Gaussian 09 GINC-KIMIK2123 CBGUSER 000064981 EM64L-G09RevD.01 30-May-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 348.22109999999975 0 1 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22901.inp" -scrdir="/scratch/" chk=000064981.chk nprocshared=8 mem=31GB #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 000064981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 25 25 25 26 26 26 27 27 27 9 12 12 19 25 21 26 23 27 24 42 8 9 10 28 11 12 29 30 31 13 32 33 14 34 35 15 16 17 18 19 36 20 37 21 38 22 39 23 23 40 24 24 41 43 44 45 46 47 48 49 50 51 1.4318 1.3673 1.2218 1.362 1.4263 1.3621 1.4264 1.3622 1.4262 1.3622 0.9726 1.525 1.5157 1.5314 1.0939 1.5223 1.5077 1.0924 1.094 1.0956 1.507 1.0985 1.0981 1.5071 1.0988 1.0981 1.387 1.387 1.387 1.387 1.395 1.086 1.3947 1.0863 1.395 1.0862 1.3947 1.0862 1.395 1.3948 1.0866 1.3949 1.3949 1.0866 1.0934 1.0946 1.0932 1.0936 1.0935 1.0947 1.0934 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 21 23 24 8 8 8 9 9 10 7 7 7 11 11 12 1 1 1 7 7 30 7 7 7 13 13 32 8 8 8 14 14 34 1 1 2 10 10 15 11 11 17 13 13 19 13 13 20 14 14 21 14 14 22 3 3 15 16 16 23 4 4 17 18 18 24 5 5 19 6 6 21 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 25 26 27 42 9 10 28 10 28 28 11 12 29 12 29 29 7 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 2 8 8 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 15 23 23 23 40 40 17 24 24 24 41 41 19 20 20 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.7724 117.0407 117.03 117.0316 108.532 102.5253 111.2201 113.9396 110.9629 109.2701 108.8041 113.0149 102.3032 112.9123 109.7553 110.9186 107.4224 105.3621 109.4276 107.9488 113.6448 111.9823 108.2929 111.9222 110.0537 111.7575 107.8244 109.9857 104.9985 111.9205 110.3202 111.5738 108.4091 109.8049 104.5127 124.4178 110.0857 125.4804 119.4277 119.4443 121.128 119.4195 119.4391 121.1414 119.4352 121.2044 119.347 119.4446 121.1497 119.4053 119.4229 121.0542 119.5169 119.4365 121.133 119.4301 119.464 120.546 119.99 119.9971 119.6082 120.3945 119.4609 120.5433 119.9958 119.9981 119.6453 120.3566 120.5191 119.4757 120.0051 120.5242 119.4705 120.0053 108.2307 111.2074 109.6996 108.6234 108.5597 110.4462 109.8653 108.2583 111.188 108.599 110.2182 108.6429 108.2532 110.5008 110.6232 108.6574 108.6423 110.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 25 25 19 19 19 26 26 21 21 21 27 27 23 23 23 42 42 9 9 9 10 10 10 28 28 28 8 8 8 10 10 10 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 7 7 32 32 33 33 8 8 34 34 35 35 10 10 16 16 10 10 15 15 11 11 18 18 11 11 17 17 13 13 36 36 13 13 37 37 14 14 38 38 14 14 39 39 3 3 15 15 16 16 40 40 4 4 17 17 18 18 41 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 12 12 19 19 25 25 25 21 21 26 26 26 23 23 27 27 27 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 30 31 2 8 15 23 43 44 45 17 24 46 47 48 19 20 49 50 51 21 22 11 12 29 11 12 29 11 12 29 1 30 31 1 30 31 1 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 2 1 2 1 2 15 16 15 16 15 16 17 18 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 3 23 3 23 23 40 23 40 4 24 4 24 24 41 24 41 5 20 5 20 5 19 5 19 6 22 6 22 6 21 6 21 22.1252 144.6684 -97.6795 175.1932 -3.4125 -90.0527 89.9929 -168.4303 -49.1913 73.2833 -90.0507 90.002 71.2046 -170.3512 -51.0824 90.0019 -89.9396 -179.5795 61.542 -60.648 1.9824 -177.9578 -89.8483 28.0892 143.2325 151.5055 -90.557 24.5863 28.0899 146.0274 -98.8293 -31.1525 -150.9434 85.9474 87.6746 -32.1162 -155.2254 -152.3511 87.858 -35.2512 -84.2388 155.8828 39.631 162.3148 42.4364 -73.8154 42.0633 -77.8151 165.9331 -85.4389 153.7626 38.0551 161.0737 40.2752 -75.4323 42.5279 -78.2706 166.0219 -16.3545 165.058 103.8781 -74.7094 -135.4373 45.9752 90.0016 -89.968 -148.8226 31.2077 -34.8562 145.1741 89.9998 -89.9721 -148.0991 31.9291 -34.485 145.5431 -179.9717 1.3663 -0.0026 -178.6645 179.9734 0.2072 0.0043 -179.7619 -179.9732 0.9227 -0.0018 -179.1059 179.9744 0.2008 0.003 -179.7705 -179.9595 -0.0048 -1.2724 178.6823 0.0014 -179.8553 179.7717 -0.0849 -179.9521 -0.0046 -0.8341 179.1135 0.0021 -179.9023 179.7796 -0.1248 0.0234 179.9646 -179.9308 0.0104 179.9331 -0.0087 -0.2114 179.8468 0.0169 179.9567 -179.9301 0.0098 179.932 -0.0085 -0.1643 179.8952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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= 22155 NPrTT= 113214 LenC2= 19469 LenP2D= 60354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.10D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00354 0.00477 0.00613 0.00703 0.00976 0.01015 0.01114 0.01256 0.01434 0.01531 0.01707 0.01826 0.01939 0.02146 0.02160 0.02162 0.02174 0.02182 0.02188 0.02202 0.02212 0.02235 0.02242 0.02253 0.02360 0.02389 0.02457 0.02655 0.02912 0.03226 0.03772 0.04201 0.04260 0.04293 0.04509 0.05107 0.05311 0.05521 0.05527 0.06067 0.06116 0.06312 0.07240 0.09220 0.09349 0.10196 0.10220 0.10453 0.10612 0.10736 0.10769 0.10821 0.11421 0.12873 0.13138 0.13530 0.14742 0.15572 0.15894 0.15950 0.15964 0.15991 0.15994 0.16003 0.16009 0.16021 0.16044 0.16073 0.16228 0.16408 0.16640 0.17657 0.17951 0.18411 0.21542 0.22069 0.22215 0.22412 0.22656 0.23412 0.23606 0.24207 0.24749 0.24964 0.24991 0.25064 0.25166 0.25836 0.26035 0.27058 0.28293 0.29195 0.29628 0.30199 0.30340 0.31224 0.31677 0.32174 0.33518 0.33836 0.33883 0.33907 0.34016 0.34175 0.34267 0.34302 0.34324 0.34354 0.34409 0.34415 0.34450 0.34479 0.34533 0.34571 0.34830 0.35155 0.35223 0.35243 0.35261 0.35272 0.35495 0.35680 0.37580 0.39338 0.41141 0.41586 0.42623 0.42890 0.43410 0.44211 0.46239 0.46604 0.47070 0.47097 0.47393 0.47717 0.47738 0.48378 0.50331 0.51955 0.52743 0.52886 0.53837 0.56474 0.90577 0.95682 RFO step: Lambda=-2.13506395D-07. 1 2 3 0.00221187 0.00000273 0.00000000 0.00000110 0.00000013 0.00000013 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 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 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 2.81849 2.67419 2.34505 2.66805 2.80888 2.66504 2.76567 2.67187 2.80243 2.64444 1.87959 2.93787 2.93594 2.95166 2.08816 2.97020 2.91103 2.08512 2.08208 2.08887 2.87641 2.09312 2.09233 2.87640 2.08904 2.09327 2.67533 2.68385 2.68660 2.67682 2.66886 2.07121 2.66610 2.07356 2.65870 2.06973 2.67288 2.07108 2.69382 2.66808 2.06994 2.69136 2.65479 2.06754 2.07939 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2.08796 1.83748 1.93821 1.91755 1.93076 1.92351 1.91521 1.93553 1.84036 1.92875 1.91439 1.92369 1.91953 1.83847 1.91863 1.93839 1.91934 1.93172 1.91610 0.37186 2.49369 -1.73628 3.04905 -0.07341 -2.05944 1.13055 -3.08353 -0.99328 1.12879 -0.10529 3.03690 1.11935 -3.09285 -1.01928 1.07918 -2.09561 -3.08881 1.12733 -0.99671 -0.00257 3.13099 -1.65376 0.45154 2.47935 2.52230 -1.65558 0.37223 0.39394 2.49924 -1.75613 -0.50702 -2.54986 1.54243 1.61616 -0.42668 -2.61758 -2.57060 1.66974 -0.52116 -1.36156 2.81912 0.80068 2.91123 0.80873 -1.20972 0.79656 -1.30595 2.95879 -1.57195 2.61321 0.59018 2.66093 0.56290 -1.46013 0.61931 -1.47872 2.78143 -0.25092 2.91140 1.91937 -1.20150 -2.32751 0.83481 1.64159 -1.46158 -2.54949 0.63053 -0.50356 2.67646 1.48060 -1.61996 -2.71584 0.46679 -0.65979 2.52284 -3.09352 0.04095 0.01018 -3.13853 3.12344 -0.05325 0.01888 3.12539 -3.08480 0.05264 0.01610 -3.12964 3.08905 -0.05009 -0.01260 3.13145 -3.13818 -0.04381 0.01027 3.10465 -0.01401 3.09649 -3.12052 -0.01002 3.13760 -0.00464 0.00017 3.14112 -0.00266 3.13492 3.13648 -0.00912 -0.03460 3.14055 -3.12703 0.04812 -3.12931 -0.01973 0.04227 -3.13134 -0.01931 3.13025 3.12284 -0.01078 -3.11926 0.01432 0.02623 -3.12337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000019 0.007890 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.375815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 25 25 25 26 26 26 27 27 27 9 12 12 19 25 21 26 23 27 24 42 8 9 10 28 11 12 29 30 31 13 32 33 14 34 35 15 16 17 18 19 36 20 37 21 38 22 39 23 23 40 24 24 41 43 44 45 46 47 48 49 50 51 1.4915 1.4151 1.2409 1.4119 1.4864 1.4103 1.4635 1.4139 1.483 1.3994 0.9946 1.5547 1.5536 1.562 1.105 1.5718 1.5404 1.1034 1.1018 1.1054 1.5221 1.1076 1.1072 1.5221 1.1055 1.1077 1.4157 1.4202 1.4217 1.4165 1.4123 1.096 1.4108 1.0973 1.4069 1.0953 1.4144 1.096 1.4255 1.4119 1.0954 1.4242 1.4049 1.0941 1.1004 1.1046 1.1045 1.1071 1.0998 1.1063 1.1005 1.1065 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 19 21 23 24 8 8 8 9 9 10 7 7 7 11 11 12 1 1 1 7 7 30 7 7 7 13 13 32 8 8 8 14 14 34 1 1 2 10 10 15 11 11 17 13 13 19 13 13 20 14 14 21 14 14 22 3 3 15 16 16 23 4 4 17 18 18 24 5 5 19 6 6 21 3 3 3 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 25 26 27 42 9 10 28 10 28 28 11 12 29 12 29 29 7 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 2 8 8 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 15 23 23 23 40 40 17 24 24 24 41 41 19 20 20 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 108.8386 114.7201 117.8535 114.8678 108.1165 102.4355 113.2622 111.1777 111.9136 109.8916 108.1029 115.5465 104.1794 111.8477 109.8837 107.3241 107.8174 106.1617 106.7594 107.5295 113.6441 112.6544 109.6775 112.857 107.928 109.1709 108.9664 110.9579 106.7311 112.6127 107.8315 108.9662 108.9354 111.1958 107.0945 121.8007 109.8776 128.3106 121.9226 119.7443 118.2974 121.4605 119.6827 118.8162 121.3299 121.232 117.4369 120.8791 119.5507 119.5393 119.9908 119.7793 120.2294 121.2812 119.4035 119.3151 118.0825 122.1285 119.7297 120.4823 121.5634 117.9314 126.6499 112.6864 120.6637 119.6025 121.5277 118.8694 122.658 118.0957 119.2206 119.9668 120.3954 119.6362 105.2729 111.0639 109.8607 110.6335 110.2004 109.7336 110.9028 105.4447 110.5113 109.6972 110.2143 109.9682 105.3457 109.9376 111.0643 109.9672 110.6654 109.7816 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 9 9 25 25 19 19 19 26 26 21 21 21 27 27 23 23 23 42 42 9 9 9 10 10 10 28 28 28 8 8 8 10 10 10 28 28 28 8 8 8 9 9 9 28 28 28 7 7 7 12 12 12 29 29 29 7 7 11 11 29 29 7 7 32 32 33 33 8 8 34 34 35 35 10 10 16 16 10 10 15 15 11 11 18 18 11 11 17 17 13 13 36 36 13 13 37 37 14 14 38 38 14 14 39 39 3 3 15 15 16 16 40 40 4 4 17 17 18 18 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 12 12 19 19 25 25 25 21 21 26 26 26 23 23 27 27 27 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 7 30 31 2 8 15 23 43 44 45 17 24 46 47 48 19 20 49 50 51 21 22 11 12 29 11 12 29 11 12 29 1 30 31 1 30 31 1 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 2 1 2 1 2 15 16 15 16 15 16 17 18 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 3 23 3 23 23 40 23 40 4 24 4 24 24 41 24 41 5 20 5 20 5 19 5 19 6 22 6 22 6 21 6 21.2289 142.7862 -99.5741 174.7157 -4.166 -118.1966 64.6117 -176.6209 -56.8446 64.7447 -6.0325 174.0116 64.1732 -177.1525 -58.3603 61.9033 -119.9557 -176.9876 64.573 -57.1291 -0.1341 179.4006 -94.82 25.8155 142.0036 144.4638 -94.9008 21.2874 22.508 143.1435 -100.6684 -28.968 -146.0077 88.4683 92.6754 -24.3643 -149.8883 -147.2103 95.7501 -29.7739 -77.9589 161.571 45.9244 166.8536 46.3836 -69.263 45.6993 -74.7707 169.5827 -90.1669 149.618 33.7018 152.3437 32.1286 -83.7875 35.365 -84.8501 159.2338 -14.3664 166.8448 109.9922 -68.7966 -133.338 47.8733 94.0527 -83.7364 -146.0731 36.1379 -28.8403 153.3706 84.8869 -92.7694 -155.5361 26.8076 -37.7384 144.6053 -177.2216 2.3693 0.5982 -179.8108 178.9571 -3.0726 1.0884 179.0586 -176.7641 2.9853 0.912 -179.3387 177.0073 -2.8469 -0.711 179.4348 -179.7959 -2.5346 0.5982 177.8595 -0.8199 177.4021 -178.7904 -0.5684 179.7805 -0.2667 0.0323 179.9851 -0.1512 179.6201 179.7031 -0.5256 -1.962 179.9171 -179.1087 2.7704 -179.3301 -1.1234 2.3845 -179.4088 -1.1075 179.3542 178.9336 -0.6047 -178.7287 0.8077 1.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2351597 0.1569619 0.1225503 -18.75591 -10.02203 -9.96705 -9.96298 -9.96087 -9.96022 -9.96007 -9.95148 -9.94233 -9.93636 -9.92459 -9.92317 -9.91740 -9.91153 -9.91084 -9.90962 -9.90953 -9.90888 -9.90683 -9.90654 -9.90605 -9.90513 -1.03562 -1.00962 -0.99184 -0.98334 -0.97152 -0.95779 -0.80431 -0.79804 -0.77514 -0.72995 -0.70572 -0.70011 -0.69802 -0.68476 -0.65989 -0.64402 -0.63888 -0.62457 -0.60386 -0.57251 -0.56697 -0.56233 -0.54229 -0.52934 -0.51457 -0.51230 -0.48834 -0.47215 -0.46819 -0.46662 -0.46118 -0.45450 -0.45052 -0.42938 -0.42740 -0.42336 -0.41629 -0.41100 -0.40605 -0.40518 -0.40297 -0.39890 -0.39804 -0.39543 -0.38735 -0.37807 -0.37197 -0.36789 -0.36023 -0.35348 -0.34852 -0.34341 -0.33497 -0.33197 -0.32262 -0.31742 -0.31304 -0.30921 -0.30483 -0.30092 -0.29953 -0.28819 -0.28375 -0.25716 -0.24141 -0.23176 -0.23045 -0.22691 -0.22226 -0.21697 -0.21105 -0.19675 -0.04966 -0.04300 -0.04139 -0.03719 -0.02248 0.02469 0.04174 0.04812 0.05988 0.06553 0.06911 0.07664 0.08590 0.08875 0.09249 0.09993 0.10151 0.10550 0.11131 0.11569 0.12188 0.12421 0.12868 0.13501 0.13957 0.14461 0.14643 0.14981 0.15430 0.16096 0.16159 0.16610 0.16923 0.16942 0.17255 0.17782 0.17960 0.18444 0.19128 0.19392 0.19808 0.20561 0.20869 0.21107 0.21634 0.21764 0.22742 0.22861 0.23719 0.24238 0.24579 0.25117 0.25987 0.26500 0.27167 0.27802 0.28869 0.29356 0.29637 0.30041 0.30307 0.30816 0.31382 0.32098 0.32253 0.32729 0.32788 0.33799 0.34238 0.34769 0.35022 0.35360 0.36001 0.36297 0.37106 0.37942 0.38150 0.38486 0.39391 0.39795 0.40093 0.40554 0.41184 0.41486 0.41494 0.42362 0.42845 0.43519 0.44022 0.44273 0.45244 0.46048 0.46493 0.47483 0.47756 0.47777 0.48607 0.49242 0.49344 0.49988 0.51300 0.51982 0.52954 0.53693 0.55139 0.55506 0.56075 0.57894 0.58348 0.60509 0.61202 0.61886 0.62687 0.63588 0.64064 0.65630 0.66174 0.67203 0.68353 0.69565 0.70011 0.72242 0.73230 0.74227 0.74914 0.76623 0.78192 0.78983 0.79812 0.81118 0.83746 0.84248 0.84883 0.85636 0.86363 0.86755 0.87457 0.88210 0.89333 0.89941 0.91229 0.92703 0.93368 0.93829 0.95273 0.95877 0.96150 0.96823 0.97830 0.98331 1.00018 1.00378 1.02043 1.03300 1.03784 1.04640 1.05354 1.07200 1.07604 1.08249 1.08749 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 4.0466 1.5755 4.4585 6.2238 -174.3347 -163.9720 -152.7198 7.7700 -9.7852 8.3949 -10.6592 -0.2965 10.9557 7.7700 -9.7852 8.3949 205.0768 51.1587 9.3414 5.6289 -9.5300 86.1390 14.8325 -3.8186 4.5689 -15.7957 -7197.4673 -4248.1862 -1716.9555 323.7796 -271.8099 66.4326 -4.3805 -32.0444 88.3539 -1633.1385 -1404.6508 -974.5520 -16.6510 52.0392 -30.8755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2423702 0.1468358 0.1206407 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= 296 297 299 300 301 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 22155 NPrTT= 113214 LenC2= 19368 LenP2D= 59695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.83D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 295 296 296 298 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.83879215808 -1263.87622585974 -0.037433701663 -1264.14404367140 -0.267817811657 -1263.18661775077 0.957425920632 -1264.19686872578 -1.010250975009 -1264.28657107362 -0.089702347846 -1264.28964309776 -0.003072024142 -1264.28983836172 -0.000195263951 -1264.28988350136 -0.000045139650 -1264.28988944122 -0.000005939851 -1264.28990166355 -0.000012222334 -1264.28990271226 -0.000001048708 -1264.28990243267 0.000000279592 -1264.28990282787 -0.000000395208 -1264.28990285448 -0.000000026609 -1264.28990285566 -0.000000001176 -1264.28990285593 -0.000000000273 -1264.28990285580 0.000000000127 -1264.28990286 18 1.260530700461e+03 -8.197638899944e+03 3.050422096035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 4160749568 MDV= 2874087812 LenX= 2874087812 LenY= 2873986247 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59205609e+00 6.19837233e-01 1.75410701e+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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036352362 0.017705327 -0.003715169 -0.021102973 -0.001636533 -0.027934191 0.017025941 0.022736893 -0.027453077 0.016013469 -0.034361574 0.026246178 0.026648674 -0.031452397 0.002723043 0.021301224 -0.010421507 -0.016408401 0.011445601 0.007610211 0.004595548 0.001821713 0.003467428 0.006264044 0.002201864 -0.002648146 0.025113949 0.006480161 0.011708520 0.003823047 -0.002405977 -0.019199784 -0.005296840 0.013617137 -0.007273756 -0.005620922 -0.030016504 0.006642468 -0.003327081 -0.029338524 0.010130100 0.007212630 0.003923721 -0.001486503 -0.006031529 0.009330919 -0.000803319 0.012811491 0.006530607 -0.002184326 0.004799626 0.008412780 -0.004780042 -0.011847044 -0.014941135 -0.003828920 0.002276807 -0.000459412 0.002913648 0.011654162 -0.026264505 0.014411454 -0.006745093 0.000157264 -0.003244357 -0.013217121 -0.006889465 0.008042320 0.010893285 -0.007532139 0.000791559 -0.008387725 0.003222733 -0.015583494 -0.005601410 0.011447253 0.015163489 0.006824563 0.009328046 0.012078677 -0.006061780 0.005336954 -0.003751655 0.001628267 0.005125529 -0.002737638 -0.003380042 -0.001557655 0.005126251 0.000748950 -0.002689857 -0.005394512 0.005617324 -0.002661171 0.002183635 0.005944812 -0.004632871 -0.000780059 -0.005327973 -0.003160854 0.000756577 -0.005877004 -0.002275725 0.003117174 0.006662377 -0.002237020 -0.000126428 -0.005609418 -0.004249850 0.002224869 0.005072230 -0.001009031 0.000666331 0.006016763 -0.004822855 0.000351393 -0.004158581 0.006877769 0.000482707 0.002675869 0.005042708 -0.003655075 -0.002723311 0.009728887 -0.004194081 0.016985252 0.003164450 0.002123595 -0.004482870 0.002503996 -0.005683141 0.005703688 -0.007658213 -0.007360887 0.000191490 -0.002189398 0.009508694 0.000008275 0.001983002 -0.003403593 0.004479311 0.004617484 0.006234904 -0.006530577 0.004320721 -0.003840241 0.000336284 -0.000873711 0.008603064 0.005433878 -0.002289402 0.005050682 -0.007005985 0.036352362 0.010851956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.33276892697 -1264.33280390782 -0.000034980859 -1264.33280361199 0.000000295830 -1264.33280415422 -0.000000542229 -1264.33280420079 -0.000000046567 -1264.33280421408 -0.000000013292 -1264.33280421612 -0.000000002035 -1264.33280421615 -0.000000000035 -1264.33280421612 0.000000000033 -1264.33280422 9 1.258291636978e+03 -8.119243729017e+03 3.012911135313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 4160749568 MDV= 2874087812 LenX= 2874087812 LenY= 2873986247 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809916 -18.805548 -18.788618 -18.785955 -18.782241 -18.760277 -10.025312 -9.970565 -9.967082 -9.966835 -9.965771 -9.965470 -9.962604 -9.943313 -9.935882 -9.933886 -9.931347 -9.924610 -9.918228 -9.917181 -9.917101 -9.915733 -9.914594 -9.914524 -9.911751 -9.907287 -9.905108 -1.005494 -0.989718 -0.966587 -0.960826 -0.946262 -0.940556 -0.790317 -0.784745 -0.761304 -0.720411 -0.696622 -0.690526 -0.687810 -0.675145 -0.648741 -0.645332 -0.627443 -0.614637 -0.601023 -0.560094 -0.558844 -0.552664 -0.534004 -0.524031 -0.506287 -0.501646 -0.475768 -0.472201 -0.455430 -0.454344 -0.450693 -0.441600 -0.437550 -0.425719 -0.418125 -0.411799 -0.410335 -0.405663 -0.403777 -0.401241 -0.394312 -0.390854 -0.386094 -0.380638 -0.376542 -0.373674 -0.367299 -0.363970 -0.357432 -0.351086 -0.344515 -0.337829 -0.333526 -0.326826 -0.321462 -0.315683 -0.306299 -0.303391 -0.301419 -0.298404 -0.297242 -0.295862 -0.286016 -0.277143 -0.256065 -0.251993 -0.234483 -0.224931 -0.218110 -0.211974 -0.202339 -0.185562 -0.052936 -0.045929 -0.043233 -0.037235 -0.026079 0.012949 0.027894 0.032503 0.054169 0.061245 0.063879 0.072747 0.076779 0.082298 0.088771 0.091247 0.095917 0.102386 0.108472 0.111013 0.118010 0.119755 0.125082 0.133410 0.135925 0.137928 0.138795 0.143207 0.147765 0.151090 0.153984 0.157704 0.158773 0.161127 0.164249 0.173395 0.173729 0.177128 0.180366 0.182819 0.190402 0.195418 0.198156 0.199998 0.206269 0.209963 0.213342 0.222634 0.229846 0.231683 0.240409 0.248425 0.252866 0.256281 0.259987 0.275916 0.277231 0.285046 0.288729 0.292342 0.295612 0.297398 0.303764 0.307173 0.313331 0.315527 0.322110 0.325392 0.326245 0.334927 0.338884 0.340923 0.352278 0.359856 0.360944 0.369682 0.375317 0.376925 0.380988 0.385014 0.387543 0.396712 0.399267 0.404672 0.408108 0.412113 0.417761 0.423414 0.428828 0.433656 0.445629 0.449043 0.451678 0.458632 0.467302 0.471682 0.475868 0.483668 0.491264 0.499052 0.515499 0.523598 0.526101 0.527693 0.540258 0.542735 0.543755 0.568764 0.577701 0.581934 0.592399 0.600626 0.606366 0.613431 0.626503 0.638927 0.653815 0.658765 0.678173 0.691561 0.697917 0.705855 0.721094 0.733333 0.740604 0.762452 0.767587 0.772519 0.789372 0.797101 0.812589 0.823619 0.831508 0.841501 0.850990 0.854639 0.864692 0.869432 0.882478 0.887809 0.897118 0.909262 0.923989 0.925696 0.934970 0.942997 0.951840 0.958746 0.975260 0.977177 0.987142 0.993374 1.006037 1.025845 1.031405 1.052986 1.063863 1.070088 1.080207 1.086761 1.098357 1.110453 1.114011 1.126530 1.136434 1.143633 1.156576 1.158339 1.160957 1.166404 1.169230 1.183115 1.193945 1.204255 1.223034 1.238939 1.255170 1.278626 1.293081 1.339544 1.383626 1.397776 1.415299 1.434978 1.492723 1.511727 1.667819 1.723985 1.751896 1.755103 1.770635 1.806347 22.289610 22.306144 22.419469 22.499508 22.512247 22.514897 22.542896 22.547533 22.551212 22.582875 22.588043 22.604520 22.631635 22.650513 22.669809 22.686907 22.697181 22.703616 22.713355 22.782246 22.792743 41.499448 41.529801 41.546493 41.557786 41.558945 41.567819 29.116846 29.115726 29.116866 29.117528 29.117489 29.116847 15.955972 15.955228 15.957958 15.955432 15.955844 15.955527 15.958204 15.958524 15.958066 15.957535 15.956085 15.955393 15.955337 15.956186 15.956288 15.954134 15.954866 15.953486 15.953274 15.954543 15.954974 2.467739 2.468290 2.435966 2.662485 2.620277 2.736008 1.503418 1.548816 1.540624 1.556062 1.703478 1.657435 1.681778 1.682172 1.620636 1.618828 1.628492 1.668750 1.684219 1.459831 1.508732 1.538986 1.620726 1.545491 1.739910 1.585797 1.444225 1.573076 1.373467 1.390059 1.336487 1.534117 1.463720 1.180698 1.371540 1.269052 1.327012 1.297998 1.337509 1.272201 1.301596 1.306943 1.447244 1.311115 1.193476 1.724521 1.526017 1.283510 1.501001 1.477271 1.462117 1.489438 1.541964 1.416466 1.591965 1.572397 1.537044 1.977438 1.764051 1.789234 1.895093 1.961434 1.825084 1.459993 2.111242 2.183735 1.576778 2.313171 1.559648 2.011358 1.776739 1.826472 2.078084 1.549102 1.643982 1.527449 1.743831 1.852181 1.935627 1.845850 1.921059 1.195875 1.195516 1.233067 1.629034 1.698189 1.365756 1.353038 1.655114 1.429996 1.413094 1.612853 1.568468 1.396264 1.269520 1.309844 1.409024 1.417585 1.385553 1.605350 1.464109 1.371131 1.160149 1.262783 1.411602 1.402057 1.319661 1.622731 1.676373 1.401463 1.788928 1.668386 1.657436 1.550174 1.863540 1.840130 1.370500 1.598687 1.822265 1.397875 1.302313 1.332473 1.357825 1.493191 1.387603 1.570044 1.457965 1.851697 1.640147 1.985214 1.658506 1.774927 1.923702 1.679276 1.628695 1.604417 1.653379 1.862808 1.648881 1.946658 1.880313 1.856453 1.859261 1.786462 1.878738 1.847899 1.768335 1.898770 1.874098 2.050767 1.848570 1.804654 1.785930 2.259185 1.978045 1.984397 2.086667 1.888706 2.366953 2.072825 1.838368 1.804200 1.783327 1.949681 1.886492 1.840003 1.964154 2.029764 1.811329 2.182676 1.964674 2.142261 2.075023 2.548953 2.444224 2.270937 1.926161 2.046337 2.121036 2.365196 2.153998 2.098394 2.373672 2.635022 2.829707 2.573919 2.032856 2.623831 2.179736 2.380844 2.446939 2.292226 2.405047 2.514826 2.358903 2.356439 2.414634 2.351437 2.611252 2.493264 2.544809 2.440947 2.516082 2.685663 2.672797 2.501661 2.550944 2.709919 2.653680 2.720858 2.830430 2.755721 2.892751 2.861103 2.837457 2.777603 2.821940 2.950584 2.866434 2.956912 2.854297 2.794762 2.893484 2.831780 2.958693 2.948308 2.799732 2.883757 2.864023 2.915690 2.720136 2.814775 2.740588 3.020110 2.869492 2.820351 2.757265 2.716845 2.761331 2.765427 2.751786 2.759074 2.744212 2.774804 2.855970 2.853555 2.891177 2.787683 2.834875 2.868627 2.775664 2.775925 2.836171 2.913470 2.874042 2.973216 3.013942 3.021084 5.049417 5.351609 5.339985 5.253539 5.319905 5.423689 57.406846 57.406395 57.405867 57.410282 57.390994 57.391668 57.406250 57.404405 57.403624 57.409825 57.408244 57.405980 57.397903 57.394787 57.376699 57.387385 57.397375 57.399327 57.398022 57.384830 57.385799 105.848726 105.844897 105.842070 105.840366 105.839934 105.839764 1.258291636978D+03 PT21126.700S 2017-05-30T05:53:00.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85932 0.95249 0.85925 1.21713 1.22725 1.00979 0.36088 0.39770 0.13407 1.13249 0.85918 0.97594 0.84293 1.23933 1.07468 1.08077 0.37780 0.37567 0.24587 1.13213 0.85962 0.92829 0.88726 1.33753 1.04924 1.10745 0.44555 0.24772 0.28239 1.13215 0.85961 0.92846 0.89287 1.18341 1.15713 1.15100 0.31542 0.35391 0.32338 1.13214 0.85962 0.92815 0.88796 1.00540 1.12400 1.36413 0.17396 0.34139 0.45769 1.13223 0.85949 0.94628 0.88417 1.06627 1.27231 1.14807 0.28830 0.48719 0.32221 1.17425 0.81398 0.72755 0.55195 0.88715 0.88426 0.88505 0.04808 0.06741 0.11008 1.17422 0.81394 0.72996 0.57754 0.88957 0.88287 0.90404 0.12617 0.02434 0.11641 1.17432 0.81409 0.74605 0.62580 0.83415 0.98521 0.80866 0.08618 0.23980 0.06902 1.17420 0.81404 0.72001 0.71515 0.88139 0.88172 0.94022 0.08443 0.13691 0.28404 1.17419 0.81405 0.71892 0.73227 0.89974 0.86136 0.94562 0.14270 0.09226 0.27092 1.17455 0.81382 0.80449 0.21374 0.88926 0.75710 0.83355 0.14583 0.16288 0.04122 1.17433 0.81386 0.75616 0.35513 0.91140 0.78198 0.92362 -0.18504 0.16406 -0.32527 1.17430 0.81389 0.75364 0.35081 0.88697 0.81630 0.92165 -0.14510 0.12316 -0.31445 1.17430 0.81389 0.74960 0.54838 0.92464 0.79409 0.93754 0.16426 0.24252 0.19454 1.17432 0.81400 0.74761 0.54973 0.92434 0.79247 0.93119 0.10075 0.25176 0.17443 1.17430 0.81391 0.74915 0.53887 0.90395 0.81141 0.93852 0.14907 0.23817 0.22279 1.17433 0.81401 0.74892 0.55162 0.90705 0.80383 0.93329 0.15607 0.20802 0.14993 1.17434 0.81379 0.76869 0.29967 0.94213 0.83567 0.80151 -0.00932 0.19618 -0.02964 1.17434 0.81399 0.75121 0.52841 0.93682 0.77971 0.92435 0.07617 0.24574 0.12951 1.17426 0.81390 0.76161 0.28351 0.90286 0.88716 0.81208 0.08286 0.16290 -0.05266 1.17430 0.81405 0.74857 0.52604 0.90528 0.82136 0.92373 0.05779 0.22482 0.14078 1.17432 0.81386 0.76623 0.31565 0.78497 0.84636 0.95494 -0.02428 0.19069 0.01015 1.17433 0.81390 0.77291 0.29618 0.79196 0.82862 0.96474 0.03008 0.16340 0.05433 1.17431 0.81429 0.74935 0.67758 0.97860 0.70995 0.97085 0.19202 0.05915 0.20066 1.17430 0.81429 0.74807 0.68262 0.87779 0.81235 0.97146 0.15468 0.11117 0.19310 1.17431 0.81432 0.74853 0.67237 0.90159 0.79192 0.96562 0.16750 0.11041 0.18684 0.52147 0.21442 0.51834 0.19443 0.51835 0.24607 0.52086 0.25504 0.51823 0.27054 0.51679 0.24291 0.51460 0.23197 0.51822 0.26378 0.51730 0.22815 0.52074 0.23508 0.51816 0.23639 0.51937 0.22318 0.51676 0.23353 0.51504 0.23053 0.48737 0.14255 0.51745 0.25272 0.51744 0.24879 0.52026 0.25159 0.51887 0.24456 0.51694 0.24744 0.51807 0.25112 0.51741 0.25040 0.51929 0.26745 0.51685 0.24533 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.150199 -0.204650 -0.277198 -0.297350 -0.274446 -0.406506 -0.149755 -0.239051 -0.383276 -0.632112 -0.652034 0.163557 0.629759 0.618828 -0.543752 -0.460603 -0.540124 -0.447065 0.206976 -0.360249 0.171537 -0.336725 0.167104 0.109542 -0.526760 -0.539837 -0.533403 0.264109 0.287233 0.235578 0.224100 0.211225 0.240300 0.253434 0.217999 0.254549 0.244177 0.245448 0.257443 0.249704 0.254433 0.370072 0.229829 0.233766 0.228155 0.236565 0.235617 0.230802 0.232192 0.213252 0.237814 0.00000 -18.76028 -10.02531 -9.97056 -9.96708 -9.96684 -9.96577 -9.96547 -9.96260 -9.94331 -9.93588 -9.93389 -9.93135 -9.92461 -9.91823 -9.91718 -9.91710 -9.91573 -9.91459 -9.91452 -9.91175 -9.90729 -9.90511 -1.00549 -0.98972 -0.96659 -0.96083 -0.94626 -0.94056 -0.79032 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0.24842 0.25287 0.25628 0.25999 0.27592 0.27723 0.28505 0.28873 0.29234 0.29561 0.29740 0.30376 0.30717 0.31333 0.31553 0.32211 0.32539 0.32624 0.33493 0.33888 0.34092 0.35228 0.35986 0.36094 0.36968 0.37532 0.37692 0.38099 0.38501 0.38754 0.39671 0.39927 0.40467 0.40811 0.41211 0.41776 0.42341 0.42883 0.43366 0.44563 0.44904 0.45168 0.45863 0.46730 0.47168 0.47587 0.48367 0.49126 0.49905 0.51550 0.52360 0.52610 0.52769 0.54026 0.54274 0.54376 0.56876 0.57770 0.58193 0.59240 0.60063 0.60637 0.61343 0.62650 0.63893 0.65381 0.65877 0.67817 0.69156 0.69792 0.70585 0.72109 0.73333 0.74060 0.76245 0.76759 0.77252 0.78937 0.79710 0.81259 0.82362 0.83151 0.84150 0.85099 0.85464 0.86469 0.86943 0.88248 0.88781 0.89712 0.90926 0.92399 0.92570 0.93497 0.94300 0.95184 0.95875 0.97526 0.97718 0.98714 0.99337 1.00604 1.02584 1.03141 1.05299 1.06386 1.07009 1.08021 1.08676 1.09836 1.11045 1.11401 1.12653 1.13643 1.14363 1.15658 1.15834 1.16096 1.16640 1.16923 1.18311 1.19394 1.20425 1.22303 1.23894 1.25517 1.27863 1.29308 1.33954 1.38363 1.39778 1.41530 1.43498 1.49272 1.51173 1.66782 1.72398 1.75190 1.75510 1.77063 1.80635 22.28961 22.30614 22.41947 22.49951 22.51225 22.51490 22.54290 22.54753 22.55121 22.58287 22.58804 22.60452 22.63163 22.65051 22.66981 22.68691 22.69718 22.70362 22.71335 22.78225 22.79274 41.49945 41.52980 41.54649 41.55779 41.55895 41.56782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80992 -18.80555 -18.78862 -18.78596 -18.78224 -18.76028 -10.02531 -9.97056 -9.96708 -9.96684 -9.96577 -9.96547 -9.96260 -9.94331 -9.93588 -9.93389 -9.93135 -9.92461 -9.91823 -9.91718 -9.91710 -9.91573 -9.91459 -9.91452 -9.91175 -9.90729 -9.90511 -1.00549 -0.98972 -0.96659 -0.96083 -0.94626 -0.94056 -0.79032 -0.78475 -0.76130 -0.72041 -0.69662 -0.69053 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13247 0.85920 0.96028 0.88397 1.18754 1.20618 1.00289 0.37513 0.39512 0.18634 1.13254 0.85913 0.97939 0.85095 1.23190 1.07601 1.06679 0.38089 0.37715 0.25548 1.13233 0.85942 0.94010 0.91757 1.28180 1.06928 1.07458 0.41677 0.30420 0.31169 1.13228 0.85945 0.93597 0.90784 1.15197 1.26776 1.02055 0.38142 0.44999 0.22074 1.13233 0.85941 0.94073 0.91578 0.98812 1.17426 1.26245 0.21564 0.40257 0.40860 1.13230 0.85945 0.94733 0.90211 1.00881 1.28054 1.16706 0.26001 0.50562 0.37156 1.17435 0.81403 0.72583 0.57962 0.86616 0.87024 0.87625 0.05021 0.05774 0.12297 1.17432 0.81398 0.72616 0.61511 0.87363 0.86379 0.89189 0.11628 0.03304 0.11222 1.17443 0.81410 0.74563 0.65303 0.82202 0.97613 0.78110 0.09157 0.22544 0.07860 1.17426 0.81409 0.71964 0.72821 0.86934 0.87174 0.93535 0.09163 0.13809 0.28047 1.17426 0.81408 0.71877 0.74185 0.89203 0.84242 0.93823 0.14264 0.09873 0.27372 1.17468 0.81384 0.80525 0.26362 0.87166 0.73816 0.81522 0.14161 0.16006 0.04580 1.17439 0.81396 0.75382 0.39452 0.89639 0.77571 0.91055 -0.17242 0.18445 -0.31880 1.17437 0.81393 0.75045 0.40441 0.87994 0.81029 0.89647 -0.16926 0.12834 -0.25127 1.17436 0.81393 0.74797 0.58642 0.90718 0.78436 0.93431 0.17650 0.24608 0.17882 1.17437 0.81405 0.74716 0.56413 0.91066 0.78490 0.92339 0.08729 0.26423 0.16195 1.17429 0.81397 0.74249 0.56064 0.89174 0.82889 0.92318 0.10744 0.26270 0.19766 1.17437 0.81406 0.74789 0.56573 0.90986 0.79959 0.90813 0.16067 0.21312 0.13296 1.17442 0.81389 0.76586 0.34380 0.92482 0.83062 0.78230 -0.04265 0.20568 -0.02188 1.17437 0.81403 0.74972 0.55389 0.92736 0.77546 0.91799 0.06004 0.24859 0.13359 1.17438 0.81394 0.76575 0.31616 0.85389 0.87040 0.82989 0.03112 0.16740 -0.05931 1.17433 0.81411 0.74827 0.53411 0.90188 0.81584 0.91418 0.04102 0.24049 0.15650 1.17442 0.81394 0.76450 0.35796 0.76392 0.82980 0.94607 -0.00833 0.20170 -0.02195 1.17439 0.81398 0.76820 0.34484 0.78731 0.83223 0.93147 0.00037 0.17455 0.05539 1.17437 0.81426 0.74579 0.71339 0.92933 0.72642 0.97006 0.18965 0.08394 0.19337 1.17435 0.81428 0.74748 0.69903 0.97567 0.91899 0.73864 0.21624 0.16325 0.08512 1.17437 0.81432 0.74668 0.69775 0.88992 0.84455 0.89169 0.16602 0.14591 0.16015 0.51679 0.23932 0.51178 0.20432 0.51464 0.25256 0.51514 0.26270 0.51323 0.27869 0.51200 0.25250 0.51107 0.24171 0.51350 0.27342 0.51125 0.23285 0.51634 0.25024 0.51555 0.25669 0.51501 0.23962 0.51164 0.24088 0.51109 0.23507 0.47136 0.14777 0.51395 0.26016 0.51017 0.24076 0.51297 0.22930 0.51210 0.26784 0.51261 0.24418 0.51117 0.23992 0.51403 0.25562 0.51276 0.26527 0.50933 0.23236 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.189115 -0.210230 -0.307740 -0.327962 -0.299903 -0.434787 -0.137396 -0.220435 -0.362059 -0.622807 -0.636735 0.170112 0.587440 0.562327 -0.549926 -0.432134 -0.503009 -0.426393 0.223127 -0.355039 0.236395 -0.340736 0.177985 0.117274 -0.540582 -0.533061 -0.531365 0.243886 0.283906 0.232796 0.222158 0.208081 0.235499 0.247218 0.213079 0.255904 0.233420 0.227757 0.245376 0.247487 0.253840 0.380865 0.225885 0.249065 0.257728 0.220058 0.243209 0.248904 0.230351 0.221967 0.258313 0.00000 1.53378033e+00 4.85605454e-01 2.26091528e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8985 1.2343 5.7467 7.0531 -177.6269 -164.4819 -146.9428 6.9536 -14.0688 1.6974 -14.6097 -1.4647 16.0744 6.9536 -14.0688 1.6974 218.3693 31.2412 54.0833 -15.6751 0.3638 68.5787 17.7372 -22.2055 18.5176 -24.7888 -7694.1898 -4026.6657 -1796.4602 363.3460 -297.2785 125.0063 -66.4846 110.5144 -25.6372 -1713.9953 -1477.4321 -922.3722 -57.1173 82.4599 -16.1931 0 -1264.3328042 6.041E-9 3.479E-5 -10.8619748,-1.0889526,11.9509274,5.1698613,-10.4598265,1.2619483 C01 [X(C21H24O6)] 1.5337803 0.4856055 2.2609153 @ 0.000006028 0.000015074 -0.000009243 0.000014127 0.000000931 0.000011303 0.000125130 0.000042327 -0.000069701 0.000018712 -0.000024123 -0.000034573 -0.000138915 0.000061522 0.000031444 -0.000009077 0.000007866 -0.000018975 -0.000040839 0.000049626 -0.000003051 0.000025601 -0.000040340 0.000031640 0.000031421 -0.000007396 -0.000002589 -0.000002868 -0.000028787 0.000009612 0.000005834 0.000004817 -0.000000819 -0.000038877 -0.000001526 -0.000020605 -0.000026315 0.000018669 0.000022589 -0.000006091 0.000002442 0.000001454 0.000050568 -0.000028945 0.000020084 0.000009900 0.000005695 -0.000033671 0.000045472 0.000002702 -0.000002277 0.000010092 0.000001328 0.000003085 -0.000192301 0.000038268 0.000085369 -0.000015081 -0.000003384 0.000035507 -0.000051893 0.000003653 0.000032939 -0.000008689 0.000006906 -0.000016938 0.000175069 -0.000044152 -0.000062890 0.000005579 -0.000016845 -0.000044296 -0.000076685 -0.000032392 -0.000018769 -0.000000015 0.000054278 0.000016015 0.000060135 -0.000028041 -0.000032382 -0.000001481 -0.000009737 -0.000007473 -0.000016880 0.000000498 -0.000022045 -0.000011242 -0.000014805 0.000002809 0.000006332 -0.000012842 -0.000007431 0.000000061 -0.000012510 -0.000001966 0.000018280 0.000009879 0.000003995 0.000008868 0.000011496 -0.000011434 -0.000014225 -0.000002641 -0.000012049 0.000002579 -0.000011200 -0.000001778 0.000000226 -0.000007207 0.000005389 0.000005253 -0.000011716 0.000014626 -0.000004807 0.000000050 0.000001501 -0.000004772 -0.000005700 -0.000000707 0.000003971 0.000002869 0.000002172 0.000024693 -0.000003058 0.000029336 0.000008393 0.000000510 0.000010835 0.000016166 0.000006941 0.000004850 0.000022510 0.000014317 0.000012989 -0.000011206 -0.000018206 -0.000010523 -0.000009214 -0.000008455 0.000001598 -0.000002324 -0.000013508 0.000002987 -0.000010228 0.000006023 0.000016404 -0.000007032 0.000002112 0.000004742 0.000000055 0.000016718 0.000030909 348.22109999999975 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000064981 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25500.inp" -scrdir="/scratch/" chk=000064981-Freq.chk nprocshared=8 mem=31GB #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 000064981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000260 0.000063 0.067697 0.024137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.051417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2583.7081610555 318 744 318 99 99 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 C21H24O6 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 0 348.22109999999975 AuxInfo=1/0/N:27,26,25,18,16,22,20,10,11,17,15,9,13,14,7,8,24,23,21,19,12,6,2,5,4,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:51OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s7;s8;s1s2s8;s10;s11;s13;s13;s14;s14;s3s15;s16;s4s17;s18;s5s19s20;s6s21s22;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s20;s22;s6;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2423702 0.1468358 0.1206408 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= 22155 NPrTT= 113214 LenC2= 19368 LenP2D= 59695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.83D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 297 297 298 298 298 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.91668771968 -1263.90088776969 0.015799949982 -1264.17517677204 -0.274289002343 -1264.00176407244 0.173412699597 -1264.30847349399 -0.306709421550 -1264.32929219227 -0.020818698286 -1264.33223023647 -0.002938044191 -1264.33274146761 -0.000511231143 -1264.33276127337 -0.000019805761 -1264.33280727097 -0.000045997605 -1264.33280659616 0.000000674810 -1264.33280871200 -0.000002115835 -1264.33280942218 -0.000000710185 -1264.33280966995 -0.000000247770 -1264.33280968587 -0.000000015918 -1264.33280968629 -0.000000000415 -1264.33280968654 -0.000000000250 -1264.33280968645 0.000000000091 -1264.33280969 18 1.258291522754e+03 -8.119243878396e+03 3.012911384899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893005. IVT= 327004 IEndB= 327004 NGot= 4160749568 MDV= 2874087284 LenX= 2874087284 LenY= 2873985719 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302580976. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.45D+02 8.04D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.04D+02 2.02D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 8.33D-01 7.62D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 4.72D-04 1.04D-03. 100 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 7.76D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 8.27D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.23D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 722 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.203 -15.958 178.907 -1.568 -28.786 233.009 544.566 -52.568 278.072 -14.267 -76.121 500.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6273.800S 2017-05-30T06:06:47.000+02:00 -18.80992 -18.80554 -18.78862 -18.78596 -18.78222 -18.76028 -10.02530 -9.97058 -9.96708 -9.96684 -9.96576 -9.96546 -9.96260 -9.94331 -9.93588 -9.93389 -9.93135 -9.92460 -9.91824 -9.91718 -9.91710 -9.91573 -9.91458 -9.91454 -9.91175 -9.90730 -9.90511 -1.00549 -0.98972 -0.96658 -0.96083 -0.94625 -0.94056 -0.79031 -0.78475 -0.76130 -0.72041 -0.69662 -0.69053 -0.68781 -0.67514 -0.64874 -0.64533 -0.62744 -0.61463 -0.60102 -0.56009 -0.55884 -0.55266 -0.53401 -0.52403 -0.50629 -0.50165 -0.47576 -0.47220 -0.45543 -0.45434 -0.45069 -0.44160 -0.43755 -0.42572 -0.41812 -0.41179 -0.41034 -0.40566 -0.40378 -0.40124 -0.39431 -0.39085 -0.38609 -0.38063 -0.37654 -0.37367 -0.36730 -0.36398 -0.35743 -0.35109 -0.34451 -0.33783 -0.33353 -0.32682 -0.32146 -0.31568 -0.30630 -0.30339 -0.30142 -0.29841 -0.29724 -0.29586 -0.28601 -0.27715 -0.25606 -0.25199 -0.23448 -0.22494 -0.21811 -0.21197 -0.20233 -0.18556 -0.05293 -0.04593 -0.04323 -0.03724 -0.02608 0.01295 0.02790 0.03250 0.05418 0.06125 0.06388 0.07275 0.07678 0.08230 0.08877 0.09124 0.09591 0.10239 0.10846 0.11100 0.11800 0.11975 0.12508 0.13341 0.13592 0.13793 0.13880 0.14322 0.14777 0.15107 0.15397 0.15769 0.15878 0.16113 0.16426 0.17340 0.17372 0.17713 0.18037 0.18282 0.19039 0.19541 0.19816 0.20000 0.20627 0.20995 0.21335 0.22264 0.22984 0.23167 0.24040 0.24842 0.25288 0.25627 0.25998 0.27592 0.27722 0.28503 0.28874 0.29235 0.29561 0.29740 0.30377 0.30719 0.31334 0.31553 0.32213 0.32539 0.32625 0.33493 0.33889 0.34092 0.35227 0.35987 0.36092 0.36969 0.37532 0.37692 0.38099 0.38502 0.38754 0.39671 0.39927 0.40468 0.40811 0.41211 0.41775 0.42343 0.42882 0.43365 0.44559 0.44903 0.45165 0.45862 0.46727 0.47169 0.47586 0.48367 0.49127 0.49904 0.51548 0.52360 0.52611 0.52769 0.54026 0.54272 0.54375 0.56877 0.57770 0.58188 0.59238 0.60063 0.60636 0.61342 0.62649 0.63893 0.65380 0.65873 0.67817 0.69154 0.69792 0.70587 0.72108 0.73331 0.74062 0.76245 0.76760 0.77251 0.78937 0.79710 0.81259 0.82362 0.83150 0.84150 0.85101 0.85464 0.86469 0.86944 0.88249 0.88782 0.89712 0.90926 0.92398 0.92570 0.93497 0.94299 0.95184 0.95875 0.97526 0.97717 0.98715 0.99338 1.00604 1.02585 1.03141 1.05299 1.06385 1.07009 1.08022 1.08676 1.09836 1.11047 1.11401 1.12654 1.13643 1.14364 1.15657 1.15834 1.16095 1.16640 1.16923 1.18311 1.19394 1.20427 1.22303 1.23894 1.25518 1.27863 1.29307 1.33955 1.38362 1.39778 1.41529 1.43498 1.49272 1.51173 1.66780 1.72401 1.75190 1.75509 1.77065 1.80634 22.28960 22.30615 22.41947 22.49951 22.51225 22.51490 22.54289 22.54753 22.55122 22.58287 22.58805 22.60451 22.63164 22.65051 22.66981 22.68691 22.69718 22.70362 22.71335 22.78225 22.79273 41.49945 41.52980 41.54649 41.55778 41.55894 41.56783 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.189126 -0.210232 -0.307784 -0.327954 -0.299923 -0.434770 -0.137201 -0.220828 -0.362195 -0.622762 -0.636557 0.170179 0.587609 0.562447 -0.549973 -0.432285 -0.502993 -0.426386 0.223260 -0.355019 0.236271 -0.340773 0.177969 0.117184 -0.540564 -0.532943 -0.531358 0.243896 0.284018 0.232804 0.222179 0.208056 0.235465 0.247222 0.213022 0.255907 0.233414 0.227775 0.245384 0.247467 0.253853 0.380870 0.225875 0.249054 0.257717 0.220025 0.243188 0.248880 0.230345 0.221978 0.258311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.189126 -0.210232 -0.307784 -0.327954 -0.299923 -0.053900 0.106695 0.063190 0.092788 -0.179241 -0.176313 0.170179 0.587609 0.562447 -0.294066 -0.198870 -0.275218 -0.181002 0.223260 -0.107552 0.236271 -0.086920 0.177969 0.117184 0.192081 0.179151 0.179276 0.00000 -1.38642394e+00 -6.55340035e-01 2.31250042e+00 2.98203124e+02 -1.59583907e+01 1.78907292e+02 -1.56845653e+00 -2.87856296e+01 2.33009218e+02 -8.6531 -6.9299 -0.0003 0.0004 0.0006 4.9892 9.6179 26.2419 30.9165 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 9.0657 25.9180 30.8144 40.0383 52.4785 56.7808 68.9554 80.1243 89.1272 113.9431 118.5922 133.6938 143.1848 155.7515 164.6788 168.3242 173.2591 185.5460 193.2852 212.8118 232.3256 250.6571 273.0354 286.8062 297.8393 307.2237 340.5638 348.4363 353.7409 387.4114 422.3160 441.6384 456.3694 471.3482 487.3561 490.5999 502.4384 530.3368 534.2585 537.5783 575.1852 605.0721 634.6022 643.3228 652.4694 690.2623 708.0238 715.4392 720.1407 741.3917 755.4979 772.8518 806.6371 819.3206 834.5773 841.8360 856.6930 868.5707 886.2330 901.6946 903.0927 928.3182 939.1361 942.2879 947.7941 950.7345 977.8482 990.4660 1007.0011 1020.0651 1058.5547 1074.0507 1092.9317 1108.5541 1112.6603 1114.9778 1115.6847 1121.7485 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