Gaussian 09 GINC-KIMIK2033 CBGUSER 000237928 EM64L-G09RevD.01 9-Jan-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 264.2189999999998 0 1 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14538.inp" -scrdir="/scratch/" chk=000237928.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 000237928 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 18 18 18 9 15 6 6 15 19 17 19 12 19 30 31 9 10 11 20 21 13 22 14 23 13 14 24 25 16 17 26 18 27 28 29 1.8217 1.758 1.2208 1.2208 1.3544 1.3931 1.3606 1.3901 1.477 1.3757 1.0056 1.0073 1.4899 1.4068 1.4068 1.1107 1.1107 1.393 1.0913 1.393 1.0913 1.4041 1.4041 1.0959 1.0959 1.3962 1.4135 1.0847 1.4895 1.1037 1.1005 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 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 9 15 17 2 2 3 19 19 30 9 9 10 1 1 1 8 8 20 8 8 13 8 8 14 6 6 13 10 10 12 11 11 12 1 1 4 15 15 17 5 5 16 17 17 17 27 27 28 4 4 5 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 15 19 19 3 12 12 30 31 31 10 11 11 8 20 21 20 21 21 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 4 16 16 17 26 26 16 18 18 27 28 29 28 29 29 5 7 7 104.2619 115.3778 117.0422 124.6809 117.6595 117.6596 120.599 120.2497 119.1509 120.0799 120.0801 119.8399 104.592 110.2832 110.2835 113.3445 113.3446 105.0832 120.2974 120.0163 119.6851 120.2974 120.0165 119.6848 119.4541 119.4542 121.0917 119.2364 121.0042 119.7594 119.2364 121.004 119.7596 117.3035 118.6238 124.0727 117.1114 122.1176 120.771 121.6995 117.0597 121.2408 112.211 111.2455 111.2526 107.1749 107.1797 107.5269 124.6965 117.7598 117.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 19 19 15 15 19 19 17 17 2 2 3 3 30 30 31 31 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 22 22 8 8 23 23 6 6 14 14 6 6 13 13 1 1 4 4 15 15 26 26 5 5 5 16 16 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 9 9 9 15 15 15 15 19 19 17 17 19 19 12 12 12 12 19 19 19 19 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 8 20 21 4 16 1 16 5 7 16 18 4 7 13 14 13 14 4 5 4 5 1 20 21 1 20 21 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 17 26 17 26 5 18 5 18 27 28 29 27 28 29 179.9929 57.8016 -57.8155 0.0102 -179.9937 -179.9974 0.0067 -0.0184 179.9646 -0.0061 -179.9995 0.0183 -179.9648 0.105 -179.9643 -179.9771 -0.0464 0.1148 -179.901 179.908 -0.1077 90.0337 -149.8002 -30.1329 -90.0269 30.1393 149.8065 179.7615 -0.6341 -0.1781 179.4264 -179.7621 0.6337 0.1775 -179.4267 -0.0259 179.9477 -179.6317 0.3419 0.0271 -179.9453 179.6326 -0.3397 -179.8356 0.1904 0.2349 -179.7391 179.835 -0.1923 -0.2355 179.7373 -179.9919 0.0066 0.0039 -179.9976 -0.0042 179.9889 179.9972 -0.0096 -0.0924 119.9714 -120.1673 179.9141 -60.0221 59.8393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8182 LenP2D= 26001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.58D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00673 0.00900 0.00905 0.00925 0.01504 0.01554 0.01658 0.01836 0.01894 0.01926 0.02005 0.02013 0.02013 0.02017 0.02059 0.02063 0.02069 0.02097 0.02101 0.02126 0.02126 0.02171 0.05845 0.06362 0.07358 0.07436 0.09882 0.10395 0.13770 0.15423 0.15854 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16027 0.16106 0.16733 0.20354 0.22000 0.22771 0.23561 0.23945 0.24965 0.24990 0.25000 0.25000 0.25000 0.25000 0.25050 0.25089 0.25219 0.28137 0.31894 0.32504 0.32522 0.32848 0.33301 0.33464 0.33629 0.33711 0.34144 0.34188 0.34658 0.34660 0.35427 0.36292 0.41242 0.41529 0.41745 0.44193 0.44718 0.44851 0.45640 0.46440 0.46653 0.46764 0.47351 0.47452 0.50779 0.51155 0.53871 0.76805 0.95010 RFO step: Lambda=-1.64488342D-06. 1 2 3 0.00157571 0.00000111 0.00000000 0.00000057 0.00000027 0.00000027 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 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 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 3.61580 3.45584 2.44186 2.44186 2.56270 2.60015 2.58654 2.59689 2.80399 2.59714 1.91975 1.92064 2.84921 2.68494 2.68494 2.07889 2.07889 2.66030 2.06997 2.66030 2.06997 2.66835 2.66835 2.06518 2.06518 2.67534 2.68071 2.06413 2.85810 2.07942 2.08903 2.08900 1.74421 2.02218 2.03294 2.16371 2.05974 2.05974 2.08774 2.07230 2.12315 2.10330 2.10331 2.07657 1.89827 1.85786 1.85787 1.97206 1.97206 1.89878 2.11143 2.08344 2.08831 2.11143 2.08344 2.08831 2.07617 2.07616 2.13086 2.06803 2.12998 2.08517 2.06803 2.12998 2.08517 2.07256 2.06582 2.14480 2.04176 2.12623 2.11520 2.12286 2.04156 2.11876 1.91459 1.93687 1.93698 1.90101 1.90117 1.87222 2.20182 2.04214 2.03922 -3.14154 1.01179 -1.01168 0.00000 -3.14157 -3.14156 0.00000 -0.00005 -3.14151 0.00001 -3.14148 0.00004 3.14151 -0.00122 3.14148 -3.14152 0.00117 -0.00004 -3.14152 3.14151 0.00003 1.56992 -2.65435 -0.48900 -1.56995 0.48897 2.65432 3.13637 -0.00684 -0.00692 3.13305 -3.13637 0.00685 0.00692 -3.13305 0.00257 -3.13869 -3.13739 0.00453 -0.00258 3.13868 3.13739 -0.00454 -3.13851 0.00276 0.00194 -3.13997 3.13852 -0.00275 -0.00194 3.13998 -3.14158 0.00000 0.00004 -3.14156 -0.00004 3.14144 3.14156 -0.00015 -0.00182 2.09961 -2.10352 3.13988 -1.04188 1.03818 0.00022 -0.00022 -0.00039 -0.00039 0.00021 0.00018 0.00006 -0.00016 -0.00016 -0.00017 0.00008 0.00008 0.00002 0.00012 0.00012 0.00002 0.00002 -0.00013 0.00001 -0.00013 0.00001 0.00012 0.00012 0.00007 0.00007 0.00013 0.00005 0.00003 -0.00012 0.00005 0.00005 0.00005 0.00006 0.00001 0.00001 0.00011 -0.00005 -0.00005 0.00003 0.00007 -0.00010 0.00003 0.00003 -0.00006 -0.00012 0.00003 0.00002 0.00007 0.00007 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00009 0.00009 -0.00018 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00010 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00083 -0.00008 0.00007 0.00007 -0.00017 0.00003 0.00008 0.00000 -0.00051 -0.00015 0.00002 0.00000 -0.00031 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00018 0.00018 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00044 -0.00008 0.00010 -0.00030 0.00015 0.00015 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00006 -0.00035 -0.00022 -0.00022 0.00032 0.00032 0.00008 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00020 0.00020 -0.00039 0.00022 -0.00005 -0.00017 0.00022 -0.00005 -0.00017 -0.00011 -0.00014 0.00025 -0.00015 0.00009 0.00006 -0.00003 0.00003 0.00000 0.00003 0.00006 0.00006 -0.00010 -0.00010 0.00003 -0.00008 -0.00003 0.00011 0.00001 -0.00005 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00005 -0.00007 0.00007 0.00005 -0.00003 0.00000 0.00000 0.00003 -0.00015 -0.00046 0.00016 0.00014 -0.00016 0.00045 0.00007 0.00009 -0.00022 -0.00019 -0.00007 -0.00009 0.00022 0.00020 0.00008 0.00010 0.00005 0.00007 -0.00008 -0.00010 -0.00005 -0.00008 0.00005 0.00003 0.00006 0.00004 -0.00005 -0.00002 -0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00005 -0.00001 -0.00007 0.00005 0.00048 -0.00090 -0.00064 -0.00064 0.00047 0.00047 0.00005 -0.00034 -0.00048 -0.00027 0.00013 0.00014 0.00007 0.00023 0.00023 0.00007 0.00007 -0.00035 0.00003 -0.00035 0.00003 0.00019 0.00019 0.00025 0.00025 0.00025 0.00011 0.00006 -0.00043 0.00018 0.00013 0.00013 0.00062 0.00014 -0.00011 0.00064 -0.00032 -0.00032 0.00024 0.00049 -0.00072 0.00011 0.00011 -0.00022 -0.00054 0.00013 0.00012 0.00045 0.00045 -0.00064 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 0.00033 0.00032 -0.00065 0.00044 -0.00042 -0.00002 0.00044 -0.00042 -0.00002 0.00044 0.00000 -0.00044 0.00013 -0.00007 -0.00006 0.00020 -0.00002 -0.00018 0.00021 0.00027 0.00027 -0.00036 -0.00036 -0.00006 0.00008 -0.00007 -0.00002 0.00006 -0.00025 0.00037 0.00003 -0.00001 -0.00006 -0.00002 0.00014 -0.00029 0.00006 0.00007 -0.00016 0.00027 0.00071 0.00100 -0.00097 -0.00069 0.00016 -0.00022 0.00022 -0.00017 -0.00011 -0.00003 -0.00018 0.00008 0.00016 0.00001 0.00050 0.00047 0.00031 0.00028 -0.00050 -0.00047 -0.00031 -0.00029 -0.00008 -0.00005 -0.00005 -0.00002 0.00008 0.00005 0.00005 0.00003 0.00012 0.00010 -0.00017 -0.00020 -0.00012 -0.00010 0.00017 0.00019 -0.00002 0.00001 -0.00006 -0.00004 0.00004 0.00004 0.00002 0.00001 -0.00006 -0.00020 0.00008 -0.00005 -0.00020 0.00008 0.00131 -0.00098 -0.00057 -0.00057 0.00030 0.00050 0.00013 -0.00034 -0.00099 -0.00042 0.00015 0.00014 -0.00024 0.00026 0.00026 0.00008 0.00008 -0.00038 0.00002 -0.00038 0.00002 0.00037 0.00037 0.00024 0.00024 0.00025 0.00008 0.00006 -0.00047 0.00015 0.00014 0.00014 0.00019 0.00006 -0.00001 0.00034 -0.00017 -0.00017 0.00026 0.00049 -0.00075 0.00014 0.00014 -0.00028 -0.00089 -0.00009 -0.00010 0.00077 0.00077 -0.00057 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 0.00052 0.00052 -0.00104 0.00066 -0.00048 -0.00019 0.00066 -0.00048 -0.00019 0.00033 -0.00014 -0.00019 -0.00002 0.00002 0.00000 0.00016 0.00001 -0.00017 0.00024 0.00033 0.00033 -0.00046 -0.00045 -0.00002 0.00000 -0.00010 0.00010 0.00007 -0.00030 0.00044 0.00002 -0.00002 -0.00006 -0.00002 0.00014 -0.00026 0.00006 0.00007 -0.00015 0.00024 0.00066 0.00093 -0.00090 -0.00064 0.00013 -0.00023 0.00022 -0.00014 -0.00026 -0.00049 -0.00002 0.00022 -0.00001 0.00046 0.00056 0.00056 0.00009 0.00009 -0.00056 -0.00056 -0.00009 -0.00009 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00017 0.00012 -0.00010 -0.00015 -0.00017 -0.00012 0.00010 0.00015 -0.00002 0.00000 -0.00006 -0.00004 0.00004 0.00003 0.00002 0.00001 -0.00007 -0.00028 0.00013 -0.00006 -0.00027 0.00014 3.61711 3.45486 2.44128 2.44128 2.56300 2.60065 2.58667 2.59655 2.80299 2.59672 1.91990 1.92078 2.84897 2.68519 2.68519 2.07897 2.07897 2.65992 2.07000 2.65992 2.07000 2.66872 2.66872 2.06542 2.06542 2.67560 2.68079 2.06419 2.85763 2.07958 2.08917 2.08914 1.74440 2.02224 2.03293 2.16405 2.05957 2.05957 2.08800 2.07279 2.12240 2.10344 2.10345 2.07629 1.89738 1.85777 1.85777 1.97283 1.97283 1.89822 2.11143 2.08361 2.08815 2.11142 2.08361 2.08815 2.07669 2.07668 2.12982 2.06869 2.12950 2.08499 2.06870 2.12950 2.08499 2.07289 2.06568 2.14461 2.04174 2.12624 2.11520 2.12303 2.04157 2.11858 1.91483 1.93720 1.93731 1.90055 1.90072 1.87219 2.20182 2.04204 2.03932 -3.14147 1.01149 -1.01124 0.00002 -3.14158 3.14156 -0.00002 0.00009 3.14141 0.00006 -3.14141 -0.00011 -3.14144 -0.00056 -3.14078 3.14076 0.00053 0.00009 3.14144 -3.14146 -0.00011 1.56967 -2.65484 -0.48901 -1.56972 0.48896 2.65478 3.13694 -0.00628 -0.00683 3.13314 -3.13693 0.00628 0.00683 -3.13314 0.00257 -3.13864 -3.13739 0.00459 -0.00258 3.13863 3.13738 -0.00459 -3.13834 0.00288 0.00184 -3.14013 3.13834 -0.00288 -0.00184 3.14013 3.14158 0.00000 -0.00002 3.14158 0.00000 3.14147 3.14158 -0.00014 -0.00189 2.09933 -2.10340 3.13982 -1.04214 1.03831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000080 0.005693 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630376e-06 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 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 18 18 18 9 15 6 6 15 19 17 19 12 19 30 31 9 10 11 20 21 13 22 14 23 13 14 24 25 16 17 26 18 27 28 29 1.9134 1.8288 1.2922 1.2922 1.3561 1.3759 1.3687 1.3742 1.4838 1.3743 1.0159 1.0164 1.5077 1.4208 1.4208 1.1001 1.1001 1.4078 1.0954 1.4078 1.0954 1.412 1.412 1.0928 1.0928 1.4157 1.4186 1.0923 1.5124 1.1004 1.1055 1.1054 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 15 17 2 2 3 19 19 30 9 9 10 1 1 1 8 8 20 8 8 13 8 8 14 6 6 13 10 10 12 11 11 12 1 1 4 15 15 17 5 5 16 17 17 17 27 27 28 4 4 5 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 15 19 19 3 12 12 30 31 31 10 11 11 8 20 21 20 21 21 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 4 16 16 17 26 26 16 18 18 27 28 29 28 29 29 5 7 7 99.9357 115.8626 116.4788 123.9712 118.0144 118.0143 119.6187 118.734 121.6473 120.5104 120.5108 118.9788 108.7629 106.4477 106.4479 112.9906 112.9907 108.7922 120.9759 119.3725 119.6515 120.9759 119.3725 119.6515 118.9555 118.9552 122.0892 118.4894 122.0389 119.4717 118.4895 122.0388 119.4717 118.749 118.3629 122.8881 116.9844 121.8237 121.1919 121.6312 116.973 121.3959 109.698 110.9746 110.9808 108.9196 108.9289 107.2702 126.155 117.006 116.839 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 15 9 9 19 19 15 15 19 19 17 17 2 2 3 3 30 30 31 31 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 22 22 8 8 23 23 6 6 14 14 6 6 13 13 1 1 4 4 15 15 26 26 5 5 5 16 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 9 9 9 15 15 15 15 19 19 17 17 19 19 12 12 12 12 19 19 19 19 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 8 20 21 4 16 1 16 5 7 16 18 4 7 13 14 13 14 4 5 4 5 1 20 21 1 20 21 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 17 26 17 26 5 18 5 18 27 28 29 27 28 -179.9971 57.9711 -57.9651 0.0002 -179.9985 180.0016 0.0002 -0.0026 180.0047 0.0004 -179.9934 0.0023 -180.005 -0.0697 -180.0065 180.004 0.0672 -0.0025 180.0041 -180.0048 0.0019 89.9499 -152.083 -28.0174 -89.9513 28.0158 152.0814 179.701 -0.3922 -0.3963 179.5106 -179.7008 0.3923 0.3965 -179.5104 0.1472 -179.8338 -179.7593 0.2597 -0.1476 179.8333 179.759 -0.2601 -179.8235 0.158 0.1113 -179.9072 179.8237 -0.1577 -0.1111 179.9076 180.0008 0.0002 0.0021 180.0016 -0.0025 179.9911 179.9981 -0.0084 -0.1044 120.2986 -120.523 179.9017 -59.6952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095639 0.000000 7.095335 2.162658 0.000000 2.666404 9.234789 9.234699 0.000000 4.524093 11.494488 11.494253 2.465330 0.000000 6.465035 1.220846 1.220844 8.605383 10.883182 0.000000 5.035877 11.287982 11.287868 2.370353 2.365122 10.670352 0.000000 2.627913 4.951880 4.951884 4.355519 6.705050 4.265642 6.417649 0.000000 1.821701 6.414055 6.414061 2.883420 5.281064 5.755519 4.936669 1.489889 0.000000 3.411152 4.129503 4.724229 5.200451 7.487885 3.762891 7.223280 1.406838 2.509991 0.000000 3.411077 4.724229 4.129510 5.200385 7.487758 3.762893 7.222956 1.406834 2.509989 2.434744 0.000000 5.058509 2.312214 2.312214 7.131503 9.427164 1.477050 9.196584 2.788595 4.278477 2.413065 2.413065 0.000000 4.582691 2.737892 3.575535 6.557977 8.833889 2.488570 8.595647 2.428396 3.790626 1.393035 2.809676 1.404148 0.000000 4.582632 3.575534 2.737894 6.557926 8.833781 2.488570 8.595377 2.428395 3.790627 2.809676 1.393038 1.404146 2.445321 0.000000 1.758049 8.788962 8.788670 1.354432 2.766055 8.167099 3.576845 4.100383 2.826182 4.901316 4.901159 6.730546 6.187552 6.187426 0.000000 2.718782 9.750960 9.750502 2.429540 2.422901 9.151969 4.111308 5.296797 4.149241 6.018402 6.018174 7.767795 7.237359 7.237166 1.396176 0.000000 4.019584 11.083543 11.083149 2.802486 1.360581 10.484340 3.592802 6.493671 5.207499 7.233613 7.233429 9.073523 8.509938 8.509778 2.397119 1.413538 0.000000 5.247989 12.235904 12.235433 4.291711 2.431792 11.655913 4.796674 7.818020 6.606741 8.510409 8.510250 10.288024 9.736458 9.736316 3.781147 2.529941 1.489491 0.000000 3.945019 10.618853 10.618725 1.393083 1.390133 9.997605 1.375724 5.743558 4.264102 6.559500 6.559362 8.523115 7.929027 7.928914 2.322176 2.735593 2.345948 3.702308 0.000000 2.440330 7.058389 6.782964 2.759466 5.150639 6.277424 4.545435 2.182891 1.110734 3.407635 2.705310 4.826433 4.572876 4.074224 3.010919 4.353316 5.250047 6.682626 4.036909 0.000000 2.440333 6.782864 7.058485 2.759533 5.150737 6.277424 4.545818 2.182892 1.110734 2.705286 3.407654 4.826434 4.074205 4.572894 3.011043 4.353475 5.250174 6.682709 4.037055 1.763390 0.000000 3.493953 4.795031 5.687679 5.005943 7.191558 4.639836 6.925766 2.169403 2.721411 1.091340 3.424271 3.403578 2.153450 3.900991 4.762605 5.841353 6.977754 8.239021 6.286995 3.730611 2.507518 0.000000 3.493831 5.687679 4.795034 5.005829 7.191331 4.639837 6.925170 2.169403 2.721415 3.424274 1.091341 3.403578 3.900992 2.153451 4.762327 5.840944 6.977422 8.238737 6.286746 2.507569 3.730646 4.326787 0.000000 5.389175 2.428127 3.905915 7.328806 9.547540 2.695270 9.322580 3.428392 4.679424 2.171208 3.905402 2.167970 1.095863 3.432886 6.949859 7.946828 9.207425 10.395558 8.668126 5.531138 4.791787 2.498004 4.996714 0.000000 5.389074 3.905921 2.428134 7.328720 9.547354 2.695274 9.322138 3.428390 4.679423 3.905402 2.171208 2.167971 3.432888 1.095864 6.949650 7.946503 9.207151 10.395306 8.667937 4.791816 5.531165 4.996713 2.498000 4.328183 0.000000 2.883522 9.606353 9.605738 3.409756 3.401091 9.030204 5.196044 5.502843 4.583115 6.140689 6.140397 7.723833 7.239746 7.239493 2.176319 1.084745 2.178000 2.762195 3.820333 4.916793 4.916977 6.013372 6.012850 7.911874 7.911445 0.000000 6.152687 13.190543 13.189875 4.804530 2.532782 12.605697 4.765405 8.655991 7.363700 9.368231 9.367691 11.211096 10.637337 10.636858 4.560274 3.455880 2.163230 1.103682 3.920368 7.352712 7.353154 9.057916 9.056933 11.297824 11.297012 3.834703 0.000000 5.453647 12.219625 12.375348 4.808213 3.169860 11.731060 5.478104 8.041226 6.915192 8.573559 8.822109 10.402662 9.761367 9.981316 4.153948 2.854040 2.148866 1.100494 4.353130 7.156164 6.933847 8.215684 8.670711 10.326785 10.692432 2.826145 1.773842 0.000000 5.452571 12.374258 12.217761 4.808502 3.171083 11.729623 5.479285 8.040324 6.914630 8.821028 8.572607 10.401360 9.980050 9.760206 4.153406 2.852944 2.148943 1.100477 4.354064 6.933698 7.155744 8.669682 8.214912 10.691101 10.325596 2.823968 1.773883 1.775266 0.000000 5.102947 10.869932 10.870197 2.562883 3.287120 10.255510 1.005577 6.069161 4.638906 6.863637 6.863822 8.797683 8.210204 8.210364 3.902108 4.705624 4.414950 5.708154 2.076577 4.166928 4.166740 6.592596 6.592942 8.936763 8.937024 5.776103 5.745696 6.359044 6.360517 0.000000 5.949111 12.290295 12.290405 3.291406 2.551875 11.676918 1.007310 7.422152 5.938992 8.215552 8.215626 10.202753 9.592213 9.592280 4.391362 4.697872 3.902310 4.871277 2.074492 5.537267 5.537196 7.885930 7.886072 10.303568 10.303678 5.766527 4.608740 5.583419 5.585376 1.735706 0.000000 1.1651716 0.1095930 0.1056527 -14.00713 -13.99806 -10.01529 -9.97698 -9.97029 -9.96141 -9.94758 -9.94271 -9.93693 -9.93691 -9.93245 -9.93243 -9.91103 -9.89601 -7.70664 -5.73004 -5.72349 -5.71611 -1.17216 -1.00147 -0.92408 -0.84475 -0.82991 -0.82577 -0.77630 -0.74145 -0.71491 -0.71206 -0.67690 -0.65077 -0.60200 -0.59342 -0.58297 -0.55388 -0.53896 -0.50290 -0.50236 -0.49770 -0.48519 -0.46203 -0.45637 -0.44848 -0.43626 -0.43615 -0.42034 -0.40812 -0.40617 -0.40450 -0.38010 -0.36956 -0.36638 -0.35606 -0.34846 -0.33685 -0.33039 -0.31433 -0.30659 -0.27673 -0.27507 -0.26339 -0.26029 -0.25935 -0.25503 -0.24183 -0.22110 -0.20542 -0.19931 -0.12369 -0.06706 -0.05931 -0.04920 -0.04547 0.00419 0.05315 0.06346 0.06912 0.07210 0.08171 0.09655 0.10694 0.10950 0.11953 0.12452 0.12794 0.13911 0.14075 0.14785 0.15466 0.15959 0.16469 0.17066 0.18778 0.18976 0.19213 0.20770 0.22509 0.23632 0.24218 0.24669 0.24895 0.25816 0.26092 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1.100384 3.882135 7.286311 7.286645 9.201171 9.200556 11.555338 11.554853 3.852023 0.000000 5.547228 12.682420 12.841839 4.827681 3.196823 12.140595 5.482073 8.252599 7.006488 8.838379 9.082005 10.761377 10.102737 10.318529 4.195767 2.877101 2.169447 1.105466 4.360855 7.148124 6.921398 8.445855 8.892566 10.697283 11.052579 2.854262 1.794920 0.000000 5.545832 12.840091 12.681210 4.827956 3.198206 12.139149 5.483761 8.251621 7.005815 9.080538 8.837698 10.760050 10.316932 10.101839 4.195081 2.875803 2.169512 1.105449 4.361950 6.921387 7.147405 8.890886 8.445618 11.050719 10.696578 2.851740 1.795010 1.780356 0.000000 5.133487 10.751069 10.751129 2.524593 3.268575 10.094763 1.015889 5.941964 4.545291 6.739741 6.739870 8.645565 8.077017 8.077124 3.869967 4.686871 4.399511 5.714641 2.073865 4.060475 4.060313 6.481574 6.481814 8.808104 8.808276 5.763318 5.707389 6.366236 6.367776 0.000000 6.009941 12.285759 12.285827 3.266657 2.505881 11.629711 1.016360 7.378384 5.900417 8.181560 8.181689 10.157691 9.560768 9.560878 4.375108 4.673243 3.865905 4.843549 2.065151 5.462765 5.462624 7.854947 7.855187 10.278352 10.278532 5.749218 4.532108 5.560211 5.562369 1.774404 0.000000 1.1645311 0.1051503 0.1017387 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8124 LenP2D= 25754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1230.32344950042 -1229.88660727890 0.436842221515 -1223.47354168245 6.413065596455 -1230.42987747214 -6.956335789687 -1228.93747265254 1.492404819592 -1230.73756251990 -1.800089867357 -1230.75886727420 -0.021304754302 -1230.77311259176 -0.014245317560 -1230.77392660419 -0.000814012422 -1230.77399865542 -0.000072051231 -1230.77403162511 -0.000032969692 -1230.77404035162 -0.000008726512 -1230.77404931389 -0.000008962272 -1230.77405113553 -0.000001821641 -1230.77397003466 0.000081100869 -1230.77396802088 0.000002013784 -1230.77397048121 -0.000002460325 -1230.77397043786 0.000000043342 -1230.77397063001 -0.000000192147 -1230.77397063403 -0.000000004015 -1230.77397063457 -0.000000000542 -1230.77397063464 -0.000000000068 -1230.77397063464 -0.000000000008 -1230.77397063 23 1.226832431770e+03 -5.692932262106e+03 1.833156906570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23715824e+00 9.47749159e-01 -1.27122817e-03 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010912220 -0.033914556 -0.000025529 0.041250278 -0.009775141 -0.086247545 0.041218672 -0.009987229 0.086240652 -0.019858725 0.013811915 0.000021229 0.003306033 0.019392981 0.000023986 -0.066555362 0.016091334 0.000005339 0.001827180 -0.008798025 -0.000052683 0.001103225 0.008972745 0.000003918 -0.005942555 0.030687658 0.000020664 -0.003568191 0.000326814 -0.003729749 -0.003565059 0.000321930 0.003734190 -0.011515274 0.002438707 -0.000000115 0.012135465 -0.003091524 -0.010477435 0.012130284 -0.003111527 0.010475153 -0.006766534 0.014058057 -0.000002054 -0.010748751 -0.006218882 0.000003221 0.004731687 0.005391875 0.000004411 -0.013880411 -0.007316387 -0.000001778 0.004612016 -0.013735454 0.000004032 0.001766643 -0.005822559 -0.001862341 0.001768400 -0.005824026 0.001854705 -0.001834444 0.000679384 -0.001679391 -0.001834341 0.000676936 0.001678930 0.000372603 0.000049252 0.001983620 0.000373054 0.000051867 -0.001984063 0.001930019 -0.004980299 -0.000001973 0.003329492 0.003119468 0.000000268 0.001513271 -0.003103482 -0.002220558 0.001524098 -0.003113027 0.002205741 0.009559391 0.004645704 0.000013852 -0.009294381 -0.001924510 0.000011301 0.086247545 0.017524309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1230.79488440889 -1230.79489756133 -0.000013152440 -1230.79489437862 0.000003182708 -1230.79489957376 -0.000005195137 -1230.79489976748 -0.000000193728 -1230.79489977267 -0.000000005192 -1230.79489977411 -0.000000001432 -1230.79489977446 -0.000000000349 -1230.79489977458 -0.000000000127 -1230.79489977459 -0.000000000009 -1230.79489977 10 1.225903475767e+03 -5.647805829606e+03 1.811224040942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106067 -18.801140 -18.801131 -14.211833 -14.025632 -14.009974 -14.000860 -10.014724 -9.985022 -9.979883 -9.965708 -9.954894 -9.948172 -9.942936 -9.942914 -9.938920 -9.938904 -9.916582 -9.899826 -7.707213 -5.730573 -5.725215 -5.716718 -1.109812 -0.954488 -0.929576 -0.841647 -0.828879 -0.823862 -0.766524 -0.734570 -0.711774 -0.710184 -0.673908 -0.649118 -0.602428 -0.591767 -0.585211 -0.559192 -0.540018 -0.501372 -0.495736 -0.481253 -0.469179 -0.462223 -0.455064 -0.446074 -0.433893 -0.432300 -0.421458 -0.409167 -0.407885 -0.397066 -0.382178 -0.372061 -0.363980 -0.355457 -0.352657 -0.337685 -0.333174 -0.312472 -0.310303 -0.276815 -0.270764 -0.265589 -0.259697 -0.257674 -0.255894 -0.239128 -0.222102 -0.209414 -0.201381 -0.140381 -0.071682 -0.065280 -0.062574 -0.047084 -0.015290 0.028732 0.052899 0.059958 0.070399 0.073501 0.094114 0.096476 0.103075 0.105162 0.118624 0.127960 0.136867 0.138643 0.145162 0.147343 0.154569 0.155104 0.158565 0.179821 0.182128 0.189191 0.200931 0.204348 0.219432 0.229796 0.242398 0.245010 0.254682 0.258872 0.261178 0.273518 0.278937 0.279173 0.283281 0.302071 0.303414 0.310266 0.310760 0.322262 0.327699 0.328098 0.333459 0.338628 0.348185 0.349376 0.362605 0.368680 0.374292 0.380358 0.387466 0.394951 0.398324 0.400543 0.401469 0.410451 0.426011 0.426112 0.450127 0.458552 0.472846 0.483590 0.493422 0.513044 0.531722 0.533069 0.536278 0.560455 0.563710 0.563959 0.573686 0.588277 0.596143 0.610565 0.625208 0.627704 0.643611 0.659203 0.675034 0.679252 0.681335 0.685561 0.704403 0.729592 0.736561 0.756251 0.775868 0.795941 0.826770 0.847035 0.850950 0.862156 0.879244 0.884567 0.892932 0.920078 0.924399 0.936680 0.964241 0.972679 0.986058 1.000031 1.023188 1.039542 1.050102 1.057303 1.103078 1.105434 1.161136 1.168559 1.194798 1.250630 1.286770 1.306270 1.309667 1.332943 1.379014 1.411884 1.437379 1.471711 1.541172 1.735906 5.120130 5.138511 5.246228 7.439006 22.282844 22.340032 22.438231 22.499643 22.512374 22.542841 22.582414 22.622022 22.636917 22.672379 22.699691 22.746497 31.340867 31.444252 31.529419 31.536172 41.447609 41.550596 191.695820 121.095980 29.116000 29.117744 22.046892 22.045898 22.045243 22.045747 15.958020 15.955912 15.954732 15.957169 15.955513 15.955818 15.953089 15.955349 15.953961 15.955442 15.953697 15.955341 18.392573 17.452304 17.460732 17.472670 2.496362 2.819205 1.831482 1.918696 1.999257 1.592553 1.745378 1.900297 1.632748 1.805325 1.702651 1.826140 1.873314 1.798889 1.478819 1.799053 1.532105 1.775982 1.877395 1.665608 1.706600 1.659589 1.541091 1.525203 1.312189 2.127912 1.319477 1.177894 1.151231 1.480219 1.188175 1.106214 1.518836 1.225027 1.320761 1.458531 1.384293 1.315162 1.855902 1.408616 2.226925 1.849174 1.388888 2.380084 1.485175 2.587933 1.814802 1.918465 1.690282 2.439149 1.503484 1.725920 1.966159 1.705007 1.851001 2.411105 2.540096 1.412381 2.085533 1.687511 1.466531 1.737741 1.299557 1.223859 1.206557 1.357300 1.598786 1.634449 1.293339 1.403131 1.574839 1.937567 1.564009 1.919222 1.063094 1.376489 2.365027 1.686755 1.589179 1.240616 1.197700 1.381834 1.491342 1.231325 1.589755 1.566181 1.249396 1.452904 1.750845 1.121641 1.842968 1.233067 1.815280 2.113074 1.534688 1.453705 1.446504 2.121170 1.760554 1.854746 1.980805 1.875240 2.138864 2.065973 2.160629 2.122209 2.570193 2.176506 1.573697 2.302240 1.765564 2.069118 2.177339 2.769253 1.827202 2.310993 2.083591 2.388460 1.928406 2.426791 2.598959 2.743463 2.223032 3.076859 2.660832 2.837032 3.137858 2.406801 2.450859 2.275280 2.066975 2.131401 2.627105 2.461708 2.297393 2.156865 2.462529 2.317366 2.314626 2.435186 2.524622 2.493284 2.235861 2.348996 2.692157 2.844670 2.776160 2.787088 2.899984 3.181099 2.928461 2.805772 3.062105 2.925877 2.884386 3.015206 3.066121 2.803032 2.950861 2.533750 2.651678 2.628826 2.607233 2.534366 2.717006 2.550743 3.003524 2.678296 3.024467 3.333990 3.748737 4.100043 2.997333 3.976655 4.850854 5.362088 13.838564 13.879519 13.876265 29.777163 57.407536 57.406583 57.400574 57.412719 57.407117 57.407301 57.402044 57.389413 57.386046 57.397196 57.388803 57.382217 80.066749 80.072067 80.071612 80.071830 105.851807 105.838901 495.264910 1.225903475767D+03 PT1686.500S Tue Jan 9 13:12:47 2018 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 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.276313 -0.186953 -0.186950 -0.059517 -0.096914 0.039675 -0.577713 0.464579 -0.836018 -0.336935 -0.336914 0.335166 -0.355341 -0.355340 -0.199659 -0.289564 0.268805 -0.789323 -0.076352 0.292231 0.292211 0.254349 0.254355 0.283566 0.283566 0.251355 0.255806 0.235125 0.235073 0.326856 0.334464 0.00000 -14.00997 -14.00086 -10.01472 -9.98502 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74108 1.22728 0.97863 1.00705 1.08420 0.86481 1.78918 1.79481 1.81051 0.21217 0.21162 0.20928 0.58287 0.65130 0.85041 0.32162 0.52061 0.92314 1.13276 0.85882 0.99139 0.93104 1.26362 1.04485 0.97663 0.39685 0.37222 0.24048 1.13276 0.85882 0.99139 0.93104 1.26362 1.04477 0.97671 0.39685 0.37218 0.24052 1.15963 0.83044 0.87325 0.73975 1.02233 1.02162 0.92052 0.08297 0.07717 0.31970 1.15972 0.83036 0.88520 0.73183 1.10078 0.94146 0.89766 0.26210 -0.02339 0.31055 1.15967 0.83046 0.89544 0.64551 1.00511 0.96056 0.94067 0.18110 0.31004 0.04474 1.15906 0.83136 0.82276 0.72322 1.00128 0.95532 1.19953 0.18081 0.18045 0.53380 1.17443 0.81395 0.75713 0.41500 0.89724 0.75138 0.92143 -0.17257 0.19780 -0.23800 1.17431 0.81409 0.71740 0.86138 0.86055 0.81324 0.97904 0.08218 0.14167 0.35899 1.17440 0.81403 0.75358 0.56238 0.91595 0.75877 0.93524 0.05802 0.23514 0.13699 1.17440 0.81403 0.75358 0.56238 0.91595 0.75876 0.93525 0.05802 0.23508 0.13704 1.17441 0.81400 0.76892 0.36811 0.77080 0.84070 0.95905 -0.06551 0.21802 -0.21960 1.17439 0.81403 0.75620 0.55616 0.92856 0.74349 0.94113 0.10231 0.21245 0.12063 1.17439 0.81403 0.75620 0.55616 0.92856 0.74351 0.94112 0.10230 0.21247 0.12061 1.17446 0.81407 0.76218 0.55857 0.88289 0.89550 0.76845 0.04412 0.03942 0.24582 1.17427 0.81415 0.74366 0.49867 0.88915 0.93202 0.83187 -0.07039 0.20863 0.25778 1.17451 0.81408 0.77746 0.33174 0.93223 0.87260 0.72100 0.00022 -0.08691 0.20944 1.17419 0.81431 0.72570 0.72093 0.89596 0.91738 0.92497 0.19177 0.20108 0.20686 1.17444 0.81432 0.78450 0.24421 0.88047 0.86769 0.78234 0.30206 0.03325 0.18645 0.50671 0.20062 0.50671 0.20062 0.51360 0.23476 0.51360 0.23476 0.50648 0.20658 0.50648 0.20658 0.51065 0.24208 0.50693 0.23915 0.50622 0.26021 0.50624 0.26027 0.48919 0.18283 0.48754 0.17700 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 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.219419 -0.208675 -0.208675 -0.047370 -0.096259 0.026700 -0.587584 0.482216 -0.802844 -0.344483 -0.344485 0.371093 -0.349356 -0.349355 -0.185486 -0.279815 0.253626 -0.773153 -0.069732 0.292669 0.292670 0.251648 0.251648 0.286945 0.286945 0.247266 0.253921 0.233568 0.233498 0.327975 0.335461 0.00000 -2.41907423e+00 8.31499498e-01 2.85784538e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1487 2.1135 0.0007 6.5018 -155.3006 -105.0981 -115.1886 2.8028 0.0056 0.0066 -30.1049 20.0977 10.0072 2.8028 0.0056 0.0066 -340.2107 52.8121 0.0400 -52.5835 35.2736 0.0074 26.7583 9.8920 0.0251 -0.0565 -13989.4754 -734.3749 -435.5732 190.4268 0.0310 -166.8280 -0.0406 -0.1162 -0.1885 -1745.1643 -2118.0202 -243.9303 0.2779 -0.1648 17.4376 0 -1230.7948998 5.422E-9 1.492E-4 -22.3822214,14.9421268,7.4400946,2.0838446,0.0041952,0.0048953 C01 [X(C12H12N4O2S1)] -2.4190742 0.8314995 0.0002858 @ -0.000296919 -0.000140701 -0.000000609 -0.000228081 0.000108196 0.000315578 -0.000228186 0.000108506 -0.000315370 0.000056478 0.000167751 0.000004240 0.000087220 0.000160856 0.000005077 0.000288475 -0.000228830 -0.000000302 0.000062991 -0.000374274 0.000004272 -0.000155533 -0.000015791 -0.000000236 0.000189661 0.000174604 0.000000445 0.000193014 -0.000038589 -0.000123473 0.000192962 -0.000038593 0.000123488 0.000551522 -0.000053570 0.000000203 -0.000337505 0.000062753 0.000104257 -0.000337021 0.000063049 -0.000104404 0.000451520 -0.000197804 0.000002923 -0.000093993 -0.000080274 -0.000000145 -0.000108827 -0.000063283 0.000001355 0.000252232 0.000121330 0.000000643 -0.000326503 0.000080805 -0.000018199 -0.000056905 0.000039047 -0.000024169 -0.000057102 0.000038980 0.000024181 0.000016099 0.000006223 -0.000024017 0.000016170 0.000006348 0.000024044 0.000017744 0.000001325 -0.000076047 0.000017775 0.000001127 0.000076041 0.000007998 -0.000031685 -0.000000626 -0.000059630 -0.000010108 0.000000273 -0.000039976 -0.000035694 -0.000038964 -0.000039029 -0.000036530 0.000038013 0.000012196 0.000102577 0.000000840 -0.000048846 0.000102247 0.000000686 264.2189999999998 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000237928 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15060.inp" -scrdir="/scratch/" chk=000237928-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 000237928 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000552 0.000149 0.011863 0.003809 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.977809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.8834088605 222 516 222 72 72 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 31 31 31 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 0 264.2189999999998 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.351323 0.000000 7.351341 2.281539 0.000000 2.751188 9.369587 9.369621 0.000000 4.609144 11.698844 11.698891 2.452093 0.000000 6.675838 1.292174 1.292175 8.693163 11.038992 0.000000 5.094549 11.274655 11.274709 2.345080 2.341513 10.613649 0.000000 2.791102 5.034337 5.034332 4.399823 6.777590 4.296458 6.363158 0.000000 1.913400 6.511813 6.511809 2.895970 5.297086 5.804185 4.888922 1.507740 0.000000 3.587219 4.182892 4.804384 5.264313 7.588915 3.778881 7.178716 1.420809 2.543059 0.000000 3.587238 4.804385 4.182885 5.264386 7.588995 3.778880 7.178828 1.420808 2.543064 2.448153 0.000000 5.261095 2.381704 2.381703 7.209899 9.563326 1.483806 9.141352 2.812659 4.320393 2.423225 2.423225 0.000000 4.786367 2.775958 3.652905 6.642535 8.969930 2.494834 8.553954 2.461586 3.840935 1.407771 2.833958 1.412032 0.000000 4.786383 3.652903 2.775950 6.642594 8.969999 2.494830 8.554048 2.461585 3.840938 2.833957 1.407772 1.412031 2.471046 0.000000 1.828751 9.041629 9.041663 1.356122 2.780454 8.371656 3.562750 4.217977 2.865822 5.047439 5.047498 6.916668 6.371970 6.372018 0.000000 2.794364 10.118355 10.118393 2.434825 2.433597 9.469311 4.099859 5.475025 4.221019 6.236457 6.236507 8.053574 7.512805 7.512849 1.415729 0.000000 4.102472 11.406135 11.406184 2.798586 1.368739 10.756114 3.577093 6.634415 5.258000 7.412653 7.412726 9.313886 8.742070 8.742134 2.416438 1.418572 0.000000 5.349524 12.655035 12.655123 4.310518 2.457403 12.021541 4.798595 8.010289 6.690870 8.748856 8.748978 10.609803 10.042921 10.043030 3.825150 2.556408 1.512441 0.000000 4.014507 10.725943 10.725978 1.375940 1.374215 10.058214 1.374346 5.762035 4.254693 6.597741 6.597813 8.574441 7.986972 7.987032 2.315207 2.725515 2.332211 3.709619 0.000000 2.462376 7.151331 6.860027 2.713205 5.089170 6.314074 4.463484 2.186132 1.100099 3.432739 2.721067 4.855902 4.614495 4.107689 2.965774 4.328479 5.208354 6.667818 3.970639 0.000000 2.462378 6.860036 7.151322 2.713111 5.089094 6.314073 4.463352 2.186135 1.100099 2.721068 3.432740 4.855901 4.107689 4.614493 2.965718 4.328445 5.208294 6.667718 3.970558 1.788896 0.000000 3.637882 4.842684 5.775862 5.060372 7.277085 4.661491 6.884885 2.178365 2.745249 1.095383 3.439844 3.419127 2.169668 3.929319 4.884696 6.026588 7.130405 8.444933 6.318406 3.752677 2.512603 0.000000 3.637916 5.775862 4.842675 5.060507 7.277233 4.661488 6.885092 2.178365 2.745257 3.439845 1.095383 3.419128 3.929321 2.169669 4.884805 6.026681 7.130539 8.445157 6.318539 2.512601 3.752679 4.343138 0.000000 5.592650 2.429360 3.973430 7.421730 9.697535 2.690518 9.287325 3.462792 4.733892 2.192815 3.926420 2.169462 1.092846 3.449904 7.144029 8.237789 9.457234 10.725158 8.735906 5.577271 4.832628 2.529564 5.021790 0.000000 5.592676 3.973424 2.429348 7.421822 9.697646 2.690513 9.287475 3.462791 4.733895 3.926418 2.192814 2.169462 3.449905 1.092845 7.144105 8.237861 9.457338 10.725338 8.736001 4.832627 5.577267 5.021788 2.529563 4.333198 0.000000 2.940437 10.072986 10.073018 3.422626 3.422063 9.445591 5.192150 5.731295 4.676375 6.418632 6.418661 8.096331 7.593361 7.593388 2.197325 1.092291 2.193270 2.795024 3.817806 4.908357 4.908352 6.248225 6.248277 8.284597 8.284642 0.000000 6.224870 13.532408 13.532196 4.775105 2.510900 12.893926 4.719602 8.783181 7.393824 9.539395 9.539061 11.457873 10.871390 10.871096 4.565422 3.453273 2.149476 1.100384 3.882135 7.286311 7.286645 9.201170 9.200557 11.555337 11.554853 3.852023 0.000000 5.547228 12.682420 12.841839 4.827681 3.196823 12.140595 5.482073 8.252599 7.006488 8.838379 9.082005 10.761378 10.102738 10.318529 4.195767 2.877101 2.169447 1.105466 4.360855 7.148125 6.921398 8.445855 8.892566 10.697283 11.052578 2.854263 1.794920 0.000000 5.545832 12.840091 12.681210 4.827956 3.198205 12.139149 5.483760 8.251621 7.005815 9.080538 8.837698 10.760050 10.316932 10.101839 4.195080 2.875803 2.169512 1.105450 4.361950 6.921387 7.147405 8.890885 8.445618 11.050719 10.696578 2.851740 1.795010 1.780355 0.000000 5.133487 10.751069 10.751129 2.524593 3.268576 10.094762 1.015889 5.941964 4.545291 6.739741 6.739870 8.645565 8.077016 8.077125 3.869967 4.686872 4.399512 5.714641 2.073865 4.060476 4.060312 6.481574 6.481814 8.808104 8.808275 5.763318 5.707389 6.366237 6.367776 0.000000 6.009940 12.285759 12.285827 3.266657 2.505881 11.629710 1.016360 7.378383 5.900417 8.181560 8.181689 10.157691 9.560767 9.560878 4.375107 4.673243 3.865905 4.843549 2.065151 5.462765 5.462623 7.854947 7.855186 10.278352 10.278532 5.749217 4.532108 5.560211 5.562369 1.774404 0.000000 C12H12N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:18,10,11,13,14,16,9,17,8,12,15,19,7,5,4,6,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,17.1,18.1/rA:31SO1O1N2N2NNC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s2s3;;;s1s8;s8;s8;s6;s10s12;s11s12;s1s4;s15;s5s16;s17;s4s5s7;s9;s9;s10;s11;s13;s14;s16;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1645312 0.1051503 0.1017387 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= 10153 NPrTT= 51794 LenC2= 8124 LenP2D= 25754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1230.33067999001 -1230.39672287103 -0.066042881021 -1223.42776463744 6.968958233591 -1230.39623571255 -6.968471075112 -1228.72431775233 1.671917960228 -1230.75754124971 -2.033223497389 -1230.77878726663 -0.021246016920 -1230.79385170584 -0.015064439201 -1230.79480020499 -0.000948499155 -1230.79486296312 -0.000062758127 -1230.79491454215 -0.000051579033 -1230.79493163379 -0.000017091641 -1230.79494530887 -0.000013675079 -1230.79494860290 -0.000003294029 -1230.79490228773 0.000046315165 -1230.79489673945 0.000005548278 -1230.79490273677 -0.000005997314 -1230.79490307124 -0.000000334472 -1230.79490323678 -0.000000165543 -1230.79490326064 -0.000000023852 -1230.79490326308 -0.000000002447 -1230.79490326320 -0.000000000116 -1230.79490326326 -0.000000000058 -1230.79490326 23 1.225903452626e+03 -5.647805767181e+03 1.811224002431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921964. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 8.40D+02 1.59D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 6.33D+02 7.60D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.08D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.32D-03 4.75D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 2.87D-07 5.42D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 2.97D-11 8.28D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 7.60D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.098 8.776 150.690 0.005 -0.001 133.299 567.445 37.671 303.168 0.010 -0.003 324.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845.400S Tue Jan 9 13:20:45 2018 -88.10607 -18.80114 -18.80113 -14.21183 -14.02563 -14.00998 -14.00086 -10.01473 -9.98502 -9.97988 -9.96571 -9.95489 -9.94817 -9.94294 -9.94291 -9.93892 -9.93890 -9.91658 -9.89983 -7.70721 -5.73057 -5.72521 -5.71672 -1.10981 -0.95449 -0.92958 -0.84165 -0.82888 -0.82386 -0.76652 -0.73457 -0.71177 -0.71018 -0.67391 -0.64912 -0.60243 -0.59177 -0.58521 -0.55919 -0.54002 -0.50137 -0.49574 -0.48125 -0.46918 -0.46222 -0.45506 -0.44607 -0.43389 -0.43230 -0.42146 -0.40917 -0.40789 -0.39707 -0.38218 -0.37206 -0.36398 -0.35546 -0.35266 -0.33769 -0.33317 -0.31247 -0.31030 -0.27682 -0.27076 -0.26559 -0.25970 -0.25767 -0.25589 -0.23913 -0.22210 -0.20942 -0.20138 -0.14038 -0.07168 -0.06528 -0.06257 -0.04709 -0.01529 0.02873 0.05290 0.05996 0.07040 0.07350 0.09411 0.09648 0.10307 0.10516 0.11862 0.12796 0.13687 0.13864 0.14516 0.14734 0.15457 0.15510 0.15856 0.17982 0.18213 0.18919 0.20093 0.20435 0.21943 0.22979 0.24239 0.24501 0.25468 0.25887 0.26118 0.27352 0.27894 0.27917 0.28328 0.30207 0.30341 0.31027 0.31076 0.32226 0.32770 0.32810 0.33346 0.33863 0.34818 0.34937 0.36260 0.36868 0.37429 0.38035 0.38747 0.39495 0.39832 0.40054 0.40147 0.41045 0.42601 0.42611 0.45013 0.45855 0.47285 0.48359 0.49342 0.51304 0.53172 0.53307 0.53628 0.56045 0.56371 0.56396 0.57368 0.58828 0.59614 0.61056 0.62521 0.62770 0.64361 0.65920 0.67503 0.67925 0.68133 0.68556 0.70440 0.72959 0.73656 0.75625 0.77586 0.79594 0.82677 0.84703 0.85095 0.86216 0.87924 0.88457 0.89293 0.92008 0.92440 0.93668 0.96424 0.97268 0.98606 1.00003 1.02319 1.03954 1.05010 1.05730 1.10308 1.10543 1.16114 1.16856 1.19480 1.25063 1.28677 1.30627 1.30967 1.33294 1.37901 1.41188 1.43738 1.47171 1.54117 1.73591 5.12013 5.13851 5.24623 7.43901 22.28284 22.34003 22.43823 22.49964 22.51237 22.54284 22.58241 22.62202 22.63692 22.67238 22.69969 22.74650 31.34087 31.44425 31.52942 31.53617 41.44761 41.55060 191.69582 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 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.219414 -0.208674 -0.208675 -0.047363 -0.096249 0.026700 -0.587581 0.482224 -0.802847 -0.344487 -0.344489 0.371093 -0.349355 -0.349355 -0.185482 -0.279809 0.253615 -0.773155 -0.069748 0.292670 0.292671 0.251648 0.251648 0.286945 0.286945 0.247267 0.253922 0.233569 0.233499 0.327976 0.335461 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 S O O N N N N C C C C C C C C C C C C 0.219414 -0.208674 -0.208675 -0.047363 -0.096249 0.026700 0.075856 0.482224 -0.217505 -0.092838 -0.092840 0.371093 -0.062410 -0.062410 -0.185482 -0.032542 0.253615 -0.052166 -0.069748 0.00000 2.42324394e+00 8.19335433e-01 2.05083766e-04 3.42097595e+02 8.77575657e+00 1.50689658e+02 4.83238144e-03 -1.18606188e-03 1.33298584e+02 -64.2261 -10.4930 -3.2812 -0.0010 0.0011 0.0018 0.7210 6.2916 20.7744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.2143 -9.6272 20.7348 31.8989 49.8703 68.3171 87.1459 134.5500 144.4953 185.1424 206.6180 213.3016 221.1239 291.2869 303.5833 334.2695 368.2015 407.0067 408.0008 473.7028 475.3491 490.2704 505.9988 532.3446 532.4523 565.8233 589.7685 620.8376 626.9429 638.9263 647.9224 676.0525 749.0694 764.9743 781.6987 822.0550 833.1872 840.8860 849.6379 871.7386 892.4169 910.8742 979.8984 986.5232 990.2885 993.5822 1006.1269 1046.5555 1064.3903 1091.6495 1091.8608 1129.0862 1149.8160 1180.7869 1218.1695 1220.5777 1242.8745 1279.8337 1294.7165 1300.5566 1363.8945 1383.9473 1392.0864 1402.8871 1417.9125 1440.9114 1446.6441 1467.2852 1474.9227 1480.6367 1525.1552 1537.1862 1596.8566 1605.8103 1608.7546 2990.6124 3052.6952 3071.1967 3122.8328 3127.6664 3145.7498 3148.2403 3174.5509 3184.9965 3187.3414 3561.7333 3721.0738 1.0290 6.2901 4.9697 7.7658 5.8424 7.4032 7.6172 8.0176 4.8721 5.5280 4.8867 4.9729 5.1285 2.8937 6.3905 2.7714 8.5831 7.7339 2.8752 1.1985 3.3814 3.8757 7.0468 5.6968 1.1839 3.1382 6.2509 6.5227 6.8151 4.5924 6.7037 3.9601 5.0565 6.3262 7.0609 5.3666 5.7028 1.3672 1.2456 1.7631 1.5115 7.6827 1.9709 1.3399 2.1940 1.3744 3.0621 1.5888 2.6961 1.2270 3.3247 1.1021 1.5901 1.3415 2.1289 4.5323 1.6445 6.2671 3.9373 1.2800 7.9578 1.9977 1.6802 8.6742 3.5114 1.6238 1.1346 1.0460 1.7882 2.4988 5.1495 4.9597 7.7630 2.3357 2.6652 1.0379 1.0578 1.0973 1.0988 1.1084 1.0908 1.0910 1.0936 1.0945 1.0956 1.0441 1.1058 0.0025 0.0003 0.0013 0.0047 0.0086 0.0204 0.0341 0.0855 0.0599 0.1116 0.1229 0.1333 0.1477 0.1447 0.3470 0.1824 0.6856 0.7548 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