Gaussian 09 GINC-KIMIK2027 CBGUSER 000226179 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28152.inp" -scrdir="/scratch/" chk=000226179.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226179 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 18 22 25 23 26 24 27 10 11 12 17 18 42 8 9 28 29 10 30 31 11 32 33 34 35 36 37 13 14 15 38 16 39 17 40 17 41 19 20 21 23 43 22 44 24 24 45 46 47 48 49 50 51 52 53 1.2165 1.3667 1.4526 1.3735 1.4516 1.3851 1.4549 1.4981 1.4983 1.4258 1.4362 1.4017 1.0226 1.5329 1.5329 1.1064 1.1058 1.5373 1.1053 1.1091 1.5374 1.1091 1.1052 1.115 1.112 1.112 1.1147 1.4149 1.4153 1.3903 1.0906 1.3904 1.0901 1.4056 1.0967 1.4085 1.0886 1.5098 1.4005 1.3881 1.3986 1.087 1.415 1.0892 1.4092 1.4219 1.0959 1.0931 1.0967 1.0941 1.0976 1.094 1.0973 1.0915 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 22 23 24 10 10 11 17 17 18 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 5 5 5 8 8 34 5 5 5 9 9 36 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 1 1 6 18 18 20 19 19 23 19 19 22 2 2 21 3 3 20 4 4 22 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 2 3 4 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 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 25 26 27 11 12 12 18 42 42 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 14 14 15 38 38 16 39 39 17 40 40 17 41 41 15 16 16 6 19 19 20 21 21 23 43 43 22 44 44 21 24 24 20 24 24 22 23 23 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 118.7299 117.6622 114.6384 111.7233 116.7811 116.6925 125.844 115.5481 118.6075 109.7436 110.2566 110.1945 110.2636 110.1976 106.1324 111.2373 110.5962 109.6278 109.4779 109.3666 106.411 111.2067 109.6034 110.5916 109.374 109.5048 106.439 109.9583 108.8503 111.4099 109.1521 110.279 107.1145 109.9681 111.3553 108.9072 110.2542 109.1622 107.1192 121.0035 120.6015 118.1104 121.1775 120.1428 118.6726 120.921 120.0445 119.027 119.9999 119.8 120.2 120.1684 119.2298 120.6017 122.6375 117.74 119.622 123.6803 123.252 113.0595 117.8603 120.262 121.8711 118.8351 119.5576 121.6007 119.1144 122.2579 118.6091 111.9171 127.467 120.6013 124.8469 114.0825 121.0685 118.6876 122.6073 118.5071 101.5619 109.8228 110.1938 112.0167 112.0102 110.8664 110.4089 101.5344 110.2329 111.2538 111.9805 110.9672 109.695 110.4615 101.8313 111.3821 111.1491 111.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 18 18 42 42 17 17 42 42 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 14 14 5 5 13 13 12 12 38 38 12 12 39 39 13 13 40 40 14 14 41 41 1 1 6 6 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 2 2 21 21 3 3 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 21 24 45 46 47 20 24 48 49 50 22 23 51 52 53 8 34 35 8 34 35 9 36 37 9 36 37 13 14 13 14 15 16 15 16 1 19 1 19 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 15 38 15 38 16 39 16 39 17 40 17 40 17 41 17 41 6 16 6 16 6 15 6 15 20 21 20 21 23 43 23 43 22 44 22 44 3 24 3 24 2 24 2 24 4 23 4 23 4 22 4 22 -179.424 1.9729 -176.3255 64.9573 -57.455 1.5665 -177.9026 61.3221 179.4007 -62.9249 -125.7151 59.478 -66.516 56.6368 175.6756 58.7296 178.2545 -63.8491 -163.3057 -43.7807 74.1156 -58.7551 63.7617 -178.3331 163.24 -74.2432 43.662 23.3046 -162.9382 159.1791 -27.0637 -4.6105 175.619 175.6164 -4.1541 -0.6134 -179.5995 179.1534 0.1673 55.3528 177.2373 -65.7327 -66.2943 55.5902 172.6203 176.8774 -61.2381 55.7919 -55.3549 65.7037 -177.2496 66.288 -172.6535 -55.6067 -176.8776 -55.8191 61.2277 -56.9114 -176.2522 66.3326 -179.4434 61.2158 -56.1994 64.327 -55.0138 -172.429 56.9366 -66.2285 176.359 -64.2564 172.5786 55.166 179.4608 56.2958 -61.1167 173.7988 -5.2216 -0.1099 -179.1303 -173.8615 5.1295 0.0727 179.0637 0.2344 -179.8963 179.2689 -0.8618 -0.1607 179.8117 -179.1618 0.8106 179.9161 -0.3175 0.0473 179.8137 -179.9407 0.2815 0.0872 -179.6905 -59.0311 120.0518 119.96 -60.9571 179.1726 0.0893 0.1054 -178.978 -178.7362 -0.3292 0.3091 178.716 -179.6833 -0.2491 -0.6195 178.8148 -179.3002 -0.5883 2.2343 -179.0538 3.9183 178.9408 -174.576 0.4464 -5.7175 179.4666 174.791 -0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 16256 LenP2D= 49508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.50D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00368 0.00476 0.00508 0.00573 0.00722 0.00885 0.00961 0.01024 0.01088 0.01255 0.01448 0.01599 0.01747 0.01774 0.01796 0.01904 0.01915 0.01931 0.01969 0.01975 0.02025 0.02032 0.02048 0.02070 0.02085 0.02095 0.02113 0.02123 0.02128 0.02147 0.02195 0.02320 0.02766 0.02895 0.03979 0.04208 0.04406 0.04651 0.04912 0.04984 0.05569 0.05806 0.06106 0.06726 0.07798 0.07919 0.08113 0.08429 0.09138 0.09227 0.09578 0.09953 0.09992 0.10058 0.10595 0.10668 0.10679 0.11934 0.12611 0.15353 0.15715 0.15842 0.15897 0.15982 0.15998 0.16000 0.16001 0.16002 0.16006 0.16010 0.16025 0.16057 0.16080 0.16106 0.16148 0.16687 0.16867 0.21982 0.22110 0.22530 0.22696 0.23034 0.23268 0.23378 0.24237 0.24447 0.24832 0.24855 0.24939 0.24987 0.25073 0.25866 0.27011 0.27513 0.28107 0.28574 0.28870 0.29432 0.31192 0.31295 0.31522 0.32101 0.32349 0.32429 0.32633 0.32703 0.32704 0.32976 0.33045 0.33104 0.33122 0.33396 0.33950 0.33960 0.34120 0.34172 0.34280 0.34314 0.34351 0.34454 0.34522 0.34630 0.34893 0.34910 0.34970 0.35156 0.35340 0.37280 0.38021 0.38248 0.38961 0.39562 0.40288 0.40399 0.41988 0.42364 0.43157 0.43810 0.44094 0.44434 0.45048 0.45401 0.45557 0.46237 0.46975 0.47655 0.49142 0.49898 0.51414 0.52684 0.66683 0.86434 RFO step: Lambda=-2.00799305D-07. 1 2 3 0.00165024 0.00000207 0.00000000 0.00000099 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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0.00029 -0.00008 -0.00002 -0.00029 -0.00046 0.00002 -0.00015 0.00007 -0.00030 0.00001 -0.00037 0.00005 0.00000 0.00022 0.00017 0.00020 0.00000 0.00057 0.00036 -0.00025 -0.00006 -0.00020 -0.00001 0.00317 0.00333 0.00351 0.00367 0.00032 0.00014 0.00016 -0.00002 0.00002 0.00013 0.00019 0.00030 0.00001 -0.00037 0.00021 -0.00018 0.00003 -0.00033 -0.00009 -0.00045 0.00002 -0.00029 0.00043 0.00012 -0.00048 -0.00012 -0.00012 0.00023 2.40968 2.64641 2.78545 2.65452 2.77322 2.65621 2.79699 2.79318 2.80629 2.68264 2.69207 2.62877 1.93115 2.91675 2.91778 2.09751 2.09015 2.91861 2.09169 2.09285 2.91478 2.09263 2.09193 2.08511 2.11321 2.11225 2.07998 2.69785 2.70147 2.66175 2.06629 2.65211 2.06784 2.67969 2.06243 2.68596 2.07585 2.84979 2.67711 2.66649 2.65732 2.06548 2.67762 2.06946 2.69238 2.70715 2.08144 2.09226 2.07976 2.09092 2.07861 2.09041 2.08113 2.09405 2.08019 2.10925 2.04662 2.05133 1.98685 2.07488 2.08342 2.24409 2.00788 2.03085 1.91058 1.91347 1.92959 1.90958 1.93238 1.86774 1.94888 1.93487 1.90669 1.89789 1.89706 1.87667 1.92822 1.91235 1.93391 1.90546 1.90273 1.88034 1.94772 1.89594 1.93673 1.89661 1.90957 1.87537 1.95210 1.91328 1.91189 1.89926 1.91922 1.86605 2.13280 2.11200 2.03777 2.13287 2.09912 2.05094 2.11620 2.10004 2.06640 2.09762 2.10707 2.07833 2.11625 2.07572 2.09106 2.16206 2.05557 2.06556 2.15196 2.11503 2.01605 2.02987 2.16740 2.08577 2.09746 2.04646 2.13925 2.10735 2.15104 2.02309 1.99092 2.19316 2.09842 2.15842 2.01299 2.11140 2.07570 2.13728 2.06554 1.82063 1.93725 1.93968 1.91478 1.93676 1.91325 1.94262 1.83284 1.93763 1.91847 1.91255 1.91846 1.93000 1.92593 1.83185 1.92277 1.93155 1.92005 -2.67285 0.50879 2.90522 0.84430 -1.28981 -0.04032 3.07182 1.10238 -3.10568 -1.03315 -2.20574 1.04133 -1.08599 1.04579 3.11365 0.93118 3.02180 -1.20348 -2.75353 -0.66291 1.39500 -0.95490 1.15333 -3.08741 2.73269 -1.44227 0.60018 -0.09574 3.00698 2.47252 -0.70795 0.00134 -3.13861 -3.11008 0.03316 -0.06410 3.09597 3.04698 -0.07614 0.96216 3.08135 -1.13680 -1.13265 0.98654 3.05158 3.09545 -1.06855 0.99649 -0.97162 1.12840 -3.08228 1.12557 -3.05760 -0.98509 -3.10324 -1.00322 1.06929 -0.93710 -3.02731 1.21309 -3.07757 1.11540 -0.92738 1.16750 -0.92271 -2.96550 0.96865 -1.14769 3.09696 -1.13549 3.03135 0.99281 3.09777 0.98143 -1.05711 3.09084 -0.07568 -0.01344 3.10323 -3.10181 0.00352 0.00295 3.10828 0.01322 3.13502 -3.10410 0.01769 0.00778 3.13044 -3.09823 0.02443 3.14116 -0.00210 0.01904 -3.12421 3.13182 -0.00822 0.00932 -3.13071 -0.26520 2.85826 2.85834 -0.30139 -3.12987 0.00624 0.02896 -3.11811 -3.13712 -0.06093 -0.01421 3.06199 3.09236 -0.01818 -0.04345 3.12919 -3.11547 -0.01155 0.08692 -3.09233 0.08090 3.12138 -3.01836 0.02212 -0.08370 -3.12040 3.02930 -0.00740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.009199 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.294030e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 18 22 25 23 26 24 27 10 11 12 17 18 42 8 9 28 29 10 30 31 11 32 33 34 35 36 37 13 14 15 38 16 39 17 40 17 41 19 20 21 23 43 22 44 24 24 45 46 47 48 49 50 51 52 53 1.2751 1.4004 1.474 1.4046 1.4675 1.4057 1.4802 1.4781 1.4849 1.4195 1.4246 1.3911 1.0219 1.5435 1.544 1.11 1.1061 1.5444 1.1069 1.1075 1.5424 1.1074 1.107 1.1034 1.1182 1.1177 1.1007 1.4277 1.4295 1.4085 1.0934 1.4035 1.0943 1.418 1.0914 1.4213 1.0985 1.5081 1.4167 1.411 1.4062 1.093 1.417 1.0951 1.4247 1.4326 1.1014 1.1072 1.1006 1.1065 1.0999 1.1062 1.1013 1.1081 1.1008 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 22 23 24 10 10 11 17 17 18 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 5 5 5 8 8 34 5 5 5 9 9 36 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 6 6 15 1 1 6 18 18 20 19 19 23 19 19 22 2 2 21 3 3 20 4 4 22 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 2 3 4 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 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 25 26 27 11 12 12 18 42 42 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 13 14 14 15 38 38 16 39 39 17 40 40 17 41 41 15 16 16 6 19 19 20 21 21 23 43 43 22 44 44 21 24 24 20 24 24 22 23 23 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 120.8452 117.2608 117.5163 113.8519 118.8855 119.3865 128.5756 115.0497 116.3544 109.4624 109.6406 110.5557 109.417 110.7159 107.0099 111.664 110.8652 109.2412 108.7392 108.6991 107.5193 110.4864 109.5638 110.8092 109.1729 109.018 107.7314 111.5986 108.6248 110.9705 108.6762 109.4036 107.4468 111.8474 109.6285 109.5429 108.8235 109.9551 106.9154 122.1927 121.0226 116.7489 122.2096 120.2642 117.5114 121.2509 120.3314 118.3864 120.1837 120.7223 119.0848 121.2549 118.9257 119.8106 123.879 117.7748 118.3462 123.3077 121.1926 115.4907 116.3135 124.1623 119.516 120.1703 117.2623 122.5667 120.7371 123.2319 115.9327 114.0823 125.6517 120.2272 123.6733 115.336 120.9683 118.9366 122.4416 118.356 104.3175 110.9926 111.1341 109.707 110.967 109.6262 111.3014 105.0153 111.0185 109.9252 109.581 109.9159 110.576 110.3517 104.9589 110.1688 110.6636 110.0137 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 18 18 42 42 17 17 42 42 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 14 14 5 5 13 13 12 12 38 38 12 12 39 39 13 13 40 40 14 14 41 41 1 1 6 6 18 18 21 21 18 18 20 20 19 19 43 43 19 19 44 44 2 2 21 21 3 3 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 21 24 45 46 47 20 24 48 49 50 22 23 51 52 53 8 34 35 8 34 35 9 36 37 9 36 37 13 14 13 14 15 16 15 16 1 19 1 19 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 15 38 15 38 16 39 16 39 17 40 17 40 17 41 17 41 6 16 6 16 6 15 6 15 20 21 20 21 23 43 23 43 22 44 22 44 3 24 3 24 2 24 2 24 4 23 4 23 4 22 4 -153.1652 29.1079 166.5305 48.4511 -73.827 -2.1538 176.1374 63.0144 -178.0844 -59.3411 -126.3128 59.7103 -62.2758 59.8683 178.3542 53.3321 173.1247 -68.9706 -157.7221 -37.9295 79.9752 -54.6843 66.1166 -176.8578 156.5386 -82.6605 34.3652 -5.4439 172.31 141.7728 -40.4732 0.1968 -179.7201 -178.0876 1.9955 -3.7323 177.3465 174.5332 -4.388 55.1329 176.5554 -65.1336 -64.8991 56.5234 174.8344 177.3546 -61.2229 57.0881 -55.6735 64.6476 -176.613 64.4953 -175.1836 -56.4442 -177.7993 -57.4782 61.2612 -53.6849 -173.4471 69.5135 -176.3309 63.9069 -53.1325 66.8989 -52.8634 -169.9027 55.4866 -65.7809 177.4237 -65.0684 173.6641 56.8688 177.4863 56.2188 -60.5766 177.0792 -4.3525 -0.7654 177.8029 -177.704 0.2282 0.1676 178.0998 0.7535 179.6405 -177.8522 1.0347 0.4428 179.3611 -177.5286 1.3898 179.9635 -0.12 1.0585 -179.0251 179.4542 -0.4674 0.5453 -179.3763 -15.3763 163.5753 163.5697 -17.4786 -179.3466 0.3498 1.6502 -178.6534 -179.745 -3.4982 -0.8249 175.4219 177.1784 -1.0203 -2.5014 179.2999 -178.505 -0.6426 4.9856 -177.152 4.6341 178.8588 -172.9641 1.2606 -4.7684 -178.7787 173.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5631575 0.0531390 0.0506018 -14.00586 -9.99286 -9.96521 -9.96080 -9.95402 -9.95332 -9.93167 -9.93162 -9.93152 -9.92801 -9.92348 -9.92237 -9.90968 -9.89854 -9.89689 -9.89485 -9.89267 -9.89204 -9.89170 -9.89047 -9.88564 -9.88345 -0.99457 -0.98111 -0.96816 -0.96031 -0.85494 -0.84826 -0.78307 -0.76243 -0.72367 -0.70275 -0.69466 -0.68831 -0.66914 -0.66016 -0.65736 -0.63161 -0.61592 -0.59236 -0.57599 -0.56328 -0.54596 -0.54307 -0.53094 -0.50771 -0.49511 -0.49148 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-0.25842 0.29077 -0.57191 0.44965 0.34671 0.25951 0.18959 0.37166 -0.00071 0.01015 -0.07590 -0.25678 0.15351 0.09408 -0.03222 -0.02884 -0.00788 0.02246 -0.06653 0.03325 -0.01085 0.00563 0.01001 0.00700 -0.04916 0.06948 0.00197 0.00748 -0.00301 0.00004 0.00213 0.01367 -0.00337 0.01462 0.00014 -0.00143 0.00075 -0.00326 0.00063 0.00002 -0.00015 -0.00004 -0.00001 -0.00034 0.00016 -0.00035 0.00089 -0.00132 0.00016 0.00029 -0.00156 0.00208 -0.00272 0.00089 -0.00013 -0.00004 -0.00056 -0.00007 -0.00001 0.00003 0.00046 -0.00034 0.00031 0.00024 0.00006 -0.00036 0.00291 0.00007 0.00007 0.00004 0.00004 0.00024 0.00055 0.00014 0.00048 0.00002 0.00003 0.00001 0.00005 0.00011 0.00005 0.00319 -0.00339 0.00003 -0.00512 -0.00049 0.00007 -0.00378 -0.00088 0.00012 -0.00184 0.00079 -0.00005 -0.00016 -0.00077 -0.00907 0.00448 0.01437 -0.01130 0.00017 0.01636 -0.01014 -0.00044 0.00583 -0.00171 0.00017 -0.00922 -0.00451 0.01563 0.00030 0.00707 -0.00077 -0.02431 0.00937 -0.03832 0.01055 -0.01312 0.02087 -0.04445 0.00367 -0.08312 0.06131 -0.00081 0.01447 -0.00529 0.03788 0.03636 0.01710 -0.00881 -0.07544 0.03376 0.04552 0.00846 -0.00200 -0.03643 -0.00459 0.07256 0.04490 -0.00356 0.01421 0.07681 -0.04924 -0.01042 0.00310 0.01241 -0.02768 -0.02927 -0.00018 0.00233 -0.00677 0.01089 -0.00118 -0.00264 0.05368 -0.00702 0.03077 0.06881 -0.05874 -0.15967 -0.00490 -0.00832 -0.21048 -0.03221 -0.19067 0.00360 -0.15050 -0.03684 -0.00999 0.07499 0.17474 -0.38969 0.04329 0.00160 -0.01295 -0.67304 -0.58175 -0.03068 0.03084 -0.11579 0.28453 0.31703 -0.01712 0.58373 1.23049 -0.67454 -0.34698 -0.98091 -0.12423 0.27835 0.10180 0.16693 0.13906 -0.05646 -0.08214 -0.21064 -0.51499 -0.19319 0.08885 0.04727 -0.03608 -0.03195 -0.14568 -0.41045 0.07338 0.29106 0.12127 0.31748 0.10906 0.07290 0.08898 0.33338 0.14926 -0.16992 0.06047 0.17991 -0.04554 0.31634 -0.05985 0.21759 -0.36933 0.17278 0.28701 0.19194 0.22532 0.05401 -0.10657 0.30258 0.06990 -0.24588 -0.02003 0.10112 -0.16795 -0.38098 0.26018 0.11069 0.28104 0.10044 -0.08038 0.10834 0.05896 0.07251 0.08037 -0.27167 0.05363 -0.21329 -0.64044 -0.08580 -0.26588 -0.17308 0.36710 -0.41502 0.05695 -0.03516 0.06912 0.02898 0.37580 0.36226 0.52020 0.01286 0.64164 -0.01958 0.16292 -0.01779 -0.06277 0.15661 0.26366 0.02851 -0.01965 -0.23088 0.05932 -0.04168 -0.00325 0.02715 -0.10585 -0.03616 0.00553 -0.18154 -0.12538 0.34262 -0.10477 -0.01933 -0.30921 -0.33845 0.19448 0.01507 0.00373 0.08893 -0.20519 0.03916 0.00602 0.01690 -0.69521 -0.32091 -0.73051 0.76198 0.04983 0.55228 0.88321 0.16522 -0.06608 -0.43746 0.10827 -0.02771 -0.06554 0.06778 -0.01099 -0.03660 0.11461 0.05237 0.02228 0.01173 0.04918 0.87160 -0.27223 -0.47670 -0.73797 -0.11446 -0.06443 -0.15718 -0.03890 1.24707 0.36051 0.31979 -0.49154 0.84705 -0.90197 -0.36898 -0.28941 -0.24204 -0.37745 0.06577 -0.17001 0.17498 0.41826 -0.51190 -0.25500 0.13419 0.12523 0.01076 -0.08377 0.31981 -0.11992 0.03068 0.00467 -0.04486 0.17458 -0.01317 0.14707 0.07773 -0.03323 0.01029 -0.00058 -0.00905 -0.08350 0.01160 -0.10510 -0.00127 0.01551 -0.00767 0.02969 -0.00196 0.00713 0.00217 0.00034 0.00003 -0.00753 -0.00606 0.00074 -0.01243 0.01604 0.00022 -0.00198 -0.00281 0.03178 -0.01231 0.01921 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0284 -2.3221 -1.1076 2.5729 -109.4784 -155.1135 -156.2559 1.1903 -5.7837 -6.2521 30.8042 -14.8309 -15.9733 1.1903 -5.7837 -6.2521 -65.1362 7.0021 27.1047 -68.3372 -1.2507 55.8216 -0.4361 9.6794 34.1448 44.2916 -21288.6193 -1224.2794 -1373.7874 -530.5211 -435.1088 -181.5822 222.4990 -296.7578 272.4536 -4123.0644 -4116.2557 -430.4022 -109.5316 -171.7527 -103.7736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5485538 0.0524359 0.0485809 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 16090 LenP2D= 48991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.20D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 292 292 293 293 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.14831805834 -1224.17192915429 -0.023611095948 -1224.42841307851 -0.256483924217 -1223.38731968135 1.041093397151 -1224.49418359278 -1.106863911421 -1224.58944848850 -0.095264895726 -1224.59337539992 -0.003926911422 -1224.59378049395 -0.000405094029 -1224.59401412393 -0.000233629974 -1224.59402738667 -0.000013262739 -1224.59383155890 0.000195827766 -1224.59383993384 -0.000008374939 -1224.59383586154 0.000004072300 -1224.59384097640 -0.000005114864 -1224.59384114218 -0.000000165778 -1224.59384114501 -0.000000002826 -1224.59384114524 -0.000000000239 -1224.59384114531 -0.000000000062 -1224.59384114532 -0.000000000008 -1224.59384115 19 1.219722554019e+03 -7.490980869776e+03 2.729747254551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. 1.11587794e-02 -9.13581045e-01 -4.35781134e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015543164 -0.001994098 0.072688058 -0.001367735 0.008193038 -0.005816599 -0.008597824 -0.009008799 -0.000819429 -0.002356679 -0.008274505 -0.003354147 0.003588332 -0.017453442 0.002206313 0.008127100 0.002632663 0.003205364 0.006964437 0.001527878 0.000111625 0.000913880 0.002282217 0.005943162 0.001788737 0.000712622 -0.006250174 -0.004688777 0.013133326 0.000467841 -0.003817159 0.012450826 -0.004090553 0.013982276 0.007354524 0.000749411 0.005966744 -0.000482741 0.002023470 0.004995426 -0.001122962 -0.005265935 -0.006940568 0.001265270 0.013999927 -0.003089580 -0.000396447 0.000058617 -0.019995024 -0.000030759 -0.004727540 -0.016989352 0.000173536 -0.071728848 0.017472477 -0.000894998 0.003018031 -0.003795609 -0.004668264 0.005877563 -0.003051169 -0.001645942 -0.001804252 0.018653214 -0.002092908 0.005066451 0.002803352 0.010619436 -0.003142408 0.013813731 0.003823556 -0.002956945 0.001918353 0.009118485 -0.011809283 -0.012383292 -0.002029246 -0.003908031 -0.011379649 -0.007477972 -0.008191378 -0.001351401 -0.002324571 0.000223560 0.000687429 0.000442145 -0.000037691 0.000086554 -0.001408545 0.001459319 -0.001385766 -0.001305555 -0.001089489 -0.001522559 -0.001009234 0.001268229 0.000254527 -0.001784564 -0.001090225 0.007400803 -0.002930455 -0.006382976 -0.000489164 -0.002678070 -0.001193119 -0.000627246 -0.002312378 0.001774492 0.006782706 -0.001373484 0.007326386 -0.002919754 -0.000396286 0.001131629 -0.002525196 -0.000285631 -0.001730384 0.001622274 -0.000726323 -0.005005231 -0.003554185 -0.000630848 -0.004861340 -0.003412856 -0.000812719 0.001973755 0.001689390 -0.002411467 0.002490004 0.000782077 0.002440832 -0.001089323 -0.007037057 0.003547541 -0.002911997 -0.007795509 0.002398101 0.001525206 -0.004391107 0.001684524 -0.002289219 0.003790454 -0.000240608 0.007223815 0.002687795 -0.006301125 0.005089355 0.006233391 -0.005364458 -0.000132071 -0.002781639 -0.000157456 0.003193532 -0.001685111 0.007302428 0.007247681 -0.008617652 0.000923911 0.004335792 0.072688058 0.010029082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.61837661562 -1224.61840564928 -0.000029033665 -1224.61840566604 -0.000000016754 -1224.61855083477 -0.000145168734 -1224.61855752970 -0.000006694929 -1224.61855129238 0.000006237326 -1224.61855876750 -0.000007475125 -1224.61855902310 -0.000000255602 -1224.61855902423 -0.000000001132 -1224.61855902445 -0.000000000211 -1224.61855902452 -0.000000000074 -1224.61855902 11 1.218630355283e+03 -7.438388027039e+03 2.704096318984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797865 -18.785941 -18.784222 -18.724178 -14.033243 -14.006284 -9.995546 -9.969292 -9.967680 -9.963541 -9.952093 -9.940333 -9.939866 -9.936799 -9.934189 -9.925570 -9.923535 -9.919248 -9.906658 -9.901732 -9.900419 -9.896028 -9.895315 -9.894925 -9.894835 -9.890371 -9.888189 -0.977760 -0.963656 -0.947021 -0.937075 -0.857316 -0.851557 -0.779698 -0.759542 -0.723014 -0.699162 -0.691090 -0.688840 -0.666657 -0.662655 -0.650171 -0.629363 -0.618504 -0.595383 -0.576281 -0.566266 -0.548043 -0.543316 -0.532697 -0.507585 -0.497122 -0.491211 -0.478351 -0.465978 -0.463110 -0.453032 -0.434048 -0.423701 -0.419321 -0.416423 -0.413609 -0.407506 -0.396544 -0.393229 -0.392113 -0.386799 -0.384038 -0.382437 -0.377816 -0.376805 -0.372509 -0.369000 -0.362117 -0.361354 -0.347695 -0.341944 -0.338011 -0.335051 -0.326323 -0.318427 -0.307218 -0.304140 -0.298841 -0.297509 -0.291362 -0.283537 -0.281554 -0.276329 -0.275030 -0.268929 -0.252607 -0.230764 -0.216603 -0.210792 -0.196365 -0.192076 -0.188058 -0.149808 -0.066070 -0.028243 -0.026030 -0.009732 0.017394 0.029389 0.047969 0.057442 0.062688 0.083144 0.087466 0.091093 0.095088 0.100544 0.101018 0.107643 0.109362 0.112725 0.115809 0.118280 0.126919 0.135340 0.145358 0.149562 0.152324 0.155862 0.158037 0.161800 0.165353 0.167467 0.168806 0.173267 0.175800 0.178773 0.182277 0.183237 0.188239 0.189023 0.191323 0.193197 0.194614 0.202267 0.208779 0.214028 0.215670 0.219521 0.221842 0.228483 0.234645 0.237431 0.241735 0.250527 0.254785 0.256239 0.263031 0.265776 0.271882 0.278454 0.281410 0.288566 0.293952 0.295196 0.297091 0.298298 0.301212 0.308195 0.312225 0.314050 0.316754 0.319619 0.324418 0.332838 0.340325 0.342307 0.351880 0.352967 0.356673 0.361568 0.365586 0.368923 0.374763 0.378518 0.382206 0.391266 0.396842 0.401523 0.406290 0.408759 0.416622 0.418501 0.424473 0.429060 0.430053 0.434383 0.439540 0.440591 0.450911 0.454640 0.459527 0.464917 0.469956 0.481671 0.487354 0.491709 0.505439 0.510362 0.512885 0.528366 0.538050 0.538620 0.546740 0.560364 0.576617 0.593244 0.607907 0.613589 0.620210 0.623115 0.638941 0.645383 0.652612 0.660925 0.670264 0.697599 0.724941 0.733421 0.740008 0.757341 0.760946 0.780797 0.795339 0.802708 0.809982 0.819781 0.834397 0.838766 0.851267 0.860198 0.875100 0.886219 0.893479 0.900564 0.912140 0.918001 0.921681 0.937205 0.947123 0.957286 0.965780 0.982242 0.987708 0.989349 1.002554 1.008214 1.020336 1.025487 1.030832 1.044273 1.050940 1.057591 1.064704 1.079728 1.088297 1.096001 1.104476 1.108539 1.114877 1.130907 1.133185 1.144080 1.150957 1.154567 1.159471 1.165823 1.177500 1.185427 1.199616 1.210687 1.226582 1.243168 1.249138 1.259543 1.280663 1.320279 1.347184 1.354444 1.391931 1.431117 1.437230 1.463536 1.493510 1.599920 1.730795 1.745486 1.756258 1.817323 22.273397 22.337405 22.497165 22.505584 22.517251 22.524003 22.535644 22.571148 22.582696 22.587415 22.592118 22.608722 22.626799 22.646552 22.665745 22.670846 22.687906 22.719536 22.740930 22.793884 22.803590 31.518789 31.587449 41.542169 41.554740 41.575702 41.581232 29.116501 29.116864 29.117394 29.117546 22.044405 22.047312 15.956674 15.955428 15.955988 15.955460 15.958259 15.958644 15.958437 15.956558 15.956811 15.958295 15.958231 15.953307 15.953171 15.954597 15.952541 15.954731 15.957849 15.958376 15.957415 15.954322 15.953970 2.461302 2.527704 2.646670 2.417216 1.778363 2.109122 1.610834 1.534736 1.477468 1.715130 1.741672 1.431459 1.602228 1.692634 1.633058 1.674734 1.649651 1.647541 1.398856 1.673025 1.525595 1.594447 1.603346 1.621263 1.323257 1.444358 1.243387 1.379364 1.641113 1.605111 1.555926 1.563908 1.200828 1.291803 1.072723 1.191351 1.315182 1.208742 1.255971 1.250468 1.257647 1.150334 1.280156 1.279727 1.373742 1.327154 1.514468 1.322991 1.484042 1.334153 1.301724 1.449125 1.847518 1.256513 1.139587 1.792331 1.741816 1.400686 1.252118 2.038710 1.299610 1.963078 1.441506 1.545409 1.767930 2.240854 1.135682 1.679529 2.339083 1.780912 1.963005 1.663410 1.802926 1.360945 1.688937 1.692694 2.060490 2.065495 1.868944 1.693932 1.696183 1.304811 1.185267 1.208984 1.366014 1.295444 1.190425 1.516824 1.371112 1.378295 1.512908 1.592225 1.233526 1.368655 1.313302 1.548241 1.123795 1.475183 1.528067 1.852203 1.258208 1.644426 1.386250 1.470535 1.764662 1.391556 1.492518 1.263079 1.347077 1.134516 1.262597 1.478774 1.651475 1.642444 1.420460 1.238435 1.285691 1.524241 1.999811 1.479820 1.275477 1.547311 1.524834 1.594603 1.603957 1.568967 1.526247 1.519010 1.345691 1.607308 1.691275 1.442370 1.777276 1.512439 1.535128 1.627165 1.813448 2.051934 1.575911 1.875066 1.588599 1.694331 1.545793 1.687483 1.522276 1.612153 1.673276 1.405732 1.356159 1.792888 1.676279 1.513275 2.083938 1.880649 1.899903 1.736779 1.964020 2.272566 1.982200 2.253260 1.947752 1.744016 2.107640 1.989058 1.671074 2.054568 2.229097 2.450715 1.803370 1.813734 1.932226 2.181586 2.421843 2.166303 2.492203 2.164258 1.966528 2.135982 1.997101 2.103347 1.751025 1.828362 1.985266 2.296979 2.504477 2.850200 2.572864 2.236931 2.522439 2.345905 2.820188 2.346947 2.166594 2.138756 2.143824 2.224024 2.373092 2.584057 2.018031 2.466085 2.554699 2.613496 2.572762 2.586966 2.366933 2.793993 2.787144 2.685207 2.918158 2.699550 2.734345 2.651089 2.702836 2.829229 2.925975 2.818309 2.721929 2.909623 2.901147 2.784608 2.756687 2.927446 2.800762 2.822797 2.824643 2.904347 2.792189 2.889885 2.629612 2.761182 2.752037 2.820871 2.658614 2.841812 2.826924 2.767777 2.640472 2.632881 2.741156 2.931690 2.767870 2.785564 2.781308 2.752487 2.723894 2.850916 2.785598 2.837616 2.783012 2.796164 2.845182 2.834642 2.974162 2.854154 2.705245 2.827662 2.766541 2.713796 2.789877 3.251041 3.474293 2.865060 3.180507 4.318873 5.409022 5.105429 5.348857 5.453836 57.409445 57.408906 57.414823 57.392325 57.391144 57.405418 57.393722 57.412291 57.408849 57.408263 57.406782 57.401373 57.402535 57.391407 57.372737 57.385492 57.391625 57.399690 57.398019 57.383727 57.385372 80.071958 80.069396 105.842918 105.841644 105.841069 105.842925 1.218630355283D+03 PT13452.700S Fri Dec 8 22:41:57 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13241 0.85926 0.96842 0.84461 1.30968 1.02771 1.08331 0.40798 0.37538 0.21268 1.13227 0.85939 0.94378 0.88891 1.08883 1.15897 1.20645 0.25281 0.35127 0.37673 1.13226 0.85941 0.94001 0.89567 1.18408 1.06203 1.21105 0.38806 0.23704 0.37783 1.13227 0.85944 0.93783 0.90874 0.96202 1.35925 1.13160 0.15874 0.47435 0.37055 1.15930 0.83091 0.82158 0.78480 0.92581 1.18654 0.92143 0.07962 0.38825 0.06228 1.15917 0.83108 0.82377 0.75939 0.96609 1.15895 0.98534 0.14459 0.49140 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13250 0.85921 0.96942 0.86779 1.30641 1.03447 1.03987 0.44293 0.36794 0.26727 1.13231 0.85942 0.94182 0.90139 1.11118 1.17119 1.15144 0.29526 0.35622 0.36722 1.13231 0.85938 0.94200 0.90751 1.15690 1.13070 1.14485 0.37765 0.31879 0.32112 1.13232 0.85943 0.93982 0.91295 0.95174 1.32790 1.15088 0.16346 0.47050 0.38265 1.15917 0.83106 0.81161 0.75510 0.92661 1.21784 0.92515 0.07252 0.41626 0.05190 1.15913 0.83110 0.82131 0.75956 0.97205 1.13459 1.01572 0.15320 0.43362 0.19501 1.17430 0.81428 0.72385 0.61678 0.89145 0.91076 0.85398 0.17287 0.19108 0.05158 1.17429 0.81422 0.72286 0.63011 0.86039 0.90814 0.89210 0.06467 0.18588 0.14337 1.17429 0.81424 0.72442 0.61677 0.86594 0.90552 0.88916 0.07384 0.17986 0.13703 1.17431 0.81423 0.73037 0.64150 0.89083 0.91992 0.82599 0.09677 0.19979 0.10733 1.17432 0.81421 0.73147 0.63820 0.87256 0.92187 0.83670 0.08219 0.19474 0.11699 1.17439 0.81407 0.76423 0.31862 0.83292 0.81690 0.92081 -0.10953 0.12067 -0.14033 1.17432 0.81404 0.74420 0.56332 0.92036 0.80883 0.90316 0.02801 0.25053 0.16999 1.17432 0.81411 0.74661 0.53185 0.91452 0.81347 0.90247 0.09995 0.23550 0.14299 1.17435 0.81400 0.74940 0.57297 0.92540 0.79148 0.90648 0.05762 0.22220 0.15633 1.17434 0.81407 0.74504 0.56484 0.92299 0.81033 0.89270 0.16052 0.24486 0.15520 1.17434 0.81412 0.76013 0.31068 0.80241 0.85345 0.93030 -0.11229 0.13239 -0.15930 1.17449 0.81396 0.78439 0.26228 0.89883 0.77088 0.82801 0.10465 0.16863 0.08393 1.17434 0.81383 0.74960 0.48647 0.89563 0.85197 0.86299 -0.07165 -0.05401 -0.06786 1.17426 0.81397 0.73994 0.59169 0.89473 0.87059 0.88801 0.11859 0.24134 0.21554 1.17429 0.81399 0.74139 0.58416 0.90289 0.87092 0.86901 0.19440 0.17745 0.18800 1.17443 0.81390 0.76837 0.33986 0.94274 0.80729 0.78774 -0.06142 0.11480 0.07796 1.17442 0.81386 0.76952 0.32774 0.87329 0.81278 0.85578 -0.02897 0.07225 0.03558 1.17433 0.81396 0.75764 0.34852 0.77568 0.88988 0.89499 -0.02318 0.18307 0.12621 1.17438 0.81431 0.75080 0.68157 0.75760 0.90359 0.96364 0.09246 0.16542 0.19578 1.17435 0.81430 0.74895 0.68976 0.96283 0.84237 0.82741 0.20956 0.13675 0.12664 1.17438 0.81430 0.74844 0.69042 0.80365 0.95630 0.86502 0.12481 0.18800 0.15656 0.51273 0.29577 0.51534 0.26485 0.51356 0.28776 0.51215 0.28173 0.51203 0.28285 0.51352 0.29024 0.51690 0.25747 0.51129 0.29463 0.51141 0.28821 0.51951 0.26791 0.51838 0.24753 0.51775 0.26245 0.50585 0.18891 0.51625 0.26826 0.49799 0.18709 0.50736 0.20362 0.51318 0.25561 0.51412 0.25899 0.51327 0.28191 0.51064 0.23531 0.51147 0.25877 0.51325 0.24676 0.51098 0.25507 0.50808 0.22228 0.51269 0.28249 0.51438 0.25593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287809 -0.287456 -0.291219 -0.291647 -0.167228 -0.475274 -0.400932 -0.396038 -0.381059 -0.401039 -0.383263 0.487243 -0.376766 -0.375778 -0.370228 -0.484887 0.493776 0.109965 0.358689 -0.548666 -0.516514 0.234327 0.293760 0.058897 -0.499553 -0.532937 -0.521872 0.191496 0.219817 0.198671 0.206125 0.205115 0.196241 0.225629 0.194078 0.200373 0.212581 0.234083 0.219793 0.305244 0.215492 0.314919 0.289025 0.231211 0.226889 0.204825 0.254052 0.229757 0.239993 0.233951 0.269631 0.204828 0.229688 0.00000 6.13503765e-02 3.89845615e-01 -9.92682361e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1559 0.9909 -0.2523 1.0343 -104.2512 -156.0868 -156.1710 -4.8918 -10.3962 -9.7834 34.5851 -17.2505 -17.3347 -4.8918 -10.3962 -9.7834 -63.1565 75.5687 65.1877 -67.4666 61.1678 74.5941 -7.1511 29.6653 32.7815 42.9294 -21565.1609 -1133.0217 -1640.2893 -909.4411 -494.2775 -484.0370 373.6840 -347.6182 391.8897 -4179.4678 -4226.5403 -421.7902 -185.4441 -162.7297 -154.3057 0 -1224.618559 7.518E-9 2.903E-5 25.7131853,-12.8252894,-12.8878959,-3.6369523,-7.7293252,-7.2737443 C01[X(C21H26N2O4)] 0.0613504 0.3898456 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-0.000033304 -0.000020885 -0.000010702 -0.000000134 0.000003385 -0.000003714 0.000001574 0.000004985 -0.000000221 -0.000008145 -0.000003295 -0.000011148 -0.000009391 0.000004399 -0.000004306 -0.000004755 0.000005872 0.000003865 -0.000001941 0.000010183 0.000027759 0.000013268 0.000006091 -0.000019521 -0.000002499 -0.000013208 -0.000002926 -0.000002475 0.000010721 0.000002836 0.000004965 0.000003503 -0.000025102 -0.000004583 0.000004672 0.000001660 0.000003143 0.000013745 -0.000006010 -0.000010605 -0.000008357 0.000001004 -0.000000671 0.000008184 0.000004549 0.000012015 0.000005673 -0.000002923 0.000004558 -0.000009933 -0.000008320 0.000005933 0.000000423 0.000013633 0.000008713 0.000004264 -0.000004308 -0.000005435 -0.000007429 0.000006945 0.000017067 0.000004155 -0.000010260 -0.000009588 -0.000001127 -0.000002472 -0.000003580 -0.000008473 -0.000000642 0.000006452 -0.000003703 0.000000639 0.000004668 -0.000004738 -0.000000450 0.000004782 -0.000004426 0.000005903 0.000002194 -0.000002268 344.2356999999997 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000226179 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23703.inp" -scrdir="/scratch/" chk=000226179-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226179 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000481 0.000075 0.107013 0.023747 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.308129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2291.0428021060 322 752 322 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 53 53 53 1.00e+00 60 F C21H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:25,26,27,7,8,9,15,16,13,14,10,11,21,20,19,17,12,22,23,24,18,6,5,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:53O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s5;s12;s12;s13;s14;s6s15s16;s1s6;s18;s19;s19;s2s21;s3s20;s4s22s23;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s6;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5485538 0.0524359 0.0485809 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= 23005 NPrTT= 117048 LenC2= 16090 LenP2D= 48991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.20D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 293 293 294 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.18340399827 -1224.31935925948 -0.135955261213 -1224.39595748229 -0.076598222806 -1223.69723684141 0.698720640877 -1224.55841183480 -0.861174993386 -1224.61313124911 -0.054719414316 -1224.61825719803 -0.005125948918 -1224.61843518365 -0.000177985618 -1224.61857745275 -0.000142269099 -1224.61850926924 0.000068183506 -1224.61851331774 -0.000004048497 -1224.61851020452 0.000003113223 -1224.61851944563 -0.000009241114 -1224.61851968730 -0.000000241674 -1224.61851969364 -0.000000006332 -1224.61851969396 -0.000000000322 -1224.61851969407 -0.000000000115 -1224.61851969409 -0.000000000020 -1224.61851969 18 1.218630505585e+03 -7.438388026690e+03 2.704096199304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 570000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.26D+03 2.49D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.94D+02 3.07D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 8.81D-01 6.02D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 6.05D-04 1.78D-03. 98 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 8.08D-08 1.65D-05. 10 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 4.60D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.32D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 746 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.726 4.240 263.281 -3.309 -6.490 145.197 787.993 22.641 544.297 2.289 -27.968 239.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7307.500S Fri Dec 8 23:12:35 2017 -18.79786 -18.78594 -18.78423 -18.72418 -14.03324 -14.00629 -9.99554 -9.96929 -9.96769 -9.96355 -9.95209 -9.94033 -9.93986 -9.93680 -9.93419 -9.92556 -9.92354 -9.91925 -9.90667 -9.90173 -9.90042 -9.89603 -9.89531 -9.89492 -9.89483 -9.89037 -9.88819 -0.97776 -0.96366 -0.94702 -0.93707 -0.85732 -0.85156 -0.77970 -0.75954 -0.72302 -0.69916 -0.69109 -0.68884 -0.66666 -0.66266 -0.65017 -0.62936 -0.61850 -0.59538 -0.57628 -0.56627 -0.54804 -0.54332 -0.53270 -0.50758 -0.49712 -0.49121 -0.47835 -0.46598 -0.46311 -0.45303 -0.43405 -0.42370 -0.41932 -0.41642 -0.41361 -0.40750 -0.39654 -0.39323 -0.39211 -0.38680 -0.38404 -0.38244 -0.37782 -0.37680 -0.37251 -0.36900 -0.36212 -0.36135 -0.34770 -0.34195 -0.33801 -0.33505 -0.32632 -0.31843 -0.30722 -0.30414 -0.29884 -0.29751 -0.29137 -0.28354 -0.28156 -0.27633 -0.27503 -0.26893 -0.25261 -0.23076 -0.21660 -0.21079 -0.19637 -0.19208 -0.18806 -0.14981 -0.06607 -0.02825 -0.02603 -0.00973 0.01740 0.02939 0.04797 0.05744 0.06269 0.08314 0.08747 0.09110 0.09509 0.10054 0.10102 0.10764 0.10936 0.11272 0.11580 0.11828 0.12692 0.13534 0.14537 0.14956 0.15233 0.15586 0.15803 0.16180 0.16536 0.16747 0.16881 0.17326 0.17580 0.17878 0.18227 0.18326 0.18824 0.18903 0.19132 0.19319 0.19461 0.20226 0.20878 0.21402 0.21566 0.21951 0.22184 0.22848 0.23465 0.23743 0.24173 0.25052 0.25478 0.25623 0.26302 0.26576 0.27187 0.27845 0.28140 0.28855 0.29395 0.29518 0.29709 0.29822 0.30119 0.30820 0.31222 0.31404 0.31673 0.31958 0.32441 0.33283 0.34034 0.34231 0.35188 0.35296 0.35668 0.36157 0.36557 0.36892 0.37476 0.37851 0.38220 0.39122 0.39684 0.40152 0.40628 0.40876 0.41660 0.41849 0.42448 0.42907 0.43005 0.43438 0.43952 0.44059 0.45091 0.45465 0.45953 0.46491 0.46996 0.48167 0.48736 0.49169 0.50545 0.51036 0.51288 0.52836 0.53806 0.53865 0.54676 0.56037 0.57663 0.59325 0.60790 0.61359 0.62022 0.62311 0.63894 0.64539 0.65262 0.66094 0.67027 0.69763 0.72495 0.73342 0.74003 0.75731 0.76094 0.78081 0.79534 0.80270 0.81000 0.81977 0.83440 0.83876 0.85126 0.86020 0.87510 0.88622 0.89346 0.90057 0.91215 0.91799 0.92168 0.93719 0.94713 0.95728 0.96580 0.98224 0.98770 0.98936 1.00256 1.00820 1.02032 1.02549 1.03082 1.04425 1.05093 1.05758 1.06471 1.07973 1.08829 1.09599 1.10448 1.10853 1.11486 1.13088 1.13317 1.14407 1.15093 1.15454 1.15948 1.16579 1.17749 1.18542 1.19959 1.21067 1.22654 1.24315 1.24912 1.25955 1.28065 1.32028 1.34716 1.35445 1.39191 1.43109 1.43720 1.46353 1.49351 1.59992 1.73080 1.74550 1.75627 1.81733 22.27339 22.33740 22.49717 22.50559 22.51726 22.52400 22.53565 22.57115 22.58269 22.58741 22.59212 22.60873 22.62680 22.64655 22.66575 22.67085 22.68790 22.71953 22.74093 22.79388 22.80359 31.51880 31.58744 41.54217 41.55473 41.57571 41.58124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287803 -0.287465 -0.291282 -0.291627 -0.167267 -0.475180 -0.401061 -0.395470 -0.381359 -0.401484 -0.382666 0.487319 -0.376689 -0.375907 -0.370194 -0.484844 0.493626 0.109965 0.358658 -0.548858 -0.516635 0.234399 0.294151 0.058762 -0.499579 -0.532959 -0.521761 0.191497 0.219829 0.198599 0.205983 0.205141 0.196267 0.225688 0.194155 0.200221 0.212504 0.234054 0.219824 0.305209 0.215496 0.314905 0.289057 0.231220 0.226899 0.204824 0.254060 0.229757 0.239994 0.233959 0.269596 0.204800 0.229672 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 N N C C C C C C C C C C C C C C C C C C C C C -0.287803 -0.287465 -0.291282 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