Gaussian 09 GINC-KIMIK2068 CBGUSER 000259013 EM64L-G09RevD.01 21-Feb-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 289.69859999999983 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21685.inp" -scrdir="/scratch/" chk=000259013.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 000259013 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 35 32 14 14 14 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 34.9688527 31.9720718 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 7 17 5 7 16 17 17 7 9 10 13 14 16 11 21 12 22 15 25 15 26 18 23 19 24 27 28 20 29 20 30 1.7237 1.7677 1.7727 1.3398 1.3366 1.3063 1.394 1.3434 1.454 1.4076 1.4063 1.4088 1.4068 1.475 1.3963 1.0926 1.3965 1.0898 1.3985 1.0897 1.3991 1.0895 1.3947 1.0914 1.3966 1.0949 1.0894 1.1071 1.3986 1.0904 1.3964 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 16 3 7 7 9 2 2 3 13 13 14 6 6 11 6 6 12 9 9 15 10 10 15 8 8 18 8 8 19 11 11 12 4 4 8 2 2 4 13 13 20 14 14 20 1 1 18 2 3 4 5 6 6 6 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 17 7 17 17 9 10 10 3 6 6 14 16 16 11 21 21 12 22 22 15 25 25 15 26 26 18 23 23 19 24 24 12 27 27 8 28 28 4 5 5 20 29 29 20 30 30 18 19 19 87.8004 114.6721 121.5416 114.5061 119.3883 120.7741 119.8375 111.6923 121.5196 126.7785 119.7461 118.4598 121.7942 119.8941 119.7257 120.3791 119.7711 120.7215 119.5034 120.1804 119.7705 120.049 120.3095 119.7616 119.9286 120.3493 120.2316 119.4191 120.325 119.6717 120.0033 120.0044 120.0131 119.9822 119.5214 124.9464 115.5322 116.6136 111.3274 132.059 118.7298 120.7067 120.5636 118.7625 120.5758 120.6618 118.8805 119.0321 122.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 5 5 17 17 16 16 3 3 9 9 10 10 7 7 10 10 7 7 9 9 14 14 16 16 13 13 16 16 13 13 14 14 6 6 21 21 6 6 22 22 9 9 25 25 10 10 26 26 8 8 23 23 8 8 24 24 13 13 29 29 14 14 30 30 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 7 7 17 17 5 7 7 16 16 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 6 4 5 17 2 6 8 28 2 5 2 4 2 3 2 3 11 21 11 21 12 22 12 22 18 23 18 23 19 24 19 24 4 28 4 28 15 25 15 25 15 26 15 26 12 27 12 27 11 27 11 27 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 18 0.3815 179.3265 179.6755 -0.3418 0.0716 -0.3417 -179.2189 179.9984 0.0084 179.8803 -0.0979 0.2317 -179.7892 -148.3853 30.3908 31.7408 -149.4831 179.5345 -0.8429 -0.5903 179.0323 -179.544 1.1802 0.5826 -178.6932 -0.0035 -179.9928 -179.9979 0.0128 -0.0035 179.9955 179.9908 -0.0102 -179.5192 0.4716 0.4864 -179.5227 0.1779 -179.9648 -179.4422 0.4151 -0.1636 -179.9922 179.1211 -0.7076 0.2428 -179.9513 -179.6142 0.1918 -0.2502 179.9438 179.5782 -0.2279 0.0072 -179.9926 179.9966 -0.0032 0.0064 -179.9946 -179.9926 0.0064 179.9942 -0.0042 -0.006 179.9956 179.999 -0.0026 0.0 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 8378 LenP2D= 26375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.99D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00320 0.01097 0.01513 0.01712 0.01813 0.01974 0.02012 0.02029 0.02059 0.02065 0.02070 0.02092 0.02102 0.02106 0.02107 0.02114 0.02120 0.02122 0.02127 0.02131 0.02135 0.02138 0.02624 0.02872 0.04260 0.04536 0.13510 0.14915 0.15951 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16027 0.16854 0.21299 0.21837 0.22007 0.22037 0.22377 0.23126 0.23525 0.24205 0.24961 0.25014 0.25139 0.25240 0.25554 0.26289 0.28628 0.30891 0.31960 0.32879 0.34233 0.34294 0.34537 0.34662 0.34761 0.34810 0.34847 0.34865 0.34882 0.34982 0.37582 0.40747 0.41383 0.41591 0.41705 0.43734 0.44698 0.44858 0.45247 0.45865 0.45935 0.46140 0.46491 0.48390 0.50945 0.53839 0.55533 0.65012 RFO step: Lambda=-4.70026485D-08. 1 2 0.00092811 0.00000050 0.00000014 0.00000003 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 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 3.43634 3.46113 3.47830 2.61828 2.54609 2.49662 2.60416 2.54954 2.76846 2.69376 2.68742 2.69047 2.69429 2.76297 2.66016 2.06765 2.66392 2.07238 2.67611 2.06992 2.67346 2.06963 2.66330 2.07206 2.65590 2.06777 2.07016 2.09046 2.66417 2.06627 2.67127 2.06658 1.48522 1.99388 2.11260 1.98620 2.07728 2.12693 2.07898 1.98090 2.14974 2.15255 2.07970 2.08566 2.11782 2.09784 2.06941 2.11593 2.10133 2.09455 2.08730 2.10106 2.08836 2.09377 2.09790 2.08941 2.09587 2.10884 2.08911 2.08523 2.10463 2.06655 2.11201 2.08926 2.09761 2.09632 2.11742 2.11575 2.05001 2.07720 1.97844 2.22675 2.06806 2.11253 2.10260 2.07312 2.11223 2.09784 2.07668 2.07448 2.13202 0.01241 -3.12655 -3.11567 -0.01361 -0.00215 -0.00887 3.13009 -3.08718 0.05345 -2.92231 0.26507 0.01210 3.11008 3.13622 -0.00249 -0.00465 3.13983 -3.13946 0.00232 0.00142 -3.13998 3.13920 -0.00243 -0.00166 3.13989 -0.00005 3.14014 3.14088 -0.00212 0.00108 3.14133 -3.13983 0.00042 3.13933 -0.00133 -0.00294 3.13958 -0.00036 3.14151 3.14104 -0.00028 0.00083 -3.14153 -3.14072 0.00010 -0.00049 -3.14115 3.14083 0.00018 0.00025 3.14091 -3.14057 0.00009 -0.00085 3.14072 -3.14105 0.00053 -0.00117 3.14056 -3.14138 0.00035 -3.14075 0.00078 0.00086 -3.14080 -3.14143 0.00023 0.00003 -3.14150 -0.00001 0.00004 -0.00003 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00008 -0.00014 -0.00015 0.00032 0.00039 -0.00045 0.00013 0.00092 0.00036 0.00043 0.00037 0.00044 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00008 0.00003 0.00009 0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00033 -0.00012 0.00030 -0.00015 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00004 -0.00007 -0.00009 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00021 -0.00014 0.00011 0.00004 0.00010 0.00014 -0.00010 -0.00009 0.00006 -0.00004 0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00015 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00005 0.00002 0.00003 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00000 0.00006 -0.00029 0.00013 0.00019 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00016 0.00020 -0.00084 -0.00018 -0.00003 -0.00011 -0.00015 -0.00011 0.00034 0.00050 -0.00026 0.00016 0.00088 0.00041 0.00046 0.00042 0.00047 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00008 0.00003 0.00009 0.00001 0.00006 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00032 -0.00011 0.00029 -0.00014 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00008 -0.00009 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 3.43633 3.46135 3.47816 2.61840 2.54613 2.49671 2.60430 2.54944 2.76837 2.69383 2.68738 2.69050 2.69430 2.76295 2.66012 2.06765 2.66391 2.07239 2.67611 2.06992 2.67346 2.06962 2.66328 2.07206 2.65589 2.06776 2.07015 2.09044 2.66417 2.06627 2.67127 2.06658 1.48517 1.99383 2.11245 1.98618 2.07729 2.12693 2.07896 1.98089 2.14979 2.15251 2.07965 2.08568 2.11785 2.09784 2.06935 2.11600 2.10134 2.09458 2.08726 2.10108 2.08834 2.09377 2.09791 2.08940 2.09587 2.10887 2.08909 2.08522 2.10465 2.06653 2.11201 2.08924 2.09763 2.09632 2.11736 2.11576 2.05007 2.07691 1.97857 2.22694 2.06806 2.11254 2.10259 2.07313 2.11222 2.09783 2.07667 2.07450 2.13201 0.01257 -3.12635 -3.11651 -0.01378 -0.00218 -0.00898 3.12993 -3.08729 0.05379 -2.92181 0.26481 0.01226 3.11095 3.13663 -0.00203 -0.00422 3.14030 -3.13948 0.00229 0.00139 -3.14002 3.13923 -0.00234 -0.00163 3.13999 -0.00004 3.14019 3.14086 -0.00209 0.00106 3.14129 -3.13983 0.00040 3.13965 -0.00144 -0.00264 3.13945 -0.00035 3.14150 3.14106 -0.00027 0.00082 -3.14156 -3.14080 0.00001 -0.00048 -3.14115 3.14085 0.00018 0.00024 3.14092 -3.14056 0.00012 -0.00085 3.14074 -3.14109 0.00050 -0.00114 3.14057 -3.14134 0.00038 -3.14078 0.00077 0.00082 -3.14082 -3.14141 0.00022 0.00006 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.003783 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.171251e-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 1 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 7 17 5 7 16 17 17 7 9 10 13 14 16 11 21 12 22 15 25 15 26 18 23 19 24 27 28 20 29 20 30 1.8184 1.8316 1.8406 1.3855 1.3473 1.3212 1.3781 1.3492 1.465 1.4255 1.4221 1.4237 1.4258 1.4621 1.4077 1.0942 1.4097 1.0967 1.4161 1.0954 1.4147 1.0952 1.4094 1.0965 1.4054 1.0942 1.0955 1.1062 1.4098 1.0934 1.4136 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 16 3 7 7 9 2 2 3 13 13 14 6 6 11 6 6 12 9 9 15 10 10 15 8 8 18 8 8 19 11 11 12 4 4 8 2 2 4 13 13 20 14 14 20 1 1 18 2 3 4 5 6 6 6 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 17 7 17 17 9 10 10 3 6 6 14 16 16 11 21 21 12 22 22 15 25 25 15 26 26 18 23 23 19 24 24 12 27 27 8 28 28 4 5 5 20 29 29 20 30 30 18 19 19 85.097 114.2412 121.043 113.8008 119.0192 121.864 119.1168 113.4972 123.1708 123.3318 119.1579 119.4997 121.3423 120.1975 118.5685 121.234 120.3974 120.0091 119.5936 120.3818 119.654 119.9642 120.2007 119.7146 120.0846 120.8279 119.6974 119.4746 120.5863 118.4044 121.0093 119.7057 120.1841 120.1101 121.3195 121.2238 117.4568 119.0148 113.3565 127.5833 118.4909 121.0388 120.4702 118.7811 121.0218 120.1971 118.9851 118.859 122.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 7 7 7 5 5 17 17 16 16 3 3 9 9 10 10 7 7 10 10 7 7 9 9 14 14 16 16 13 13 16 16 13 13 14 14 6 6 21 21 6 6 22 22 9 9 25 25 10 10 26 26 8 8 23 23 8 8 24 24 13 13 29 29 14 14 30 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 7 7 17 17 5 7 7 16 16 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 6 4 5 17 2 6 8 28 2 5 2 4 2 3 2 3 11 21 11 21 12 22 12 22 18 23 18 23 19 24 19 24 4 28 4 28 15 25 15 25 15 26 15 26 12 27 12 27 11 27 11 27 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 0.7109 -179.1384 -178.5149 -0.7795 -0.1232 -0.5081 179.3409 -176.8824 3.0624 -167.4363 15.1874 0.6934 178.1943 179.692 -0.1426 -0.2663 179.8991 -179.8781 0.1327 0.0814 -179.9078 179.8631 -0.139 -0.0952 179.9027 -0.003 179.9166 179.9589 -0.1214 0.0621 179.9852 -179.8991 0.024 179.8706 -0.0762 -0.1683 179.8849 -0.0203 179.995 179.9686 -0.0161 0.0477 -179.9964 -179.9501 0.0057 -0.0281 -179.9745 179.9565 0.0101 0.0145 179.9609 -179.9412 0.0052 -0.049 179.95 -179.9688 0.0302 -0.0668 179.9409 -179.9878 0.0199 -179.9519 0.0446 0.0491 -179.9544 -179.9905 0.013 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.69859999999983 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.227997 0.000000 10.240809 2.580307 0.000000 6.739987 2.701812 3.620280 0.000000 8.953875 2.584462 1.339839 2.501331 0.000000 11.922825 2.815359 2.495498 5.207046 3.650612 0.000000 10.546275 1.767734 1.336587 3.808182 2.253151 1.453960 0.000000 4.502553 5.087838 5.747845 2.404335 4.451770 7.586371 6.161442 0.000000 12.935272 4.042396 3.009647 6.212581 4.305926 1.407633 2.470649 8.522541 0.000000 12.374112 3.198338 3.698382 5.823518 4.700866 1.406325 2.486796 8.217603 2.434961 0.000000 14.247764 5.187156 4.387402 7.527116 5.691479 2.426981 3.751395 9.869015 1.396294 2.803292 0.000000 13.742793 4.562732 4.882548 7.210573 5.993825 2.424558 3.761012 9.608001 2.800158 1.396545 2.422904 0.000000 3.985537 6.364524 6.659310 3.664160 5.321662 8.710447 7.261487 1.408831 9.548043 9.437049 10.923966 10.827389 0.000000 3.987379 5.241600 6.471338 2.860507 5.278318 7.962028 6.617888 1.406806 9.023683 8.394806 10.305988 9.762655 2.435288 0.000000 14.622207 5.399991 5.162371 7.960894 6.410847 2.800964 4.254829 10.356806 2.422600 2.424885 1.398546 1.399121 11.506275 10.638745 0.000000 5.977083 3.940232 4.286320 1.306267 2.979467 6.235988 4.790384 1.475016 7.114482 6.974911 8.477405 8.360897 2.478110 2.518204 9.029541 0.000000 8.120225 1.772742 2.256749 1.393973 1.343355 3.887901 2.454985 3.706587 4.846140 4.646453 6.177110 6.021988 4.834906 4.253011 6.675527 2.356816 0.000000 2.693688 7.519477 8.015857 4.834049 6.683331 9.987620 8.549289 2.432200 10.870376 10.642206 12.236016 12.034645 1.394699 2.811585 12.770494 3.766164 6.099722 0.000000 2.693927 6.593578 7.861365 4.256101 6.650288 9.340941 8.009138 2.431796 10.412542 9.727536 11.686963 11.083948 2.811015 1.396605 11.993068 3.794016 5.649202 2.445528 0.000000 1.723732 7.593989 8.519478 5.045461 7.230234 10.245451 8.853399 2.778823 11.237289 10.749527 12.560823 12.128481 2.403410 2.403554 12.969955 4.253429 6.415738 1.398567 1.396356 0.000000 12.770004 4.338365 2.738969 6.129406 3.994846 2.168080 2.681882 8.314680 1.092644 3.423605 2.164858 3.892751 9.228047 8.955368 3.414976 6.875703 4.765080 10.579028 10.342701 11.059723 0.000000 11.759842 2.843656 3.979047 5.428944 4.738099 2.175124 2.725028 7.770277 3.427745 1.089753 3.892896 2.153343 9.042791 7.813293 3.408143 6.636919 4.417899 10.178311 9.100271 10.181546 4.330517 0.000000 4.845666 6.606358 6.469875 3.985246 5.140807 8.703652 7.251897 2.173559 9.421747 9.549885 10.814128 10.925213 1.091415 3.426498 11.500733 2.684673 4.933950 2.152152 3.902427 3.393459 8.999360 9.255727 0.000000 4.856693 4.513386 6.110837 2.550180 5.050621 7.308159 6.047743 2.168648 8.442363 7.615424 9.665007 8.955156 3.426326 1.094935 9.894437 2.742686 3.854506 3.906497 2.163038 3.400355 8.484910 6.976838 4.330205 0.000000 15.055629 6.135564 5.065754 8.352224 6.375395 3.414136 4.624721 10.643078 2.155920 3.892967 1.089682 3.410753 11.634828 11.152507 2.160917 9.227838 6.989466 12.967921 12.536863 13.359050 2.489933 4.982541 11.454998 10.557058 0.000000 14.198051 5.179912 5.817211 7.841442 6.851955 3.411767 4.639761 10.211226 3.889603 2.155865 3.409635 1.089456 11.474938 10.247952 2.159964 9.038505 6.745947 12.630141 11.523521 12.630322 4.982183 2.474050 11.642744 9.379478 4.309814 0.000000 15.681165 6.453630 6.231820 9.039446 7.492766 3.890322 5.344177 11.438037 3.409096 3.410679 2.160268 2.160456 12.594131 11.694974 1.089360 10.116991 7.762137 13.854564 13.040759 14.037265 4.314270 4.304135 12.589121 10.928237 2.489091 2.487064 0.000000 6.510607 4.437699 4.110433 2.142174 2.776389 6.348402 4.900766 2.192983 7.062308 7.246762 8.452557 8.606210 2.634509 3.474370 9.141191 1.107139 2.684356 4.027665 4.624432 4.818121 6.679415 7.041105 2.367007 3.830791 9.113867 9.367814 10.228685 0.000000 2.843367 8.495252 8.794792 5.794927 7.454983 10.875435 9.426195 3.424895 11.699115 11.586891 13.079314 12.979419 2.165002 3.901902 13.671118 4.642066 6.998430 1.090379 3.429934 2.166978 11.343917 11.157089 2.487625 4.996830 13.771396 13.604106 14.758835 4.709535 0.000000 2.846484 7.001990 8.542628 4.926648 7.400715 9.804332 8.543894 3.423539 10.935617 10.062702 12.156594 11.381588 3.901494 2.165459 12.360949 4.680649 6.292237 3.431089 1.090524 2.166143 10.949591 9.363804 4.992898 2.498869 13.044105 11.736432 13.380957 5.594495 4.325989 0.000000 1.5556992 0.0761713 0.0730150 -9.99701 -9.97862 -9.97678 -9.96853 -9.93690 -9.93543 -9.93280 -9.93150 -9.93070 -9.92737 -9.92068 -9.91755 -9.91708 -9.91701 -9.91567 -9.20155 -7.73765 -7.02678 -7.01366 -7.01273 -5.75796 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0.24470 0.51817 0.24618 0.51821 0.24417 0.51044 0.23040 0.51313 0.22619 0.51289 0.22628 -0.6331 -1.3417 -0.2568 1.5056 -107.0424 -124.1415 -132.7219 11.7531 2.7838 -3.1997 14.2595 -2.8395 -11.4200 11.7531 2.7838 -3.1997 -334.4637 13.7527 28.0942 -17.7379 27.7450 -2.0431 -41.1074 12.5238 8.3024 26.4192 -15969.4737 -924.3989 -207.8147 460.5474 191.3363 163.0172 -10.9227 28.2936 0.9435 -2709.1635 -3002.6592 -196.3505 -81.2346 2.6639 25.5186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.69859999999983 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.484714 0.000000 10.326140 2.671642 0.000000 6.884257 2.783450 3.622578 0.000000 8.969350 2.679029 1.385536 2.446881 0.000000 12.150986 2.904655 2.476038 5.268806 3.686712 0.000000 10.718643 1.831552 1.347334 3.835811 2.295199 1.465007 0.000000 4.629956 5.195743 5.706983 2.427214 4.349251 7.635329 6.179261 0.000000 13.119692 4.207499 2.899373 6.268353 4.278437 1.425479 2.490853 8.524406 0.000000 12.718794 3.234265 3.766135 5.942405 4.813559 1.422122 2.523563 8.364042 2.455048 0.000000 14.484346 5.360634 4.306856 7.611972 5.684284 2.456054 3.785268 9.904189 1.407695 2.825635 0.000000 14.125549 4.641169 4.932969 7.349153 6.098547 2.457319 3.809644 9.769263 2.829194 1.409684 2.447963 0.000000 4.097104 6.472560 6.602147 3.705202 5.219971 8.724514 7.262272 1.423737 9.483081 9.564362 10.882990 10.955976 0.000000 4.097066 5.393406 6.481345 2.891827 5.209447 8.105200 6.700978 1.425754 9.152673 8.626410 10.484707 10.032293 2.457196 0.000000 14.956998 5.543683 5.154957 8.087846 6.468035 2.840929 4.305651 10.470157 2.450203 2.448491 1.416135 1.414736 11.560610 10.886766 0.000000 6.091908 4.017959 4.255405 1.321153 2.897537 6.252496 4.790172 1.462099 7.087152 7.073763 8.474205 8.465436 2.492959 2.517760 9.091383 0.000000 8.242570 1.840636 2.291003 1.378062 1.349160 3.936207 2.483195 3.700469 4.892201 4.736503 6.243335 6.125013 4.842125 4.268598 6.772166 2.349943 0.000000 2.789069 7.656963 7.978408 4.888811 6.595148 10.043576 8.581274 2.463712 10.851077 10.817107 12.247143 12.219416 1.409357 2.840845 12.882290 3.791811 6.123473 0.000000 2.790380 6.759187 7.873619 4.296356 6.582138 9.502920 8.104401 2.459120 10.557464 9.988079 11.888221 11.389374 2.834762 1.405444 12.273316 3.803031 5.673269 2.471258 0.000000 1.818432 7.754612 8.510649 5.097764 7.153260 10.366052 8.925238 2.811528 11.311835 10.982611 12.681572 12.391942 2.422705 2.426216 13.183696 4.273483 6.444250 1.409820 1.413576 0.000000 12.855681 4.508920 2.535522 6.133889 3.889370 2.172759 2.678594 8.233950 1.094155 3.439193 2.185432 3.923191 9.066662 9.008005 3.449145 6.777925 4.771236 10.459200 10.403738 11.039700 0.000000 12.148201 2.776113 4.104091 5.559374 4.898200 2.187486 2.759754 7.965338 3.451965 1.096657 3.922275 2.171813 9.243477 8.064354 3.439107 6.781113 4.514247 10.423583 9.383162 10.461779 4.347085 0.000000 4.959085 6.686154 6.383256 4.023729 5.031252 8.654164 7.211656 2.185432 9.266219 9.619453 10.669613 10.979150 1.096485 3.451578 11.459860 2.705922 4.934658 2.170092 3.931245 3.418151 8.740714 9.418027 0.000000 4.971294 4.669645 6.135416 2.557611 4.986745 7.489257 6.150652 2.171248 8.634434 7.872640 9.915437 9.263974 3.440179 1.094215 10.202736 2.721869 3.859149 3.934805 2.181082 3.429219 8.608834 7.229268 4.344157 0.000000 15.254527 6.333538 4.953080 8.426450 6.336040 3.446801 4.659043 10.643713 2.169602 3.920988 1.095353 3.441083 11.540343 11.313041 2.180534 9.194703 7.048688 12.925381 12.717373 13.442273 2.517044 5.017627 11.242255 10.802382 0.000000 14.642258 5.225918 5.898265 7.999064 6.984912 3.447205 4.692506 10.417558 3.924392 2.171916 3.441976 1.095199 11.660070 10.556866 2.180440 9.178120 6.859716 12.876329 11.876395 12.951187 5.018369 2.494132 11.757508 9.718640 4.348307 0.000000 16.042270 6.606155 6.226495 9.178474 7.552424 3.936410 5.401104 11.564080 3.442055 3.440745 2.183001 2.180947 12.654822 11.966771 1.095481 10.186387 7.866682 13.977163 13.349479 14.272642 4.356240 4.342158 12.546032 11.265812 2.514006 2.513299 0.000000 6.663446 4.425976 3.981473 2.117639 2.623524 6.226292 4.788109 2.202946 6.863335 7.219504 8.266294 8.565794 2.685609 3.493065 9.032256 1.106223 2.616401 4.092513 4.660751 4.873395 6.401423 7.087475 2.428559 3.816308 8.882864 9.371233 10.119504 0.000000 2.918374 8.627471 8.746208 5.854177 7.366527 10.906047 9.444279 3.459492 11.636077 11.743825 13.039175 13.137380 2.184268 3.934168 13.740515 4.675546 7.024850 1.093423 3.457748 2.178660 11.173875 11.398057 2.512722 5.028194 13.665698 13.829414 14.834184 4.787478 0.000000 2.914128 7.191452 8.582380 4.973299 7.350745 10.022003 8.676052 3.456254 11.155695 10.375819 12.445972 11.756376 3.928200 2.180690 12.726629 4.695268 6.329117 3.455408 1.093587 2.179266 11.087573 9.681493 5.024681 2.532754 13.323079 12.157325 13.784144 5.631848 4.350896 0.000000 1.6296779 0.0738513 0.0707553 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 8315 LenP2D= 26131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1598.44915098519 -1598.41188007973 0.037270905467 -1598.61496413074 -0.203084051019 -1597.86508911933 0.749875011411 -1598.69076546179 -0.825676342460 -1598.75574916113 -0.064983699334 -1598.76111849387 -0.005369332748 -1598.76131930712 -0.000200813248 -1598.76140149083 -0.000082183710 -1598.76140846818 -0.000006977349 -1598.76146368135 -0.000055213164 -1598.76146333270 0.000000348648 -1598.76146381828 -0.000000485584 -1598.76146394593 -0.000000127647 -1598.76146399146 -0.000000045527 -1598.76146399264 -0.000000001189 -1598.76146399272 -0.000000000076 -1598.76146399273 -0.000000000010 -1598.76146399271 0.000000000024 -1598.76146399 19 1.593767261961e+03 -6.739290217192e+03 2.057648493134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49080802e-01 -5.27867982e-01 -1.01023929e-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 17 16 7 7 7 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 0.042676215 -0.012942942 -0.001818890 -0.000651535 -0.042825196 -0.004523010 -0.031716283 0.018895081 0.001027387 -0.018855985 0.004078024 0.000886811 0.037250107 0.015586289 0.001256698 0.007642285 0.006150301 0.001161773 -0.003238851 -0.001533802 0.000076841 -0.018576511 0.010670237 0.001338985 0.000988089 0.010738323 -0.002042134 0.001331977 -0.006605305 0.001333977 -0.004984799 0.008160496 -0.003567213 -0.002304078 -0.009803868 0.003370153 0.000428259 0.006751543 0.000803022 -0.004305698 -0.013056300 -0.001676120 -0.011372403 -0.002922034 -0.000381429 0.020146082 0.002633154 0.000240826 0.013598546 -0.002120318 -0.000202262 0.003391462 0.008035896 0.001077089 -0.007248584 -0.008179888 -0.001040557 -0.018114199 0.008795328 0.001261535 0.001969801 0.000530723 -0.000294297 0.003604025 -0.001985948 0.001492943 -0.001503916 0.002990830 0.000396037 -0.001076494 0.002225310 0.000291117 -0.002398850 0.002504652 -0.001611254 -0.001263613 -0.003461971 0.001542315 -0.004119456 -0.000999651 -0.000165800 -0.004900456 -0.001307525 -0.000064761 0.002273662 0.000916037 0.000110474 0.001331199 -0.001917476 -0.000280256 0.042825196 0.010478549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1598.77686438151 -1598.77707539378 -0.000211012265 -1598.77707564422 -0.000000250443 -1598.77707647957 -0.000000835347 -1598.77713663594 -0.000060156373 -1598.77713678606 -0.000000150116 -1598.77713658109 0.000000204972 -1598.77713686370 -0.000000282610 -1598.77713688466 -0.000000020967 -1598.77713688522 -0.000000000554 -1598.77713688535 -0.000000000129 -1598.77713688533 0.000000000020 -1598.77713689 12 1.592806517208e+03 -6.698065857971e+03 2.037653014249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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0.79994 -1.84895 -0.10054 -1.60707 1.03863 0.09945 0.33948 0.26654 -0.14607 1.26251 0.57989 -0.03173 -2.79254 -0.81420 0.01939 0.04008 -1.24381 -0.37513 2.72267 0.66939 -0.19281 -0.11665 -0.00103 -0.00024 0.02218 0.00044 -0.09285 0.03155 -0.01790 -0.24238 -0.05233 0.02018 -0.00459 -0.07368 -0.00291 -0.09232 0.10774 -0.03083 0.00209 0.01933 -0.00139 0.00149 -0.00565 0.08827 -0.00598 -0.00007 0.01913 0.00044 -0.00354 -0.04952 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 C 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 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 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 0.74384 1.22401 0.97469 1.01025 1.08999 0.92814 1.78288 1.80241 1.80214 0.22876 0.22721 0.22785 0.67144 0.92050 0.91010 0.57716 0.94379 0.97165 0.74110 1.22724 0.97927 1.00571 1.09421 0.87096 1.79187 1.79732 1.80506 0.21109 0.21028 0.20975 0.62309 0.69322 0.78331 0.31758 0.55133 0.82058 1.15999 0.82999 0.90579 0.79560 0.88724 1.06350 0.89194 0.05253 0.21234 0.27565 1.15963 0.83045 0.87813 0.71368 0.92953 1.16487 0.86616 -0.08860 0.27585 0.28650 1.16000 0.83005 0.90744 0.77064 0.89412 1.04852 0.90175 0.06245 0.21056 0.28303 1.17434 0.81388 0.75521 0.44029 0.88299 0.92656 0.80180 -0.20783 -0.24359 0.18181 1.17456 0.81375 0.76698 0.66648 0.92769 0.80760 0.79738 -0.08200 0.16256 0.27424 1.17436 0.81395 0.75775 0.42458 0.91014 0.91924 0.78153 -0.13844 -0.30743 0.21748 1.17440 0.81401 0.75617 0.55862 0.92241 0.93345 0.74953 0.05419 0.17042 0.21703 1.17439 0.81402 0.75261 0.56124 0.93140 0.91368 0.76448 0.09449 0.11886 0.23651 1.17441 0.81414 0.75519 0.52986 0.92568 0.92108 0.75919 0.02853 0.07711 0.23501 1.17441 0.81413 0.75568 0.52450 0.91523 0.92861 0.76204 -0.00612 0.12480 0.23522 1.17441 0.81403 0.75608 0.55619 0.91764 0.94252 0.74208 0.05420 0.15351 0.24025 1.17440 0.81399 0.75718 0.56730 0.93645 0.93569 0.72932 0.09252 0.13206 0.21357 1.17444 0.81416 0.75865 0.52709 0.94240 0.90247 0.75017 0.14769 -0.01217 0.22594 1.17446 0.81400 0.77240 0.55895 0.91037 0.94237 0.70782 0.01078 0.23877 0.19816 1.17451 0.81409 0.78580 0.46921 0.88997 0.81786 0.83259 0.05851 0.17903 0.24900 1.17437 0.81408 0.75281 0.52946 0.93470 0.91361 0.77114 0.07549 0.02239 0.22676 1.17438 0.81407 0.75374 0.52573 0.91082 0.93960 0.76674 -0.04152 0.12745 0.23038 1.17454 0.81396 0.75617 0.63678 0.76459 0.94801 0.80846 -0.03781 -0.00914 0.24785 0.51101 0.20712 0.51464 0.25106 0.51311 0.24412 0.50911 0.20612 0.51519 0.25097 0.51529 0.25246 0.51520 0.25039 0.51019 0.22681 0.51073 0.22755 0.51062 0.22828 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 Cl S N N N 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 -0.036808 0.267017 -0.074579 -0.016198 -0.068558 0.474544 -0.309253 0.446845 -0.350222 -0.361667 -0.220206 -0.228500 -0.350902 -0.352486 -0.230816 -0.328080 -0.270561 -0.214811 -0.201378 -0.103415 0.281872 0.234305 0.242766 0.284770 0.233836 0.232246 0.234419 0.263005 0.261716 0.261099 0.00000 -4.07052592e-01 -3.18629623e-01 2.97244104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0346 -0.8099 0.7555 1.5156 -109.2947 -121.2459 -135.4156 10.1313 -0.6994 0.1236 12.6907 0.7395 -13.4302 10.1313 -0.6994 0.1236 -393.6974 31.7633 23.3483 -26.7231 36.5453 9.0326 -37.6707 15.1483 12.3627 11.7167 -16777.4247 -884.6683 -181.7984 312.3644 -4.2145 73.4956 44.1822 -18.4005 51.7095 -2737.7205 -3160.2692 -200.6650 -43.2149 -16.8349 2.3179 0 -1598.7771369 7.877E-9 2.569E-5 9.4352344,0.5497974,-9.9850318,7.5323659,-0.5200043,0.0918896 C01 [X(C15H10Cl1N3S1)] -0.4070526 -0.3186296 0.2972441 @ -0.000013453 -0.000001420 0.000000802 0.000068037 -0.000016178 0.000007876 -0.000024253 0.000041967 -0.000003792 0.000008523 -0.000111974 0.000032759 0.000031429 -0.000045882 0.000003124 0.000043177 -0.000009565 0.000005479 -0.000060896 -0.000017364 0.000002675 -0.000033032 -0.000006827 0.000000191 -0.000039941 0.000025453 -0.000008002 0.000005928 0.000021616 -0.000002517 0.000020661 -0.000001372 -0.000001968 -0.000000025 0.000005889 0.000005304 0.000026030 -0.000006825 -0.000003699 0.000015710 -0.000009309 0.000001303 -0.000008738 0.000004014 0.000001084 0.000042467 0.000067899 -0.000018730 -0.000086060 0.000079315 -0.000041747 -0.000010735 0.000000739 -0.000002388 -0.000010643 0.000001459 0.000002522 0.000019416 -0.000012135 0.000002638 0.000008657 -0.000001607 -0.000001848 -0.000001159 0.000000946 0.000006977 -0.000000281 -0.000002576 -0.000003025 -0.000001512 -0.000001190 0.000005000 0.000001517 0.000005121 -0.000002992 -0.000000919 0.000005564 0.000002974 0.000001603 0.000004939 0.000001610 -0.000001949 -0.000009789 0.000007159 0.000002205 -0.000006196 -0.000003256 -0.000001761 -0.000004714 0.000004489 289.69859999999983 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000259013 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.69859999999983 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22676.inp" -scrdir="/scratch/" chk=000259013-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 000259013 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 35 32 14 14 14 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 34.9688527 31.9720718 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000035 0.044160 0.014553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.338989e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.8292009662 236 544 236 77 77 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 30 30 30 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 0 289.69859999999983 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.484714 0.000000 10.326140 2.671641 0.000000 6.884257 2.783450 3.622578 0.000000 8.969351 2.679029 1.385537 2.446882 0.000000 12.150987 2.904656 2.476038 5.268806 3.686712 0.000000 10.718644 1.831553 1.347333 3.835812 2.295199 1.465007 0.000000 4.629956 5.195743 5.706983 2.427214 4.349251 7.635329 6.179261 0.000000 13.119692 4.207499 2.899373 6.268353 4.278437 1.425478 2.490853 8.524406 0.000000 12.718795 3.234265 3.766135 5.942405 4.813559 1.422122 2.523563 8.364043 2.455047 0.000000 14.484347 5.360634 4.306857 7.611972 5.684284 2.456054 3.785268 9.904190 1.407696 2.825635 0.000000 14.125549 4.641169 4.932969 7.349152 6.098546 2.457319 3.809644 9.769263 2.829193 1.409684 2.447964 0.000000 4.097104 6.472560 6.602147 3.705202 5.219971 8.724514 7.262272 1.423737 9.483081 9.564362 10.882990 10.955975 0.000000 4.097066 5.393406 6.481345 2.891827 5.209447 8.105201 6.700979 1.425755 9.152673 8.626411 10.484708 10.032293 2.457196 0.000000 14.956998 5.543683 5.154956 8.087846 6.468035 2.840928 4.305651 10.470157 2.450203 2.448491 1.416135 1.414736 11.560609 10.886766 0.000000 6.091908 4.017958 4.255405 1.321153 2.897537 6.252496 4.790172 1.462099 7.087152 7.073763 8.474205 8.465436 2.492959 2.517759 9.091383 0.000000 8.242570 1.840635 2.291003 1.378062 1.349161 3.936207 2.483195 3.700469 4.892201 4.736503 6.243336 6.125013 4.842125 4.268598 6.772166 2.349943 0.000000 2.789068 7.656963 7.978408 4.888811 6.595148 10.043576 8.581274 2.463712 10.851077 10.817107 12.247143 12.219416 1.409358 2.840845 12.882290 3.791811 6.123473 0.000000 2.790380 6.759187 7.873618 4.296355 6.582138 9.502920 8.104401 2.459120 10.557463 9.988079 11.888221 11.389373 2.834761 1.405443 12.273316 3.803030 5.673269 2.471258 0.000000 1.818433 7.754612 8.510649 5.097764 7.153260 10.366052 8.925238 2.811528 11.311835 10.982610 12.681572 12.391941 2.422705 2.426215 13.183695 4.273482 6.444250 1.409820 1.413575 0.000000 12.855681 4.508920 2.535522 6.133889 3.889370 2.172759 2.678594 8.233950 1.094155 3.439193 2.185433 3.923191 9.066662 9.008005 3.449145 6.777925 4.771236 10.459200 10.403738 11.039699 0.000000 12.148201 2.776113 4.104091 5.559374 4.898200 2.187486 2.759754 7.965338 3.451965 1.096657 3.922275 2.171813 9.243477 8.064354 3.439107 6.781113 4.514247 10.423583 9.383162 10.461778 4.347085 0.000000 4.959085 6.686154 6.383255 4.023728 5.031252 8.654164 7.211656 2.185431 9.266219 9.619453 10.669613 10.979149 1.096485 3.451578 11.459860 2.705922 4.934658 2.170093 3.931244 3.418151 8.740714 9.418027 0.000000 4.971294 4.669645 6.135416 2.557611 4.986745 7.489257 6.150652 2.171248 8.634434 7.872640 9.915437 9.263974 3.440179 1.094215 10.202735 2.721868 3.859149 3.934805 2.181082 3.429218 8.608834 7.229268 4.344156 0.000000 15.254528 6.333538 4.953080 8.426450 6.336040 3.446800 4.659042 10.643713 2.169602 3.920987 1.095353 3.441083 11.540343 11.313041 2.180534 9.194703 7.048688 12.925380 12.717373 13.442273 2.517044 5.017627 11.242255 10.802382 0.000000 14.642258 5.225918 5.898265 7.999064 6.984912 3.447204 4.692506 10.417558 3.924391 2.171916 3.441976 1.095199 11.660069 10.556866 2.180440 9.178120 6.859715 12.876329 11.876395 12.951186 5.018369 2.494132 11.757508 9.718640 4.348307 0.000000 16.042271 6.606156 6.226496 9.178475 7.552425 3.936410 5.401104 11.564081 3.442055 3.440745 2.183001 2.180948 12.654822 11.966771 1.095482 10.186387 7.866682 13.977163 13.349479 14.272642 4.356240 4.342159 12.546032 11.265812 2.514006 2.513299 0.000000 6.663446 4.425975 3.981472 2.117639 2.623524 6.226292 4.788109 2.202946 6.863335 7.219504 8.266294 8.565794 2.685610 3.493065 9.032255 1.106224 2.616401 4.092513 4.660751 4.873395 6.401422 7.087475 2.428559 3.816308 8.882864 9.371232 10.119504 0.000000 2.918374 8.627470 8.746207 5.854176 7.366527 10.906047 9.444279 3.459492 11.636076 11.743825 13.039176 13.137380 2.184267 3.934168 13.740514 4.675546 7.024850 1.093423 3.457747 2.178660 11.173875 11.398057 2.512722 5.028194 13.665697 13.829413 14.834184 4.787478 0.000000 2.914129 7.191451 8.582379 4.973299 7.350744 10.022004 8.676052 3.456254 11.155694 10.375819 12.445972 11.756375 3.928200 2.180689 12.726629 4.695267 6.329116 3.455407 1.093587 2.179266 11.087573 9.681493 5.024681 2.532754 13.323079 12.157325 13.784144 5.631848 4.350896 0.000000 C15H10ClN3S 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 0 289.69859999999983 AuxInfo=1/0/N:15,11,12,9,10,13,14,18,19,16,8,6,20,7,17,1,4,3,5,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:30ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;;s2s3s6;;s6;s6;s9;s10;s8;s8;s11s12;s4s8;s2s4s5;s13;s14;s1s18s19;s9;s10;s13;s14;s11;s12;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6296781 0.0738513 0.0707553 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= 11026 NPrTT= 55726 LenC2= 8315 LenP2D= 26131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1598.48384028515 -1598.41023884035 0.073601444793 -1598.62033022446 -0.210091384105 -1597.87538139656 0.744948827895 -1598.70423989320 -0.828858496636 -1598.76851765617 -0.064277762976 -1598.77655211496 -0.008034458790 -1598.77690870222 -0.000356587257 -1598.77698958178 -0.000080879556 -1598.77700450085 -0.000014919074 -1598.77710253298 -0.000098032126 -1598.77710161308 0.000000919893 -1598.77710284223 -0.000001229149 -1598.77710290267 -0.000000060436 -1598.77710296373 -0.000000061063 -1598.77710296710 -0.000000003372 -1598.77710296733 -0.000000000222 -1598.77710296736 -0.000000000037 -1598.77710296739 -0.000000000022 -1598.77710297 19 1.592806808921e+03 -6.698066618812e+03 2.037653505957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727736. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 2.40D+03 4.04D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 3.38D+02 3.60D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 2.33D+00 1.96D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 2.41D-03 5.91D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 8.16D-07 1.13D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 1.11D-10 8.50D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 1.63D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 601.495 5.699 191.667 0.648 0.685 77.717 1079.275 14.636 479.736 5.723 -4.740 119.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.100S 2018-02-21T14:43:04.000+01:00 -100.71849 -88.13498 -14.04427 -14.04412 -14.02912 -10.00239 -9.98870 -9.98399 -9.97216 -9.94303 -9.94138 -9.94060 -9.93946 -9.93832 -9.93419 -9.92488 -9.92229 -9.92151 -9.91955 -9.91880 -9.19749 -7.73619 -7.02322 -7.00971 -7.00903 -5.75695 -5.75410 -5.74822 -0.96460 -0.88585 -0.82822 -0.80066 -0.78357 -0.76034 -0.74514 -0.70957 -0.70227 -0.69159 -0.68827 -0.62336 -0.59087 -0.58413 -0.56619 -0.55255 -0.53717 -0.50996 -0.48956 -0.47597 -0.45574 -0.43853 -0.42724 -0.42325 -0.41560 -0.41073 -0.40507 -0.40143 -0.38821 -0.38433 -0.38015 -0.37539 -0.35612 -0.34560 -0.33558 -0.33520 -0.32658 -0.31514 -0.30678 -0.28277 -0.27747 -0.27034 -0.26620 -0.25794 -0.24761 -0.24098 -0.23946 -0.21813 -0.21017 -0.12948 -0.08810 -0.06665 -0.05140 -0.04229 -0.02992 -0.02691 -0.00984 0.01330 0.03144 0.08091 0.08810 0.09025 0.09676 0.10204 0.11892 0.12204 0.13052 0.13339 0.13984 0.14784 0.15090 0.15689 0.16869 0.17907 0.19700 0.20212 0.20426 0.21180 0.21662 0.23830 0.24844 0.25203 0.25781 0.26660 0.26861 0.27315 0.28423 0.29320 0.29659 0.30848 0.31064 0.31781 0.31789 0.32416 0.33335 0.33395 0.34032 0.34333 0.35566 0.35700 0.36384 0.36706 0.37176 0.37381 0.37536 0.37629 0.38257 0.39067 0.39382 0.39612 0.40470 0.40540 0.41943 0.42534 0.43386 0.44209 0.44457 0.45027 0.46159 0.47492 0.47587 0.48550 0.49829 0.51178 0.52260 0.53262 0.54352 0.54894 0.57195 0.59426 0.59616 0.60142 0.60633 0.60964 0.61248 0.61527 0.62627 0.63704 0.64553 0.65045 0.66478 0.67390 0.67670 0.67905 0.69937 0.72431 0.74652 0.76424 0.80241 0.82624 0.86474 0.86743 0.88245 0.91024 0.91952 0.92909 0.93933 0.95031 0.97160 0.97550 0.98708 0.99836 1.02590 1.03997 1.06825 1.10675 1.11868 1.15136 1.16188 1.18022 1.21504 1.22789 1.25995 1.29885 1.33300 1.34481 1.42967 1.46003 1.47184 1.52502 5.07489 5.10794 5.21146 5.85947 5.89168 5.89435 7.47668 8.79420 22.25596 22.30804 22.42018 22.46925 22.49352 22.54189 22.54244 22.56045 22.59064 22.64557 22.66680 22.67702 22.67984 22.74829 22.76245 31.43395 31.51241 31.54569 191.74738 217.69598 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 Cl S N N N 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 -0.036766 0.266953 -0.074616 -0.016264 -0.068587 0.474605 -0.309201 0.446850 -0.350275 -0.361675 -0.220224 -0.228492 -0.350788 -0.352557 -0.230825 -0.327969 -0.270427 -0.214770 -0.201347 -0.103539 0.281879 0.234304 0.242722 0.284758 0.233840 0.232237 0.234420 0.262982 0.261697 0.261075 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 Cl S N N N C C C C C C C C C C C C C C C -0.036766 0.266953 -0.074616 -0.016264 -0.068587 0.474605 -0.309201 0.446850 -0.068396 -0.127371 0.013617 0.003744 -0.108066 -0.067799 0.003595 -0.064987 -0.270427 0.046927 0.059729 -0.103539 0.00000 -4.04609866e-01 -3.55769330e-01 2.55035304e-01 6.01494840e+02 5.69916929e+00 1.91667384e+02 6.47538935e-01 6.85314019e-01 7.77168876e+01 -12.7367 -2.2887 -0.0023 0.0014 0.0015 2.2177 12.8526 23.4603 33.9395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3577 23.4502 33.9354 44.4399 62.3522 106.2436 127.5337 147.8835 168.9856 206.0815 225.9087 290.0216 311.6031 315.3549 371.7428 382.8150 395.2636 398.7007 412.5356 476.2428 486.5358 506.1940 591.1360 601.0546 608.2566 612.3466 619.1927 629.0487 654.1617 693.8358 713.8296 720.5600 771.1168 777.8417 826.6582 844.3303 850.9350 853.4784 934.2220 937.9674 955.8672 986.7499 987.7664 988.2097 997.8665 998.6573 1005.8975 1026.7683 1041.7549 1068.5446 1086.5251 1095.5593 1112.1626 1175.0684 1176.7450 1191.9401 1219.9849 1237.7469 1288.1329 1304.2761 1321.8619 1365.6771 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