Gaussian 09 GINC-KIMIK2022 CBGUSER 000202704 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.0069609999998 0 1 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8046.inp" -scrdir="/scratch/" chk=000202704.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 000202704 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 35 35 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 6 7 26 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.7263 1.7265 1.6824 1.4902 1.8384 1.8392 0.9934 1.3946 1.3941 1.394 1.3951 1.3996 1.0959 1.3999 1.0932 1.4007 1.0951 1.4003 1.0977 1.3975 1.0894 1.3975 1.0894 1.3967 1.0898 1.3966 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 3 3 3 3 3 3 4 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 5 6 7 6 7 7 26 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 112.1338 101.6754 102.956 117.5642 115.4449 105.2289 114.3408 119.6765 118.4543 121.8611 121.1781 117.0253 121.7919 119.3522 121.4761 119.1661 119.3507 121.7953 118.8536 119.2651 121.9085 118.8242 119.3699 121.5417 119.0883 118.4888 120.8278 120.6825 118.5215 120.813 120.6654 118.5523 120.7248 120.7222 118.4794 120.7559 120.7645 118.7412 118.7876 122.471 118.7216 118.7937 122.4847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 26 26 26 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 -4.2358 -130.6887 120.4806 -19.0387 159.9469 -141.8489 37.1367 88.0305 -92.9839 53.6404 -125.5846 176.1612 -3.0638 -52.4909 128.2841 179.996 0.8633 1.0461 -178.0867 179.9236 -0.6231 -1.1141 178.3392 -179.5963 0.16 -0.4086 179.3477 179.7736 -0.1086 0.5537 -179.3285 -0.2977 -179.9731 178.8552 -0.8202 0.0424 179.9558 -179.7211 0.1923 0.4323 -179.8789 -179.038 0.6508 -0.3261 179.8431 179.559 -0.2718 179.7987 -0.3659 -0.5254 179.31 -179.8643 0.175 0.2221 -179.7386 -179.8667 0.298 0.4445 -179.3908 -179.9925 -0.0318 -0.1618 179.7989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7490 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.34D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00207 0.00378 0.01568 0.01604 0.01887 0.02098 0.02100 0.02105 0.02110 0.02115 0.02117 0.02119 0.02122 0.02128 0.02136 0.02146 0.02161 0.02284 0.02376 0.02448 0.06882 0.08722 0.11048 0.11576 0.14552 0.15053 0.15813 0.16001 0.16004 0.16007 0.16079 0.16184 0.17031 0.18979 0.21516 0.22009 0.22136 0.23010 0.23327 0.23511 0.23709 0.23920 0.24674 0.24997 0.25029 0.25911 0.28165 0.32897 0.33858 0.33972 0.34155 0.34234 0.34632 0.34848 0.34871 0.34886 0.35477 0.40860 0.41842 0.41914 0.42387 0.42462 0.45612 0.45906 0.46007 0.46299 0.46467 0.46806 0.47341 0.48851 0.52294 RFO step: Lambda=-8.16905080D-08. 1 2 0.00143136 0.00000077 0.00000036 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.43997 3.43928 3.31593 3.02898 3.49991 3.52277 1.87210 2.67188 2.67261 2.67323 2.67264 2.66819 2.06730 2.66813 2.06942 2.66812 2.07017 2.66848 2.07050 2.66326 2.06623 2.66457 2.06649 2.66238 2.06613 2.66228 2.06636 2.06292 1.70545 1.80340 1.99960 1.93795 1.93477 1.98468 2.12863 2.04861 2.10589 2.12619 2.05278 2.10419 2.09085 2.09798 2.09371 2.09314 2.10474 2.08523 2.09321 2.09364 2.09613 2.09372 2.08224 2.10713 2.07299 2.10795 2.10222 2.07122 2.10970 2.10227 2.07069 2.10854 2.10393 2.07109 2.10905 2.10304 2.07501 2.07559 2.13255 2.07421 2.07599 2.13298 -0.80766 -2.95928 1.34020 -0.46896 2.66115 -2.66615 0.46397 1.40708 -1.74599 0.69925 -2.43457 2.92782 -0.20600 -1.11173 2.03764 -3.13748 0.04263 0.01596 -3.08712 3.13538 -0.02842 -0.01753 3.10185 -3.14030 -0.01232 -0.00671 3.12128 3.13937 0.01300 0.00545 -3.12093 -0.00051 -3.13493 3.10266 -0.03176 0.00116 3.14030 -3.12697 0.01217 0.00357 3.13953 -3.11578 0.02019 0.00131 -3.13937 3.12747 -0.01322 3.13738 -0.01370 -0.01137 3.12075 -3.13986 0.00577 0.00417 -3.13338 -3.13892 0.01215 0.00828 -3.12383 3.13862 -0.00701 -0.00388 3.13367 0.00002 0.00001 -0.00010 -0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00015 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00012 0.00017 0.00005 0.00008 0.00008 -0.00029 0.00022 -0.00003 0.00005 -0.00002 -0.00006 0.00007 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00263 0.00246 0.00270 0.00037 0.00050 0.00035 0.00049 0.00042 0.00056 -0.00063 -0.00067 -0.00069 -0.00073 -0.00075 -0.00079 0.00020 0.00024 0.00006 0.00010 -0.00017 -0.00014 -0.00004 -0.00001 -0.00007 -0.00004 -0.00003 0.00001 0.00009 0.00007 0.00005 0.00003 -0.00003 -0.00002 -0.00007 -0.00006 0.00000 -0.00003 -0.00003 -0.00007 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 -0.00005 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00008 0.00006 0.00006 0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00010 0.00009 -0.00035 -0.00013 0.00011 0.00003 -0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00004 0.00002 0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00018 -0.00004 0.00018 0.00007 0.00003 -0.00045 0.00020 0.00012 -0.00014 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00014 0.00015 0.00001 -0.00005 0.00004 0.00001 0.00010 -0.00011 -0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00006 -0.00001 0.00008 -0.00006 0.00000 0.00006 -0.00009 0.00002 0.00007 -0.00007 0.00000 0.00007 -0.00106 -0.00121 -0.00076 -0.00020 0.00028 -0.00042 0.00005 -0.00013 0.00034 0.00007 -0.00011 0.00042 0.00025 0.00018 0.00000 0.00025 0.00004 -0.00024 -0.00045 -0.00035 -0.00037 0.00012 0.00010 -0.00028 -0.00042 -0.00010 -0.00024 0.00043 0.00048 0.00026 0.00031 0.00017 -0.00009 0.00038 0.00012 -0.00002 -0.00006 0.00013 0.00009 0.00007 -0.00005 0.00008 -0.00003 -0.00029 -0.00030 -0.00034 -0.00035 -0.00001 0.00002 0.00025 0.00027 -0.00015 -0.00002 -0.00011 0.00001 -0.00011 -0.00013 0.00001 -0.00002 0.00031 0.00018 0.00031 0.00019 0.00007 0.00006 -0.00050 -0.00015 0.00016 0.00003 -0.00006 0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00001 0.00007 0.00002 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00014 0.00023 0.00016 0.00011 -0.00075 0.00041 0.00009 -0.00009 0.00001 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00012 0.00012 0.00003 -0.00002 0.00000 0.00003 0.00016 -0.00018 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00007 0.00000 0.00007 -0.00006 -0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00006 -0.00001 0.00006 0.00157 0.00125 0.00194 0.00017 0.00078 -0.00007 0.00054 0.00029 0.00090 -0.00056 -0.00078 -0.00027 -0.00049 -0.00057 -0.00079 0.00045 0.00028 -0.00017 -0.00035 -0.00052 -0.00051 0.00008 0.00009 -0.00035 -0.00046 -0.00013 -0.00024 0.00052 0.00055 0.00031 0.00033 0.00014 -0.00011 0.00031 0.00007 -0.00002 -0.00009 0.00009 0.00002 0.00004 -0.00005 0.00003 -0.00007 -0.00035 -0.00031 -0.00037 -0.00033 -0.00006 -0.00002 0.00019 0.00023 -0.00016 -0.00003 -0.00008 0.00004 -0.00003 -0.00008 0.00007 0.00002 0.00034 0.00021 0.00030 0.00017 3.44004 3.43934 3.31543 3.02884 3.50006 3.52279 1.87203 2.67189 2.67259 2.67326 2.67259 2.66819 2.06730 2.66816 2.06941 2.66818 2.07019 2.66854 2.07048 2.66328 2.06622 2.66455 2.06648 2.66237 2.06612 2.66229 2.06635 2.06298 1.70558 1.80363 1.99976 1.93806 1.93402 1.98509 2.12872 2.04852 2.10589 2.12613 2.05283 2.10420 2.09086 2.09801 2.09368 2.09314 2.10461 2.08535 2.09324 2.09361 2.09612 2.09374 2.08240 2.10695 2.07295 2.10794 2.10227 2.07118 2.10968 2.10232 2.07062 2.10854 2.10401 2.07103 2.10905 2.10310 2.07494 2.07559 2.13262 2.07415 2.07598 2.13305 -0.80609 -2.95803 1.34214 -0.46879 2.66193 -2.66621 0.46451 1.40738 -1.74509 0.69868 -2.43535 2.92755 -0.20648 -1.11230 2.03685 -3.13703 0.04291 0.01578 -3.08746 3.13487 -0.02893 -0.01745 3.10194 -3.14065 -0.01278 -0.00683 3.12104 3.13989 0.01354 0.00576 -3.12059 -0.00037 -3.13504 3.10297 -0.03169 0.00115 3.14022 -3.12688 0.01219 0.00361 3.13948 -3.11575 0.02012 0.00097 -3.13968 3.12710 -0.01355 3.13732 -0.01371 -0.01118 3.12098 -3.14002 0.00574 0.00409 -3.13334 -3.13895 0.01208 0.00835 -3.12380 3.13896 -0.00680 -0.00357 3.13385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.004363 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383171e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 6 7 26 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.8204 1.82 1.7547 1.6029 1.8521 1.8642 0.9907 1.4139 1.4143 1.4146 1.4143 1.4119 1.094 1.4119 1.0951 1.4119 1.0955 1.4121 1.0957 1.4093 1.0934 1.41 1.0935 1.4089 1.0933 1.4088 1.0935 -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 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 4 4 4 5 5 6 3 3 3 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 3 3 3 3 3 3 4 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 5 6 7 6 7 7 26 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 118.1969 97.715 103.3273 114.5687 111.0365 110.8539 113.7138 121.9614 117.3769 120.6584 121.8219 117.6154 120.5612 119.7968 120.2057 119.9607 119.9282 120.5925 119.4748 119.9321 119.9565 120.0991 119.9611 119.3035 120.7296 118.7737 120.7765 120.4486 118.6719 120.8767 120.4512 118.642 120.8107 120.5464 118.6648 120.8399 120.4953 118.8892 118.9227 122.1859 118.8434 118.9452 122.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 26 26 26 8 10 8 10 8 10 9 11 9 11 9 11 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 -46.2757 -169.5542 76.7881 -26.8697 152.4728 -152.7589 26.5836 80.6199 -100.0377 40.0639 -139.4907 167.7519 -11.8027 -63.6972 116.7482 -179.7646 2.4423 0.9142 -176.8789 179.6443 -1.6285 -1.0042 177.723 -179.926 -0.7058 -0.3843 178.8359 179.8726 0.7446 0.3121 -178.8159 -0.0293 -179.6182 177.7692 -1.8197 0.0667 179.9261 -179.1622 0.6971 0.2044 179.882 -178.5209 1.1566 0.0753 -179.8725 179.1907 -0.7572 179.7584 -0.7847 -0.6513 178.8057 -179.9008 0.3306 0.2392 -179.5294 -179.847 0.6963 0.4746 -178.9821 179.8299 -0.4017 -0.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.0069609999998 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.107527 0.000000 6.314461 6.315279 0.000000 6.866085 6.908282 1.682419 0.000000 7.120700 7.053297 1.490181 2.634461 0.000000 4.476113 7.055419 1.838416 2.731692 2.852340 0.000000 7.026128 4.476963 1.839186 2.756924 2.821047 2.922104 0.000000 3.988740 7.515263 2.804204 2.939674 4.011165 1.394630 3.679923 0.000000 6.899339 3.989284 2.824941 3.228652 4.084429 3.355160 1.393972 3.631692 0.000000 3.990140 7.550888 2.786686 4.011780 3.294864 1.394115 3.713865 2.437451 4.273339 0.000000 8.064893 3.989356 2.767752 3.837708 3.115789 4.019986 1.395051 4.974713 2.436876 4.504079 0.000000 2.693152 8.394115 4.108780 4.317152 5.198229 2.411944 4.890186 1.399606 4.705974 2.816899 6.135985 0.000000 7.853752 2.693028 4.123105 4.534701 5.231879 4.663558 2.411651 4.918849 1.399945 5.420538 2.815348 5.854329 0.000000 2.693137 8.425535 4.097142 5.111969 4.665784 2.411391 4.915781 2.815378 5.219040 1.400723 5.759078 2.449352 6.283136 0.000000 8.898884 2.693292 4.084621 4.990356 4.513176 5.164749 2.413145 5.984320 2.816476 5.604270 1.400325 7.060436 2.449443 6.739472 0.000000 1.726300 8.791008 4.588183 5.204510 5.434189 2.749829 5.375296 2.403677 5.372862 2.404755 6.439581 1.397460 6.448208 1.396674 7.364094 0.000000 8.779938 1.726458 4.588935 5.243870 5.374061 5.397812 2.750509 5.931652 2.404380 5.967708 2.403430 6.912442 1.397465 6.943043 1.396590 7.341492 0.000000 4.850446 7.446225 2.952422 2.475877 4.264371 2.177606 3.717143 1.095877 3.486456 3.434006 5.091023 2.157501 4.769188 3.911079 6.048478 3.396437 5.886610 0.000000 6.304346 4.845113 2.992322 3.022716 4.431204 3.104852 2.178099 2.959550 1.093210 4.189801 3.433561 3.969335 2.152218 4.958702 3.909611 4.838808 3.392434 2.646231 0.000000 4.847154 7.511790 2.930504 4.413931 2.985075 2.181004 3.781999 3.436281 4.607497 1.095117 4.243584 3.911832 5.658528 2.154164 5.363777 3.394100 5.953721 4.348854 4.765639 0.000000 8.415915 4.851909 2.891686 4.097495 2.675770 4.285155 2.180188 5.418087 3.435917 4.597706 1.097687 6.587006 3.912991 5.927406 2.158793 6.772261 3.397315 5.615583 4.348780 4.115232 0.000000 2.842615 8.952431 4.974102 4.896580 6.131464 3.406595 5.675026 2.169926 5.295556 3.906252 6.982792 1.089444 6.371231 3.432423 7.836414 2.166458 7.545300 2.492100 4.409294 5.001088 7.508296 0.000000 8.052977 2.841930 4.994662 5.212258 6.207632 5.318259 3.406083 5.326988 2.170028 6.105833 3.904661 6.114926 1.089388 6.806577 3.432308 6.786363 2.166236 5.089981 2.485623 6.465482 5.002264 6.471225 0.000000 2.843716 9.003185 4.956774 6.100121 5.321259 3.405824 5.713178 3.905060 6.084984 2.170106 6.389761 3.433113 7.054867 1.089755 7.319176 2.166426 7.593646 5.000690 5.919089 2.485605 6.464073 4.326315 7.592556 0.000000 9.785197 2.844600 4.937483 5.901254 5.113897 6.080279 3.407452 6.991497 3.906102 6.390708 2.170011 8.055235 3.433400 7.536883 1.089679 8.269078 2.166734 7.095011 4.999189 6.003854 2.491323 8.867171 4.326455 8.020811 0.000000 7.606152 7.531011 2.279275 0.993402 2.696814 3.500868 3.456680 3.774335 4.077999 4.673069 4.314070 5.108008 5.312807 5.807736 5.498736 5.958784 5.890195 3.306551 3.961333 4.954892 4.380897 5.665306 6.024352 6.751687 6.311427 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71846 -100.71772 -76.46921 -18.78543 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 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AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.701481 0.000000 6.464266 6.477488 0.000000 6.965856 7.120996 1.754715 0.000000 7.246780 7.175066 1.602869 2.882033 0.000000 4.613289 7.361915 1.852070 2.716937 2.909977 0.000000 7.339350 4.614212 1.864168 2.839402 2.861727 3.059971 0.000000 4.102254 7.780034 2.863844 2.963870 4.164903 1.413896 3.800928 0.000000 7.487705 4.101183 2.873537 3.210340 4.164671 3.644917 1.414613 3.888988 0.000000 4.101221 7.997919 2.799880 3.996299 3.235666 1.414282 3.924080 2.457358 4.698046 0.000000 8.229522 4.101401 2.814174 4.036175 3.117369 4.077337 1.414300 5.033337 2.456807 4.589251 0.000000 2.789048 8.744889 4.171993 4.338952 5.319723 2.444740 5.053374 1.411943 5.067573 2.836775 6.201078 0.000000 8.489868 2.788643 4.183884 4.562235 5.298922 4.946748 2.446957 5.164957 1.411912 5.865913 2.838165 6.222059 0.000000 2.789137 8.939234 4.129185 5.104127 4.626679 2.446714 5.147179 2.839847 5.714395 1.411906 5.844880 2.467073 6.816957 0.000000 9.154825 2.789080 4.143519 5.179315 4.518830 5.275677 2.447255 6.077982 2.838802 5.779736 1.412101 7.180351 2.467930 6.928301 0.000000 1.820355 9.256758 4.644081 5.215515 5.481084 2.792943 5.589013 2.428064 5.841660 2.425980 6.518854 1.409336 6.945784 1.408871 7.527822 0.000000 9.248867 1.819987 4.657627 5.366551 5.414386 5.606845 2.794228 6.105702 2.427356 6.303608 2.426388 7.163481 1.410028 7.333003 1.408818 7.690675 0.000000 4.964435 7.604930 3.010892 2.518946 4.470254 2.179960 3.771391 1.093966 3.585848 3.447111 5.136924 2.175576 4.862861 3.933187 6.102814 3.422884 5.963040 0.000000 7.062113 4.959832 3.023705 2.866977 4.525165 3.471274 2.185669 3.329641 1.095092 4.702527 3.450945 4.485274 2.171240 5.584757 3.933801 5.466836 3.420600 2.792805 0.000000 4.967262 7.981185 2.897887 4.364696 2.793044 2.178891 3.978059 3.446988 5.005116 1.095485 4.326858 3.931929 6.098117 2.178284 5.553358 3.423717 6.303866 4.347673 5.218205 0.000000 8.382654 4.974223 2.899564 4.318662 2.611795 4.218134 2.171998 5.383499 3.442655 4.488149 1.095664 6.521253 3.933583 5.801271 2.185337 6.670048 3.428406 5.619591 4.347400 3.981247 0.000000 2.916546 9.268994 5.047258 4.931498 6.287409 3.441454 5.821962 2.183811 5.617406 3.930037 7.044619 1.093402 6.701446 3.452943 7.942014 2.177975 7.767409 2.517952 4.880396 5.025101 7.456397 0.000000 8.848450 2.915952 5.058232 5.193053 6.287158 5.650232 3.444068 5.626127 2.184961 6.632458 3.931617 6.580803 1.093542 7.462172 3.453852 7.413248 2.178743 5.200693 2.512009 6.979879 5.027062 6.899710 0.000000 2.918634 9.587386 4.983622 6.086822 5.231541 3.443173 5.963042 3.933098 6.619836 2.184096 6.483227 3.453665 7.651603 1.093349 7.534378 2.178553 8.038783 5.026308 6.581332 2.521394 6.319006 4.349220 8.329818 0.000000 9.947734 2.917964 4.998511 6.128140 5.101033 6.151484 3.443907 7.052265 3.932196 6.496802 2.184684 8.119759 3.454283 7.639849 1.093473 8.354004 2.178064 7.141555 5.027157 6.125335 2.532563 8.922475 4.349729 8.138361 0.000000 7.943102 7.181806 2.336379 0.990671 3.085123 3.637810 3.167360 3.953388 3.560537 4.843900 4.184356 5.323292 4.780174 6.017869 5.263092 6.191071 5.486237 3.446883 3.337098 5.072529 4.419440 5.884565 5.413292 6.964545 6.151761 0.000000 0.5827276 0.1463559 0.1311891 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7419 LenP2D= 23334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.22D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 194 194 194 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1872.92239153968 -1872.84617136401 0.076220175673 -1873.19807653948 -0.351905175472 -1873.27225695704 -0.074180417554 -1873.40291540326 -0.130658446221 -1873.41022862724 -0.007313223980 -1873.41259573728 -0.002367110038 -1873.41296125663 -0.000365519350 -1873.41298286461 -0.000021607980 -1873.41315321911 -0.000170354503 -1873.41315148671 0.000001732396 -1873.41315460173 -0.000003115014 -1873.41315467644 -0.000000074715 -1873.41315481608 -0.000000139640 -1873.41315481821 -0.000000002131 -1873.41315481846 -0.000000000248 -1873.41315481851 -0.000000000045 -1873.41315481852 -0.000000000014 -1873.41315482 18 1.868022321243e+03 -7.332983683827e+03 2.137421022477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57051998e-03 4.20350775e-01 4.79886897e-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 17 17 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035970270 0.026197139 -0.002094680 -0.035344342 0.026882469 -0.002217361 0.004434298 0.086524615 0.049656428 0.001278258 -0.012156822 0.033124507 -0.006093936 -0.087225313 -0.081216128 -0.011513351 -0.013916369 0.002785743 0.010104269 -0.013395429 -0.001472330 0.001807650 0.004616975 0.014490031 0.001882622 0.008780557 0.008847794 0.002477536 0.001354221 -0.013763729 -0.007592104 -0.005613426 -0.011617433 -0.000738100 -0.000152706 0.006014330 0.004235134 0.002313214 0.005662951 -0.001220054 -0.001944355 -0.007076883 -0.001475531 -0.004098273 -0.004769784 -0.016039589 -0.011291152 0.001297764 0.015415062 -0.012114805 0.000474100 -0.000749795 -0.002114145 -0.002143245 0.001397285 -0.000970990 0.000029514 -0.001801606 -0.001550957 0.001280633 0.003094331 0.000095445 0.002456417 0.001650224 0.001363415 0.002025449 -0.000861957 0.002356965 0.001517265 0.001660556 0.000932190 -0.001922441 -0.002395034 0.000255925 -0.001504514 0.000417906 0.004871615 0.000135602 0.087225313 0.020225120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1873.43955080611 -1873.43962039824 -0.000069592133 -1873.43961932272 0.000001075523 -1873.43962086952 -0.000001546799 -1873.43962091476 -0.000000045244 -1873.43962097661 -0.000000061844 -1873.43962097764 -0.000000001027 -1873.43962097777 -0.000000000139 -1873.43962097776 0.000000000009 -1873.43962097781 -0.000000000045 -1873.43962098 10 1.866783629114e+03 -7.259088646069e+03 2.101167137633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718994 -100.716501 -76.477502 -18.795594 -18.738986 -9.990416 -9.987744 -9.947570 -9.946625 -9.946137 -9.943303 -9.941823 -9.941694 -9.941492 -9.941170 -9.939962 -9.939585 -9.197999 -9.195512 -7.023798 -7.021303 -7.010098 -7.009570 -7.007608 -7.007095 -6.450471 -4.668324 -4.665851 -4.664651 -0.952070 -0.876754 -0.830688 -0.828274 -0.783428 -0.780108 -0.713305 -0.710736 -0.705316 -0.689758 -0.608471 -0.586823 -0.583492 -0.562910 -0.542758 -0.497118 -0.483631 -0.454488 -0.445019 -0.440019 -0.433782 -0.422726 -0.410468 -0.408159 -0.406249 -0.383893 -0.373370 -0.370086 -0.350183 -0.348021 -0.343773 -0.339857 -0.319944 -0.311553 -0.305485 -0.284293 -0.281559 -0.280334 -0.261607 -0.258046 -0.249113 -0.241639 -0.239147 -0.228181 -0.090208 -0.074436 -0.068533 -0.066703 -0.030975 -0.027313 -0.018885 0.014218 0.038410 0.053462 0.063422 0.080475 0.084343 0.097724 0.112785 0.117206 0.130037 0.131201 0.142961 0.158786 0.162556 0.182081 0.184162 0.188833 0.193497 0.199141 0.242963 0.245308 0.262527 0.277113 0.280756 0.286433 0.299642 0.302589 0.311211 0.314284 0.318718 0.322581 0.336567 0.338822 0.345889 0.355575 0.361416 0.366817 0.370326 0.376178 0.384385 0.385040 0.387066 0.395199 0.399695 0.402856 0.411031 0.426765 0.433621 0.436152 0.456433 0.466516 0.476590 0.493712 0.513008 0.528402 0.571609 0.585486 0.591513 0.595696 0.596435 0.607525 0.610293 0.613935 0.638005 0.668695 0.672758 0.677418 0.692057 0.703622 0.711697 0.722132 0.739956 0.753477 0.765857 0.783142 0.794576 0.803210 0.811924 0.840875 0.871665 0.872609 0.914560 0.922711 0.926891 0.949808 0.963046 0.974111 1.000228 1.017666 1.025562 1.050289 1.086110 1.109982 1.144472 1.160314 1.208054 1.234170 1.301283 1.330857 1.417822 1.432011 1.464084 1.629986 4.673871 4.732783 4.816200 5.859086 5.861628 5.890968 5.893609 5.893996 5.896883 6.364322 8.786622 8.793874 22.255929 22.274165 22.488020 22.504536 22.538940 22.541610 22.600470 22.618474 22.662243 22.666222 22.740638 22.753753 41.432731 41.522018 166.752003 217.687554 217.694049 137.016881 137.016880 106.132383 29.118324 29.119115 15.956710 15.956677 15.954030 15.953950 15.954969 15.954791 15.954833 15.954866 15.954885 15.954993 15.954685 15.954881 21.398092 21.398085 20.479019 20.479014 20.497485 20.497733 20.497484 20.497716 15.604050 14.667345 14.669762 14.673620 2.609613 2.752310 1.865516 1.858596 2.288672 2.287526 1.628604 1.626255 2.100329 2.070312 2.110015 1.487913 1.487292 1.688097 1.576645 1.298240 1.541406 1.729821 1.422751 1.535072 1.530926 1.507978 1.194120 1.386657 1.566889 2.024913 1.277678 1.144872 1.845696 1.778147 1.546405 1.410415 2.229841 1.731058 1.787722 2.372659 2.385004 2.242951 1.160253 1.174077 1.884567 1.933818 1.964585 2.122342 1.647930 1.384539 1.577487 1.441347 2.571358 2.670583 2.779015 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|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 0.74384 1.22401 0.97465 1.01032 1.08951 0.92813 1.78810 1.79604 1.80331 0.22856 0.22813 0.22718 0.73574 0.83461 0.93145 0.68596 0.84673 0.96451 0.74384 1.22401 0.97466 1.01032 1.08966 0.92810 1.78834 1.79592 1.80318 0.22850 0.22805 0.22730 0.73914 0.83420 0.92850 0.68850 0.83909 0.96745 0.74224 1.22731 0.95434 1.02608 1.01574 0.38508 1.83259 1.83158 1.82715 0.16410 0.16472 0.16578 0.61021 0.58509 0.53245 0.31616 0.30712 0.19997 1.13238 0.85951 0.93617 0.95612 1.20553 1.16552 1.06028 0.47684 0.44817 0.43552 1.13271 0.85906 0.96376 1.01016 1.22643 1.05916 1.02777 0.49429 0.42433 0.41826 1.17435 0.81405 0.73503 0.59866 0.85561 0.83775 0.92327 0.06139 0.16940 -0.01712 1.17437 0.81402 0.73345 0.60943 0.86264 0.84968 0.89534 0.06747 0.11693 0.05759 1.17441 0.81404 0.75737 0.54475 0.86409 0.79826 0.94220 0.05613 0.08621 0.17894 1.17441 0.81404 0.75594 0.54160 0.88165 0.82321 0.89967 0.09243 0.06085 0.17662 1.17441 0.81404 0.75727 0.54447 0.85947 0.81040 0.93274 0.06352 0.17092 0.14360 1.17442 0.81403 0.75698 0.55432 0.85966 0.84586 0.89569 0.01135 0.18812 0.16896 1.17438 0.81408 0.75420 0.52027 0.87083 0.82641 0.91876 0.07557 0.18680 0.06079 1.17438 0.81409 0.75464 0.51603 0.86822 0.85723 0.88985 0.02281 0.19716 0.10370 1.17439 0.81409 0.75507 0.51752 0.87416 0.81393 0.92723 0.09015 0.12618 0.09785 1.17439 0.81409 0.75492 0.51803 0.89248 0.82991 0.89289 0.12357 0.07086 0.11962 1.17453 0.81398 0.75513 0.64105 0.77215 0.80102 0.95185 0.04709 0.14585 -0.00651 1.17453 0.81398 0.75524 0.64009 0.78152 0.81990 0.92333 0.03507 0.10754 0.04647 0.51113 0.21571 0.51301 0.23107 0.50975 0.21046 0.50755 0.20053 0.51057 0.22628 0.51046 0.22574 0.51023 0.22513 0.51014 0.22488 0.47149 0.14087 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 Cl Cl P O O C C C C C C C C C C C C H H H H H H H H H -0.040795 -0.038781 1.112293 -0.676047 -0.615925 -0.152398 -0.180923 -0.216400 -0.220423 -0.270850 -0.269385 -0.202094 -0.198111 -0.190571 -0.190751 -0.096147 -0.097690 0.273162 0.255915 0.279798 0.291920 0.263152 0.263805 0.264637 0.264976 0.387632 0.00000 -4.04001625e-01 5.46417382e-01 6.84656529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0269 1.3889 1.7402 2.4519 -127.9700 -130.9226 -108.7640 4.1247 -1.1139 -2.2725 -5.4178 -8.3704 13.7882 4.1247 -1.1139 -2.2725 -0.6813 -33.5265 5.7170 -11.4902 -44.5491 -11.5830 1.9973 -10.1799 38.2064 4.7295 -8242.0838 -1656.2477 -679.0287 52.8277 103.8983 48.9298 -98.9766 32.8625 6.7628 -1623.0534 -1297.6813 -372.3629 45.9637 -13.7915 30.6186 0 -1873.439621 3.79E-9 2.89E-5 -4.0280012,-6.2231796,10.2511808,3.0666196,-0.828134,-1.6895676 C01 [X(C12H9Cl2O2P1)] -0.4040016 0.5464174 0.6846565 @ 0.000014932 0.000006190 0.000008662 -0.000012739 0.000008240 0.000013878 -0.000022811 -0.000145429 0.000026235 -0.000020305 0.000020181 -0.000106244 0.000002190 0.000075991 0.000043869 0.000029048 0.000008691 0.000023932 0.000008914 0.000030433 -0.000005623 -0.000006699 -0.000011756 -0.000020863 0.000010841 0.000006840 0.000017060 -0.000028960 -0.000000382 -0.000005443 0.000042780 -0.000022796 0.000018441 0.000024262 0.000000566 0.000039433 -0.000028835 0.000035232 -0.000000334 0.000032404 0.000033265 -0.000020441 -0.000033356 0.000015983 -0.000030609 -0.000033109 -0.000026310 -0.000016743 0.000034132 -0.000021456 0.000011986 0.000001798 0.000008204 0.000003974 0.000000815 -0.000024726 -0.000003523 -0.000009342 -0.000004947 -0.000001586 -0.000024342 0.000002202 0.000005672 -0.000004838 -0.000002927 -0.000002332 0.000008118 -0.000006139 0.000003417 -0.000005088 -0.000002418 0.000001672 0.000010375 0.000016264 -0.000005269 0.000009814 0.000001004 0.000000782 278.0069609999998 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000202704 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9Cl2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0069609999998 0 1 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17437.inp" -scrdir="/scratch/" chk=000202704-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 000202704 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 35 35 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000030 0.006601 0.002574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.570117e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.6982594131 212 480 212 73 73 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 26 26 26 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 0 278.0069609999998 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.701481 0.000000 6.464265 6.477488 0.000000 6.965857 7.120996 1.754715 0.000000 7.246780 7.175066 1.602869 2.882033 0.000000 4.613289 7.361915 1.852070 2.716937 2.909977 0.000000 7.339351 4.614212 1.864168 2.839401 2.861727 3.059971 0.000000 4.102254 7.780033 2.863844 2.963871 4.164903 1.413896 3.800928 0.000000 7.487705 4.101183 2.873537 3.210340 4.164671 3.644918 1.414614 3.888988 0.000000 4.101220 7.997918 2.799880 3.996299 3.235666 1.414282 3.924080 2.457357 4.698047 0.000000 8.229522 4.101401 2.814174 4.036175 3.117368 4.077337 1.414299 5.033337 2.456808 4.589251 0.000000 2.789049 8.744889 4.171993 4.338952 5.319723 2.444740 5.053374 1.411943 5.067572 2.836775 6.201078 0.000000 8.489868 2.788643 4.183883 4.562235 5.298922 4.946748 2.446956 5.164956 1.411911 5.865913 2.838165 6.222058 0.000000 2.789136 8.939234 4.129185 5.104128 4.626679 2.446714 5.147179 2.839847 5.714396 1.411906 5.844881 2.467074 6.816957 0.000000 9.154824 2.789080 4.143519 5.179314 4.518830 5.275677 2.447255 6.077982 2.838803 5.779736 1.412101 7.180351 2.467930 6.928301 0.000000 1.820355 9.256758 4.644081 5.215515 5.481084 2.792942 5.589013 2.428064 5.841660 2.425979 6.518854 1.409337 6.945784 1.408870 7.527822 0.000000 9.248867 1.819987 4.657627 5.366551 5.414386 5.606846 2.794228 6.105702 2.427356 6.303608 2.426388 7.163482 1.410029 7.333003 1.408818 7.690675 0.000000 4.964435 7.604930 3.010892 2.518947 4.470254 2.179959 3.771391 1.093966 3.585848 3.447110 5.136924 2.175575 4.862861 3.933187 6.102814 3.422884 5.963040 0.000000 7.062114 4.959832 3.023705 2.866977 4.525165 3.471274 2.185669 3.329641 1.095091 4.702527 3.450945 4.485274 2.171239 5.584758 3.933801 5.466837 3.420601 2.792805 0.000000 4.967262 7.981185 2.897887 4.364695 2.793044 2.178891 3.978058 3.446988 5.005117 1.095486 4.326858 3.931929 6.098116 2.178285 5.553358 3.423717 6.303866 4.347673 5.218206 0.000000 8.382654 4.974223 2.899564 4.318661 2.611794 4.218134 2.171998 5.383498 3.442655 4.488149 1.095663 6.521253 3.933582 5.801271 2.185337 6.670047 3.428406 5.619591 4.347400 3.981246 0.000000 2.916546 9.268993 5.047258 4.931499 6.287408 3.441454 5.821962 2.183810 5.617406 3.930036 7.044619 1.093401 6.701445 3.452943 7.942013 2.177975 7.767410 2.517952 4.880396 5.025101 7.456396 0.000000 8.848451 2.915952 5.058233 5.193054 6.287158 5.650232 3.444069 5.626127 2.184961 6.632458 3.931618 6.580803 1.093542 7.462173 3.453852 7.413248 2.178743 5.200693 2.512009 6.979879 5.027062 6.899710 0.000000 2.918634 9.587385 4.983622 6.086823 5.231541 3.443174 5.963042 3.933098 6.619836 2.184096 6.483227 3.453666 7.651603 1.093349 7.534377 2.178553 8.038783 5.026308 6.581333 2.521394 6.319006 4.349220 8.329819 0.000000 9.947734 2.917965 4.998511 6.128139 5.101033 6.151484 3.443907 7.052265 3.932197 6.496802 2.184684 8.119759 3.454284 7.639849 1.093473 8.354003 2.178064 7.141555 5.027158 6.125335 2.532563 8.922475 4.349729 8.138361 0.000000 7.943102 7.181806 2.336379 0.990670 3.085124 3.637810 3.167360 3.953388 3.560537 4.843900 4.184356 5.323292 4.780173 6.017870 5.263092 6.191071 5.486237 3.446883 3.337097 5.072529 4.419439 5.884565 5.413292 6.964546 6.151760 0.000000 C12H9Cl2O2P 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 0 278.0069609999998 AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.4/rA:26ClClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5827276 0.1463559 0.1311891 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= 8778 NPrTT= 43159 LenC2= 7419 LenP2D= 23334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.22D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1872.96149285698 -1872.06131140915 0.900181447832 -1872.81348396718 -0.752172558026 -1872.60709100307 0.206392964112 -1873.38884333641 -0.781752333343 -1873.37466360043 0.014179735984 -1873.43457276934 -0.059909168919 -1873.43905419556 -0.004481426211 -1873.43932069820 -0.000266502645 -1873.43934975854 -0.000029060339 -1873.43935624036 -0.000006481815 -1873.43961652936 -0.000260289008 -1873.43961697649 -0.000000447130 -1873.43961665507 0.000000321426 -1873.43961723681 -0.000000581745 -1873.43961729027 -0.000000053458 -1873.43961729464 -0.000000004369 -1873.43961729474 -0.000000000101 -1873.43961729474 -0.000000000005 -1873.43961729477 -0.000000000023 -1873.43961729 20 1.866783671045e+03 -7.259088713945e+03 2.101167166192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.25D-14 1.23D-09 XBig12= 4.00D+02 8.57D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.25D-14 1.23D-09 XBig12= 6.13D+01 1.08D+00. 78 vectors produced by pass 2 Test12= 1.25D-14 1.23D-09 XBig12= 6.24D-01 1.31D-01. 78 vectors produced by pass 3 Test12= 1.25D-14 1.23D-09 XBig12= 1.21D-03 4.23D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.23D-09 XBig12= 2.14D-07 3.80D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.23D-09 XBig12= 4.14D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.23D-09 XBig12= 9.81D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.408 4.129 140.442 -4.743 -17.118 147.858 377.088 10.015 266.457 -17.523 -66.667 339.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1642.900S Tue Nov 7 13:09:44 2017 -100.71900 -100.71650 -76.47750 -18.79559 -18.73898 -9.99042 -9.98774 -9.94757 -9.94662 -9.94614 -9.94330 -9.94182 -9.94169 -9.94149 -9.94117 -9.93996 -9.93958 -9.19800 -9.19551 -7.02380 -7.02130 -7.01010 -7.00957 -7.00761 -7.00709 -6.45047 -4.66832 -4.66585 -4.66465 -0.95207 -0.87675 -0.83069 -0.82827 -0.78343 -0.78011 -0.71331 -0.71074 -0.70532 -0.68976 -0.60847 -0.58682 -0.58349 -0.56291 -0.54276 -0.49712 -0.48363 -0.45449 -0.44502 -0.44002 -0.43378 -0.42273 -0.41047 -0.40816 -0.40625 -0.38389 -0.37337 -0.37009 -0.35018 -0.34802 -0.34377 -0.33986 -0.31994 -0.31155 -0.30548 -0.28429 -0.28156 -0.28033 -0.26161 -0.25805 -0.24911 -0.24164 -0.23915 -0.22818 -0.09021 -0.07444 -0.06853 -0.06670 -0.03097 -0.02731 -0.01888 0.01422 0.03841 0.05346 0.06342 0.08048 0.08434 0.09772 0.11279 0.11721 0.13004 0.13120 0.14296 0.15879 0.16256 0.18209 0.18416 0.18883 0.19350 0.19914 0.24296 0.24531 0.26253 0.27712 0.28076 0.28643 0.29964 0.30259 0.31121 0.31429 0.31872 0.32258 0.33657 0.33883 0.34589 0.35558 0.36141 0.36682 0.37034 0.37618 0.38439 0.38505 0.38708 0.39520 0.39970 0.40286 0.41103 0.42676 0.43362 0.43615 0.45643 0.46652 0.47659 0.49371 0.51301 0.52840 0.57161 0.58549 0.59151 0.59569 0.59644 0.60752 0.61029 0.61394 0.63801 0.66869 0.67275 0.67742 0.69206 0.70362 0.71170 0.72213 0.73995 0.75347 0.76586 0.78314 0.79458 0.80321 0.81193 0.84088 0.87167 0.87261 0.91457 0.92271 0.92689 0.94981 0.96305 0.97411 1.00023 1.01766 1.02557 1.05030 1.08611 1.10998 1.14447 1.16031 1.20805 1.23417 1.30129 1.33086 1.41782 1.43201 1.46409 1.62999 4.67387 4.73278 4.81620 5.85908 5.86162 5.89098 5.89359 5.89400 5.89688 6.36432 8.78662 8.79387 22.25593 22.27417 22.48802 22.50454 22.53894 22.54161 22.60047 22.61847 22.66224 22.66622 22.74064 22.75375 41.43273 41.52202 166.75200 217.68755 217.69405 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 Cl Cl P O O C C C C C C C C C C C C H H H H H H H H H -0.040800 -0.038773 1.112389 -0.676061 -0.615931 -0.152391 -0.180976 -0.216407 -0.220429 -0.270874 -0.269357 -0.202090 -0.198102 -0.190580 -0.190755 -0.096149 -0.097700 0.273161 0.255908 0.279798 0.291916 0.263153 0.263799 0.264643 0.264975 0.387633 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 Cl Cl P O O C C C C C C C C C C C C -0.040800 -0.038773 1.112389 -0.288428 -0.615931 -0.152391 -0.180976 0.056754 0.035479 0.008924 0.022559 0.061063 0.065697 0.074063 0.074219 -0.096149 -0.097700 0.00000 4.17354671e-01 -5.36504545e-01 6.84525613e-01 2.41407743e+02 4.12890876e+00 1.40441955e+02 -4.74271814e+00 -1.71181101e+01 1.47858412e+02 -4.5616 0.0012 0.0015 0.0023 6.8339 8.2129 23.2213 26.6559 41.7514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0797 26.6103 41.7389 75.9204 96.8199 123.1117 137.7211 196.8522 208.1196 234.3737 251.9705 259.5738 272.2455 316.6189 326.8934 371.2018 393.9326 401.6948 402.8547 405.7311 473.1107 491.5065 518.1429 557.1047 618.5705 619.3585 667.5965 712.7282 716.7663 724.9030 730.2657 821.7770 836.9874 840.8089 846.1307 950.4485 960.9242 975.5029 982.2009 988.4454 995.4849 1000.0255 1023.5513 1067.9002 1069.7282 1091.4386 1101.3997 1106.5155 1114.1010 1183.8862 1189.2027 1289.4356 1293.7662 1362.1779 1368.2154 1386.1563 1387.8524 1460.7154 1464.4204 1578.1461 1581.9535 1582.3192 1584.9116 3145.7087 3146.9557 3147.1047 3159.8997 3173.4013 3176.1858 3176.4957 3180.1449 3596.2449 13.0187 3.9834 4.2340 9.3398 9.7786 7.9881 8.4789 4.1868 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