731 0.39096 0.39593 0.39965 0.41486 0.41694 0.42148 0.42460 0.43260 0.44113 0.44700 0.45765 0.46082 0.46596 0.46834 0.48025 0.48901 0.49367 0.50242 0.51164 0.51770 0.52911 0.54118 0.54422 0.57145 0.58317 0.58661 0.60480 0.62415 0.63651 0.64384 0.64725 0.65941 0.67896 0.68623 0.69159 0.73169 0.74247 0.75388 0.77255 0.80106 0.81355 0.83114 0.83738 0.85358 0.88546 0.90981 0.91369 0.91711 0.93612 0.94658 0.95088 0.96345 0.97493 1.00008 1.01208 1.01727 1.02967 1.03957 1.04976 1.05790 1.06069 1.06981 1.07990 1.08564 1.08629 1.08937 1.11862 1.12934 1.13258 1.13775 1.13996 1.14280 1.14975 1.16143 1.16522 1.17213 1.18299 1.20207 1.22730 1.24091 1.26039 1.26472 1.26687 1.28580 1.30312 1.32598 1.34668 1.37942 1.39975 1.44340 1.45692 1.49028 1.53209 1.54925 22.35628 22.50299 22.54703 22.55966 22.58185 22.59056 22.59979 22.60748 22.61888 22.62963 22.63866 22.65917 22.66406 22.66754 22.69281 22.71249 22.73839 22.75797 22.80680 31.51833 31.53597 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 N 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 H -0.078225 -0.021632 0.258777 -0.077345 -0.485956 0.405191 -0.387782 0.133800 -0.729395 -0.744303 0.497062 -0.422441 -0.420935 -0.316620 -0.418987 -0.458249 -0.748096 -0.698702 -0.698991 -0.619584 -0.623112 0.208594 0.247767 0.210419 0.207068 0.238930 0.210906 0.234283 0.242290 0.242931 0.214909 0.227917 0.251692 0.222228 0.228259 0.246846 0.219014 0.215517 0.216293 0.208532 0.217838 0.221830 0.217500 0.208485 0.222282 0.232479 0.186699 0.219907 0.224657 0.221985 0.187466 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 N N C C C C C C C C C C C C C C C C C C C -0.078225 -0.021632 0.258777 0.131250 -0.027769 0.405191 0.058216 0.133800 -0.041916 -0.058546 0.497062 -0.170748 -0.198707 -0.316620 -0.190728 -0.211404 -0.097273 -0.050502 -0.050725 0.019502 0.010996 0.00000 -1.03251566e+00 6.13368980e-01 -1.35931708e+00 2.56071028e+02 -1.41095171e+01 1.93158853e+02 9.51249360e-01 -6.14220589e+00 1.96556342e+02 -10.0389 0.0004 0.0006 0.0009 2.7201 4.0016 20.2330 25.8925 31.8533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0165 25.6894 31.7735 57.7511 61.7646 72.6772 86.4144 109.6080 116.0540 130.9589 136.2394 177.4427 191.9488 202.5548 209.9140 221.3047 231.4313 237.8034 246.2869 248.0629 261.6956 283.2358 290.5618 305.1505 316.1047 343.6243 351.0082 363.8452 374.2158 383.0906 406.6879 418.7750 440.5262 449.3836 456.6431 466.7989 478.2491 558.7532 565.3250 612.1368 637.2520 653.3918 719.5273 750.8397 781.8255 809.0756 832.8927 835.2977 851.6531 867.8891 905.5547 918.0311 921.3412 931.4468 942.9430 949.2336 957.7994 963.5278 978.7516 1004.3927 1018.4981 1019.5750 1025.6966 1033.2186 1037.2440 1058.4018 1082.2538 1093.9473 1109.1083 1120.8344 1132.0206 1137.4706 1145.9305 1173.7913 1177.8508 1205.2285 1209.5737 1214.0074 1216.9108 1253.0135 1263.8889 1272.6327 1285.2595 1306.6737 1311.1330 1314.6649 1323.6783 1359.0672 1375.6210 1376.8417 1378.2024 1385.0542 1401.5076 1404.0005 1405.6351 1419.9335 1443.3900 1459.3041 1459.8689 1464.0118 1465.1546 1467.6667 1467.9604 1472.6246 1473.4637 1477.0480 1478.3331 1480.6478 1484.4563 1485.9277 1487.9189 1494.4772 1495.5864 1505.6572 1572.3258 1619.8086 2178.4977 2843.6676 2854.9973 2873.9242 2971.7545 2973.2915 2978.5360 2980.2306 2981.2316 2984.4314 3002.4595 3019.6748 3019.9925 3027.0193 3066.7174 3068.3800 3069.7885 3070.3783 3074.6460 3076.8504 3077.0440 3078.7364 3079.2058 3082.6440 3083.2947 3087.8862 3091.1283 3118.9736 3122.6843 3144.9682 3156.3834 3.0804 2.7650 3.3051 3.3973 3.4367 2.6476 4.2364 4.8828 2.5636 3.8562 4.6597 2.9994 1.2582 1.3865 1.8420 1.4066 1.1585 1.4854 1.1038 1.6143 1.8072 2.6812 2.5969 1.0538 2.5472 2.4852 2.3437 3.0725 3.1258 2.7441 2.8553 2.6435 2.7016 3.3687 3.0877 3.3203 3.8680 3.7252 2.6436 3.1240 7.1647 4.2048 4.9950 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