Gaussian 09 GINC-KIMIK2019 CBGUSER 000233470 EM64L-G09RevD.01 19-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 240.23559999999986 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16243.inp" -scrdir="/scratch/" chk=000233470.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 000233470 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 32 16 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 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 8 12 10 11 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.8279 1.7628 1.4504 1.4506 1.5614 1.555 1.5542 1.0968 1.5589 1.5548 1.557 1.0948 1.5723 1.5333 1.1049 1.5332 1.1047 1.0966 1.0999 1.5464 1.1065 1.0998 1.1026 1.1022 1.1017 1.1015 1.1021 1.3964 1.3961 1.3967 1.0905 1.3973 1.0908 1.4055 1.0879 1.405 1.0879 1.4938 1.0985 1.0984 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 1 1 1 3 3 9 4 4 4 8 8 26 2 2 2 5 5 28 2 2 2 6 6 30 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 18 18 18 12 11 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 3 9 25 9 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 102.6422 109.8889 101.8127 106.26 113.9435 102.0392 116.112 115.0719 102.0205 107.6174 114.2288 101.5193 115.9986 114.0089 103.0476 113.9792 111.2781 105.2063 112.1193 110.8361 103.0431 114.1273 111.1635 105.1318 112.0346 110.9539 94.1199 114.1491 113.2513 114.0197 113.4508 107.6198 106.6636 112.2265 109.0423 103.931 112.6499 112.1633 103.1893 112.4591 110.5442 111.9404 112.6479 106.206 108.0535 106.7625 104.0399 112.6257 114.5736 110.108 108.0538 104.0023 106.7644 114.5572 112.6664 110.1134 119.8271 118.9754 121.1269 119.3897 120.6289 119.9802 119.3734 120.6372 119.9888 120.2379 119.7705 119.9911 120.2489 119.7404 120.0107 119.6226 120.1766 120.1974 112.3746 112.3843 110.6825 106.8523 107.1147 107.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 12 8 8 11 11 11 10 10 10 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 5 5 5 22 22 22 1 1 1 3 3 3 25 25 25 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 12 12 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 3 9 25 13 14 5 28 29 6 30 31 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 1 9 25 1 9 25 1 9 25 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 26 27 8 26 27 8 26 27 4 11 22 4 11 22 4 11 22 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 4 26 27 4 26 27 4 26 27 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 38 167.0663 -79.7431 45.158 -80.8408 102.179 19.1767 -102.2069 141.3427 -19.4442 -141.5709 101.989 35.4246 -78.0134 155.7589 -71.0131 175.5489 49.3212 161.2175 47.7794 -78.4483 -55.6014 -174.2568 62.1224 54.0984 -64.557 171.8222 -179.952 61.3925 -62.2282 -168.0971 73.1481 -48.4979 85.6282 -33.1266 -154.7725 -40.9997 -159.7545 78.5995 -35.0216 78.3917 -155.1963 71.3484 -175.2382 -48.8263 -160.9866 -47.5733 78.8387 55.5338 174.2948 -62.0256 -55.5174 63.2436 -173.0768 -179.6694 -60.9084 62.7713 -69.9797 50.8265 169.344 36.7419 157.5481 -83.9345 162.2281 -76.9657 41.5518 -0.2572 -120.0791 119.3172 119.4324 -0.3894 -120.9932 -120.0127 120.1654 -0.4383 101.1214 -141.2019 -14.3222 -11.0236 106.6532 -126.4671 -132.4196 -14.7428 112.1369 -100.4904 14.8972 141.8063 11.6752 127.0629 -106.0281 132.9884 -111.6239 15.2851 -117.044 121.7973 2.1872 -2.1768 -123.3355 117.0544 119.7926 -1.3662 -120.9763 -177.173 2.4229 -0.2592 179.3367 177.04 -2.6669 0.1004 -179.6065 0.2829 -179.9768 -179.3157 0.4247 0.0348 -179.8858 179.7435 -0.177 -0.1512 -179.4807 -179.8909 0.7796 -0.0091 179.3202 179.9112 -0.7595 -150.5435 -29.9732 89.7488 30.1309 150.7012 -89.5768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10170 LenP2D= 32511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00351 0.00470 0.00497 0.00676 0.00862 0.01542 0.01589 0.01902 0.01911 0.02027 0.02069 0.02077 0.02086 0.02111 0.02134 0.02144 0.02373 0.02815 0.02922 0.03532 0.03923 0.03965 0.04137 0.04430 0.04744 0.04849 0.04969 0.05133 0.05245 0.05323 0.05409 0.05657 0.05879 0.06003 0.06043 0.06596 0.06626 0.06707 0.07145 0.07154 0.07264 0.07858 0.08253 0.09443 0.10019 0.10666 0.10853 0.11128 0.11332 0.11586 0.13020 0.14964 0.15788 0.15999 0.16001 0.16004 0.16005 0.16014 0.16128 0.16794 0.19033 0.21542 0.21920 0.22017 0.22807 0.23922 0.24041 0.24538 0.24705 0.24906 0.25049 0.25523 0.27028 0.27238 0.27466 0.27784 0.29169 0.30949 0.32983 0.33175 0.33214 0.33258 0.33376 0.33448 0.33508 0.33551 0.33576 0.33649 0.33751 0.33847 0.33853 0.33916 0.34127 0.34213 0.34384 0.34734 0.34908 0.35055 0.35100 0.35465 0.36367 0.41650 0.41740 0.45056 0.46223 0.46416 0.48069 RFO step: Lambda=-3.95470678D-08. 1 2 0.00117775 0.00000071 0.00000031 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.63100 3.48506 2.79328 2.79386 2.95401 2.94195 2.94123 2.08343 2.94694 2.94152 2.94767 2.08393 3.00292 2.93035 2.08835 2.92821 2.08828 2.08586 2.08169 2.96098 2.08485 2.08897 2.08620 2.10003 2.08511 2.08537 2.10001 2.67475 2.67284 2.66842 2.07068 2.67182 2.06944 2.68386 2.07313 2.68034 2.07290 2.87045 2.08662 2.08686 2.09310 1.74349 1.84141 1.78671 1.86279 1.98143 1.77781 2.04402 1.98655 1.78991 1.88197 1.98385 1.77232 2.03101 1.98232 1.79646 2.00454 1.93822 1.82014 1.97041 1.92831 1.79057 2.01538 1.93478 1.81975 1.96767 1.92949 1.64237 1.96356 1.97307 1.97079 1.98035 1.92101 1.89781 1.98611 1.84225 1.80466 1.96127 1.97377 1.79784 1.96440 1.93496 1.95468 1.93518 1.87750 1.86407 1.91605 1.85879 1.92917 1.98829 1.90509 1.86459 1.85795 1.91551 1.98598 1.93251 1.90477 2.10921 2.08916 2.08416 2.09632 2.08868 2.09799 2.09573 2.08542 2.10199 2.11474 2.08363 2.08471 2.11505 2.08300 2.08512 2.06019 2.11086 2.11206 1.94685 1.94690 1.93785 1.88578 1.87166 1.87124 -3.11663 -1.11568 1.05871 -1.22252 1.95824 0.60304 -1.48902 2.73386 -0.60474 -2.73267 1.49134 0.60514 -1.36124 2.71822 -1.25535 3.06145 0.85773 2.82494 0.85856 -1.34516 -0.96070 -3.00083 1.09300 0.96469 -1.07544 3.01839 -3.13976 1.10330 -1.08606 -2.90063 1.26634 -0.86778 1.51572 -0.60049 -2.73461 -0.70081 -2.81703 1.33204 -0.61829 1.34886 -2.72303 1.24363 -3.07240 -0.86111 -2.82560 -0.85844 1.35285 0.96921 3.00333 -1.07848 -0.97592 1.05820 -3.02361 -3.13742 -1.10331 1.09807 -1.24357 0.86491 2.96874 0.63060 2.73909 -1.44026 2.82476 -1.34994 0.75389 0.00735 -2.10036 2.08924 2.10570 -0.00201 -2.09559 -2.08362 2.09185 -0.00173 1.59154 -2.60805 -0.45559 -0.36084 1.72275 -2.40798 -2.48283 -0.39923 1.75323 -1.58587 0.45926 2.61219 0.36423 2.40936 -1.72090 2.48335 -1.75471 0.39822 -2.07367 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2.08615 2.10000 2.08512 2.08540 2.09998 2.67475 2.67284 2.66840 2.07068 2.67182 2.06944 2.68387 2.07314 2.68034 2.07291 2.87047 2.08660 2.08685 2.09310 1.74364 1.84160 1.78679 1.86289 1.98145 1.77770 2.04403 1.98647 1.78993 1.88196 1.98387 1.77233 2.03104 1.98225 1.79649 2.00444 1.93830 1.82018 1.97038 1.92829 1.79056 2.01530 1.93482 1.81985 1.96761 1.92949 1.64237 1.96357 1.97302 1.97077 1.98034 1.92106 1.89784 1.98610 1.84251 1.80462 1.96111 1.97367 1.79783 1.96436 1.93505 1.95460 1.93506 1.87765 1.86419 1.91600 1.85884 1.92920 1.98814 1.90509 1.86471 1.85801 1.91541 1.98589 1.93256 1.90474 2.10933 2.08901 2.08419 2.09630 2.08876 2.09793 2.09569 2.08545 2.10200 2.11478 2.08358 2.08473 2.11509 2.08295 2.08513 2.06015 2.11086 2.11210 1.94681 1.94684 1.93785 1.88582 1.87171 1.87125 -3.11785 -1.11694 1.05751 -1.22107 1.95982 0.60234 -1.48981 2.73307 -0.60394 -2.73187 1.49221 0.60497 -1.36143 2.71807 -1.25545 3.06133 0.85765 2.82485 0.85845 -1.34523 -0.96056 -3.00067 1.09312 0.96491 -1.07520 3.01859 -3.13971 1.10337 -1.08603 -2.90094 1.26605 -0.86783 1.51535 -0.60085 -2.73473 -0.70107 -2.81727 1.33203 -0.61838 1.34885 -2.72307 1.24356 -3.07239 -0.86112 -2.82576 -0.85853 1.35274 0.96918 3.00331 -1.07846 -0.97594 1.05819 -3.02358 -3.13739 -1.10326 1.09815 -1.24384 0.86452 2.96859 0.63036 2.73873 -1.44040 2.82453 -1.35029 0.75378 0.00751 -2.10015 2.08943 2.10578 -0.00188 -2.09549 -2.08356 2.09196 -0.00165 1.59190 -2.60766 -0.45528 -0.36050 1.72313 -2.40768 -2.48246 -0.39883 1.75355 -1.58644 0.45878 2.61164 0.36367 2.40889 -1.72144 2.48278 -1.75519 0.39767 -2.07332 2.09484 -0.00257 -0.01783 -2.13286 2.05292 2.10764 -0.00738 -2.10479 -3.11572 0.00470 -0.01332 3.10710 3.10264 -0.02906 -0.00022 -3.13193 0.01227 3.13865 -3.10804 0.01834 0.01525 -3.13103 -3.13633 0.00058 0.00244 -3.12578 -3.12393 0.03103 -0.01619 3.11203 3.13009 -0.02488 -2.64473 -0.53407 1.55191 0.51063 2.62129 -1.57591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000007 0.004460 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120336e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 8 12 10 11 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.9214 1.8442 1.4781 1.4784 1.5632 1.5568 1.5564 1.1025 1.5595 1.5566 1.5598 1.1028 1.5891 1.5507 1.1051 1.5495 1.1051 1.1038 1.1016 1.5669 1.1033 1.1054 1.104 1.1113 1.1034 1.1035 1.1113 1.4154 1.4144 1.4121 1.0958 1.4139 1.0951 1.4202 1.0971 1.4184 1.0969 1.519 1.1042 1.1043 1.1076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 1 1 1 3 3 9 4 4 4 8 8 26 2 2 2 5 5 28 2 2 2 6 6 30 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 18 18 18 12 11 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 3 9 25 9 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 99.8946 105.5048 102.3712 106.7303 113.5278 101.8611 117.1136 113.8207 102.5541 107.8291 113.6662 101.5464 116.3681 113.5786 102.9297 114.8516 111.0516 104.2861 112.8961 110.484 102.5921 115.4726 110.8545 104.264 112.7392 110.5517 94.1006 112.5035 113.0486 112.9179 113.4655 110.0657 108.7363 113.7955 105.5529 103.3997 112.3723 113.0885 103.0084 112.5521 110.8649 111.9948 110.8779 107.5729 106.8034 109.7813 106.5009 110.5331 113.9205 109.1535 106.8333 106.4526 109.7506 113.7884 110.7245 109.1355 120.8487 119.7002 119.4135 120.1105 119.6726 120.2058 120.0762 119.4859 120.4354 121.1659 119.3832 119.4453 121.1837 119.3473 119.4684 118.04 120.9435 121.0119 111.5463 111.5489 111.0308 108.047 107.2381 107.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 12 12 12 8 8 11 11 11 10 10 10 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 5 5 5 22 22 22 1 1 1 3 3 3 25 25 25 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 8 8 8 12 12 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 3 9 25 13 14 5 28 29 6 30 31 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 1 9 25 1 9 25 1 9 25 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 26 27 8 26 27 8 26 27 4 11 22 4 11 22 4 11 22 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 4 26 27 4 26 27 4 26 27 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 -178.5699 -63.9237 60.6595 -70.045 112.1986 34.5517 -85.3146 156.6385 -34.6492 -156.5707 85.4473 34.672 -77.9935 155.7426 -71.9262 175.4083 49.1444 161.8573 49.1917 -77.0722 -55.0439 -171.9346 62.6246 55.2726 -61.6181 172.9411 -179.8951 63.2142 -62.2266 -166.194 72.5557 -49.7202 86.8446 -34.4057 -156.6815 -40.1534 -161.4037 76.3205 -35.4256 77.2841 -156.0181 71.2546 -176.0356 -49.3378 -161.8949 -49.1852 77.5126 55.5319 172.078 -61.7923 -55.9158 60.6303 -173.24 -179.7609 -63.2149 62.9148 -71.2516 49.5558 170.0964 36.131 156.9383 -82.5211 161.8469 -77.3457 43.1949 0.4212 -120.3418 119.7049 120.6478 -0.1152 -120.0685 -119.3826 119.8544 -0.099 91.1887 -149.4302 -26.1034 -20.6748 98.7062 -137.9669 -142.2554 -22.8744 100.4524 -90.8637 26.3134 149.6672 20.869 138.0461 -98.6001 142.2854 -100.5375 22.8163 -118.8123 120.0004 -0.1693 -1.0419 -122.2292 117.601 120.7544 -0.4329 -120.6026 -178.5297 0.2641 -0.7669 178.0268 177.7803 -1.6445 -0.0085 -179.4333 0.7031 179.8337 -178.0841 1.0465 0.8722 -179.3937 -179.7085 0.0256 0.1424 -179.0918 -178.9877 1.7781 -0.9296 178.3041 179.3367 -1.4297 -151.4634 -30.5312 88.9883 29.3252 150.2575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.23559999999986 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.074849 0.000000 2.717745 3.398051 0.000000 3.770701 3.391883 2.276600 0.000000 4.096178 2.415192 1.561449 2.451203 0.000000 4.634212 2.415240 2.453286 1.558881 1.572261 0.000000 3.278151 3.243524 1.554978 1.554848 2.418713 2.420173 0.000000 1.827932 4.649273 1.554191 2.431960 2.492512 2.935131 2.416948 0.000000 2.805591 4.664842 2.442177 1.556992 2.963510 2.514666 2.410118 1.546431 0.000000 5.292090 1.450381 2.595248 3.480754 1.533342 2.467353 3.107793 3.901310 4.364688 0.000000 5.928682 1.450565 3.488097 2.595156 2.466027 1.533215 3.116325 4.343812 3.918872 2.374702 0.000000 1.762789 7.437690 4.152109 4.841003 5.250674 5.640007 4.786125 2.803430 3.458860 6.621558 7.091377 0.000000 2.739752 8.012730 4.771453 5.765181 5.671308 6.272942 5.723409 3.482224 4.380705 7.015325 7.751721 1.396444 0.000000 2.727817 8.223310 5.092864 5.243788 6.174343 6.257345 5.390657 3.695008 3.814935 7.588486 7.693708 1.396112 2.432039 0.000000 4.036237 9.253300 6.092919 6.870792 6.888117 7.372344 6.994257 4.716396 5.389600 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5.611421 6.532212 6.908717 7.326064 8.816815 0.000000 4.697048 3.774019 3.333404 1.102770 3.452346 2.242458 2.272405 3.438652 2.241726 4.295560 2.872487 5.409074 6.267961 5.639499 7.184026 6.656744 7.376948 8.613891 4.347008 0.000000 4.385073 3.313998 2.214928 3.230793 1.105106 2.261170 3.390703 2.659631 3.312901 2.196640 3.252350 5.319758 5.399010 6.440347 6.556619 7.442334 7.511503 8.822399 2.716675 4.241128 0.000000 5.195022 3.314511 3.239883 2.209085 2.259182 1.105070 3.389927 3.308127 2.679572 3.253650 2.196475 5.757571 6.038140 6.461513 6.937586 7.319730 7.547501 8.716925 4.246673 2.715513 2.446184 0.000000 3.005216 4.149248 2.226525 2.231467 3.436573 3.438535 1.103792 2.677609 2.669999 4.180779 4.184708 4.412044 5.532080 4.813126 6.726747 6.157486 7.017800 8.463630 2.694445 2.689984 4.301130 4.302666 0.000000 4.379065 2.470753 2.231591 2.236520 2.707743 2.707859 1.101583 3.426234 3.427554 2.839492 2.841681 5.862390 6.771389 6.443773 8.014315 7.747905 8.468943 9.903032 2.695625 2.695071 3.791234 3.791252 1.807264 0.000000 2.458838 5.052602 2.224146 3.231527 2.682210 3.328217 3.389708 1.103256 2.242342 4.149830 4.791925 2.993319 3.073468 4.192734 4.295658 5.159546 5.222735 6.599789 2.726848 4.236176 2.362713 3.397626 3.765371 4.311736 0.000000 3.679656 5.074197 3.237476 2.231077 3.335393 2.708813 3.391447 2.230363 1.105436 4.805361 4.180110 3.674356 4.050980 4.188358 4.817906 4.946103 5.237985 6.425575 4.238497 2.737133 3.403175 2.394999 3.761485 4.320301 2.413571 0.000000 2.830421 5.457942 3.192264 2.208731 3.982581 3.491799 2.847614 2.215127 1.103971 5.336399 4.800552 3.002289 3.962883 3.152900 4.815137 4.187489 4.931320 6.241804 4.056695 2.509468 4.378839 3.675745 2.672257 3.879822 2.980948 1.782595 0.000000 6.234497 2.128781 3.519033 4.344387 2.201912 3.062771 4.199428 4.653286 5.123568 1.111290 2.817760 7.476857 7.693467 8.538182 8.899024 9.643885 9.824337 11.158853 3.710772 5.119279 2.363318 3.544700 5.248946 3.934332 4.637514 5.350502 6.146952 0.000000 5.394889 2.080592 2.740253 4.086495 2.238210 3.377732 3.304485 4.214378 4.914515 1.103392 3.270785 6.944341 7.400051 7.963909 8.731341 9.218266 9.580957 11.020429 2.557085 4.906838 2.855716 4.243731 4.182075 2.876852 4.500582 5.491723 5.762513 1.804735 0.000000 6.473355 2.080323 4.089289 2.749033 3.376169 2.235693 3.305282 4.913638 4.232654 3.270220 1.103532 7.498971 8.174058 7.994210 9.204415 9.057156 9.628926 10.882762 4.908117 2.571771 4.242477 2.854694 4.187362 2.878987 5.484134 4.532178 4.888964 3.838205 4.027392 0.000000 6.924758 2.128649 4.349409 3.524007 3.062677 2.203348 4.201321 5.117700 4.675316 2.818632 1.111280 7.848933 8.231413 8.560355 9.232520 9.537504 9.859795 11.065196 5.118865 3.723335 3.544531 2.366566 5.253338 3.936349 5.336535 4.673823 5.587928 2.849889 3.838907 1.804638 0.000000 2.971358 7.704283 4.628803 5.617744 5.324632 5.958021 5.691246 3.323233 4.243451 6.710260 7.456419 2.177080 1.095759 3.435823 2.179798 3.913512 3.457613 4.736583 4.749641 6.474102 4.842675 5.867401 5.672336 6.695162 2.679204 4.219611 4.410279 7.113909 6.891271 8.097670 7.964781 0.000000 2.939842 8.094396 5.227669 5.078911 6.462702 6.383106 5.077351 4.080603 3.932641 7.786366 7.688992 2.173610 3.434284 1.095102 3.913601 2.183331 3.458567 4.739115 5.604037 5.329500 6.720519 6.600448 4.343001 6.080589 4.638550 4.431085 3.014315 8.644322 7.918718 7.753176 8.539509 4.338080 0.000000 5.014658 9.804575 6.875496 7.331579 7.448920 7.753669 7.724443 5.401741 5.798395 8.924236 9.299569 3.439716 2.172001 3.915495 1.097051 3.430588 2.180016 2.762741 7.157410 7.977080 6.915393 7.410727 7.622168 8.792684 4.801029 5.453097 5.713835 9.266220 9.242294 9.854909 9.704965 2.501694 5.010575 0.000000 4.998643 10.138066 7.308098 6.954492 8.322438 8.113397 7.302719 5.914925 5.601571 9.779999 9.516259 3.439489 3.914975 2.173132 3.430967 1.096934 2.178497 2.762608 7.760896 7.110074 8.360371 8.035646 6.706684 8.352953 6.131454 5.649982 4.746726 10.509119 10.048134 9.604215 10.213404 5.010280 2.506248 4.341927 0.000000 6.705284 11.928888 9.025747 8.849350 9.867406 9.761501 9.313925 7.510603 7.356562 11.390049 11.253524 4.896362 4.617084 4.117020 3.432853 2.721394 2.181394 1.104193 9.433919 9.108568 9.652484 9.482934 8.862748 10.405139 7.386746 7.131599 6.719519 11.959246 11.711566 11.482935 11.803648 5.565531 4.822683 3.758535 2.515470 0.000000 6.709644 11.819302 8.887838 8.980003 9.580797 9.647473 9.456738 7.353139 7.425043 11.101811 11.186053 4.895976 4.116587 4.616565 2.726118 3.428111 2.181522 1.104317 9.236791 9.406579 9.174971 9.279501 9.164941 10.557089 6.973411 7.076075 7.027940 11.533785 11.438438 11.577650 11.634017 4.817966 5.567980 2.522688 3.752941 1.787255 0.000000 6.691687 11.262036 8.594069 8.241746 9.180064 8.959037 8.951102 7.041479 6.741420 10.729999 10.448650 4.872712 4.353746 4.357009 3.084381 3.092614 2.177541 1.107623 9.137373 8.497253 8.862980 8.505219 8.694284 10.041632 6.771660 6.269222 6.275462 11.185374 11.195076 10.729634 10.860179 5.191865 5.193383 3.193599 3.206962 1.780715 1.780538 0.000000 1.1303234 0.1589714 0.1557046 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10154 LenP2D= 32388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1093.61770177001 -1093.70209194975 -0.084390179740 -1093.91966854445 -0.217576594691 -1093.92182755792 -0.002159013478 -1093.93101540217 -0.009187844248 -1093.93170069604 -0.000685293867 -1093.93173993861 -0.000039242573 -1093.93174636616 -0.000006427547 -1093.93195210030 -0.000205734138 -1093.93195259612 -0.000000495827 -1093.93195253656 0.000000059560 -1093.93195269650 -0.000000159936 -1093.93195269886 -0.000000002364 -1093.93195269909 -0.000000000229 -1093.93195269910 -0.000000000010 -1093.93195269912 -0.000000000018 -1093.93195270 16 1.090078949533e+03 -5.417785189173e+03 1.807093157118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96380485e-01 -1.07080384e+00 -1.57844874e-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 16 8 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 0.010274116 0.041239729 0.003422360 0.014362353 0.012762263 0.006804861 0.005247231 -0.006695023 0.000694799 -0.002734673 0.000890912 -0.003379338 -0.005861857 0.003314758 -0.004048750 -0.003564164 -0.004497090 0.006460618 0.003423151 -0.001584786 -0.000780517 0.009748711 -0.007377867 -0.006101064 0.004653620 -0.009538042 0.007944682 0.006955631 0.002086329 -0.005754161 0.008175407 -0.003845555 0.001396560 -0.004114517 -0.003252138 0.001063074 -0.001519231 -0.002134464 -0.010072140 -0.003295990 -0.002656590 0.009640536 -0.000824420 -0.001131791 -0.003210321 -0.002233524 -0.000743472 0.002746294 -0.006772132 -0.001526885 -0.000099036 -0.011488908 -0.004939667 -0.000902394 -0.002132557 0.001304539 -0.002918533 0.001400088 -0.002495350 0.003951666 -0.000377962 0.001155740 -0.000195194 -0.000190841 0.000093812 0.001236330 -0.005344902 0.001226974 0.001597806 0.003034499 -0.000757603 -0.001473942 0.000191010 0.002945698 0.000340006 0.000902022 -0.004512356 -0.001028735 -0.001027045 0.003187185 -0.000750507 -0.003793875 0.000793410 -0.007912338 -0.004590096 0.002513373 -0.005841942 -0.002610041 -0.005621591 0.004839922 -0.001459410 -0.008036679 0.003386750 0.002739092 0.002248414 -0.001414906 0.002618060 0.001655578 0.001394843 -0.003167044 -0.000898061 -0.004806974 -0.003698389 -0.001505820 0.004193524 -0.001331155 0.000452814 0.003932990 -0.000865170 0.000868048 -0.004036820 -0.000727090 -0.004988744 -0.000320011 0.041239729 0.005960575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.94631988013 -1093.94635563952 -0.000035759384 -1093.94635567043 -0.000000030914 -1093.94635576725 -0.000000096814 -1093.94635579055 -0.000000023299 -1093.94635579314 -0.000000002594 -1093.94635579318 -0.000000000042 -1093.94635579323 -0.000000000046 -1093.94635579321 0.000000000020 -1093.94635579 9 1.089194523238e+03 -5.386141391577e+03 1.791830832909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81411 0.74308 0.64924 0.85960 0.77925 0.94098 0.11405 0.10082 0.20846 1.17444 0.81402 0.74112 0.61676 0.83425 0.80582 0.92418 0.06854 0.16841 0.02589 1.17441 0.81405 0.75600 0.51586 0.88048 0.80048 0.92387 0.06166 0.15042 0.13911 1.17443 0.81404 0.75624 0.52730 0.88008 0.79787 0.92403 0.02826 0.20564 0.15497 1.17440 0.81406 0.75248 0.54497 0.87932 0.80699 0.92267 0.11776 0.22205 0.14627 1.17440 0.81406 0.75282 0.54198 0.88350 0.80465 0.92058 0.15127 0.19407 0.14099 1.17444 0.81407 0.75942 0.38837 0.86470 0.79141 0.91007 -0.05674 0.12114 -0.21130 1.17420 0.81433 0.72370 0.72946 0.88306 0.91318 0.93460 0.16681 0.21187 0.25317 0.51655 0.21957 0.51822 0.23950 0.51793 0.25046 0.51809 0.25824 0.51318 0.25106 0.51254 0.20962 0.51665 0.21467 0.51495 0.27458 0.51251 0.22403 0.51604 0.29018 0.51608 0.25315 0.51610 0.25469 0.51615 0.29031 0.51467 0.24170 0.51413 0.23303 0.51587 0.25351 0.51583 0.25257 0.50995 0.26379 0.50988 0.26434 0.50678 0.25741 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 S O 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 0.190724 -0.236514 -0.197113 -0.194894 -0.150187 -0.121633 -0.509570 -0.508571 -0.442675 -0.385128 -0.384012 -0.173441 -0.216338 -0.262864 -0.380968 -0.378342 0.444422 -0.804376 0.263884 0.242278 0.231615 0.223675 0.235754 0.277838 0.268672 0.210474 0.263459 0.193776 0.230764 0.229205 0.193535 0.243628 0.252840 0.230618 0.231606 0.226257 0.225789 0.235817 0.00000 -7.91881973e-01 -1.20362410e+00 -3.25116001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0128 -3.0593 -0.8264 3.7541 -119.0246 -117.3914 -107.3021 2.1316 -4.6094 0.6235 -4.4519 -2.8187 7.2706 2.1316 -4.6094 0.6235 -166.8815 -41.6405 -0.3309 24.5753 -55.5262 -11.8629 -0.6204 -11.7998 1.0298 -11.5828 -8461.3328 -837.9897 -647.9893 70.4066 -131.6131 8.9123 17.6401 -19.1625 24.0306 -1440.8488 -1336.6589 -257.4733 2.8606 -13.8852 -4.4074 0 -1093.9463558 3.72E-9 1.787E-5 -3.3099051,-2.0956241,5.4055292,1.5847688,-3.4269719,0.4635882 C01 [X(C16H20O1S1)] -0.791882 -1.2036241 -0.325116 @ 0.000043671 0.000032303 0.000037324 0.000029019 -0.000018092 -0.000030724 0.000009364 -0.000006026 -0.000002422 -0.000004491 -0.000022416 -0.000001340 -0.000000285 -0.000009805 -0.000025072 -0.000004475 -0.000020311 -0.000029920 -0.000004292 0.000024915 0.000023446 -0.000002134 0.000028022 -0.000020547 0.000000722 -0.000002085 0.000059237 -0.000004214 0.000021360 0.000015163 -0.000006430 -0.000007462 0.000017820 -0.000091837 -0.000043016 -0.000008616 0.000032039 0.000016753 0.000000606 0.000033965 0.000027124 0.000017121 -0.000005784 -0.000005361 0.000007255 -0.000018906 -0.000003076 -0.000011155 0.000008524 0.000009372 0.000006283 -0.000015579 -0.000004641 -0.000002633 -0.000000490 0.000004529 0.000012718 -0.000002494 -0.000012325 -0.000007010 -0.000000377 0.000004973 -0.000002594 0.000004989 0.000010747 -0.000016749 -0.000000558 -0.000014717 0.000009214 -0.000014442 -0.000012332 -0.000001033 0.000016156 -0.000002102 0.000007872 0.000004699 -0.000006347 -0.000016287 0.000009456 -0.000009422 -0.000024581 -0.000002208 0.000005873 0.000004307 -0.000007612 0.000002105 0.000008421 -0.000007157 -0.000012036 -0.000008221 0.000004281 0.000011584 -0.000008876 -0.000009664 0.000010257 0.000006742 -0.000001010 -0.000016871 0.000004394 -0.000000842 0.000013744 -0.000002572 0.000002569 -0.000008816 0.000001861 0.000007243 -0.000006641 -0.000002692 -0.000001984 0.000015959 0.000003621 0.000000572 0.000004282 -0.000020360 240.23559999999986 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233470 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.23559999999986 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16892.inp" -scrdir="/scratch/" chk=000233470-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 000233470 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 32 16 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 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000471 0.000107 0.096470 0.028000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.228746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.1696521492 228 524 228 70 70 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 38 38 38 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 0 240.23559999999986 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111211 0.000000 2.834725 3.322730 0.000000 3.902533 3.325433 2.278856 0.000000 4.210239 2.432025 1.563196 2.457146 0.000000 4.772670 2.431814 2.465845 1.559455 1.589080 0.000000 3.397822 3.121386 1.556811 1.556584 2.431052 2.431071 0.000000 1.921441 4.611606 1.556433 2.447142 2.503364 2.964767 2.417069 0.000000 2.928567 4.622241 2.451107 1.559838 2.968332 2.520824 2.414133 1.566882 0.000000 5.431750 1.478140 2.624052 3.500025 1.550676 2.479091 3.145887 3.933710 4.388184 0.000000 6.081961 1.478445 3.503366 2.628973 2.477830 1.549540 3.147216 4.382699 3.951623 2.353523 0.000000 1.844214 7.453189 4.280830 4.772747 5.372545 5.659595 4.786490 2.882860 3.362478 6.791776 7.128522 0.000000 2.842806 8.020635 4.902297 5.545535 5.730562 6.132379 5.705803 3.449721 4.060524 7.184965 7.659814 1.415418 0.000000 2.826034 8.242631 5.236819 5.255115 6.363691 6.379025 5.377182 3.887965 3.891373 7.779733 7.798377 1.414407 2.443427 0.000000 4.157814 9.229154 6.217920 6.583290 6.944797 7.182723 6.927370 4.708860 5.034946 8.440692 8.729731 2.450037 1.412067 2.818504 0.000000 4.147502 9.430987 6.490082 6.352156 7.481984 7.404455 6.667803 5.044273 4.910818 8.958177 8.862057 2.450298 2.818109 1.413868 2.433677 0.000000 4.700935 9.895505 6.931379 6.959791 7.755273 7.779455 7.368456 5.404406 5.422342 9.272180 9.301498 2.857191 2.467134 2.467293 1.420239 1.418375 0.000000 6.219868 11.262208 8.389102 8.277610 9.123224 9.058631 8.802558 6.845635 6.745600 10.658192 10.575483 4.375993 3.860306 3.861184 2.557913 2.557172 1.518978 0.000000 2.895078 3.767882 1.102506 3.336516 2.243895 3.458377 2.281160 2.241447 3.441947 2.862111 4.295631 4.559543 5.143950 5.611422 6.532212 6.908718 7.326065 8.816816 0.000000 4.697049 3.774019 3.333404 1.102771 3.452347 2.242458 2.272406 3.438652 2.241726 4.295560 2.872487 5.409074 6.267962 5.639499 7.184026 6.656745 7.376948 8.613892 4.347008 0.000000 4.385073 3.313998 2.214927 3.230793 1.105105 2.261170 3.390703 2.659630 3.312901 2.196640 3.252350 5.319759 5.399010 6.440348 6.556619 7.442334 7.511503 8.822400 2.716675 4.241128 0.000000 5.195022 3.314510 3.239882 2.209086 2.259182 1.105070 3.389927 3.308126 2.679572 3.253650 2.196475 5.757571 6.038140 6.461513 6.937586 7.319730 7.547501 8.716926 4.246673 2.715513 2.446184 0.000000 3.005217 4.149248 2.226525 2.231466 3.436573 3.438535 1.103792 2.677609 2.669998 4.180779 4.184708 4.412044 5.532080 4.813126 6.726747 6.157487 7.017800 8.463631 2.694445 2.689984 4.301129 4.302665 0.000000 4.379066 2.470754 2.231591 2.236520 2.707744 2.707860 1.101583 3.426234 3.427554 2.839493 2.841682 5.862390 6.771388 6.443773 8.014314 7.747905 8.468943 9.903032 2.695626 2.695071 3.791234 3.791253 1.807263 0.000000 2.458838 5.052602 2.224146 3.231527 2.682210 3.328217 3.389708 1.103256 2.242342 4.149831 4.791925 2.993320 3.073468 4.192735 4.295658 5.159547 5.222736 6.599789 2.726849 4.236177 2.362713 3.397626 3.765371 4.311736 0.000000 3.679656 5.074197 3.237476 2.231077 3.335393 2.708814 3.391447 2.230363 1.105436 4.805361 4.180110 3.674355 4.050979 4.188357 4.817906 4.946103 5.237985 6.425575 4.238497 2.737133 3.403175 2.394999 3.761485 4.320301 2.413571 0.000000 2.830421 5.457942 3.192264 2.208731 3.982581 3.491800 2.847614 2.215127 1.103971 5.336399 4.800552 3.002288 3.962883 3.152900 4.815137 4.187490 4.931320 6.241804 4.056695 2.509468 4.378839 3.675745 2.672257 3.879822 2.980948 1.782595 0.000000 6.234498 2.128781 3.519034 4.344387 2.201912 3.062772 4.199428 4.653286 5.123568 1.111290 2.817761 7.476858 7.693467 8.538183 8.899024 9.643886 9.824338 11.158854 3.710772 5.119280 2.363318 3.544700 5.248946 3.934333 4.637514 5.350502 6.146953 0.000000 5.394889 2.080592 2.740253 4.086495 2.238210 3.377732 3.304485 4.214377 4.914515 1.103392 3.270785 6.944341 7.400050 7.963909 8.731341 9.218266 9.580957 11.020429 2.557085 4.906838 2.855716 4.243730 4.182075 2.876852 4.500582 5.491723 5.762512 1.804735 0.000000 6.473355 2.080323 4.089288 2.749032 3.376170 2.235693 3.305281 4.913637 4.232653 3.270220 1.103532 7.498971 8.174057 7.994209 9.204414 9.057156 9.628926 10.882762 4.908117 2.571770 4.242477 2.854693 4.187362 2.878987 5.484134 4.532178 4.888964 3.838205 4.027392 0.000000 6.924759 2.128649 4.349408 3.524007 3.062677 2.203348 4.201321 5.117699 4.675316 2.818632 1.111279 7.848933 8.231413 8.560355 9.232520 9.537505 9.859796 11.065196 5.118865 3.723334 3.544531 2.366566 5.253338 3.936350 5.336535 4.673823 5.587928 2.849889 3.838907 1.804638 0.000000 2.971358 7.704283 4.628804 5.617744 5.324632 5.958022 5.691246 3.323233 4.243451 6.710260 7.456419 2.177081 1.095758 3.435823 2.179799 3.913512 3.457613 4.736583 4.749642 6.474103 4.842675 5.867402 5.672336 6.695163 2.679204 4.219611 4.410279 7.113910 6.891271 8.097669 7.964781 0.000000 2.939842 8.094396 5.227669 5.078911 6.462702 6.383107 5.077352 4.080604 3.932641 7.786367 7.688992 2.173610 3.434284 1.095102 3.913600 2.183331 3.458567 4.739115 5.604037 5.329501 6.720519 6.600448 4.343001 6.080588 4.638550 4.431084 3.014315 8.644322 7.918718 7.753175 8.539509 4.338080 0.000000 5.014658 9.804576 6.875497 7.331579 7.448920 7.753669 7.724444 5.401742 5.798396 8.924237 9.299569 3.439716 2.172001 3.915495 1.097051 3.430588 2.180017 2.762742 7.157410 7.977080 6.915394 7.410728 7.622169 8.792684 4.801029 5.453097 5.713835 9.266221 9.242294 9.854908 9.704966 2.501694 5.010575 0.000000 4.998642 10.138066 7.308098 6.954491 8.322437 8.113397 7.302719 5.914925 5.601572 9.779999 9.516259 3.439488 3.914975 2.173132 3.430966 1.096933 2.178497 2.762608 7.760897 7.110074 8.360371 8.035646 6.706684 8.352953 6.131454 5.649981 4.746726 10.509119 10.048134 9.604214 10.213404 5.010279 2.506248 4.341927 0.000000 6.705284 11.928888 9.025746 8.849350 9.867406 9.761501 9.313925 7.510603 7.356563 11.390049 11.253523 4.896361 4.617084 4.117020 3.432853 2.721394 2.181394 1.104193 9.433919 9.108569 9.652484 9.482934 8.862748 10.405138 7.386746 7.131599 6.719519 11.959246 11.711565 11.482935 11.803648 5.565531 4.822683 3.758534 2.515470 0.000000 6.709644 11.819302 8.887837 8.980003 9.580796 9.647473 9.456738 7.353139 7.425043 11.101810 11.186052 4.895976 4.116587 4.616564 2.726117 3.428110 2.181521 1.104317 9.236791 9.406580 9.174971 9.279501 9.164941 10.557089 6.973410 7.076074 7.027940 11.533785 11.438437 11.577649 11.634017 4.817965 5.567980 2.522688 3.752940 1.787255 0.000000 6.691686 11.262035 8.594069 8.241746 9.180064 8.959036 8.951102 7.041479 6.741420 10.729999 10.448649 4.872711 4.353746 4.357008 3.084380 3.092613 2.177541 1.107622 9.137372 8.497253 8.862980 8.505219 8.694284 10.041631 6.771659 6.269222 6.275461 11.185374 11.195075 10.729634 10.860179 5.191865 5.193382 3.193599 3.206962 1.780715 1.780538 0.000000 C16H20OS 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 0 240.23559999999986 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38SOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s1;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1303233 0.1589714 0.1557046 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= 11628 NPrTT= 57728 LenC2= 10154 LenP2D= 32388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.97D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1093.64304207501 -1093.71445820476 -0.071416129751 -1093.93236513786 -0.217906933100 -1093.93522419813 -0.002859060261 -1093.94533649766 -0.010112299533 -1093.94622476595 -0.000888268290 -1093.94627928998 -0.000054524033 -1093.94628790846 -0.000008618482 -1093.94624900764 0.000038900828 -1093.94624929258 -0.000000284939 -1093.94624928376 0.000000008820 -1093.94624943738 -0.000000153628 -1093.94624944180 -0.000000004420 -1093.94624944240 -0.000000000598 -1093.94624944245 -0.000000000048 -1093.94624944246 -0.000000000007 -1093.94624944 16 1.089195032764e+03 -5.386142017305e+03 1.791831082949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.15D+02 7.36D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.88D+01 1.38D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.05D-01 5.10D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.86D-05 6.76D-04. 69 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.41D-09 8.19D-06. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.63D-13 1.32D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.73D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.085 -20.015 144.645 1.381 -0.885 159.067 366.537 -52.482 260.682 1.439 2.804 317.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2875.500S 2017-12-19T15:43:07.000+01:00 -88.06921 -18.75350 -9.93652 -9.93532 -9.93084 -9.92889 -9.91986 -9.90972 -9.90899 -9.90892 -9.90732 -9.90670 -9.90662 -9.90594 -9.90192 -9.89571 -9.89356 -9.88330 -7.67034 -5.69372 -5.68910 -5.67912 -0.92834 -0.79960 -0.78341 -0.72186 -0.69225 -0.68218 -0.67704 -0.65790 -0.63159 -0.62619 -0.58953 -0.55083 -0.54483 -0.52594 -0.51018 -0.49540 -0.47879 -0.44868 -0.44712 -0.44128 -0.42333 -0.41658 -0.40297 -0.39243 -0.39151 -0.37604 -0.37532 -0.36015 -0.35691 -0.34922 -0.34369 -0.33282 -0.32410 -0.31520 -0.30959 -0.30714 -0.30109 -0.29991 -0.29514 -0.28285 -0.27481 -0.26931 -0.26111 -0.25771 -0.22869 -0.21905 -0.19532 -0.18312 -0.04526 -0.04092 0.01638 0.03188 0.05752 0.07883 0.08279 0.08880 0.09545 0.09906 0.10201 0.11058 0.11661 0.12054 0.12426 0.13322 0.13631 0.13658 0.14349 0.14659 0.14943 0.15253 0.15860 0.16237 0.17406 0.17451 0.17927 0.18591 0.18974 0.19698 0.20181 0.20805 0.21538 0.22054 0.23243 0.23603 0.24456 0.24723 0.25519 0.26039 0.26585 0.28103 0.28461 0.28795 0.29450 0.31111 0.31743 0.31945 0.33032 0.33164 0.33613 0.34425 0.35295 0.35438 0.36710 0.37115 0.37797 0.38580 0.38977 0.39748 0.40265 0.40965 0.41498 0.41974 0.42030 0.42523 0.43117 0.43420 0.43583 0.44375 0.45066 0.45206 0.46353 0.46506 0.47912 0.49367 0.49751 0.50582 0.51956 0.53525 0.54093 0.55878 0.57509 0.58251 0.61042 0.62462 0.62504 0.63692 0.64611 0.67933 0.69310 0.71125 0.76295 0.76767 0.78827 0.81419 0.84933 0.86030 0.88865 0.89390 0.89928 0.91556 0.93114 0.95098 0.96159 0.96330 0.97305 1.00855 1.01659 1.03137 1.03960 1.05315 1.06393 1.07532 1.07958 1.08328 1.08902 1.10982 1.12972 1.15538 1.16265 1.18900 1.20324 1.20556 1.22081 1.23244 1.25425 1.27078 1.30941 1.33631 1.36239 1.38291 1.46277 1.48998 1.56646 1.72511 5.17027 5.19761 5.30196 7.49452 22.30660 22.44170 22.52726 22.54440 22.56014 22.57036 22.61238 22.62984 22.63737 22.65644 22.66229 22.68480 22.68650 22.68792 22.70305 22.78038 41.52950 191.74891 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 S O 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 0.190770 -0.236527 -0.196717 -0.195021 -0.150176 -0.121672 -0.509730 -0.508972 -0.442497 -0.385112 -0.384076 -0.173427 -0.216114 -0.263012 -0.381105 -0.378382 0.444793 -0.804450 0.263819 0.242336 0.231609 0.223716 0.235738 0.277880 0.268726 0.210462 0.263411 0.193748 0.230756 0.229226 0.193539 0.243573 0.252855 0.230635 0.231585 0.226250 0.225773 0.235791 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 S O C C C C C C C C C C C C C C C C 0.190770 -0.236527 0.067102 0.047315 0.081433 0.102044 0.003887 -0.240246 0.031376 0.039392 0.038688 -0.173427 0.027460 -0.010157 -0.150471 -0.146797 0.444793 -0.116635 0.00000 -7.97233259e-01 1.09308027e+00 5.92895313e-01 2.53085354e+02 -2.00146051e+01 1.44645053e+02 1.38115503e+00 -8.85323890e-01 1.59067116e+02 -22.4402 -16.6340 -8.4016 -4.8080 -0.0029 -0.0022 -0.0018 9.8874 16.4820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3259 5.4021 15.8385 32.9167 75.0161 118.3405 134.3187 156.2502 205.8285 231.9011 258.1112 272.3863 310.1742 347.6682 356.8631 379.3117 402.7620 409.5752 474.6827 501.7099 534.1730 608.7423 630.7980 637.1312 681.9963 712.3346 727.3857 750.5553 786.9517 788.2839 807.5656 820.6005 836.2414 847.0364 857.0160 891.1434 900.7891 916.2250 928.1859 938.5601 952.5069 970.7804 972.3417 976.9859 983.3306 997.0590 1003.9848 1025.5419 1043.5664 1046.3755 1051.1965 1070.1130 1076.1261 1093.1625 1112.6019 1117.6443 1123.6620 1139.3388 1158.5477 1184.2901 1186.1465 1200.5518 1209.0234 1219.3536 1227.8928 1252.9667 1255.6558 1258.6616 1272.6531 1284.2779 1291.0293 1295.2049 1303.8062 1321.8445 1324.8629 1350.5927 1358.8605 1391.8303 1394.7997 1457.6209 1469.0138 1469.2857 1472.8053 1475.7359 1478.1109 1480.0692 1574.3561 1604.7326 2943.1174 2948.9822 2974.6282 3004.9747 3016.7775 3025.3276 3034.9702 3042.1493 3054.8924 3055.9861 3063.2041 3065.4396 3069.9322 3070.3415 3085.1670 3101.7171 3119.2149 3122.6723 3146.1832 3154.4531 3.3038 1.2280 2.7172 4.5589 3.4316 4.1335 3.9978 4.8971 3.7662 4.8734 3.6947 2.3748 3.3297 3.4577 3.4207 3.5408 3.0756 3.1616 2.1281 2.7073 3.8960 5.6188 6.0630 3.8736 5.0229 3.3338 4.1511 4.3892 3.6684 4.8846 3.3715 1.4015 2.8973 1.2494 3.6270 2.7395 2.4612 2.3634 3.1379 1.7148 1.3103 3.1074 1.3910 1.6713 1.4118 1.9089 3.8915 2.2484 1.3931 1.5618 1.5415 2.6675 2.9589 1.7349 1.3067 1.1283 1.2424 1.6131 1.2079 1.5095 1.2083 1.6730 1.2008 2.8717 1.2256 1.4417 1.3204 1.5361 1.3966 1.4503 1.3189 1.4284 1.3185 1.5432 1.5325 1.2994 4.8397 3.2869 1.2260 1.0861 1.0842 1.0911 1.0531 1.1238 1.4741 1.5043 6.1783 6.2431 1.0673 1.0689 1.0386 1.0613 1.0848 1.0607 1.0876 1.0871 1.0887 1.0948 1.0951 1.0964 1.1004 1.0951 1.0998 1.1064 1.0880 1.0886 1.0959 1.0964 0.0005 0.0000 0.0004 0.0029 0.0114 0.0341 0.0425 0.0704 0.0940 0.1544 0.1450 0.1038 0.1887 0.2462 0.2567 0.3002 0.2939 0.3125 0.2825 0.4015 0.6550 1.2268 1.4214 0.9265 1.3765 0.9967 1.2940 1.4568 1.3385 1.7883 1.2955 0.5561 1.1937 0.5281 1.5695 1.2818 1.1767 1.1690 1.5928 0.8900 0.7004 1.7254 0.7749 0.9399 0.8043 1.1181 2.3111 1.3932 0.8939 1.0075 1.0036 1.7998 2.0189 1.2215 0.9530 0.8304 0.9242 1.2337 0.9552 1.2474 1.0016 1.4207 1.0342 2.5157 1.0887 1.3336 1.2266 1.4338 1.3328 1.4094 1.2952 1.4118 1.3206 1.5887 1.5848 1.3965 5.2653 3.7515 1.4052 1.3596 1.3785 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