Gaussian 09 GINC-KIMIK2064 CBGUSER 000291324 EM64L-G09RevD.01 11-Apr-2018 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 364.2866999999997 0 1 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31615.inp" -scrdir="/scratch/" chk=000291324.chk nprocshared=4 mem=3GB #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 000291324 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 7 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 27 27 27 5 6 11 12 7 21 13 15 14 16 8 9 10 11 13 12 14 15 16 17 18 19 20 22 23 24 28 25 29 24 30 25 31 27 32 33 26 34 26 35 36 37 38 39 40 41 1.4443 1.4546 1.7529 1.756 1.4412 1.4571 1.4034 1.3868 1.4038 1.3898 1.5168 1.5171 1.5007 1.3968 1.4034 1.3965 1.4029 1.403 1.4027 1.3919 1.3918 1.4047 1.4044 1.4025 1.3996 1.4064 1.0954 1.4063 1.0957 1.3921 1.0901 1.3921 1.09 1.5169 1.1025 1.1032 1.3975 1.0874 1.4001 1.0871 1.0913 1.0913 1.0928 1.0941 1.098 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 11 7 13 14 2 2 2 8 8 9 7 7 11 7 7 12 7 7 15 1 1 8 1 1 9 3 3 8 4 4 9 3 3 10 4 4 10 11 11 24 12 12 25 13 13 24 14 14 25 2 2 2 27 27 32 15 15 26 16 16 26 17 17 19 18 18 20 22 22 23 21 21 21 39 39 40 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 6 11 12 11 12 12 21 15 16 8 9 10 9 10 10 11 13 13 12 14 14 15 16 16 8 17 17 9 18 18 8 19 19 9 20 20 10 22 22 10 23 23 24 28 28 25 29 29 24 30 30 25 31 31 27 32 33 32 33 33 26 34 34 26 35 35 19 36 36 20 37 37 23 38 38 39 40 41 40 41 41 117.4825 110.2286 109.388 107.192 107.0975 104.6562 117.9475 116.7722 116.5976 100.4949 109.4688 112.2439 114.8015 110.0227 109.5973 122.6724 118.9738 118.2666 122.5475 119.4603 117.9604 121.1537 121.7938 117.0235 120.2914 119.1791 120.5281 120.3562 118.9374 120.7062 123.7833 113.9206 122.2926 123.5605 113.89 122.549 121.9886 115.7757 122.2111 121.5933 115.9684 122.4352 120.2536 120.4548 119.2906 120.268 120.4419 119.2876 118.078 119.9066 122.0154 118.0294 119.9368 122.0331 102.7802 109.8169 107.7495 112.611 113.1823 110.3112 118.2337 120.1256 121.6382 118.1056 120.3274 121.5632 120.5683 119.5982 119.833 120.4706 119.6408 119.8871 121.601 119.2412 119.1427 111.683 111.4299 110.6534 108.4924 108.2979 106.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 6 6 11 11 21 21 21 7 7 7 15 15 13 13 16 16 14 14 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 7 7 16 16 7 7 15 15 1 1 8 8 1 1 9 9 3 3 8 8 4 4 9 9 3 3 10 10 4 4 10 10 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 2 2 2 32 32 32 33 33 33 15 15 34 34 16 16 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 21 21 21 13 13 15 15 14 14 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 8 17 8 17 8 17 9 18 9 18 9 18 8 9 10 27 32 33 8 19 10 22 9 20 10 23 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 1 17 1 17 3 19 3 19 1 18 1 18 4 20 4 20 3 22 3 22 4 23 4 23 24 28 24 28 25 29 25 29 24 30 24 30 25 31 25 31 26 34 26 34 26 35 26 35 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 37 39 40 41 39 40 41 39 40 41 23 38 23 38 22 38 22 38 92.9167 -86.6458 -138.1197 42.3177 -24.6031 155.8344 -93.1214 86.7024 138.556 -41.6202 24.9725 -155.2037 -171.5284 67.2755 -54.6577 -166.8865 -46.8338 73.3488 14.6583 -164.682 -11.8151 166.4164 -17.1039 163.1456 13.9109 -165.4602 -82.7635 93.7804 34.5594 -148.8967 158.7296 -24.7265 77.9773 -99.9265 -34.1197 147.9765 -158.5147 23.5815 -83.1485 94.8323 27.8593 -154.1599 154.9917 -27.0276 -3.2137 176.3429 -179.7808 -0.2242 5.008 -175.7053 -178.2949 0.9917 2.4992 -177.3215 -179.5672 0.6121 -3.058 176.6714 178.9425 -1.3281 -10.6541 171.2282 171.2724 -6.8453 9.3348 -171.3352 -172.605 6.725 178.7677 -1.6092 -0.7938 178.8293 -179.2706 1.3128 0.5525 -178.864 178.6437 -1.3962 -0.7077 179.2524 -179.4114 0.2927 0.8352 -179.4607 -175.6225 3.8122 2.6047 -177.9607 177.0136 -2.2917 -2.3517 178.343 1.0872 -179.1736 -178.5403 1.1988 -1.0642 179.3861 178.359 -1.1907 -0.3407 179.9207 179.7 -0.0385 0.3769 179.9254 -179.3206 0.2279 174.0053 -64.4784 53.2787 55.9033 177.4195 -64.8234 -70.0697 51.4466 169.2037 2.1108 -179.3128 -177.3148 1.2615 -2.2363 179.186 177.06 -1.5177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 16791 LenP2D= 53273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00480 0.00822 0.01291 0.01342 0.01389 0.01524 0.01710 0.01729 0.01804 0.01844 0.01854 0.01931 0.01986 0.02030 0.02039 0.02063 0.02070 0.02073 0.02087 0.02092 0.02104 0.02105 0.02109 0.02110 0.02113 0.02114 0.02127 0.02140 0.02144 0.05497 0.05653 0.05733 0.05772 0.06064 0.07759 0.09317 0.09845 0.11399 0.11667 0.12121 0.12342 0.13167 0.15168 0.15905 0.15983 0.15991 0.15997 0.15998 0.15999 0.16000 0.16002 0.16022 0.16040 0.16604 0.17059 0.19074 0.19865 0.22139 0.22178 0.22185 0.22253 0.23280 0.23547 0.23832 0.23995 0.24316 0.24453 0.24627 0.24708 0.25346 0.27805 0.28459 0.29233 0.29482 0.29659 0.31206 0.33340 0.33407 0.33492 0.33960 0.34170 0.34208 0.34409 0.34495 0.34665 0.34671 0.34807 0.34842 0.35120 0.35171 0.36630 0.37071 0.37971 0.39716 0.40140 0.40643 0.41275 0.42022 0.43226 0.43486 0.44060 0.44150 0.44446 0.45106 0.45239 0.45664 0.45762 0.45848 0.45979 0.46086 0.46678 0.46768 0.46913 0.47883 0.53312 0.94888 RFO step: Lambda=-3.65710157D-08. 1 2 0.00089707 0.00000083 0.00000047 0.00000004 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 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 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 3.08308 3.09406 3.57159 3.57019 2.86594 2.80161 2.66213 2.66272 2.66179 2.67129 2.87566 2.87922 2.85936 2.66050 2.67789 2.66376 2.68295 2.67355 2.67067 2.64696 2.64608 2.66766 2.66823 2.65875 2.65945 2.67563 2.06739 2.67663 2.06770 2.66043 2.06634 2.66011 2.06653 2.88821 2.09459 2.09707 2.66953 2.06521 2.66870 2.06522 2.06779 2.06784 2.06824 2.08907 2.08525 2.08455 2.05465 1.93511 1.90966 1.89433 1.89524 1.74991 2.04249 2.06148 2.05937 1.75785 1.92768 1.92375 2.01756 1.91834 1.91316 2.16521 2.09124 2.02179 2.16391 2.10023 2.01758 2.11217 2.12465 2.04191 2.07915 2.03012 2.17257 2.07888 2.02951 2.17391 2.13501 2.02044 2.12773 2.13442 2.01870 2.13006 2.10979 2.03918 2.13380 2.10728 2.03776 2.13776 2.05505 2.10074 2.12740 2.05690 2.09871 2.12756 2.08943 2.07086 2.12286 2.08948 2.07021 2.12338 1.84697 1.91731 1.91777 1.93299 1.94614 1.90219 2.07033 2.08526 2.12748 2.06698 2.08708 2.12899 2.09917 2.09275 2.09126 2.09802 2.09343 2.09174 2.11166 2.08532 2.08572 1.92161 1.93323 1.92072 1.89550 1.89853 1.89354 1.51129 -1.57733 -2.48959 0.70498 -0.50465 2.68992 -1.51728 1.58099 2.50199 -0.68292 0.51775 -2.66716 3.04943 0.90837 -1.20832 -3.11375 -1.02640 1.06617 0.26678 -2.87913 -0.19789 2.91366 -0.27784 2.86630 0.19390 -2.91889 -1.44539 1.58495 0.63169 -2.62115 2.80835 -0.44449 1.36546 -1.71542 -0.61544 2.58688 -2.79477 0.40754 -1.40644 1.63079 0.51578 -2.73018 2.75143 -0.49453 -0.01137 3.07261 -3.04574 0.03825 0.08139 -3.05563 3.12061 -0.01641 -0.01653 -3.11095 3.06696 -0.02747 -0.04914 3.08976 -3.13490 0.00399 -0.21822 2.95507 3.02297 -0.08693 0.21753 -2.95455 -3.02443 0.08668 3.05282 -0.08934 -0.03264 3.10839 -3.06564 0.08360 0.03000 -3.10395 3.13673 0.00418 -0.00916 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0.00035 0.00014 0.00017 -0.00014 -0.00003 -0.00017 -0.00006 0.00009 0.00007 0.00012 0.00011 0.00009 0.00011 0.00000 0.00002 0.00015 0.00011 -0.00001 -0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00009 -0.00004 -0.00013 -0.00008 0.00013 0.00010 0.00003 0.00000 -0.00012 -0.00007 -0.00011 -0.00006 0.00001 -0.00003 -0.00001 -0.00006 0.00007 0.00008 0.00011 0.00013 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00005 -0.00007 -0.00068 -0.00056 -0.00058 -0.00055 -0.00043 -0.00045 -0.00065 -0.00052 -0.00055 -0.00003 0.00003 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00010 0.00008 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00008 0.00001 -0.00006 -0.00002 0.00002 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0.00009 0.00015 0.00031 0.00038 0.00019 0.00026 0.00008 -0.00005 -0.00006 -0.00019 0.00004 -0.00008 -0.00008 -0.00013 -0.00009 -0.00014 -0.00022 -0.00028 0.00012 0.00017 0.00005 0.00010 -0.00015 -0.00017 -0.00008 -0.00010 -0.00056 -0.00030 -0.00044 -0.00018 0.00044 0.00028 0.00032 0.00016 -0.00020 -0.00025 -0.00015 -0.00019 0.00029 0.00023 0.00024 0.00018 0.00003 0.00007 -0.00001 0.00003 0.00031 0.00017 0.00005 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00016 -0.00017 -0.00002 -0.00002 0.00002 0.00004 0.00006 0.00008 -0.00009 -0.00010 -0.00003 -0.00004 -0.00009 0.00000 -0.00012 -0.00004 0.00011 0.00003 0.00025 0.00016 0.00008 -0.00001 0.00009 0.00001 -0.00013 -0.00004 -0.00012 -0.00003 -0.00045 -0.00030 -0.00036 -0.00039 -0.00024 -0.00031 -0.00051 -0.00036 -0.00043 0.00010 0.00003 0.00007 0.00000 -0.00011 -0.00004 -0.00010 -0.00003 3.08318 3.09397 3.57191 3.57046 2.86572 2.80159 2.66211 2.66274 2.66176 2.67135 2.87568 2.87919 2.85939 2.66045 2.67791 2.66371 2.68298 2.67353 2.67064 2.64688 2.64601 2.66767 2.66824 2.65875 2.65944 2.67566 2.06738 2.67666 2.06770 2.66042 2.06633 2.66011 2.06652 2.88820 2.09457 2.09706 2.66951 2.06520 2.66869 2.06521 2.06779 2.06784 2.06825 2.08906 2.08524 2.08456 2.05476 1.93526 1.90943 1.89425 1.89536 1.74981 2.04268 2.06147 2.05932 1.75790 1.92788 1.92364 2.01749 1.91833 1.91312 2.16524 2.09127 2.02173 2.16399 2.10022 2.01752 2.11220 2.12464 2.04188 2.07893 2.03020 2.17272 2.07864 2.02960 2.17405 2.13504 2.02044 2.12770 2.13443 2.01873 2.13002 2.10981 2.03916 2.13381 2.10725 2.03776 2.13779 2.05496 2.10081 2.12742 2.05681 2.09878 2.12757 2.08946 2.07087 2.12282 2.08952 2.07021 2.12335 1.84690 1.91732 1.91771 1.93295 1.94625 1.90225 2.07034 2.08526 2.12747 2.06697 2.08709 2.12899 2.09918 2.09277 2.09123 2.09802 2.09345 2.09171 2.11164 2.08532 2.08573 1.92173 1.93332 1.92054 1.89552 1.89849 1.89354 1.51043 -1.57824 -2.49025 0.70426 -0.50526 2.68926 -1.51650 1.58153 2.50272 -0.68243 0.51858 -2.66657 3.04772 0.90663 -1.21007 -3.11327 -1.02600 1.06659 0.26663 -2.87925 -0.19758 2.91402 -0.27827 2.86601 0.19397 -2.91877 -1.44530 1.58511 0.63200 -2.62077 2.80854 -0.44424 1.36553 -1.71546 -0.61550 2.58669 -2.79473 0.40746 -1.40651 1.63066 0.51569 -2.73032 2.75121 -0.49480 -0.01125 3.07279 -3.04569 0.03835 0.08124 -3.05580 3.12053 -0.01651 -0.01709 -3.11126 3.06652 -0.02765 -0.04870 3.09004 -3.13459 0.00415 -0.21842 2.95483 3.02282 -0.08712 0.21782 -2.95432 -3.02418 0.08686 3.05285 -0.08927 -0.03264 3.10842 -3.06533 0.08378 0.03005 -3.10403 3.13673 0.00417 -0.00914 3.14149 -3.12885 -0.00302 0.01542 3.14125 -3.08374 0.04192 0.02741 -3.13011 3.08550 -0.03919 -0.02668 3.13181 0.00410 -3.13361 -3.13696 0.00852 -0.00830 3.13524 3.12564 -0.01400 0.01564 -3.12983 -3.13527 0.00244 -0.01323 3.12641 -3.13856 0.00108 3.12204 -1.06419 1.02953 1.04508 -3.14115 -1.04744 -1.07652 1.02044 3.11415 0.03712 -3.13824 -3.08813 0.01969 -0.03750 3.13788 3.08677 -0.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.005443 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.168216e-08 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 1 1 1 1 2 2 3 3 4 4 7 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 27 27 27 5 6 11 12 7 21 13 15 14 16 8 9 10 11 13 12 14 15 16 17 18 19 20 22 23 24 28 25 29 24 30 25 31 27 32 33 26 34 26 35 36 37 38 39 40 41 1.6315 1.6373 1.89 1.8893 1.5166 1.4825 1.4087 1.4091 1.4086 1.4136 1.5217 1.5236 1.5131 1.4079 1.4171 1.4096 1.4198 1.4148 1.4133 1.4007 1.4002 1.4117 1.412 1.4069 1.4073 1.4159 1.094 1.4164 1.0942 1.4078 1.0935 1.4077 1.0936 1.5284 1.1084 1.1097 1.4127 1.0929 1.4122 1.0929 1.0942 1.0943 1.0945 1.1055 1.1035 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 11 7 13 14 2 2 2 8 8 9 7 7 11 7 7 12 7 7 15 1 1 8 1 1 9 3 3 8 4 4 9 3 3 10 4 4 10 11 11 24 12 12 25 13 13 24 14 14 25 2 2 2 27 27 32 15 15 26 16 16 26 17 17 19 18 18 20 22 22 23 21 21 21 39 39 40 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 6 11 12 11 12 12 21 15 16 8 9 10 9 10 10 11 13 13 12 14 14 15 16 16 8 17 17 9 18 18 8 19 19 9 20 20 10 22 22 10 23 23 24 28 28 25 29 29 24 30 30 25 31 31 27 32 33 32 33 33 26 34 34 26 35 35 19 36 36 20 37 37 23 38 38 39 40 41 40 41 41 117.7227 110.8735 109.4152 108.537 108.5894 100.2627 117.0261 118.1141 117.9931 100.7176 110.448 110.2226 115.5978 109.913 109.6161 124.0575 119.8192 115.8401 123.9831 120.3341 115.599 121.0182 121.7337 116.9928 119.1267 116.3175 124.4794 119.111 116.2822 124.5556 122.3268 115.7625 121.9102 122.2934 115.6632 122.0432 120.8821 116.8366 122.2579 120.7384 116.7553 122.4847 117.7459 120.3633 121.8908 117.8515 120.2471 121.8999 119.7154 118.6514 121.6312 119.7183 118.6144 121.6609 105.8238 109.8535 109.8803 110.7521 111.5056 108.9876 118.6214 119.4764 121.8956 118.4293 119.5811 121.9822 120.2738 119.9055 119.8203 120.2076 119.9447 119.8476 120.989 119.4802 119.5028 110.1003 110.7659 110.0489 108.6043 108.7778 108.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 12 12 5 5 6 6 11 11 21 21 21 7 7 7 15 15 13 13 16 16 14 14 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 7 7 16 16 7 7 15 15 1 1 8 8 1 1 9 9 3 3 8 8 4 4 9 9 3 3 10 10 4 4 10 10 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 2 2 2 32 32 32 33 33 33 15 15 34 34 16 16 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 21 21 21 13 13 15 15 14 14 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 8 17 8 17 8 17 9 18 9 18 9 18 8 9 10 27 32 33 8 19 10 22 9 20 10 23 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 1 17 1 17 3 19 3 19 1 18 1 18 4 20 4 20 3 22 3 22 4 23 4 23 24 28 24 28 25 29 25 29 24 30 24 30 25 31 25 31 26 34 26 34 26 35 26 35 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 37 39 40 41 39 40 41 39 40 41 23 38 23 38 22 38 22 86.5906 -90.3743 -142.6429 40.3922 -28.9143 154.1208 -86.934 90.5838 143.3537 -39.1285 29.6651 -152.817 174.7197 52.0456 -69.2317 -178.4048 -58.8082 61.0869 15.2852 -164.9618 -11.3385 166.9404 -15.9189 164.2267 11.1098 -167.2402 -82.8147 90.8112 36.1932 -150.1809 160.9064 -25.4677 78.2348 -98.2861 -35.2619 148.2171 -160.1287 23.3504 -80.5829 93.4375 29.552 -156.4276 157.6453 -28.3343 -0.6516 176.0478 -174.508 2.1914 4.6633 -175.0746 178.7977 -0.9402 -0.9469 -178.2444 175.7237 -1.5738 -2.8153 177.03 -179.6168 0.2285 -12.503 169.3131 173.2035 -4.9805 12.4634 -169.2832 -173.2868 4.9665 174.9136 -5.1186 -1.8699 178.0979 -175.648 4.7901 1.7187 -177.8432 179.7213 0.2397 -0.5247 179.9938 -179.2604 -0.1637 0.8847 179.9815 -176.6862 2.3996 1.5671 -179.3471 176.7918 -2.2396 -1.527 179.4416 0.2397 -179.5424 -179.7275 0.4904 -0.4822 179.6347 179.0719 -0.8111 0.8917 -179.326 -179.6426 0.1397 -0.751 179.1322 -179.8194 0.0638 178.9052 -60.9566 59.0084 59.901 -179.9607 -59.9958 -61.6509 58.4874 178.4523 2.1214 -179.8095 -176.9413 1.1279 -2.142 179.7893 176.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.2866999999997 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.432839 0.000000 5.213147 3.492956 0.000000 5.213865 3.673618 4.860539 0.000000 1.444344 3.428577 5.859590 5.847331 0.000000 1.454630 4.851195 6.165268 6.165125 2.478144 0.000000 3.109742 1.441216 2.924972 2.929757 3.699058 4.327846 0.000000 2.737447 2.274648 2.475793 4.308552 3.492937 3.770730 1.516766 0.000000 2.740876 2.415826 4.304469 2.473110 3.483964 3.774355 1.517113 2.555920 0.000000 4.532303 2.442653 2.439939 2.437609 5.199694 5.623383 1.500669 2.472099 2.465944 0.000000 1.752927 3.064051 3.719959 5.229816 2.628636 2.587673 2.557115 1.396754 3.010598 3.770152 0.000000 1.756002 3.181435 5.224140 3.715550 2.617933 2.588713 2.555687 3.005830 1.396507 3.763546 2.777399 0.000000 4.029525 3.129273 1.403396 5.048631 4.724968 4.906536 2.516454 1.403440 3.784915 2.774353 2.403585 4.380028 0.000000 4.029925 3.336616 5.044418 1.403808 4.714527 4.902355 2.522563 3.784741 1.402906 2.769799 4.381983 2.399069 4.834333 0.000000 5.380231 3.243982 1.386814 3.682638 6.051476 6.409557 2.529630 2.826064 3.751927 1.403040 4.210656 4.932271 2.376158 4.147365 0.000000 5.383686 3.350624 3.681218 1.389825 6.051807 6.410264 2.537278 3.758060 2.825416 1.402727 4.939734 4.208122 4.150675 2.376834 2.392610 0.000000 2.718293 4.248076 4.168593 6.534309 3.422156 3.016378 3.829398 2.421421 4.380808 4.869453 1.391871 4.049756 2.768656 5.729032 5.000554 6.122270 0.000000 2.717641 4.412764 6.526304 4.165911 3.407412 3.007912 3.830262 4.373762 2.423262 4.862610 4.045199 1.391765 5.725065 2.765318 6.114782 4.997979 5.200899 0.000000 4.568392 4.314588 2.353979 6.412540 5.237361 5.181972 3.828461 2.459493 4.975277 4.165589 2.815743 5.313162 1.404666 6.109650 3.605005 5.523419 2.430508 6.626652 0.000000 4.569534 4.546728 6.405470 2.353697 5.226287 5.174910 3.834784 4.972738 2.461822 4.159701 5.312927 2.813851 6.107771 1.404406 5.518452 3.602896 6.628961 2.429219 7.310967 0.000000 4.554452 1.457125 4.458720 3.444203 4.358688 5.972837 2.483692 3.666130 3.032485 2.960676 4.476880 3.931381 4.420024 3.412295 3.865081 3.328362 5.695535 4.892095 5.666120 4.495791 0.000000 6.753106 4.448416 2.362583 4.179116 7.426227 7.751194 3.825805 4.222112 4.902452 2.456275 5.597879 6.168994 3.626576 4.994023 1.402493 2.792459 6.324324 7.254124 4.673454 6.296283 4.763847 0.000000 6.753661 4.528130 4.177318 2.365147 7.424666 7.749069 3.829947 4.906618 4.218943 2.456094 6.174208 5.592487 4.996322 3.624876 2.795342 1.399579 7.259574 6.318588 6.300768 4.668357 4.331277 2.442098 0.000000 4.033427 4.754077 3.635406 7.040927 4.681870 4.379647 4.324150 2.810028 5.198353 5.026547 2.426479 5.162147 2.398297 6.471384 4.756854 6.366125 1.406405 6.389270 1.392114 7.520510 6.196253 5.936693 7.313590 0.000000 4.034101 4.970059 7.033466 3.634981 4.669028 4.370239 4.329275 5.193774 2.813792 5.020907 5.159633 2.426511 6.468770 2.397410 6.360606 4.755194 6.390141 1.406346 7.519498 1.392051 5.122749 7.309264 5.931693 7.469951 0.000000 7.323738 4.948247 3.640485 3.644868 8.001207 8.323745 4.307032 5.067439 5.064505 2.812389 6.427077 6.422404 4.762256 4.761908 2.403038 2.401082 7.324366 7.319878 5.923501 5.920614 4.926475 1.397545 1.400055 7.108815 7.105760 0.000000 5.009211 2.324231 5.457144 4.895669 4.364837 6.447601 3.683661 4.545460 4.192339 4.377231 5.082824 4.746516 5.278638 4.712990 5.116831 4.842337 6.157105 5.641630 6.331748 5.622760 1.516889 6.024211 5.788712 6.702910 6.022709 6.287925 0.000000 2.862570 5.067535 5.262947 7.335280 3.447533 2.726970 4.718311 3.415862 5.041884 5.858343 2.163950 4.427900 3.863823 6.392643 6.075030 7.054993 1.095373 5.394024 3.415094 7.133009 6.477857 7.405374 8.242225 2.164533 6.689390 8.374359 6.809405 0.000000 2.858691 5.210110 7.325429 5.260668 3.431199 2.712404 4.717457 5.031839 3.417279 5.850993 4.418985 2.163980 6.386200 3.860774 7.046208 6.072217 5.389669 1.095689 7.127466 3.414407 5.761914 8.235842 7.399273 6.684816 2.164708 8.369121 6.333490 5.359041 0.000000 5.658280 5.126242 2.539921 7.101207 6.294804 6.243293 4.680488 3.438177 5.910639 4.755580 3.905531 6.351671 2.165223 6.956126 3.901147 6.070916 3.430709 7.664647 1.090069 8.200801 6.386553 4.707624 6.650879 2.176058 8.498736 6.050652 7.045127 4.329615 8.193123 0.000000 5.659412 5.371106 7.091870 2.539623 6.285421 6.234614 4.687152 5.907422 3.439741 4.748503 6.350605 3.903573 6.952528 2.165283 6.064668 3.896990 7.665414 3.429806 8.198847 1.090033 5.112262 6.644061 4.700116 8.497810 2.176153 6.045623 6.263288 8.197120 4.329540 9.034227 0.000000 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6.115576 3.992212 3.906427 2.166425 8.332954 6.797313 7.446994 4.811107 5.061859 3.457942 1.092866 8.448758 6.182770 2.196270 6.332757 9.264845 7.887080 7.804554 4.585437 5.230892 4.141378 4.377011 0.000000 4.984091 5.876198 4.558396 8.202998 5.686874 5.201991 5.471509 3.952859 6.334124 6.152745 3.408617 6.256515 3.429827 7.634414 5.795355 7.514770 2.178745 7.409703 2.170589 8.639102 7.353206 6.905537 8.428178 1.094227 8.536799 8.149885 7.823973 2.539493 7.570411 2.525507 9.623910 7.786476 7.870345 6.933797 9.467022 0.000000 4.983968 6.146364 8.193061 4.557323 5.663007 5.188664 5.479996 6.323091 3.957417 6.147106 6.249326 3.409857 7.625352 3.430202 7.508742 5.795330 7.407860 2.179667 8.633570 2.170753 5.982106 8.420473 6.904713 8.533570 1.094254 8.145987 7.134570 7.575514 2.540940 9.620789 2.526339 5.012166 6.317758 9.458713 6.934732 9.472666 0.000000 8.586903 5.983929 4.567420 4.570296 9.207427 9.810870 5.434216 6.176604 6.177679 3.933669 7.564513 7.564313 5.793289 5.794871 3.417337 3.415756 8.471156 8.467979 6.900145 6.900170 6.063393 2.171450 2.171299 8.162301 8.160853 1.094468 7.095709 9.523663 9.518094 6.899607 6.897862 6.625898 5.138214 2.528895 2.530251 9.042956 9.040517 0.000000 6.021295 3.379531 6.433369 5.291013 5.152660 7.594871 4.695854 5.711745 5.031056 5.194700 6.293120 5.615599 6.429107 5.277303 5.937099 5.354295 7.417946 6.367940 7.523476 6.040793 2.172406 6.641254 6.116805 7.967256 6.548498 6.694644 1.105490 8.024785 7.057221 8.193800 6.514482 2.523403 2.546674 7.387103 6.531351 8.925936 7.347674 7.473338 0.000000 5.724853 2.659044 5.146277 5.471233 4.970559 7.349228 4.110486 4.799302 4.959540 4.546593 5.489372 5.660555 5.207438 5.521749 4.924914 5.094842 6.440676 6.722369 6.178112 6.587667 2.179329 5.665387 5.818144 6.736774 7.125309 6.048476 1.103469 7.157402 7.421649 6.725620 7.196297 3.102373 2.535586 6.236156 6.481849 7.636303 8.071854 6.847306 1.793908 0.000000 4.673152 2.631723 5.863159 5.575084 3.598229 6.221188 4.069243 4.706064 4.491676 5.002612 4.984841 4.771859 5.509592 5.194279 5.711942 5.569347 5.974263 5.667380 6.411127 6.014518 2.169954 6.713218 6.591348 6.618706 6.227272 7.080912 1.103095 6.471824 6.192485 7.174492 6.744989 2.522023 3.103290 7.406543 7.208726 7.515980 7.091223 7.999917 1.795554 1.790700 0.000000 0.2524489 0.1992961 0.1452654 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= 299 299 299 299 299 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 16681 LenP2D= 52686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 299 299 299 299 299 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1580.32723405555 -1580.10452977247 0.222704283078 -1580.76912244664 -0.664592674168 -1580.70700044481 0.062122001832 -1580.89488768117 -0.187887236365 -1580.98340168849 -0.088514007319 -1580.98792157806 -0.004519889568 -1580.98913945929 -0.001217881229 -1580.98922130481 -0.000081845526 -1580.98922662016 -0.000005315341 -1580.98922894227 -0.000002322114 -1580.98925253748 -0.000023595213 -1580.98926487167 -0.000012334186 -1580.98926362609 0.000001245580 -1580.98926504892 -0.000001422833 -1580.98926505587 -0.000000006953 -1580.98926505785 -0.000000001975 -1580.98926505808 -0.000000000230 -1580.98926505802 0.000000000055 -1580.98926505816 -0.000000000137 -1580.98926506 20 1.576748183502e+03 -9.248813563728e+03 3.319059349222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. 2.19112557e+00 6.31857846e-02 7.74399592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.109115427 -0.017146386 0.047549881 -0.007012153 -0.009030868 -0.021148135 -0.005820975 -0.002984047 -0.004494351 -0.004292149 0.005131177 -0.001276731 -0.041745416 0.025839848 -0.191819748 -0.142872157 0.002167847 0.117995108 -0.002916935 -0.003029703 0.019396928 0.011244533 0.004796295 0.007325224 0.010494016 -0.007793905 0.002175764 -0.002684443 -0.001135355 0.006107720 0.031103161 -0.039723110 0.008797502 0.035023930 0.030268884 0.015926287 0.001038453 -0.012203410 0.000457864 0.004931322 0.012932420 0.002511160 0.012767916 -0.001419925 0.001066446 0.011052172 -0.001716857 -0.000638944 -0.019057966 -0.004271089 0.000480966 -0.018004062 0.006509802 0.001513715 0.003027263 0.000327808 -0.001587328 0.002426930 0.000219960 -0.001183914 -0.001103451 -0.002098154 -0.004315662 -0.001321963 -0.002978788 -0.001310593 0.001406348 0.001645542 0.000291779 -0.008427611 -0.005013756 -0.000046868 -0.006480997 0.006864935 0.001540533 0.013532040 -0.000088467 0.002290588 -0.002433428 0.002710855 -0.007464464 0.000350290 0.001904628 0.000281137 0.000108711 -0.002128018 -0.000013402 0.002000158 -0.000798108 0.000653355 0.002163709 0.000338342 0.000566331 0.001263406 0.004626961 -0.001096167 0.005011065 0.004055176 -0.002130747 0.000046261 -0.003690564 0.000425926 0.000881127 0.003713214 0.000946048 -0.001595029 -0.001317263 0.000404333 -0.001272819 0.001518922 0.000683398 0.001407340 -0.000261961 0.000719220 0.004302667 0.004606139 -0.004085637 0.002877749 -0.003676290 -0.000124604 -0.000534437 0.002327273 0.002630084 0.191819748 0.028031273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1581.06918360978 -1581.06919239152 -0.000008781744 -1581.06919187505 0.000000516471 -1581.06919248808 -0.000000613030 -1581.06919249718 -0.000000009099 -1581.06919251519 -0.000000018012 -1581.06919251782 -0.000000002625 -1581.06919251811 -0.000000000299 -1581.06919251805 0.000000000068 -1581.06919252 9 1.574465424493e+03 -9.124187701333e+03 3.258521365576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.292527 -18.842436 -18.838989 -18.774766 -18.755145 -18.753498 -10.012894 -10.005281 -10.000998 -9.999022 -9.997824 -9.969267 -9.966882 -9.962006 -9.958910 -9.947121 -9.945047 -9.943887 -9.941113 -9.941093 -9.939748 -9.937612 -9.937272 -9.936844 -9.929707 -9.928851 -9.884165 -7.884551 -5.903846 -5.902825 -5.901815 -1.028692 -1.025002 -0.962926 -0.939165 -0.864186 -0.829835 -0.819124 -0.815190 -0.765411 -0.737887 -0.736278 -0.718985 -0.715569 -0.690891 -0.682006 -0.656419 -0.628946 -0.625135 -0.618919 -0.585601 -0.559052 -0.549791 -0.541262 -0.537404 -0.536500 -0.525862 -0.474680 -0.471882 -0.463281 -0.462003 -0.456516 -0.452254 -0.447445 -0.428122 -0.426849 -0.423818 -0.422103 -0.412607 -0.406328 -0.403214 -0.397219 -0.377777 -0.372214 -0.368100 -0.362082 -0.360654 -0.358990 -0.353589 -0.349139 -0.342378 -0.338788 -0.332591 -0.318342 -0.316038 -0.312849 -0.287135 -0.270920 -0.268354 -0.259357 -0.255641 -0.242421 -0.236611 -0.234211 -0.225608 -0.222083 -0.218601 -0.211895 -0.098984 -0.075289 -0.073071 -0.067758 -0.066971 -0.059762 -0.042103 -0.017327 -0.007123 0.021243 0.030132 0.046215 0.059303 0.074302 0.081281 0.082278 0.088895 0.094719 0.103662 0.111914 0.115309 0.118670 0.119438 0.121799 0.129102 0.135335 0.138401 0.145433 0.149657 0.156406 0.163599 0.164722 0.172228 0.174861 0.181447 0.186365 0.188597 0.190888 0.201257 0.219587 0.223945 0.232748 0.237564 0.239122 0.241054 0.247773 0.251585 0.254791 0.257011 0.261005 0.261716 0.263399 0.273351 0.277336 0.290667 0.292487 0.299969 0.300578 0.307095 0.316179 0.324182 0.326153 0.328158 0.332974 0.333979 0.335924 0.338800 0.341865 0.345829 0.349313 0.354310 0.357395 0.362282 0.368100 0.373206 0.378614 0.381579 0.383099 0.387385 0.391368 0.396643 0.409053 0.413455 0.428835 0.432555 0.445027 0.451321 0.467422 0.475126 0.477920 0.486570 0.489032 0.500805 0.505205 0.512930 0.520923 0.524392 0.530354 0.534003 0.563317 0.571153 0.578832 0.586098 0.586701 0.591926 0.594692 0.613703 0.618685 0.625133 0.634006 0.636027 0.639428 0.648803 0.664550 0.666781 0.677833 0.686768 0.699133 0.707696 0.748396 0.766118 0.776550 0.792293 0.799100 0.814955 0.831310 0.836483 0.856990 0.860773 0.874432 0.890765 0.901125 0.910146 0.924248 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74101 1.22739 0.97802 1.00450 1.10853 0.74668 1.79688 1.79801 1.79689 0.20878 0.20968 0.20796 0.70209 0.70631 0.71040 0.42633 0.57442 0.30898 1.13251 0.85916 0.95234 0.93907 1.28132 1.14174 0.95065 0.42388 0.33665 0.21481 1.13229 0.85936 0.94494 0.90999 1.00963 1.15584 1.28046 0.19146 0.32327 0.45868 1.13229 0.85934 0.94333 0.91697 1.04715 1.11091 1.28657 0.22606 0.28685 0.46264 1.13289 0.85888 0.98041 1.02128 1.21905 1.23050 0.80082 0.48763 0.51086 0.27357 1.13287 0.85891 0.97836 1.01752 0.94631 1.22665 1.08528 0.35228 0.51728 0.42134 1.17437 0.81355 0.72184 0.71596 0.90512 0.89941 0.74118 0.02758 -0.00214 -0.02521 1.17425 0.81378 0.74755 0.35398 0.90679 0.89703 0.82258 -0.22752 -0.14988 0.22408 1.17426 0.81383 0.74502 0.35979 0.90426 0.89439 0.82906 -0.23903 -0.09197 0.18898 1.17418 0.81390 0.73993 0.36075 0.90002 0.90486 0.85147 -0.07931 -0.03256 0.20459 1.17440 0.81362 0.74104 0.68904 0.90670 0.84068 0.83288 -0.02775 0.04511 0.20453 1.17440 0.81362 0.73992 0.68709 0.87872 0.87141 0.83004 -0.02848 0.08506 0.17912 1.17441 0.81378 0.77101 0.35312 0.75017 0.96317 0.83108 0.06619 -0.05502 0.18528 1.17441 0.81377 0.77059 0.34297 0.74915 0.95161 0.84334 0.07692 -0.04904 0.16869 1.17440 0.81378 0.77118 0.34808 0.90302 0.81611 0.82681 -0.08458 0.07775 0.17346 1.17440 0.81377 0.76988 0.35308 0.94020 0.76653 0.83946 -0.08845 0.09116 0.18071 1.17435 0.81402 0.75322 0.55864 0.96515 0.89371 0.76433 0.18053 -0.01732 0.21508 1.17435 0.81401 0.75273 0.56802 0.96737 0.87844 0.77695 0.16938 0.01306 0.19076 1.17434 0.81405 0.75162 0.55776 0.92657 0.92848 0.77272 0.04356 0.15786 0.23518 1.17434 0.81405 0.75081 0.56396 0.93743 0.90328 0.78743 0.06229 0.14800 0.22524 1.17442 0.81418 0.74706 0.61578 0.91209 0.80506 0.86526 0.14835 0.10149 0.04110 1.17431 0.81409 0.74620 0.56665 0.89435 0.94756 0.79805 0.08946 0.12997 0.23920 1.17431 0.81409 0.74599 0.56126 0.89963 0.93876 0.80185 0.11516 0.10293 0.24156 1.17442 0.81412 0.75649 0.55446 0.91921 0.93164 0.75219 -0.00759 0.08247 0.23206 1.17442 0.81412 0.75636 0.55678 0.91171 0.92005 0.77085 -0.03845 0.12567 0.21708 1.17441 0.81413 0.75578 0.55033 0.93839 0.90720 0.75677 0.13118 -0.06705 0.22964 1.17422 0.81434 0.72586 0.69165 0.94071 0.92454 0.85287 0.23808 0.20660 0.11598 0.50712 0.20417 0.50676 0.20210 0.50998 0.22257 0.50981 0.22154 0.51547 0.27353 0.51643 0.27301 0.51025 0.22455 0.51027 0.22471 0.51331 0.23888 0.51314 0.23839 0.51432 0.24530 0.50769 0.28979 0.50892 0.26579 0.50655 0.24208 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 S O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.747138 -0.232136 -0.265917 -0.272115 -0.515892 -0.536816 0.028336 0.437350 0.421416 0.162173 -0.220259 -0.230913 0.146821 0.157587 0.180001 0.159251 -0.301714 -0.305088 -0.362147 -0.366828 -0.224777 -0.399828 -0.395535 -0.209463 -0.208586 -0.190794 -0.684849 0.288708 0.291142 0.267447 0.268651 0.211001 0.210557 0.265200 0.265027 0.247815 0.248472 0.240375 0.202522 0.225292 0.251371 0.00000 2.34402472e+00 7.77963331e-02 1.02135758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9579 0.1977 2.5960 6.5019 -170.3240 -133.9486 -169.7668 4.8444 -4.5420 0.8229 -12.3109 24.0646 -11.7537 4.8444 -4.5420 0.8229 224.4913 -23.9458 6.5506 -28.9462 -41.7252 38.5725 46.6689 7.5181 41.1627 -10.7800 -5275.7257 -3411.7753 -1610.7450 106.6783 -47.3790 72.8144 61.1604 -214.6563 -34.7437 -1347.8393 -1236.8239 -936.4937 7.4089 -87.1767 31.0049 0 -1581.0691925 7.271E-9 1.908E-5 -9.1528387,17.8914065,-8.7385678,3.601695,-3.3768755,0.6117876 C01 [X(C21H14O5S1)] 2.3440247 0.0777963 1.0213576 @ -0.000070027 0.000005169 0.000005154 0.000008808 0.000002072 0.000039452 0.000004213 -0.000002524 0.000006633 -0.000001658 0.000002451 -0.000004491 0.000004137 0.000007112 -0.000033691 0.000032953 -0.000007179 -0.000012047 0.000010932 0.000002732 -0.000026223 -0.000025034 0.000034998 -0.000007351 -0.000026018 -0.000038003 -0.000024903 -0.000004455 -0.000003453 -0.000001662 0.000023675 -0.000108443 0.000028788 0.000042494 0.000088544 0.000039759 0.000008608 -0.000000319 -0.000000333 0.000009619 0.000002645 0.000004870 -0.000005630 0.000009244 0.000002350 -0.000004682 -0.000003001 -0.000002350 -0.000005316 0.000040299 0.000002406 -0.000016351 -0.000040225 -0.000008348 0.000000197 0.000001089 0.000001756 -0.000004542 0.000000947 -0.000003960 -0.000000100 0.000004298 -0.000012468 0.000008247 0.000003506 0.000000043 0.000005547 0.000001694 0.000000671 0.000008924 -0.000006853 0.000006063 0.000006858 0.000005025 0.000000377 -0.000002820 0.000001490 -0.000001949 0.000017608 0.000012208 0.000009953 0.000003733 -0.000008191 0.000000355 0.000002310 0.000005664 -0.000001695 -0.000001339 0.000000340 0.000002342 -0.000005620 0.000000907 -0.000002643 -0.000003257 -0.000002455 -0.000001531 -0.000007292 -0.000002488 0.000000423 0.000000797 0.000004488 0.000000803 -0.000002623 0.000001010 -0.000002514 0.000004143 -0.000002313 0.000003747 -0.000001114 0.000000724 -0.000001035 0.000001453 0.000002975 -0.000001010 -0.000007729 -0.000009170 -0.000008253 -0.000005642 -0.000003225 0.000000275 -0.000004008 -0.000003786 0.000002241 364.2866999999997 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291324 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H14O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2866999999997 0 1 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32356.inp" -scrdir="/scratch/" chk=000291324-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291324 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000045 0.022778 0.006226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.655151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2710.1317778282 306 716 306 98 98 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 41 41 41 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 0 364.2866999999997 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518438 0.000000 5.326429 3.489195 0.000000 5.330126 3.720366 4.901876 0.000000 1.631495 3.443877 5.975441 5.963163 0.000000 1.637303 5.131809 6.482882 6.482990 2.797826 0.000000 3.203929 1.516590 2.931753 2.945042 3.822316 4.617990 0.000000 2.853867 2.339676 2.475412 4.333191 3.684754 4.067108 1.521733 0.000000 2.854381 2.497194 4.330111 2.477205 3.660543 4.072242 1.523618 2.576923 0.000000 4.659485 2.485155 2.456310 2.457175 5.329976 5.960551 1.513107 2.484677 2.481697 0.000000 1.890003 3.140977 3.713423 5.295044 2.903661 2.867136 2.587929 1.407873 3.077890 3.808426 0.000000 1.889260 3.283504 5.290154 3.714400 2.877546 2.867446 2.590226 3.073251 1.409599 3.805344 2.900645 0.000000 4.149726 3.174298 1.408737 5.102602 4.892307 5.207785 2.543303 1.417077 3.827840 2.809701 2.393608 4.465876 0.000000 4.151542 3.420288 5.099617 1.408557 4.872545 5.206881 2.553837 3.826628 1.419754 2.807312 4.468189 2.394172 4.903644 0.000000 5.523535 3.253249 1.409051 3.718148 6.181843 6.771056 2.548995 2.849399 3.785663 1.414784 4.246959 5.001892 2.416759 4.203449 0.000000 5.526518 3.377467 3.714554 1.413584 6.177473 6.772349 2.556616 3.787267 2.851186 1.413258 5.005315 4.248231 4.203629 2.418962 2.411210 0.000000 2.807399 4.343449 4.227866 6.624050 3.672549 3.194912 3.892058 2.485330 4.457363 4.949962 1.400712 4.164273 2.821446 5.827503 5.093928 6.224861 0.000000 2.805839 4.541268 6.614643 4.226462 3.646309 3.185917 3.895424 4.446843 2.487315 4.943713 4.157979 1.400244 5.819562 2.820325 6.217935 5.092861 5.293253 0.000000 4.663864 4.353715 2.388734 6.473108 5.402299 5.429391 3.854583 2.472998 5.016241 4.209731 2.777830 5.396802 1.411663 6.179820 3.664542 5.588700 2.448782 6.709242 0.000000 4.665209 4.631728 6.466998 2.387539 5.380012 5.423301 3.865147 5.010404 2.477200 4.205763 5.394961 2.778931 6.175675 1.411968 5.586073 3.665600 6.713233 2.448285 7.376446 0.000000 4.447675 1.482546 4.645610 3.475718 4.107557 6.051307 2.557602 3.745549 2.979141 3.129247 4.500310 3.813047 4.576257 3.373649 4.066653 3.444950 5.757531 4.780674 5.808370 4.409707 0.000000 6.905919 4.439456 2.398934 4.220877 7.544567 8.134237 3.847714 4.251528 4.940605 2.471018 5.642092 6.240920 3.673221 5.054299 1.406948 2.810038 6.428453 7.367055 4.748161 6.376081 4.974294 0.000000 6.909442 4.534774 4.220373 2.402064 7.542047 8.136219 3.854660 4.943226 4.254357 2.472696 6.245111 5.644019 5.056416 3.675531 2.814192 1.407319 7.375014 6.427468 6.380582 4.748806 4.471954 2.458505 0.000000 4.131159 4.831401 3.689904 7.123684 4.896440 4.582170 4.377524 2.858658 5.265189 5.096411 2.411083 5.270836 2.438250 6.563546 4.840708 6.457814 1.415882 6.483486 1.407837 7.602451 6.311553 6.033136 7.418985 0.000000 4.131564 5.089862 7.115665 3.688886 4.871726 4.572821 4.385827 5.256318 2.863188 5.091487 5.266150 2.412480 6.556947 2.438405 6.453068 4.841059 6.484795 1.416415 7.599895 1.407668 5.018985 7.412698 6.033080 7.564086 0.000000 7.493043 4.949276 3.691675 3.693580 8.124891 8.730163 4.341635 5.112824 5.113104 2.839283 6.497492 6.496566 4.827715 4.828084 2.424712 2.422235 7.448781 7.444568 6.014487 6.012958 5.119684 1.412653 1.412212 7.223888 7.221070 0.000000 5.171552 2.401997 5.488236 4.970160 4.365375 6.781415 3.828700 4.701105 4.360874 4.459260 5.274746 4.948814 5.392421 4.856124 5.139551 4.874134 6.358522 5.878868 6.443582 5.778988 1.528373 5.985217 5.755955 6.871755 6.238126 6.233501 0.000000 2.892876 5.139600 5.321828 7.399254 3.681718 2.783055 4.757445 3.463273 5.090853 5.921318 2.169808 4.510213 3.915078 6.461565 6.160194 7.138745 1.094017 5.447475 3.450976 7.184261 6.477252 7.504981 8.343140 2.199608 6.748014 8.490411 6.995982 0.000000 2.888692 5.312499 7.386174 5.320430 3.658896 2.765208 4.758477 5.076289 3.464383 5.913428 4.498578 2.168285 6.449012 3.913994 7.128704 6.158015 5.440655 1.094180 7.174365 3.450817 5.616906 8.332191 7.502628 6.740048 2.200322 8.483953 6.562665 5.373046 0.000000 5.756501 5.152295 2.566939 7.158970 6.446334 6.494357 4.702803 3.447556 5.948929 4.792282 3.870861 6.434722 2.160716 7.024123 3.949560 6.129059 3.449984 7.749773 1.093460 8.267235 6.555045 4.775031 6.723876 2.189143 8.580815 6.134099 7.128880 4.373428 8.243830 0.000000 5.758283 5.447002 7.151016 2.564467 6.426731 6.486619 4.714022 5.942005 3.451225 4.787245 6.431661 3.872060 7.018039 2.160666 6.125210 3.949245 7.751925 3.450048 8.264873 1.093559 5.039577 6.717605 4.773565 8.581060 2.189384 6.130624 6.394977 8.252102 4.374071 9.100853 0.000000 4.168164 2.131354 5.374608 3.237454 3.852790 5.674950 2.818868 4.091704 2.631074 3.557514 4.645458 3.256504 5.153810 2.845491 4.728769 3.648735 5.978233 3.978528 6.383665 3.613082 1.108408 5.669392 4.788828 6.732555 4.115081 5.670202 2.182885 6.580640 4.809657 7.226969 4.255990 0.000000 5.302573 2.132689 4.536772 3.024453 5.150305 6.875423 2.837000 4.161023 3.339204 2.830864 5.153496 4.438885 4.788325 3.381724 3.691188 2.828206 6.415212 5.363537 6.111662 4.488880 1.109724 4.332444 3.612377 6.815331 5.368047 4.270250 2.193386 7.230716 6.304497 6.742638 4.928992 1.805675 0.000000 7.636545 5.211230 2.599288 5.312509 8.261105 8.825311 4.707743 4.855067 5.903700 3.449928 6.198909 7.149098 3.989103 6.113667 2.164958 3.902313 6.796831 8.324632 4.809081 7.442435 5.837261 1.092861 3.457332 6.181356 8.442182 2.195763 6.700530 7.887530 9.252968 4.585294 7.798014 6.615389 5.228350 0.000000 7.640858 5.354766 5.311927 2.602291 8.255874 8.827013 4.716889 5.906125 4.858730 3.451378 7.153379 6.201772 6.115577 3.992212 3.906427 2.166425 8.332954 6.797313 7.446995 4.811107 5.061859 3.457942 1.092867 8.448758 6.182770 2.196269 6.332757 9.264846 7.887080 7.804555 4.585436 5.230893 4.141379 4.377011 0.000000 4.984091 5.876198 4.558396 8.202997 5.686874 5.201990 5.471509 3.952858 6.334124 6.152745 3.408616 6.256514 3.429826 7.634413 5.795354 7.514770 2.178744 7.409702 2.170588 8.639102 7.353206 6.905537 8.428178 1.094227 8.536798 8.149885 7.823973 2.539493 7.570411 2.525507 9.623909 7.786476 7.870344 6.933797 9.467022 0.000000 4.983967 6.146363 8.193060 4.557323 5.663006 5.188664 5.479995 6.323091 3.957416 6.147105 6.249326 3.409857 7.625352 3.430202 7.508742 5.795330 7.407860 2.179667 8.633570 2.170753 5.982106 8.420473 6.904713 8.533569 1.094254 8.145986 7.134569 7.575513 2.540940 9.620789 2.526339 5.012166 6.317758 9.458713 6.934732 9.472665 0.000000 8.586902 5.983929 4.567420 4.570296 9.207427 9.810870 5.434216 6.176604 6.177679 3.933669 7.564512 7.564313 5.793290 5.794871 3.417338 3.415756 8.471157 8.467979 6.900146 6.900170 6.063393 2.171450 2.171299 8.162301 8.160853 1.094468 7.095709 9.523663 9.518093 6.899607 6.897862 6.625899 5.138214 2.528894 2.530250 9.042955 9.040516 0.000000 6.021296 3.379531 6.433369 5.291013 5.152660 7.594871 4.695854 5.711746 5.031056 5.194700 6.293120 5.615599 6.429107 5.277303 5.937099 5.354296 7.417947 6.367940 7.523476 6.040793 2.172406 6.641254 6.116805 7.967256 6.548498 6.694644 1.105490 8.024786 7.057220 8.193800 6.514482 2.523403 2.546673 7.387103 6.531352 8.925936 7.347673 7.473338 0.000000 5.724853 2.659044 5.146277 5.471233 4.970559 7.349227 4.110485 4.799302 4.959540 4.546593 5.489371 5.660555 5.207438 5.521749 4.924915 5.094842 6.440676 6.722369 6.178112 6.587667 2.179328 5.665387 5.818144 6.736774 7.125308 6.048476 1.103469 7.157402 7.421648 6.725620 7.196297 3.102373 2.535586 6.236156 6.481849 7.636303 8.071853 6.847306 1.793907 0.000000 4.673152 2.631723 5.863159 5.575083 3.598229 6.221187 4.069243 4.706065 4.491676 5.002612 4.984840 4.771859 5.509592 5.194279 5.711942 5.569347 5.974264 5.667379 6.411127 6.014518 2.169953 6.713217 6.591348 6.618706 6.227272 7.080912 1.103095 6.471824 6.192485 7.174493 6.744988 2.522023 3.103289 7.406543 7.208726 7.515979 7.091223 7.999917 1.795554 1.790700 0.000000 C21H14O5S 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 0 364.2866999999997 AuxInfo=1/0/N:27,21,26,24,25,22,23,19,20,17,18,15,16,13,14,11,12,10,8,9,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:41SOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s7;s7;s1s8;s1s9;s3s8;s4s9;s3s10;s4s10;s11;s12;s13;s14;s2;s15;s16;s17s19;s18s20;s22s23;s21;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2524489 0.1992961 0.1452654 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= 18915 NPrTT= 97628 LenC2= 16681 LenP2D= 52686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 299 299 299 299 299 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1580.36490299984 -1580.39580906856 -0.030906068719 -1580.34825507646 0.047553992099 -1578.59452382042 1.753731256036 -1578.59469278157 -0.000168961144 -1579.22057187662 -0.625879095049 -1579.51091201955 -0.290340142932 -1569.96640907581 9.544502943741 -1580.41220849190 -10.445799416094 -1580.72067533753 -0.308466845628 -1580.55678133634 0.163894001189 -1580.98479589793 -0.428014561587 -1581.04406124631 -0.059265348387 -1581.06330639719 -0.019245150879 -1581.06900171853 -0.005695321341 -1581.06925763777 -0.000255919238 -1581.06928126327 -0.000023625502 -1581.06928676593 -0.000005502654 -1581.06928767252 -0.000000906592 -1581.06928785059 -0.000000178066 -1581.06928786971 -0.000000019119 -1581.06928787089 -0.000000001188 -1581.06928787102 -0.000000000127 -1581.06928787113 -0.000000000114 -1581.06928787 24 1.574464822923e+03 -9.124186871613e+03 3.258520982990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 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= 800000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 7.89D+02 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.99D+02 6.18D+00. 123 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.58D+00 1.44D-01. 123 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.66D-03 6.92D-03. 107 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.63D-07 5.04D-05. 27 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.39D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 9.57D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.563 0.201 303.277 -0.166 6.597 164.553 686.027 -2.315 616.999 4.704 22.968 331.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11451.200S 2018-04-11T10:30:03.000+02:00 -88.29253 -18.84245 -18.83899 -18.77477 -18.75515 -18.75351 -10.01290 -10.00528 -10.00100 -9.99904 -9.99783 -9.96928 -9.96688 -9.96202 -9.95892 -9.94714 -9.94504 -9.94389 -9.94111 -9.94109 -9.93975 -9.93761 -9.93728 -9.93685 -9.92971 -9.92886 -9.88416 -7.88455 -5.90385 -5.90283 -5.90182 -1.02870 -1.02501 -0.96293 -0.93916 -0.86419 -0.82984 -0.81912 -0.81520 -0.76541 -0.73789 -0.73628 -0.71898 -0.71557 -0.69089 -0.68200 -0.65642 -0.62895 -0.62514 -0.61892 -0.58560 -0.55905 -0.54980 -0.54126 -0.53740 -0.53650 -0.52586 -0.47468 -0.47188 -0.46328 -0.46200 -0.45652 -0.45226 -0.44745 -0.42812 -0.42685 -0.42382 -0.42210 -0.41261 -0.40633 -0.40321 -0.39722 -0.37778 -0.37222 -0.36810 -0.36208 -0.36066 -0.35899 -0.35359 -0.34914 -0.34238 -0.33879 -0.33259 -0.31835 -0.31604 -0.31285 -0.28714 -0.27092 -0.26836 -0.25936 -0.25565 -0.24242 -0.23661 -0.23421 -0.22561 -0.22209 -0.21860 -0.21190 -0.09898 -0.07529 -0.07308 -0.06776 -0.06697 -0.05977 -0.04211 -0.01733 -0.00712 0.02123 0.03012 0.04620 0.05929 0.07430 0.08128 0.08227 0.08889 0.09470 0.10366 0.11191 0.11530 0.11866 0.11944 0.12180 0.12910 0.13533 0.13839 0.14542 0.14966 0.15640 0.16359 0.16471 0.17222 0.17485 0.18143 0.18636 0.18859 0.19088 0.20125 0.21958 0.22395 0.23273 0.23755 0.23910 0.24103 0.24774 0.25157 0.25475 0.25700 0.26097 0.26170 0.26339 0.27333 0.27729 0.29069 0.29246 0.29993 0.30054 0.30708 0.31617 0.32418 0.32614 0.32815 0.33295 0.33396 0.33592 0.33881 0.34185 0.34583 0.34930 0.35428 0.35738 0.36227 0.36809 0.37320 0.37859 0.38162 0.38309 0.38738 0.39138 0.39661 0.40900 0.41343 0.42881 0.43252 0.44500 0.45130 0.46741 0.47509 0.47791 0.48653 0.48902 0.50080 0.50519 0.51294 0.52091 0.52438 0.53033 0.53397 0.56331 0.57115 0.57882 0.58607 0.58669 0.59192 0.59468 0.61368 0.61866 0.62511 0.63397 0.63597 0.63939 0.64882 0.66454 0.66675 0.67778 0.68675 0.69911 0.70767 0.74837 0.76614 0.77654 0.79228 0.79909 0.81494 0.83129 0.83648 0.85699 0.86080 0.87440 0.89075 0.90111 0.91016 0.92424 0.92624 0.93065 0.93520 0.94004 0.94485 0.95037 0.95783 0.97233 0.98801 0.99513 1.00914 1.01171 1.04188 1.05989 1.08135 1.08578 1.09073 1.10152 1.10624 1.12058 1.12968 1.13787 1.14704 1.15300 1.15974 1.17181 1.20895 1.22103 1.23914 1.25372 1.25949 1.29223 1.29261 1.31253 1.40753 1.42397 1.43955 1.44909 1.46089 1.54787 1.75254 1.78392 1.82877 5.09965 5.15371 5.19000 7.53673 22.23635 22.36475 22.37396 22.50452 22.51580 22.52916 22.53613 22.55617 22.56148 22.58850 22.63273 22.63690 22.63996 22.65253 22.65837 22.67959 22.68649 22.74995 22.76834 22.77554 22.78023 41.42913 41.45290 41.52294 41.54382 41.57937 191.80634 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 S O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.747170 -0.231996 -0.265882 -0.272008 -0.515853 -0.536784 0.027685 0.437296 0.421707 0.162323 -0.220254 -0.230925 0.146871 0.157465 0.179891 0.159097 -0.301582 -0.305117 -0.362187 -0.366806 -0.224753 -0.399804 -0.395501 -0.209454 -0.208556 -0.190745 -0.684836 0.288683 0.291170 0.267441 0.268632 0.211036 0.210563 0.265197 0.265008 0.247811 0.248460 0.240367 0.202522 0.225284 0.251362 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 S O O O O O C C C C C C C C C C C C C C C C C C C C C 0.747170 -0.231996 -0.265882 -0.272008 -0.515853 -0.536784 0.027685 0.437296 0.421707 0.162323 -0.220254 -0.230925 0.146871 0.157465 0.179891 0.159097 -0.012899 -0.013946 -0.094746 -0.098174 0.196845 -0.134607 -0.130492 0.038357 0.039904 0.049623 -0.005668 0.00000 2.40397385e+00 -2.87681634e-01 -8.26056152e-01 3.30562949e+02 2.00742907e-01 3.03276944e+02 -1.65706544e-01 6.59660083e+00 1.64552572e+02 -3.4259 -0.0011 0.0006 0.0011 5.0050 6.4415 40.9799 53.4238 69.3800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9588 53.4212 69.3742 82.6150 86.0657 86.9360 116.2281 130.0058 177.3992 192.8496 209.9904 214.2156 231.5662 236.7621 245.3045 256.5495 266.5214 282.5521 298.7436 333.4641 341.7915 357.3380 364.8751 380.3695 402.2259 452.8270 461.9415 472.2402 484.4928 525.0449 528.3077 546.7619 565.8722 573.0346 574.9197 584.7217 606.7738 628.6367 644.1812 672.7890 694.0083 720.4527 727.7973 735.4661 746.4061 789.0721 795.5647 798.2760 800.8764 826.8006 831.9065 840.1728 881.9106 882.6792 891.1730 907.3205 908.3536 917.8379 919.4827 930.8359 970.5206 982.2516 982.6496 993.1629 1025.0474 1057.8943 1061.1195 1068.4706 1112.8733 1118.6710 1126.1161 1134.9492 1158.7280 1168.0847 1175.0684 1185.7784 1211.6980 1216.4917 1229.2856 1255.0115 1259.5233 1276.7799 1281.0322 1357.5799 1379.3082 1390.6424 1393.4494 1402.8100 1419.8546 1439.0933 1442.1549 1447.2028 1458.1595 1459.5269 1462.7063 1480.0053 1490.8373 1555.7611 1573.8543 1597.7362 1612.0969 1614.3245 1636.9743 2956.7813 2994.7075 3016.7561 3092.3325 3107.3036 3152.5866 3153.1321 3153.3284 3165.8920 3167.1924 3175.6882 3180.4598 3181.2542 3185.6934 5.3367 4.1831 4.5956 3.0561 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