Gaussian 09 GINC-KIMIK2021 CBGUSER 000235612 EM64L-G09RevD.01 17-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 488.36269999999973 0 1 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17946.inp" -scrdir="/scratch/" chk=000235612.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 000235612 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 32 32 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 5 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27 28 28 29 29 30 31 32 33 5 7 8 22 6 9 10 23 26 47 27 48 49 50 34 18 34 45 19 34 46 16 20 26 17 21 27 24 28 25 29 20 32 21 33 35 36 24 30 25 31 37 38 30 31 32 39 33 40 41 42 43 44 1.6884 1.4354 1.4396 1.725 1.6883 1.4355 1.4395 1.725 1.375 0.9919 1.375 0.9919 0.9686 0.9686 1.2137 1.43 1.4229 1.0221 1.43 1.4229 1.0221 1.4178 1.4224 1.4417 1.4178 1.4224 1.4417 1.4298 1.433 1.4298 1.433 1.3878 1.4323 1.3878 1.4323 1.0882 1.0882 1.374 1.4176 1.374 1.4176 1.0967 1.0967 1.3802 1.3802 1.3692 1.0934 1.3692 1.0934 1.0956 1.0956 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 26 27 1 2 18 18 34 19 19 34 16 16 20 17 17 21 14 14 24 15 15 25 12 12 20 13 13 21 14 14 18 15 15 19 1 1 24 2 2 25 16 16 22 17 17 23 3 3 14 4 4 15 16 16 32 17 17 33 22 22 26 23 23 27 18 18 28 19 19 29 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 7 8 22 8 22 22 9 10 23 10 23 23 47 48 49 50 34 45 45 34 46 46 20 26 26 21 27 27 24 28 28 25 29 29 20 32 32 21 33 33 18 35 35 19 36 36 24 30 30 25 31 31 22 37 37 23 38 38 14 30 30 15 31 31 32 39 39 33 40 40 26 41 41 27 42 42 28 43 43 29 44 44 12 13 13 106.2652 103.55 99.965 121.0522 110.5466 112.7231 106.2626 103.561 99.9574 121.0436 110.5501 112.7274 111.809 111.8087 116.097 116.1047 124.9803 115.5299 119.4897 124.9803 115.5299 119.4897 120.1227 117.517 122.3602 120.1226 117.517 122.3603 119.8609 118.6187 121.5204 119.8608 118.6188 121.5204 117.3961 122.0268 120.5771 117.3962 122.0266 120.5772 119.7321 118.4381 121.8297 119.7322 118.438 121.8298 120.3012 118.269 121.4295 120.3 118.2701 121.4296 120.2961 118.5438 121.159 120.2962 118.5445 121.1583 122.1264 115.6214 122.2522 122.1263 115.6213 122.2524 121.1777 118.5506 120.2716 121.1777 118.5506 120.2717 118.6435 121.1622 120.1927 118.6433 121.1626 120.1925 119.7715 119.6888 120.5396 119.7715 119.6888 120.5397 123.6726 123.6725 112.6549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 22 5 5 7 7 8 8 9 10 23 6 6 9 9 10 10 47 47 48 48 34 34 45 45 18 18 45 45 34 34 46 46 19 19 46 46 20 20 26 26 16 16 26 26 16 16 20 20 21 21 27 27 17 17 27 27 17 17 21 21 14 14 28 28 14 14 24 24 15 15 29 29 15 15 25 25 12 12 32 32 12 12 20 20 13 13 33 33 13 13 21 21 1 1 30 30 1 1 24 24 2 2 31 31 2 2 25 25 3 3 14 14 4 4 15 15 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 5 5 5 22 22 22 22 22 22 6 6 6 23 23 23 23 23 23 26 26 27 27 18 18 18 18 34 34 34 34 19 19 19 19 34 34 34 34 16 16 16 16 20 20 20 20 26 26 26 26 17 17 17 17 21 21 21 21 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 20 20 20 20 32 32 32 32 21 21 21 21 33 33 33 33 24 24 24 24 30 30 30 30 25 25 25 25 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 49 49 49 24 30 24 30 24 30 50 50 50 25 31 25 31 25 31 14 30 15 31 20 32 20 32 11 13 11 13 21 33 21 33 11 12 11 12 24 28 24 28 18 35 18 35 3 30 3 30 25 29 25 29 19 36 19 36 4 31 4 31 22 37 22 37 32 39 32 39 23 38 23 38 33 40 33 40 14 35 14 35 28 43 28 43 15 36 15 36 29 44 29 44 16 37 16 37 26 41 26 41 17 38 17 38 27 42 27 42 22 41 22 41 23 42 23 42 18 43 18 43 19 44 19 44 98.416 -30.1214 -146.5938 -86.9758 92.8356 24.7118 -155.4768 163.6656 -16.523 98.192 -30.34 -146.8178 -87.0379 92.7737 24.6444 -155.544 163.5934 -16.595 -0.1274 179.8047 -0.1176 179.813 -179.8995 0.1276 0.0177 -179.9552 0.0243 -179.9754 -179.8898 0.1104 -179.8883 0.1411 0.0253 -179.9453 0.0384 -179.9619 -179.8721 0.1277 -179.8974 0.0581 0.1912 -179.8534 -0.0204 179.9518 179.8865 -0.1412 179.7941 -0.1335 -0.1152 179.9572 -179.8975 0.0572 0.191 -179.8543 -0.0211 179.951 179.886 -0.1419 179.7925 -0.1335 -0.1169 179.9571 -0.0129 -179.6467 -179.967 0.3991 -0.0538 179.9509 179.9009 -0.0944 -0.0132 -179.647 -179.9665 0.3997 -0.0528 179.952 179.9011 -0.0941 -179.9965 0.0322 -0.0232 -179.9945 -179.9999 -0.0075 0.028 -179.9795 -179.9921 0.0367 -0.021 -179.9922 179.9957 -0.0135 0.026 -179.9832 179.5696 -0.8063 -0.2357 179.3884 -179.5168 0.9456 0.2924 -179.2452 179.5707 -0.8052 -0.2348 179.3893 -179.518 0.9448 0.2914 -179.2458 179.9648 -0.4929 -0.1031 179.4391 179.9669 -0.4912 -0.1026 179.4393 0.0112 -179.9812 -179.9936 0.014 0.0117 -179.9791 -179.9933 0.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 29890 NPrTT= 153388 LenC2= 18239 LenP2D= 55153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 388 RedAO= T EigKep= 2.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00143 0.00216 0.01191 0.01295 0.01323 0.01347 0.01352 0.01363 0.01390 0.01450 0.01672 0.01684 0.01726 0.01727 0.01734 0.01758 0.01765 0.01809 0.01815 0.01863 0.01883 0.01922 0.01934 0.01956 0.01976 0.01980 0.02008 0.02012 0.02018 0.02027 0.02050 0.02053 0.02078 0.02091 0.02118 0.02128 0.02141 0.02214 0.02225 0.02239 0.02276 0.05926 0.10148 0.10823 0.11441 0.13236 0.13339 0.13984 0.15721 0.15894 0.15962 0.15988 0.15990 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16049 0.16074 0.16209 0.16775 0.18892 0.19735 0.20432 0.22403 0.22403 0.22974 0.23488 0.23500 0.23511 0.23542 0.23582 0.23754 0.23969 0.24630 0.24663 0.24960 0.24985 0.24993 0.24998 0.24999 0.25004 0.25046 0.25844 0.27029 0.30157 0.32471 0.33040 0.33754 0.34046 0.34051 0.34175 0.34193 0.34232 0.34418 0.34419 0.35028 0.35047 0.36744 0.37329 0.37404 0.38155 0.38527 0.38617 0.39075 0.39120 0.39840 0.39982 0.40968 0.41051 0.41439 0.41496 0.41805 0.42570 0.43102 0.43658 0.43995 0.44680 0.44694 0.46542 0.46561 0.47637 0.47778 0.49136 0.49250 0.49253 0.49516 0.49965 0.50028 0.50502 0.51288 0.52838 0.53668 0.54967 0.60269 0.97783 0.99893 1.00765 1.02736 RFO step: Lambda=-1.68228041D-07. 1 2 3 0.00165665 0.00000269 0.00000000 0.00000101 0.00000007 0.00000007 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 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 3.51368 3.05714 3.05825 3.52911 3.51389 3.05721 3.05821 3.52902 2.64852 1.86811 2.64844 1.86807 1.89288 1.89288 2.38453 2.68381 2.66334 1.93218 2.68383 2.66336 1.93218 2.73833 2.69679 2.73336 2.73836 2.69684 2.73333 2.70224 2.70687 2.70220 2.70689 2.65915 2.71573 2.65913 2.71575 2.07833 2.07835 2.62117 2.67369 2.62125 2.67362 2.06806 2.06805 2.63804 2.63808 2.62936 2.07025 2.62932 2.07025 2.06540 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2.83952 -3.13986 -0.00946 0.00448 3.13489 -0.01615 3.12553 3.12262 -0.01888 -3.13607 -0.00579 0.00648 3.13677 -0.01819 3.12331 3.12241 -0.01927 -3.09781 0.03051 0.04171 -3.11315 -0.02769 3.08288 3.11607 -0.05655 3.11519 -0.04876 -0.02855 3.09069 -3.09915 0.02936 0.04020 -3.11448 -0.02680 3.08379 3.11713 -0.05546 3.11619 -0.04794 -0.02773 3.09132 -0.01027 3.14037 -3.13818 0.01246 -0.01196 3.13304 3.11619 -0.02200 -0.00935 -3.14125 -3.13745 0.01384 -0.01142 3.13344 3.11693 -0.02140 3.13619 0.02506 0.00546 -3.10567 -3.11638 0.01588 0.01378 -3.13714 3.13609 0.02493 0.00548 -3.10568 -3.11690 0.01524 0.01313 -3.13791 -3.13542 -0.00288 -0.01688 3.11566 3.12912 0.02191 0.01049 -3.09671 -3.13464 -0.00274 -0.01647 3.11542 3.12764 0.02058 0.00940 -3.09767 -3.13923 -0.03158 0.02343 3.13108 -3.13896 -0.03145 0.02387 3.13138 -0.01029 3.14086 3.12787 -0.00416 -0.00993 3.14134 3.12837 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000018 0.007891 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.902648e-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 1 1 2 2 2 2 3 3 4 4 5 6 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27 28 28 29 29 30 31 32 33 5 7 8 22 6 9 10 23 26 47 27 48 49 50 34 18 34 45 19 34 46 16 20 26 17 21 27 24 28 25 29 20 32 21 33 35 36 24 30 25 31 37 38 30 31 32 39 33 40 41 42 43 44 1.8594 1.6178 1.6184 1.8675 1.8595 1.6178 1.6183 1.8675 1.4015 0.9886 1.4015 0.9885 1.0017 1.0017 1.2618 1.4202 1.4094 1.0225 1.4202 1.4094 1.0225 1.4491 1.4271 1.4464 1.4491 1.4271 1.4464 1.43 1.4324 1.4299 1.4324 1.4072 1.4371 1.4072 1.4371 1.0998 1.0998 1.3871 1.4149 1.3871 1.4148 1.0944 1.0944 1.396 1.396 1.3914 1.0955 1.3914 1.0955 1.093 1.093 1.0903 1.0903 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 5 5 7 7 8 6 6 6 9 9 10 26 27 1 2 18 18 34 19 19 34 16 16 20 17 17 21 14 14 24 15 15 25 12 12 20 13 13 21 14 14 18 15 15 19 1 1 24 2 2 25 16 16 22 17 17 23 3 3 14 4 4 15 16 16 32 17 17 33 22 22 26 23 23 27 18 18 28 19 19 29 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 7 8 22 8 22 22 9 10 23 10 23 23 47 48 49 50 34 45 45 34 46 46 20 26 26 21 27 27 24 28 28 25 29 29 20 32 32 21 33 33 18 35 35 19 36 36 24 30 30 25 31 31 22 37 37 23 38 38 14 30 30 15 31 31 32 39 39 33 40 40 26 41 41 27 42 42 28 43 43 29 44 44 12 13 13 108.885 108.0334 95.7783 120.5495 109.9135 110.79 108.7946 108.1108 95.8016 120.5629 109.9527 110.7289 111.9913 112.0039 107.393 107.3944 127.8319 114.5266 117.6413 127.8358 114.5258 117.6384 118.9101 118.3926 122.6972 118.9045 118.3913 122.7041 120.2159 118.3672 121.4124 120.2165 118.3695 121.4096 117.5622 122.6146 119.8202 117.5619 122.6155 119.8194 121.3087 120.2676 118.4007 121.314 120.2738 118.3893 117.7526 117.3746 124.8605 117.7595 117.3697 124.8581 117.6143 121.1622 121.2213 117.6169 121.1514 121.2292 122.3979 116.3803 121.2103 122.4079 116.3676 121.213 122.1755 118.4902 119.334 122.1778 118.4887 119.3332 117.6489 121.7901 120.5315 117.6494 121.7785 120.5423 119.3931 119.1197 121.485 119.3915 119.1215 121.4847 124.1478 124.1515 111.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 22 5 5 7 7 8 8 9 10 23 6 6 9 9 10 10 47 47 48 48 34 34 45 45 18 18 45 45 34 34 46 46 19 19 46 46 20 20 26 26 16 16 26 26 16 16 20 20 21 21 27 27 17 17 27 27 17 17 21 21 14 14 28 28 14 14 24 24 15 15 29 29 15 15 25 25 12 12 32 32 12 12 20 20 13 13 33 33 13 13 21 21 1 1 30 30 1 1 24 24 2 2 31 31 2 2 25 25 3 3 14 14 4 4 15 15 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 5 5 5 22 22 22 22 22 22 6 6 6 23 23 23 23 23 23 26 26 27 27 18 18 18 18 34 34 34 34 19 19 19 19 34 34 34 34 16 16 16 16 20 20 20 20 26 26 26 26 17 17 17 17 21 21 21 21 27 27 27 27 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 20 20 20 20 32 32 32 32 21 21 21 21 33 33 33 33 24 24 24 24 30 30 30 30 25 25 25 25 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 49 49 49 24 30 24 30 24 30 50 50 50 25 31 25 31 25 31 14 30 15 31 20 32 20 32 11 13 11 13 21 33 21 33 11 12 11 12 24 28 24 28 18 35 18 35 3 30 3 30 25 29 25 29 19 36 19 36 4 31 4 31 22 37 22 37 32 39 32 39 23 38 23 38 33 40 33 40 14 35 14 35 28 43 28 43 15 36 15 36 29 44 29 44 16 37 16 37 26 41 26 41 17 38 17 38 27 42 27 42 22 41 22 41 23 42 23 42 18 43 18 43 19 44 19 72.4244 -60.1326 -174.2201 -95.375 85.8377 17.1242 -161.6631 152.8327 -25.9547 71.9833 -60.5817 -174.6322 -94.4517 86.7818 17.9687 -160.7977 153.6764 -25.0901 -18.7103 162.5076 -18.5151 162.7099 -179.9495 -0.5907 0.1922 179.551 -0.8338 179.1886 179.0206 -0.9569 -179.7139 -0.3579 0.3165 179.6726 -0.9418 179.0358 179.0269 -0.9955 -177.5018 1.7377 2.3884 -178.372 -1.573 176.6571 178.5417 -3.2281 178.4857 -2.79 -1.6285 177.0958 -177.5775 1.6722 2.3016 -178.4487 -1.5232 176.7072 178.6031 -3.1664 178.5376 -2.7456 -1.5881 177.1286 -0.5893 179.9401 -179.8052 0.7242 -0.6848 179.5132 178.5452 -1.2568 -0.5344 -179.9676 -179.7609 0.8059 -0.6535 179.536 178.5869 -1.2236 179.6837 1.4214 0.3062 -177.9561 -178.5584 0.9057 0.7864 -179.7495 179.683 1.4201 0.3082 -177.9547 -178.5931 0.8632 0.749 -179.7948 -179.6534 -0.1831 -0.9658 178.5044 179.294 1.2617 0.6019 -177.4304 -179.6088 -0.176 -0.9437 178.489 179.2078 1.1848 0.538 -177.4849 -179.863 -1.8048 1.3393 179.3976 -179.842 -1.7934 1.3672 179.4158 -0.5833 179.9657 179.2172 -0.2338 -0.563 179.9941 179.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 488.36269999999973 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.404899 0.000000 5.029101 15.541423 0.000000 15.541438 5.029103 11.749296 0.000000 1.688357 18.719797 5.573949 15.902192 0.000000 18.720367 1.688345 15.902269 5.572990 19.176236 0.000000 1.435447 18.547812 6.154467 16.006361 2.503727 18.800999 0.000000 1.439565 19.373629 5.084897 16.252929 2.462073 19.662395 2.502929 0.000000 18.547590 1.435473 16.006298 6.154787 18.800205 2.503695 18.612902 19.593356 0.000000 19.373527 1.439545 16.252952 5.085252 19.661668 2.462231 19.593481 20.294384 2.502827 0.000000 9.212475 9.212444 7.221568 7.221563 9.591470 9.591776 9.349111 10.251117 9.348934 10.251028 0.000000 8.171195 10.505051 5.179701 7.392902 8.603297 10.896377 8.624560 8.980528 10.880639 11.343872 2.326471 0.000000 10.505073 8.171175 7.392905 5.179698 10.896229 8.603331 10.880737 11.343888 8.624507 8.980540 2.326471 2.368290 0.000000 4.554037 14.186560 2.465197 11.014408 5.118195 14.539002 5.245492 5.270632 14.483250 15.056839 5.271636 3.720615 6.088658 0.000000 14.186582 4.554020 11.014411 2.465195 14.538705 5.117974 14.483405 15.056892 5.245545 5.270711 5.271634 6.088658 3.720615 9.808250 0.000000 4.026724 14.380235 3.723183 11.641422 4.590712 14.716174 4.389292 5.059285 14.548995 15.349616 5.205719 4.251722 6.526876 1.417770 10.177019 0.000000 14.380258 4.026700 11.641423 3.723182 14.715702 4.590969 14.549217 15.349722 4.389158 5.059214 5.205716 6.526875 4.251722 10.177018 1.417770 10.354716 0.000000 6.768782 11.765661 4.320574 8.819908 7.228917 12.135099 7.198616 7.633213 12.055029 12.662021 2.920077 1.430007 3.736623 2.430448 7.433909 2.822240 7.750537 0.000000 11.765685 6.768760 8.819910 4.320570 12.134825 7.228991 12.055178 12.662075 7.198548 7.633206 2.920076 3.736623 1.430007 7.433910 2.430447 7.750539 2.822239 5.032084 0.000000 5.976395 12.912591 2.934400 9.604680 6.478285 13.280757 6.629882 6.658164 13.275052 13.737157 4.291301 2.407741 4.759859 1.422379 8.476128 2.461162 8.931348 1.387789 6.143911 0.000000 12.912611 5.976379 9.604682 2.934399 13.280567 6.478063 13.275163 13.737179 6.629932 6.658252 4.291297 4.759858 2.407740 8.476127 1.422380 8.931348 2.461162 6.143909 1.387786 7.118658 0.000000 1.725028 16.780554 3.635251 13.822985 2.614241 17.107484 2.602760 2.639422 16.972047 17.719664 7.632617 6.465602 8.812207 2.829158 12.509224 2.431936 12.753946 5.077436 10.097309 4.251482 11.217700 0.000000 16.780577 1.725014 13.822986 3.635247 17.107018 2.614074 16.972266 17.719764 2.602823 2.639459 7.632613 8.812206 6.465601 12.509222 2.829156 12.753947 2.431936 10.097307 5.077433 11.217700 4.251481 15.137923 0.000000 2.693596 15.737498 4.168909 13.071156 3.363172 16.060420 2.975826 3.878218 15.861088 16.732350 6.531787 5.681204 7.950591 2.464321 11.584183 1.429773 11.717630 4.251943 9.154818 3.766621 10.352535 1.374028 14.128951 0.000000 15.737519 2.693570 13.071154 4.168907 16.059871 3.363617 15.861335 16.732473 2.975617 3.878089 6.531780 7.950587 5.681200 11.584178 2.464317 11.717627 1.429770 9.154813 4.251938 10.352532 3.766618 14.128947 1.374032 13.062510 0.000000 3.980427 15.421392 1.374980 11.983130 4.590648 15.772867 4.979626 4.349953 15.776619 16.233802 6.663008 4.916984 7.262230 1.441652 10.971456 2.444805 11.439506 3.765335 8.652644 2.509308 9.599619 2.406301 13.724590 2.795977 12.859261 0.000000 15.421411 3.980422 11.983131 1.374980 15.772637 4.589974 15.776743 16.233830 4.979847 4.350192 6.663004 7.262228 4.916982 10.971454 1.441650 11.439505 2.444804 8.652642 3.765332 9.599619 2.509308 13.724590 2.406297 12.859264 2.795974 12.060710 0.000000 5.189614 13.301985 4.914457 10.950626 5.657969 13.633516 5.268446 6.345140 13.387100 14.337916 4.092385 3.742129 5.771189 2.451460 9.271095 1.432964 9.297904 2.423525 6.847498 2.818092 8.121776 3.747920 11.723082 2.497976 10.616389 3.756002 10.602362 0.000000 13.302010 5.189585 10.950627 4.914457 13.632952 5.658523 13.387359 14.338052 5.268182 6.344987 4.092382 5.771187 3.742129 9.271093 2.451462 9.297903 1.432965 6.847495 2.423525 8.121776 2.818092 11.723081 3.747923 10.616391 2.497974 10.602362 3.756003 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0.000000 19.017832 1.617806 16.121601 6.459510 19.286387 2.830779 19.116978 20.080086 0.000000 19.761070 1.618333 16.238468 5.267942 19.977067 2.819132 20.078244 20.683830 2.810493 0.000000 9.448659 9.448883 7.333784 7.334425 9.845400 9.835524 9.573899 10.553521 9.577973 10.555777 0.000000 8.301240 10.617815 5.208862 7.331613 8.686395 10.950695 8.793937 9.177199 11.043946 11.507353 2.361170 0.000000 10.617795 8.301362 7.331277 5.209225 10.954013 8.684961 11.041485 11.507873 8.795891 9.176332 2.361220 2.332741 0.000000 4.669733 14.357713 2.495760 10.869562 5.197086 14.644470 5.445587 5.450396 14.737444 15.243723 5.395113 3.743651 6.074395 0.000000 14.357943 4.669747 10.868976 2.495830 14.650576 5.199106 14.734595 15.243649 5.446254 5.448522 5.395404 6.074402 3.743712 9.809902 0.000000 4.128980 14.669555 3.791141 11.602670 4.736511 14.975128 4.521709 5.242386 14.898259 15.659101 5.338887 4.279027 6.549800 1.449060 10.272340 0.000000 14.669629 4.129020 11.601930 3.791174 14.984190 4.729934 14.894651 15.657635 4.524514 5.243530 5.339106 6.549785 4.279045 10.272197 1.449077 10.542968 0.000000 6.910519 11.930845 4.374723 8.750547 7.347800 12.251459 7.374339 7.844355 12.273767 12.866302 2.989811 1.420211 3.709367 2.470567 7.448874 2.859807 7.825993 0.000000 11.930918 6.910608 8.750090 4.375066 12.257317 7.344984 12.270827 12.866049 7.376452 7.844054 2.989982 3.709377 1.420220 7.448854 2.470643 7.826048 2.859811 5.033866 0.000000 6.095825 13.019599 2.968519 9.443493 6.537183 13.313433 6.821753 6.843969 13.461444 13.869656 4.376847 2.417958 4.719953 1.427079 8.434181 2.477045 8.966066 1.407160 6.118645 0.000000 13.019722 6.095903 9.442983 2.968837 13.317620 6.539601 13.458887 13.870144 6.822570 6.841866 4.377002 4.719896 2.417955 8.434156 1.427104 8.966136 2.477009 6.118606 1.407150 7.043803 0.000000 1.867526 17.002161 3.667654 13.664762 2.764789 17.288654 2.857078 2.872669 17.277249 17.942271 7.739368 6.457177 8.782435 2.802271 12.525823 2.409871 12.884251 5.082825 10.115020 4.228371 11.175430 0.000000 17.002245 1.867475 13.663939 3.667486 17.297242 2.765343 17.273776 17.940976 2.857744 2.871559 7.739608 8.782459 6.457304 12.525667 2.802339 12.884246 2.409917 10.114977 5.082930 11.175355 4.228482 15.194799 0.000000 2.797149 16.054721 4.257221 13.028699 3.556359 16.358559 3.105230 4.078633 16.239529 17.062149 6.664852 5.708332 7.974585 2.496035 11.690074 1.429966 11.926292 4.289447 9.237152 3.787284 10.391700 1.387064 14.282050 0.000000 16.054671 2.797233 13.027808 4.257117 16.368549 3.546765 16.235621 17.060110 3.109016 4.080862 6.665000 7.974542 5.708358 11.689815 2.496037 11.926174 1.429942 9.237028 4.289446 10.391544 3.787278 14.281928 1.387103 13.297444 0.000000 4.112785 15.522726 1.401535 11.748399 4.642694 15.784748 5.241983 4.535829 15.982810 16.339506 6.782596 4.939131 7.225827 1.446431 10.911882 2.487016 11.484170 3.807173 8.632561 2.521674 9.505440 2.404941 13.672218 2.857212 12.910386 0.000000 15.523130 4.112672 11.747892 1.401494 15.789747 4.652284 15.980334 16.340169 5.240618 4.531161 6.782932 7.225856 4.939223 10.911988 1.446416 11.484434 2.487000 8.632639 3.807274 9.505534 2.521766 13.672527 2.404930 12.910788 2.857160 11.924752 0.000000 5.291493 13.667569 4.968587 11.002100 5.837503 13.994331 5.355166 6.525813 13.790511 14.733137 4.226557 3.758475 5.816447 2.474662 9.434179 1.432412 9.546293 2.442135 6.963591 2.819811 8.213248 3.736222 11.930811 2.496343 10.889584 3.788390 10.727951 0.000000 13.667595 5.291533 11.001395 4.968741 14.005165 5.825778 13.786490 14.730906 5.359403 6.528606 4.226764 5.816463 3.758475 9.434024 2.474715 9.546265 1.432423 6.963550 2.442110 8.213192 2.819754 11.930782 3.736252 10.889665 2.496298 10.727687 3.788422 8.449247 0.000000 2.814134 16.807001 2.377347 13.126729 3.461491 17.072767 4.115771 3.164316 17.209886 17.656853 7.843986 6.191167 8.509356 2.476608 12.225103 2.860624 12.736150 4.947017 9.900296 3.792047 10.829831 1.414857 14.965933 2.483790 14.156983 1.395992 13.272465 4.292623 11.910560 0.000000 16.807268 2.813984 13.126034 2.377165 17.079077 3.472996 17.207030 17.656765 4.113956 3.158717 7.844271 8.509368 6.191281 12.225073 2.476645 12.736284 2.860635 9.900301 4.947125 10.829826 3.792164 14.966099 1.414817 14.157258 2.483763 13.272298 1.396013 11.910712 4.292650 14.609800 0.000000 6.562533 12.300177 5.218058 9.639272 7.041760 12.636478 6.727097 7.702172 12.464480 13.352254 2.887873 2.506469 4.440013 2.863523 8.043037 2.471931 8.174566 1.437102 5.572439 2.461015 6.827617 4.881634 10.551302 3.777351 9.530946 4.309223 9.339918 1.391395 7.112759 5.150434 10.519520 0.000000 12.300236 6.562590 9.638741 5.218369 12.646128 7.032615 12.460731 13.350532 6.730678 7.704071 2.888104 4.440087 2.506500 8.042974 2.863627 8.174596 2.471951 5.572462 1.437115 6.827650 2.461007 10.551326 4.881701 9.531063 3.777321 9.339779 4.309328 7.112795 1.391376 10.519466 5.150519 5.758664 0.000000 9.401788 9.401898 6.614241 6.614691 9.776634 9.771312 9.732444 10.376302 9.735359 10.376736 1.261836 1.409379 1.409390 5.002908 5.003023 5.287801 5.287865 2.541401 2.541461 3.767113 3.767137 7.600368 7.600485 6.696353 6.696384 6.279869 6.280017 4.448340 4.448405 7.477215 7.477342 3.060798 3.060904 0.000000 6.733982 12.895974 2.664660 8.974337 7.112574 13.178783 7.624541 7.296831 13.460542 13.644859 4.870657 2.603936 4.668647 2.197341 8.244680 3.479924 8.942635 2.159132 6.088121 1.099803 6.822783 4.891924 11.033059 4.685977 10.370089 2.776349 9.190585 3.918764 8.350984 4.163571 10.553581 3.449188 6.997473 4.011223 0.000000 12.895779 6.734269 8.973575 2.665145 13.179754 7.119605 13.458332 13.646076 7.624707 7.293202 4.870548 4.668292 2.603727 8.244372 2.197440 8.942408 3.479976 6.087785 2.159007 6.822483 1.099815 11.032818 4.892223 10.369930 4.686120 9.190213 2.776589 8.350748 3.918722 10.553289 4.163877 6.997149 3.449115 4.010985 6.436730 0.000000 2.913508 16.416552 5.350433 13.672524 3.665656 16.730858 2.637472 4.378613 16.500112 17.485532 6.968437 6.353220 8.528905 3.495510 12.182586 2.204998 12.298910 4.945504 9.713040 4.678327 10.939410 2.166852 14.686847 1.094370 13.633030 3.951126 13.458909 2.757732 11.177513 3.468470 14.659017 4.145207 9.856269 7.185952 5.648492 11.012162 0.000000 16.416224 2.913821 13.671438 5.350315 16.742379 3.648752 16.495575 17.482489 2.644444 4.383417 6.968358 8.528709 6.353087 12.182097 3.495435 12.298538 2.204856 9.712724 4.945334 10.939063 4.678199 14.686462 2.166964 13.632763 1.094364 13.458281 3.951061 11.177174 2.757477 14.658495 3.468493 9.855926 4.144958 7.185800 11.012148 5.648532 13.886948 0.000000 5.357906 14.066475 5.927374 11.736605 5.912119 14.402598 5.100189 6.723341 14.071410 15.198647 4.654894 4.652106 6.528992 3.463540 10.013422 2.179239 9.981574 3.436028 7.556477 3.915326 8.871646 4.087735 12.387983 2.712635 11.270964 4.662236 11.358848 1.095530 8.788750 4.926698 12.479848 2.151672 7.513598 5.125123 5.014164 9.113632 2.516827 11.459153 0.000000 14.066467 5.357901 11.735856 5.927481 14.415689 5.895028 14.066904 15.195474 5.105922 6.727876 4.655100 6.529043 4.652121 10.013235 3.463577 9.981518 2.179233 7.556447 3.436009 8.871584 3.915270 12.387921 4.087702 11.271019 2.712545 11.358541 4.662238 8.788732 1.095531 12.479650 4.926675 7.513569 2.151647 5.125205 9.113857 5.014126 11.459484 2.516490 9.000033 0.000000 2.941344 17.688324 2.593298 13.836054 3.511111 17.937388 4.443491 2.742539 18.144395 18.493027 8.864266 7.102002 9.391795 3.469842 13.071529 3.953112 13.649450 5.925246 10.798551 4.684122 11.661139 2.196744 15.836587 3.466787 15.075272 2.166466 14.062622 5.385127 12.875490 1.092962 15.418401 6.219999 11.485578 8.429336 4.876853 11.313455 4.359639 15.612945 6.000980 13.479170 0.000000 17.688844 2.940929 13.835563 2.593227 17.943103 3.529549 18.141903 18.493585 4.439825 2.733007 8.864674 9.391935 7.102229 13.071701 3.469954 13.649789 3.953150 10.798712 5.925456 11.661309 4.684355 15.836990 2.196598 15.075768 3.466719 14.062668 2.166611 12.875828 5.385192 15.418636 1.092976 11.485792 6.220158 8.429585 11.313921 4.877303 15.613680 4.359615 13.479555 6.000969 16.190473 0.000000 7.460959 11.588117 6.283154 9.337412 7.919097 11.944067 7.466595 8.665299 11.651133 12.708375 2.157539 2.744062 4.157533 3.953637 7.527517 3.465144 7.490548 2.186108 5.082647 3.440734 6.426392 5.860070 9.894459 4.664571 8.796568 5.399424 8.889734 2.170120 6.328701 6.217776 9.988624 1.090317 5.027621 2.754171 4.335215 6.761216 4.852641 9.034908 2.497672 6.624525 7.294111 10.996633 0.000000 11.588181 7.460982 9.336969 6.283504 11.955447 7.907211 11.647037 12.705987 7.470836 8.668083 2.157821 4.157702 2.744125 7.527498 3.953740 7.490605 3.465152 5.082746 2.186137 6.426497 3.440738 9.894504 5.860103 8.796702 4.664508 8.889649 5.399535 6.328762 2.170096 9.988606 6.217847 5.027675 1.090313 2.754339 6.761592 4.335121 9.035268 4.852333 6.624563 2.497632 10.996473 7.294258 4.183035 0.000000 8.605070 10.653886 4.902637 6.929347 8.961440 10.967880 9.255850 9.342330 11.219187 11.431770 3.243629 1.022466 2.438593 3.941225 6.011728 4.770832 6.700885 2.065921 3.852679 2.515847 4.596432 6.738494 8.792790 6.175165 8.127138 4.914657 7.014804 4.507783 6.169462 6.258232 8.357825 3.382735 4.851590 2.090187 2.246325 4.308769 6.936863 8.790142 5.482160 6.996291 7.065701 9.161801 3.746836 4.777439 0.000000 10.653863 8.605222 6.929149 4.902937 10.967706 8.964106 11.217453 11.433610 9.256922 9.340011 3.243641 2.438554 1.022464 6.011783 3.941245 6.700921 4.770841 3.852671 2.065919 4.596523 2.515835 8.792775 6.738645 8.127175 6.175214 7.014864 4.914708 6.169446 4.507778 8.357868 6.258343 4.851506 3.382758 2.090165 4.309162 2.246113 8.790293 6.936782 6.996230 5.482174 9.161729 7.065930 4.777251 3.746892 2.101277 0.000000 6.014707 14.688198 0.988560 10.508654 6.491681 14.886355 7.188232 6.161382 15.331190 15.381408 6.789363 4.562520 6.570299 2.587829 10.031037 4.008272 10.812175 3.932344 7.979159 2.570703 8.606456 4.383250 12.824372 4.745909 12.230999 1.994792 10.872929 4.982554 10.276594 3.211324 12.252779 4.974869 8.935334 5.966009 1.989559 8.098378 5.829533 12.907590 6.015849 11.053250 3.539632 12.944393 5.986314 8.708362 4.138031 6.105828 0.000000 14.689255 6.014876 10.508514 0.988540 14.888505 6.504286 15.329617 15.384559 7.185682 6.156779 6.789864 6.570003 4.562042 10.031511 2.587701 10.812918 4.008447 7.979288 3.932129 8.606660 2.570216 12.825278 4.383552 12.231967 4.746147 10.873369 1.994882 10.277313 4.982809 12.253513 3.211652 8.935745 4.975035 5.965974 8.098671 1.988360 12.908772 5.829731 11.054102 6.016206 12.944950 3.540227 8.708707 5.986572 6.105069 4.137016 9.616241 0.000000 2.360937 20.075097 6.468451 16.761256 1.001670 20.538289 3.093274 2.981800 20.253702 20.963295 10.816230 9.687369 11.953041 6.183743 15.646131 5.703970 15.969482 8.345605 13.251901 7.532396 14.315886 3.661624 18.286293 4.467002 17.349555 5.571388 16.786328 6.776399 14.978222 4.328689 18.074252 8.008791 13.624060 10.770214 8.091290 14.177793 4.456282 17.710831 6.778706 15.370791 4.217848 18.938319 8.864122 12.918612 9.960721 11.967933 7.383902 15.878330 0.000000 20.063868 2.361060 16.758766 6.485634 20.537246 1.001672 20.237797 20.949978 3.088180 2.986875 10.804656 11.949235 9.685697 15.639248 6.186160 15.958918 5.696945 13.245157 8.342415 14.311252 7.535257 18.276371 3.662430 17.337818 4.457084 16.780917 5.582235 14.965435 6.763247 18.067234 4.341222 13.612710 7.998318 10.764019 14.176984 8.099464 17.697079 4.437948 15.355187 6.759234 18.932142 4.238637 12.905131 8.850270 11.968247 9.963804 15.876579 7.398981 21.527917 0.000000 0.4847615 0.0214052 0.0207387 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 29890 NPrTT= 153388 LenC2= 18021 LenP2D= 54375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 388 RedAO= T EigKep= 3.18D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2388.73677116153 -2388.63401581689 0.102755344639 -2389.52578643364 -0.891770616751 -2389.65815966573 -0.132373232090 -2389.90280351743 -0.244643851697 -2389.91624152738 -0.013438009952 -2389.92182812212 -0.005586594745 -2389.92231385316 -0.000485731033 -2389.92237931462 -0.000065461459 -2389.92238426606 -0.000004951446 -2389.92227728680 0.000106979264 -2389.92229875697 -0.000021470172 -2389.92229486787 0.000003889097 -2389.92229930085 -0.000004432977 -2389.92229943780 -0.000000136949 -2389.92229944021 -0.000000002415 -2389.92229944037 -0.000000000156 -2389.92229944040 -0.000000000030 -2389.92229944041 -0.000000000009 -2389.92229944 19 2.384439460493e+03 -1.255344685106e+04 4.310564676264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 474938 IEndB= 474938 NGot= 939524096 MDV= 939216731 LenX= 939216731 LenY= 939065746 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. -3.56814188e-04 2.49869646e+00 -3.71873173e-02 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 16 16 8 8 8 8 8 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 -0.073651020 0.023223849 0.080465237 0.073609162 0.020825171 -0.081129348 -0.008959557 0.020260833 -0.000266991 0.008962816 0.020256611 -0.000350180 -0.023559165 -0.011328384 0.058169461 0.023596253 -0.012913960 -0.057818901 0.008553446 -0.180225808 -0.078001254 0.122670747 0.141871019 -0.063584049 -0.008551832 -0.177882463 0.083187253 -0.122621845 0.143691086 0.059516756 -0.000006718 -0.064965305 0.000961655 -0.002532282 -0.007675538 0.000132882 0.002529539 -0.007678049 0.000089415 0.003247807 0.013946708 0.000457659 -0.003245317 0.013924517 -0.000877646 0.008118185 -0.016331072 -0.000404565 -0.008118619 -0.016308575 0.000889012 -0.021221981 0.005034786 -0.000017589 0.021224605 0.005025630 -0.000135194 0.014214141 -0.001288131 -0.000112690 -0.014219060 -0.001280543 0.000155504 -0.046097994 0.028206269 -0.000842769 0.046114610 0.028196556 -0.000006607 -0.012620506 -0.018703811 0.000481421 0.012612978 -0.018715541 0.000065053 -0.003093470 -0.005704521 -0.000796644 0.003088779 -0.005676951 0.000960810 0.018831752 -0.002828079 -0.000075330 -0.018833121 -0.002820955 0.000158330 0.011169353 -0.002043946 0.001872384 -0.011163666 -0.002095092 -0.001796497 -0.018921601 -0.006927700 0.000221141 0.018922198 -0.006932511 -0.000022164 0.000008004 0.072518700 -0.001070735 -0.007727814 0.005658010 0.000009916 0.007730818 0.005654539 -0.000175410 0.001660470 0.001225009 -0.000177025 -0.001671977 0.001236287 0.000132231 -0.000094186 -0.001248589 0.000001790 0.000093778 -0.001248259 0.000033988 -0.001358317 -0.000714403 -0.000107628 0.001355512 -0.000710955 0.000123478 0.004598050 0.005648980 -0.000087401 -0.004596994 0.005649654 -0.000090818 -0.001238289 -0.000727615 0.000021821 0.001237930 -0.000727473 0.000015421 0.004727745 0.001890219 -0.000122118 -0.004725570 0.001895842 0.000089592 0.021862156 0.005005686 0.002821621 -0.021909931 0.004858266 -0.002964276 0.180225808 0.037584366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2390.08338531730 -2390.08366438904 -0.000279071744 -2390.08366273271 0.000001656333 -2390.08366262656 0.000000106145 -2390.08366439304 -0.000001766483 -2390.08371029492 -0.000045901877 -2390.08373055439 -0.000020259464 -2390.08372592548 0.000004628906 -2390.08373071019 -0.000004784712 -2390.08373090258 -0.000000192392 -2390.08373090750 -0.000000004919 -2390.08373090828 -0.000000000784 -2390.08373090848 -0.000000000196 -2390.08373090844 0.000000000040 -2390.08373091 14 2.380793322616e+03 -1.237480473850e+04 4.224211869541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 474938 IEndB= 474938 NGot= 939524096 MDV= 939216731 LenX= 939216731 LenY= 939065746 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.325134 -88.325124 -18.826753 -18.826731 -18.806326 -18.806304 -18.788821 -18.788783 -18.788776 -18.788732 -18.780102 -14.089793 -14.089785 -10.082255 -10.007356 -10.007336 -10.002196 -10.002186 -9.979436 -9.979429 -9.964235 -9.964219 -9.957700 -9.957695 -9.954068 -9.954043 -9.947646 -9.947640 -9.944708 -9.944674 -9.943882 -9.943878 -9.938218 -9.938207 -7.915639 -7.915629 -5.935220 -5.935210 -5.934313 -5.934302 -5.932775 -5.932766 -1.013003 -1.007948 -1.007932 -1.006592 -1.006565 -0.921875 -0.921833 -0.921561 -0.904684 -0.904671 -0.902525 -0.838347 -0.835303 -0.798961 -0.789275 -0.743087 -0.741976 -0.737862 -0.719650 -0.705370 -0.704967 -0.674378 -0.655223 -0.625650 -0.620235 -0.616272 -0.597922 -0.589702 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0.186251 0.192522 0.204121 0.204425 0.207498 0.212819 0.220184 0.223351 0.229541 0.229657 0.235983 0.240447 0.245002 0.254123 0.259806 0.264203 0.265417 0.267937 0.273998 0.275365 0.285772 0.285978 0.298898 0.300976 0.311386 0.316509 0.320126 0.321099 0.326838 0.328803 0.331068 0.335831 0.336602 0.344522 0.347126 0.350775 0.351143 0.352996 0.356143 0.363590 0.365596 0.367397 0.368114 0.369188 0.374828 0.375841 0.380168 0.385443 0.391661 0.392023 0.394651 0.400452 0.409408 0.410278 0.415944 0.424073 0.430441 0.431418 0.448112 0.460162 0.465319 0.474044 0.480075 0.481914 0.485255 0.492700 0.493527 0.500852 0.507313 0.509429 0.524934 0.526432 0.534811 0.537681 0.547151 0.551759 0.552479 0.575660 0.583476 0.584920 0.591233 0.591830 0.598330 0.600469 0.602849 0.607141 0.611305 0.611556 0.615775 0.628421 0.629136 0.638303 0.641232 0.667652 0.674606 0.683099 0.684774 0.691938 0.698325 0.708022 0.719051 0.725621 0.726655 0.739148 0.740787 0.752948 0.759916 0.761220 0.770327 0.775933 0.777400 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0.49967 0.20713 0.48399 0.15638 0.48401 0.15637 0.47386 0.14322 0.47386 0.14321 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 S S O O O O O 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 0.986022 0.986167 -0.412625 -0.412539 -0.566351 -0.566461 -0.501706 -0.500388 -0.501637 -0.500366 -0.270904 -0.511657 -0.511668 0.303693 0.303951 0.446693 0.446395 0.504517 0.504513 -0.621548 -0.621205 -0.059561 -0.059833 -0.452370 -0.450748 0.153198 0.153421 -0.436355 -0.436438 -0.385132 -0.386731 -0.350593 -0.350641 0.281043 0.187202 0.186895 0.296900 0.296564 0.254967 0.254946 0.306896 0.307241 0.317355 0.317349 0.293224 0.293205 0.359634 0.359619 0.382917 0.382930 0.00000 3.81687403e-03 1.82462337e+00 -2.19309435e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0097 4.6377 -0.0557 4.6381 -358.0176 -205.8394 -219.8928 0.8395 30.1152 -0.1475 -96.7677 55.4105 41.3572 0.8395 30.1152 -0.1475 3.8955 61.2611 10.5854 -1.9056 30.1082 5.8452 -0.4862 14.2275 2.8918 -47.7812 -70007.1233 -2346.0219 -538.6792 134.0074 5179.1911 7.3075 10.3716 -187.8380 12.3807 -11002.7802 -9613.1659 -501.3459 30.4834 -53.1589 3.3328 0 -2390.0837309 5.277E-9 3.42E-5 -71.9444223,41.1963705,30.7480518,0.6241345,22.3898812,-0.1096665 C01 [X(C21H16N2O9S2)] 0.0038169 1.8246234 -0.0219309 @ 0.000173140 -0.000085432 -0.000096933 -0.000185956 -0.000066362 0.000095880 0.000009894 0.000003120 -0.000001924 -0.000009817 0.000003632 0.000004981 0.000001350 -0.000013063 0.000023684 -0.000004122 0.000002386 -0.000014972 -0.000027587 0.000108660 0.000039561 -0.000055474 -0.000035880 0.000032537 0.000028585 0.000101547 -0.000045715 0.000066884 -0.000053344 -0.000035970 -0.000012217 -0.000067279 0.000015032 0.000015132 -0.000002871 -0.000003896 -0.000015368 -0.000008976 0.000014914 -0.000005322 -0.000017871 -0.000008041 0.000005912 -0.000015432 0.000007335 0.000011399 0.000001127 0.000001904 -0.000010591 0.000001215 -0.000003833 -0.000006996 -0.000009686 0.000019272 0.000009691 -0.000011094 -0.000008256 -0.000011873 -0.000001068 0.000009987 0.000008220 -0.000002353 -0.000007633 -0.000076008 0.000021944 -0.000009109 0.000077475 0.000018291 0.000008614 -0.000008567 0.000011040 -0.000008713 0.000009240 0.000011137 0.000017696 0.000008240 0.000022538 -0.000009149 -0.000008439 0.000021032 0.000011070 0.000015844 -0.000009631 -0.000000005 -0.000014922 -0.000011118 -0.000000483 -0.000032563 -0.000009308 0.000006543 0.000032992 -0.000009746 -0.000013147 -0.000014188 0.000023616 -0.000006837 0.000021867 0.000030162 0.000001728 -0.000003641 0.000072504 -0.000035856 0.000000506 0.000000396 0.000007071 -0.000000422 0.000001317 -0.000003328 -0.000006614 -0.000002753 0.000004210 0.000005370 -0.000003458 -0.000007455 -0.000002258 -0.000000176 -0.000001607 0.000002550 -0.000000334 -0.000001327 0.000006811 0.000002762 -0.000000193 -0.000005649 0.000002733 0.000002530 0.000004242 -0.000004449 -0.000003279 0.000000641 -0.000006896 0.000002225 -0.000001351 -0.000003004 -0.000033959 0.000001996 -0.000001696 0.000035866 0.000010293 -0.000003927 0.000004592 -0.000009421 -0.000004286 -0.000004029 0.000004793 0.000003599 0.000002489 -0.000003698 -0.000003264 -0.000004073 488.36269999999973 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235612 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H16N2O9S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 488.36269999999973 0 1 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19269.inp" -scrdir="/scratch/" chk=000235612-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 000235612 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 32 32 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000034 0.088985 0.024467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3379.7158427631 388 904 388 130 130 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.36269999999973 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.795316 0.000000 5.185202 15.528870 0.000000 15.529802 5.184839 11.410765 0.000000 1.859357 19.090521 5.606114 15.767789 0.000000 19.080915 1.859470 15.765046 5.620822 19.546600 0.000000 1.617768 19.014088 6.462279 16.120141 2.832241 19.272744 0.000000 1.618355 19.759221 5.275019 16.240815 2.817685 19.965274 2.810290 0.000000 19.017831 1.617805 16.121601 6.459509 19.286386 2.830778 19.116978 20.080086 0.000000 19.761070 1.618334 16.238468 5.267941 19.977067 2.819133 20.078244 20.683831 2.810493 0.000000 9.448659 9.448883 7.333783 7.334425 9.845399 9.835524 9.573898 10.553521 9.577973 10.555777 0.000000 8.301239 10.617816 5.208861 7.331613 8.686395 10.950695 8.793937 9.177199 11.043946 11.507354 2.361169 0.000000 10.617795 8.301362 7.331278 5.209225 10.954013 8.684960 11.041485 11.507874 8.795890 9.176332 2.361219 2.332742 0.000000 4.669733 14.357713 2.495759 10.869562 5.197087 14.644469 5.445587 5.450396 14.737443 15.243723 5.395112 3.743650 6.074395 0.000000 14.357943 4.669747 10.868976 2.495830 14.650576 5.199105 14.734595 15.243650 5.446253 5.448522 5.395404 6.074403 3.743712 9.809902 0.000000 4.128979 14.669556 3.791141 11.602671 4.736511 14.975128 4.521709 5.242386 14.898260 15.659102 5.338888 4.279027 6.549801 1.449061 10.272341 0.000000 14.669629 4.129020 11.601930 3.791174 14.984190 4.729933 14.894651 15.657636 4.524513 5.243530 5.339106 6.549786 4.279045 10.272197 1.449077 10.542969 0.000000 6.910519 11.930845 4.374722 8.750547 7.347799 12.251459 7.374338 7.844355 12.273767 12.866302 2.989810 1.420211 3.709367 2.470567 7.448875 2.859807 7.825994 0.000000 11.930917 6.910609 8.750089 4.375066 12.257317 7.344985 12.270826 12.866049 7.376452 7.844054 2.989982 3.709377 1.420219 7.448853 2.470643 7.826048 2.859812 5.033866 0.000000 6.095824 13.019599 2.968518 9.443493 6.537183 13.313433 6.821753 6.843969 13.461444 13.869657 4.376847 2.417958 4.719953 1.427078 8.434181 2.477046 8.966067 1.407161 6.118644 0.000000 13.019722 6.095903 9.442983 2.968837 13.317620 6.539601 13.458887 13.870144 6.822569 6.841866 4.377002 4.719896 2.417954 8.434156 1.427104 8.966137 2.477010 6.118606 1.407150 7.043803 0.000000 1.867525 17.002161 3.667654 13.664762 2.764789 17.288653 2.857077 2.872669 17.277248 17.942271 7.739368 6.457177 8.782435 2.802272 12.525823 2.409870 12.884251 5.082824 10.115020 4.228370 11.175430 0.000000 17.002245 1.867476 13.663939 3.667486 17.297241 2.765343 17.273775 17.940975 2.857744 2.871560 7.739608 8.782459 6.457303 12.525666 2.802338 12.884246 2.409917 10.114977 5.082930 11.175355 4.228482 15.194799 0.000000 2.797148 16.054722 4.257221 13.028700 3.556359 16.358559 3.105229 4.078633 16.239529 17.062150 6.664852 5.708332 7.974586 2.496036 11.690075 1.429965 11.926293 4.289447 9.237152 3.787284 10.391701 1.387064 14.282050 0.000000 16.054671 2.797233 13.027808 4.257117 16.368549 3.546765 16.235620 17.060110 3.109016 4.080862 6.665001 7.974543 5.708358 11.689815 2.496036 11.926175 1.429941 9.237028 4.289447 10.391545 3.787278 14.281928 1.387103 13.297444 0.000000 4.112785 15.522725 1.401535 11.748399 4.642695 15.784748 5.241983 4.535829 15.982809 16.339506 6.782596 4.939130 7.225826 1.446431 10.911882 2.487016 11.484170 3.807172 8.632560 2.521674 9.505440 2.404941 13.672218 2.857213 12.910386 0.000000 15.523129 4.112672 11.747891 1.401493 15.789747 4.652284 15.980333 16.340169 5.240618 4.531161 6.782932 7.225856 4.939223 10.911988 1.446416 11.484434 2.487000 8.632639 3.807274 9.505534 2.521766 13.672527 2.404930 12.910788 2.857160 11.924751 0.000000 5.291492 13.667570 4.968587 11.002101 5.837502 13.994331 5.355165 6.525813 13.790511 14.733138 4.226557 3.758476 5.816447 2.474662 9.434180 1.432412 9.546294 2.442135 6.963591 2.819812 8.213249 3.736221 11.930811 2.496343 10.889584 3.788389 10.727951 0.000000 13.667595 5.291533 11.001395 4.968741 14.005165 5.825777 13.786490 14.730907 5.359402 6.528606 4.226765 5.816464 3.758475 9.434023 2.474715 9.546266 1.432423 6.963550 2.442110 8.213193 2.819755 11.930782 3.736252 10.889665 2.496298 10.727687 3.788422 8.449247 0.000000 2.814133 16.807001 2.377347 13.126729 3.461491 17.072767 4.115771 3.164317 17.209885 17.656853 7.843985 6.191167 8.509356 2.476608 12.225104 2.860624 12.736150 4.947017 9.900295 3.792047 10.829831 1.414857 14.965933 2.483790 14.156983 1.395993 13.272464 4.292623 11.910560 0.000000 16.807268 2.813984 13.126034 2.377164 17.079077 3.472996 17.207029 17.656765 4.113955 3.158717 7.844271 8.509368 6.191280 12.225072 2.476644 12.736284 2.860634 9.900301 4.947125 10.829826 3.792164 14.966099 1.414816 14.157259 2.483762 13.272297 1.396013 11.910713 4.292649 14.609800 0.000000 6.562533 12.300178 5.218057 9.639272 7.041760 12.636478 6.727096 7.702172 12.464480 13.352254 2.887873 2.506469 4.440013 2.863522 8.043038 2.471931 8.174566 1.437102 5.572439 2.461014 6.827617 4.881634 10.551301 3.777351 9.530946 4.309222 9.339918 1.391396 7.112759 5.150434 10.519520 0.000000 12.300236 6.562590 9.638741 5.218369 12.646128 7.032614 12.460731 13.350533 6.730678 7.704071 2.888105 4.440087 2.506500 8.042974 2.863627 8.174597 2.471951 5.572463 1.437116 6.827651 2.461007 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9.391934 7.102229 13.071700 3.469953 13.649789 3.953149 10.798712 5.925455 11.661309 4.684354 15.836989 2.196598 15.075768 3.466719 14.062667 2.166611 12.875828 5.385191 15.418635 1.092977 11.485791 6.220158 8.429585 11.313921 4.877303 15.613680 4.359615 13.479555 6.000969 16.190473 0.000000 7.460959 11.588117 6.283153 9.337412 7.919096 11.944067 7.466594 8.665299 11.651133 12.708376 2.157539 2.744062 4.157533 3.953636 7.527518 3.465144 7.490548 2.186108 5.082647 3.440734 6.426392 5.860069 9.894459 4.664571 8.796569 5.399423 8.889734 2.170120 6.328702 6.217776 9.988624 1.090317 5.027621 2.754170 4.335214 6.761216 4.852641 9.034908 2.497672 6.624526 7.294110 10.996632 0.000000 11.588182 7.460982 9.336969 6.283504 11.955447 7.907210 11.647037 12.705987 7.470836 8.668083 2.157822 4.157703 2.744125 7.527499 3.953740 7.490606 3.465153 5.082747 2.186137 6.426497 3.440738 9.894505 5.860102 8.796702 4.664508 8.889649 5.399535 6.328763 2.170096 9.988606 6.217847 5.027675 1.090313 2.754340 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14.315886 3.661624 18.286293 4.467001 17.349555 5.571388 16.786328 6.776398 14.978222 4.328688 18.074252 8.008791 13.624061 10.770214 8.091290 14.177793 4.456282 17.710831 6.778706 15.370790 4.217848 18.938318 8.864121 12.918612 9.960721 11.967932 7.383901 15.878330 0.000000 20.063868 2.361060 16.758766 6.485633 20.537246 1.001672 20.237797 20.949978 3.088181 2.986876 10.804656 11.949235 9.685697 15.639248 6.186160 15.958918 5.696945 13.245158 8.342416 14.311252 7.535257 18.276371 3.662431 17.337819 4.457084 16.780917 5.582235 14.965435 6.763247 18.067234 4.341222 13.612711 7.998317 10.764020 14.176984 8.099464 17.697080 4.437948 15.355188 6.759234 18.932142 4.238637 12.905131 8.850270 11.968247 9.963804 15.876580 7.398981 21.527917 0.000000 C21H16N2O9S2 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 0 488.36269999999973 AuxInfo=1/0/N:28,29,32,33,24,25,20,21,30,31,16,17,18,19,22,23,14,15,26,27,34,12,13,3,4,11,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,28.1,29.1,31.1,32.1/rA:50SSOOOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;;;s14;s15;s12;s13;s14s18;s15s19;s1;s2;s16s22;s17s23;s3s14;s4s15;s16;s17;s22s26;s23s27;s18s28;s19s29;s11s12s13;s20;s21;s24;s25;s28;s29;s30;s31;s32;s33;s12;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4847615 0.0214052 0.0207387 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= 29890 NPrTT= 153388 LenC2= 18021 LenP2D= 54375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 388 RedAO= T EigKep= 3.18D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2388.78465872454 -2388.06410716786 0.720551556679 -2388.83021066737 -0.766103499507 -2387.27972091636 1.550489751005 -2389.87474429628 -2.595023379922 -2389.66723049882 0.207513797470 -2389.70681099974 -0.039580500929 -2390.07428965121 -0.367478651464 -2390.08012173015 -0.005832078946 -2390.08344700813 -0.003325277975 -2390.08372213637 -0.000275128243 -2390.08374251476 -0.000020378384 -2390.08371226703 0.000030247723 -2390.08370784392 0.000004423116 -2390.08368397696 0.000023866955 -2390.08373222010 -0.000048243138 -2390.08373411305 -0.000001892954 -2390.08373425111 -0.000000138061 -2390.08373425812 -0.000000007008 -2390.08373425836 -0.000000000235 -2390.08373425846 -0.000000000106 -2390.08373425847 -0.000000000006 -2390.08373426 22 2.380793272942e+03 -1.237480466943e+04 4.224211819464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 475570 IEndB= 475570 NGot= 939524096 MDV= 939216099 LenX= 939216099 LenY= 939065114 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523204 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= 490000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.35D-14 1.00D-09 XBig12= 1.95D+03 1.84D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.35D-14 1.00D-09 XBig12= 5.90D+02 3.86D+00. 150 vectors produced by pass 2 Test12= 3.35D-14 1.00D-09 XBig12= 1.90D+00 2.10D-01. 150 vectors produced by pass 3 Test12= 3.35D-14 1.00D-09 XBig12= 3.13D-03 5.38D-03. 138 vectors produced by pass 4 Test12= 3.35D-14 1.00D-09 XBig12= 8.89D-07 6.53D-05. 38 vectors produced by pass 5 Test12= 3.35D-14 1.00D-09 XBig12= 8.95D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 3.35D-14 1.00D-09 XBig12= 1.87D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 779 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 417.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 770.281 -0.064 320.188 1.783 0.029 160.782 1189.569 0.153 889.502 -32.414 0.512 343.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8726.500S 2017-12-17T07:52:41.000+01:00 -88.32513 -88.32512 -18.82675 -18.82673 -18.80633 -18.80631 -18.78882 -18.78878 -18.78878 -18.78873 -18.78010 -14.08979 -14.08979 -10.08226 -10.00735 -10.00734 -10.00220 -10.00219 -9.97944 -9.97943 -9.96423 -9.96422 -9.95770 -9.95770 -9.95407 -9.95404 -9.94765 -9.94764 -9.94471 -9.94467 -9.94388 -9.94388 -9.93822 -9.93821 -7.91564 -7.91563 -5.93522 -5.93521 -5.93431 -5.93430 -5.93278 -5.93277 -1.01300 -1.00795 -1.00793 -1.00659 -1.00657 -0.92188 -0.92183 -0.92156 -0.90468 -0.90467 -0.90253 -0.83835 -0.83530 -0.79896 -0.78928 -0.74309 -0.74198 -0.73786 -0.71965 -0.70537 -0.70497 -0.67438 -0.65522 -0.62565 -0.62024 -0.61627 -0.59792 -0.58970 -0.58471 -0.58176 -0.55778 -0.54359 -0.53449 -0.52624 -0.51432 -0.49176 -0.48539 -0.48296 -0.48180 -0.47348 -0.47306 -0.46396 -0.45532 -0.44992 -0.44822 -0.44689 -0.43179 -0.43018 -0.42175 -0.41678 -0.41376 -0.40934 -0.40932 -0.40479 -0.39815 -0.38687 -0.38648 -0.37846 -0.37810 -0.37711 -0.36651 -0.36315 -0.36101 -0.35623 -0.35241 -0.34174 -0.33623 -0.32889 -0.32878 -0.30671 -0.29974 -0.28989 -0.28986 -0.27912 -0.27900 -0.27523 -0.27449 -0.26875 -0.26810 -0.26259 -0.26251 -0.25848 -0.25121 -0.25044 -0.25025 -0.24085 -0.21932 -0.21380 -0.12702 -0.12550 -0.11082 -0.10484 -0.09082 -0.08720 -0.06586 -0.05158 -0.03796 -0.03781 -0.02923 -0.02388 -0.01168 -0.01108 -0.00441 -0.00434 0.00941 0.00979 0.02443 0.02932 0.03342 0.04585 0.04592 0.06133 0.08543 0.08661 0.09478 0.09571 0.09800 0.09893 0.10368 0.10397 0.12876 0.13059 0.14478 0.14785 0.14847 0.15636 0.16026 0.17518 0.17660 0.18445 0.18625 0.19252 0.20412 0.20442 0.20750 0.21282 0.22018 0.22335 0.22953 0.22965 0.23598 0.24044 0.24500 0.25412 0.25980 0.26420 0.26542 0.26793 0.27400 0.27537 0.28576 0.28598 0.29890 0.30098 0.31139 0.31651 0.32012 0.32109 0.32684 0.32880 0.33107 0.33583 0.33660 0.34451 0.34712 0.35078 0.35114 0.35300 0.35615 0.36359 0.36559 0.36739 0.36811 0.36918 0.37482 0.37584 0.38017 0.38544 0.39166 0.39202 0.39465 0.40045 0.40941 0.41028 0.41595 0.42407 0.43044 0.43142 0.44811 0.46016 0.46532 0.47404 0.48008 0.48191 0.48525 0.49270 0.49353 0.50085 0.50731 0.50943 0.52494 0.52643 0.53481 0.53768 0.54715 0.55176 0.55248 0.57566 0.58348 0.58492 0.59123 0.59183 0.59833 0.60047 0.60285 0.60714 0.61130 0.61156 0.61578 0.62842 0.62914 0.63830 0.64123 0.66765 0.67461 0.68310 0.68477 0.69194 0.69833 0.70803 0.71906 0.72562 0.72666 0.73915 0.74079 0.75295 0.75991 0.76122 0.77033 0.77593 0.77740 0.78469 0.78653 0.79053 0.80567 0.80901 0.81363 0.82395 0.83011 0.83566 0.84001 0.84367 0.86780 0.86997 0.88412 0.88954 0.91443 0.92305 0.92405 0.93872 0.95389 0.96521 0.96965 0.97495 0.98826 0.99069 1.00389 1.00612 1.01346 1.01939 1.02877 1.03199 1.05802 1.06263 1.06812 1.07483 1.09735 1.10966 1.12433 1.12810 1.13805 1.17499 1.18050 1.23104 1.27445 1.28483 1.28834 1.28892 1.30979 1.31866 1.33461 1.33992 1.36177 1.37109 1.39461 1.39543 1.40822 1.46294 1.50752 1.58646 1.58757 1.68382 1.68549 1.71239 5.00505 5.00518 5.04489 5.04502 5.08200 5.08204 7.31149 7.31751 22.21230 22.24496 22.36852 22.44175 22.44380 22.51519 22.51669 22.53984 22.54530 22.57559 22.57661 22.64086 22.64333 22.68459 22.68606 22.71210 22.71755 22.73297 22.73896 22.75989 22.76185 31.42688 31.48279 41.34999 41.35008 41.40712 41.40721 41.44444 41.44457 41.48442 41.48466 41.51661 191.54560 191.55224 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 S S O O O O O 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 0.986049 0.986157 -0.412619 -0.412543 -0.566360 -0.566459 -0.501705 -0.500397 -0.501635 -0.500367 -0.270901 -0.511661 -0.511669 0.303726 0.303946 0.446697 0.446389 0.504515 0.504514 -0.621573 -0.621214 -0.059560 -0.059831 -0.452374 -0.450736 0.153168 0.153434 -0.436367 -0.436431 -0.385142 -0.386731 -0.350591 -0.350641 0.281044 0.187210 0.186901 0.296906 0.296556 0.254971 0.254943 0.306900 0.307239 0.317359 0.317350 0.293225 0.293205 0.359636 0.359620 0.382919 0.382931 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 28 29 30 31 32 33 34 S S O O O O O 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 0.986049 0.986157 -0.052984 -0.052923 -0.183442 -0.183528 -0.501705 -0.500397 -0.501635 -0.500367 -0.270901 -0.218437 -0.218464 0.303726 0.303946 0.446697 0.446389 0.504515 0.504514 -0.434363 -0.434313 -0.059560 -0.059831 -0.155468 -0.154180 0.153168 0.153434 -0.181395 -0.181488 -0.078242 -0.079492 -0.033232 -0.033291 0.281044 0.00000 -3.43258381e-03 1.82473647e+00 -1.86014713e-03 7.70280989e+02 -6.35507933e-02 3.20188021e+02 1.78319889e+00 2.91577242e-02 1.60781615e+02 -0.0023 -0.0022 -0.0020 2.1311 5.3767 8.3619 9.8289 10.9017 24.5649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4994 10.7718 24.5467 26.8671 28.6775 35.0174 60.3411 62.0635 78.4502 83.3160 98.9701 108.6033 111.2283 117.6839 146.2868 159.9641 161.7149 168.9051 169.0981 195.5668 195.7099 208.7175 218.8205 223.9928 226.5915 230.6266 232.1026 249.0236 259.3325 275.7813 283.6116 319.6875 321.4714 323.8621 330.7201 362.4959 369.8991 378.1544 394.8582 413.9113 422.1325 426.6725 429.0830 475.0733 476.0861 497.2163 497.8585 515.6663 527.6433 532.7997 535.6286 537.7663 545.5722 550.6850 551.2427 597.2441 599.5814 620.1490 624.4488 677.1080 678.0423 693.3868 697.3659 742.1951 762.3866 764.1147 764.8385 780.3535 804.5197 833.7776 835.7655 846.1061 847.2294 850.3942 852.4549 862.9736 868.4042 883.5373 883.9791 914.6149 915.0460 915.5250 916.4906 969.1123 969.3653 1007.0130 1008.2854 1031.4335 1047.8497 1048.1697 1050.0701 1050.6602 1080.9516 1082.3191 1127.4649 1130.5423 1165.6133 1166.0645 1170.1321 1220.1502 1220.4107 1237.5533 1253.6832 1278.9078 1278.9390 1292.9039 1309.1057 1332.6264 1336.0776 1394.4976 1401.6280 1417.9617 1420.6854 1433.5916 1433.6287 1453.3110 1453.7886 1493.9943 1507.7935 1541.9129 1544.0347 1593.0899 1593.9475 1601.1179 1605.7981 1637.4177 1638.5671 1661.8514 3082.7688 3082.9525 3146.2452 3146.2885 3159.1158 3159.1573 3179.6352 3179.8241 3203.1219 3203.4651 3479.4790 3479.7096 3515.4392 3527.9531 3587.2978 3587.6370 7.4956 10.0732 8.2445 8.1133 9.6216 6.5959 6.3626 7.7826 9.1487 5.5298 9.9550 4.2209 3.3249 9.7014 8.0019 2.2329 1.7753 2.5620 2.7263 2.7121 7.4775 1.6626 3.8829 3.7607 6.5703 4.0712 2.2597 5.4583 3.3702 3.8364 4.2957 7.5770 10.0137 8.6641 8.9366 7.0633 4.9542 3.5796 5.2076 8.2865 4.8208 3.3864 4.6815 6.5597 1.9491 6.7486 5.3947 7.7250 5.6844 6.4145 4.2905 8.4111 4.3811 3.3133 4.9802 4.2213 5.3685 7.5240 1.3377 3.4696 3.5992 6.7485 9.5315 6.5326 2.2033 2.3125 5.7566 7.8391 7.2138 10.7975 9.5040 1.3821 1.3804 2.0178 1.9943 6.1566 5.7114 1.5119 1.5089 3.5585 3.6080 1.9836 1.9454 16.9974 16.5895 1.3351 1.3304 5.4850 1.4432 1.3341 1.9981 2.1556 2.2100 2.2317 1.3291 1.2742 1.5291 1.3293 2.0855 1.3787 1.3763 1.7203 1.6466 2.1233 2.2109 2.4609 2.5696 2.6603 2.4200 3.5299 3.6116 3.1701 3.2926 8.8636 8.7015 3.1068 3.2598 2.8616 3.1617 2.6547 2.8259 7.5228 7.8700 5.9743 5.7033 6.5608 6.2774 3.9340 1.0895 1.0895 1.0914 1.0914 1.0928 1.0929 1.0929 1.0929 1.0949 1.0948 1.0661 1.0661 1.0767 1.0755 1.0658 1.0658 0.0004 0.0007 0.0029 0.0035 0.0047 0.0048 0.0136 0.0177 0.0332 0.0226 0.0575 0.0293 0.0242 0.0792 0.1009 0.0337 0.0274 0.0431 0.0459 0.0611 0.1687 0.0427 0.1095 0.1112 0.1988 0.1276 0.0717 0.1994 0.1335 0.1719 0.2036 0.4562 0.6097 0.5354 0.5759 0.5468 0.3994 0.3016 0.4784 0.8364 0.5061 0.3632 0.5078 0.8723 0.2603 0.9830 0.7878 1.2103 0.9324 1.0729 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