Gaussian 09 GINC-KIMIK2019 CBGUSER 000101071 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.4809999999999 0 1 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26783.inp" -scrdir="/scratch/" chk=000101071.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101071 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 2 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 (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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 17 18 18 18 19 19 19 16 18 13 29 13 16 9 16 21 10 13 20 11 12 14 22 15 23 17 24 17 25 26 19 27 28 1.7902 1.7886 1.7886 1.3666 1.432 1.3552 0.9809 1.2254 1.2266 1.4448 1.379 1.016 1.5105 1.5187 1.0984 1.3856 1.3854 1.3949 1.0859 1.3948 1.0862 1.3948 1.086 1.3949 1.086 1.0861 1.5286 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 13 9 9 16 8 8 8 10 10 13 9 9 11 10 10 14 10 10 15 5 5 6 11 11 17 12 12 17 4 4 7 14 14 15 4 4 4 19 19 27 1 1 1 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 29 16 21 21 10 13 20 13 20 20 11 12 12 14 22 22 15 23 23 6 9 9 17 24 24 17 25 25 7 8 8 15 26 26 19 27 28 27 28 28 2 3 18 3 18 18 115.846 111.9485 123.7186 118.5384 117.742 111.2665 112.024 106.0615 111.9909 109.2802 105.8642 119.3169 119.3299 121.3532 119.3223 122.2142 118.4558 119.3279 121.2604 119.4117 122.8427 113.1058 124.0018 119.9944 120.0219 119.9832 119.9958 120.0084 119.9958 124.5863 109.6763 125.7374 120.0064 120.0036 119.99 110.8903 108.6314 108.6222 110.2197 110.2235 108.1845 108.6705 108.6565 109.2386 109.1118 110.5591 110.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 29 29 16 16 16 21 21 21 9 9 21 21 8 8 13 13 20 20 8 8 10 10 20 20 9 9 12 12 9 9 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 4 4 4 27 27 27 28 28 28 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 13 13 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 7 8 19 27 28 6 9 10 13 20 10 13 20 4 7 4 7 11 12 11 12 11 12 5 6 5 6 5 6 14 22 14 22 15 23 15 23 17 24 17 24 17 25 17 25 15 26 15 26 14 26 14 26 1 2 3 1 2 3 1 2 3 -0.0051 -179.99 179.9996 58.7293 -58.7314 0.9633 178.4918 89.3427 -144.4368 -29.3926 -90.2822 35.9383 150.9825 -179.9977 0.0177 -0.37 179.6454 36.2171 -143.7632 -90.0217 89.9981 153.004 -26.9763 -3.5627 173.9326 122.2627 -60.2419 -118.7274 58.768 -179.9803 1.0457 -0.0004 -178.9744 179.9887 -0.1133 0.0089 179.9069 -0.0052 -179.7699 179.0075 -0.7573 -0.0117 179.9543 -179.9116 0.0544 0.0023 -179.9272 179.7671 -0.1624 0.0062 179.9358 -179.9598 -0.0303 179.9993 60.4603 -60.4793 -59.6701 -179.2091 59.8513 59.6777 -59.8614 179.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8736 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00218 0.00314 0.00437 0.00615 0.00858 0.01285 0.01933 0.02021 0.02133 0.02155 0.02162 0.02181 0.02222 0.02233 0.02271 0.02312 0.02579 0.04444 0.05274 0.05625 0.05999 0.06453 0.06718 0.07102 0.08229 0.08816 0.11203 0.13520 0.14509 0.15396 0.15714 0.15970 0.16011 0.16037 0.16050 0.16543 0.18420 0.18996 0.20425 0.21530 0.22010 0.22098 0.22666 0.23330 0.23891 0.24830 0.25095 0.25707 0.26239 0.26926 0.27322 0.27370 0.28440 0.29055 0.32459 0.32862 0.33925 0.33953 0.34205 0.34585 0.35266 0.35272 0.35310 0.35321 0.35778 0.37947 0.39824 0.40788 0.42393 0.43133 0.44439 0.45121 0.46771 0.47407 0.49540 0.49576 0.50506 0.51428 0.88671 0.91444 RFO step: Lambda=-4.28237052D-08. 1 2 3 0.00233829 0.00000274 0.00000000 0.00000169 0.00000003 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 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 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 3.53594 3.51335 3.50735 2.70268 2.75686 2.65951 1.87970 2.34975 2.36986 2.77998 2.58329 1.93045 2.91211 2.89159 2.08532 2.67908 2.67279 2.66724 2.07203 2.67036 2.07090 2.67392 2.07048 2.67086 2.06993 2.07040 2.90284 2.08980 2.08379 2.01475 1.91890 2.10374 2.08504 2.09381 1.98202 1.92596 1.88483 1.91552 1.88774 1.86334 2.10906 2.08584 2.08820 2.09622 2.09380 2.09317 2.09788 2.08899 2.09622 2.14323 1.94082 2.19856 2.09702 2.09258 2.09359 2.09604 2.09112 2.09602 2.16999 1.89385 2.21928 2.09101 2.09592 2.09625 1.93019 1.92048 1.87852 1.90886 1.89407 1.93150 1.89615 1.91027 1.86865 1.90712 1.94122 1.93948 0.11566 -3.03791 1.96636 -0.14444 -2.25051 -0.00443 -3.11140 1.50265 -2.62143 -0.59073 -1.60171 0.55739 2.58809 -3.06890 0.06028 0.03528 -3.11873 1.10655 -2.02072 -1.05823 2.09768 -3.08490 0.07101 -0.55380 2.62375 1.64330 -1.46233 -2.59785 0.57970 -3.12519 0.01613 0.00206 -3.13980 3.12631 -0.00062 -0.00114 -3.12807 -0.00263 3.14113 3.13924 -0.00019 0.00078 -3.13662 3.12765 -0.00976 0.00226 -3.14089 -3.14150 -0.00147 -0.00133 -3.14137 3.13606 -0.00398 3.11957 1.05049 -1.07840 -1.04593 -3.11501 1.03929 1.06275 -1.00633 -3.13522 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00008 -0.00001 0.00005 0.00001 -0.00001 0.00004 0.00005 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00005 0.00005 -0.00016 0.00020 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00005 -0.00027 -0.00023 -0.00030 -0.00024 -0.00027 -0.00017 -0.00021 0.00083 0.00110 0.00102 0.00102 0.00129 0.00121 -0.00018 -0.00014 -0.00037 -0.00033 0.00270 0.00297 0.00251 0.00279 0.00244 0.00271 -0.00026 -0.00030 -0.00014 -0.00019 -0.00009 -0.00013 0.00024 0.00034 -0.00003 0.00006 -0.00027 -0.00027 0.00000 0.00000 0.00001 0.00007 -0.00008 -0.00002 0.00005 -0.00004 0.00004 -0.00004 0.00004 0.00003 -0.00002 -0.00003 -0.00007 -0.00006 0.00002 0.00003 0.00005 0.00005 0.00006 0.00001 0.00001 0.00002 0.00006 0.00005 0.00006 -0.00001 -0.00001 -0.00015 0.00009 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00002 0.00001 0.00000 0.00006 -0.00014 -0.00001 0.00015 -0.00001 0.00022 -0.00006 -0.00020 -0.00001 0.00007 -0.00013 0.00012 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00007 -0.00005 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00007 -0.00005 0.00003 -0.00001 -0.00001 0.00009 0.00009 0.00000 0.00006 -0.00016 -0.00008 -0.00003 0.00003 -0.00007 0.00006 -0.00009 0.00009 0.00006 -0.00021 -0.00046 -0.00066 -0.00061 0.00004 0.00012 0.00054 0.00044 0.00060 0.00079 0.00069 0.00085 0.00054 0.00027 0.00028 0.00001 0.00006 -0.00013 -0.00006 -0.00025 -0.00003 -0.00021 -0.00019 -0.00010 -0.00019 -0.00010 -0.00027 -0.00018 -0.00020 -0.00008 -0.00001 0.00011 0.00022 0.00028 0.00004 0.00009 -0.00002 -0.00003 -0.00014 -0.00015 -0.00004 0.00001 -0.00009 -0.00005 0.00002 0.00010 0.00003 0.00010 0.00000 -0.00007 -0.00004 -0.00011 0.00009 0.00021 0.00013 0.00029 0.00041 0.00033 0.00014 0.00026 0.00018 -0.00002 -0.00001 -0.00012 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00004 0.00011 -0.00002 -0.00001 -0.00005 -0.00003 -0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00000 0.00000 0.00003 -0.00017 0.00002 0.00013 -0.00006 0.00026 -0.00021 0.00000 -0.00005 0.00005 -0.00013 0.00013 0.00000 0.00001 -0.00006 0.00005 -0.00002 0.00005 -0.00003 -0.00006 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00009 -0.00007 0.00003 -0.00002 -0.00001 0.00009 0.00008 -0.00002 0.00001 -0.00013 -0.00004 -0.00004 0.00005 -0.00006 0.00007 -0.00007 0.00004 -0.00021 -0.00044 -0.00076 -0.00089 -0.00088 -0.00013 -0.00009 0.00137 0.00154 0.00162 0.00181 0.00198 0.00206 0.00036 0.00013 -0.00008 -0.00032 0.00276 0.00284 0.00245 0.00254 0.00242 0.00250 -0.00045 -0.00040 -0.00033 -0.00029 -0.00036 -0.00032 0.00004 0.00026 -0.00004 0.00017 -0.00004 0.00001 0.00004 0.00010 -0.00001 0.00004 -0.00022 -0.00017 0.00001 -0.00003 -0.00005 -0.00009 0.00006 0.00013 0.00001 0.00008 -0.00006 -0.00013 -0.00002 -0.00009 0.00014 0.00026 0.00019 0.00031 0.00043 0.00036 0.00019 0.00031 0.00024 3.53592 3.51334 3.50724 2.70269 2.75682 2.65955 1.87968 2.34974 2.36990 2.78009 2.58327 1.93044 2.91205 2.89156 2.08527 2.67913 2.67278 2.66722 2.07207 2.67039 2.07088 2.67392 2.07049 2.67083 2.06993 2.07040 2.90292 2.08981 2.08379 2.01476 1.91893 2.10357 2.08506 2.09394 1.98196 1.92622 1.88461 1.91552 1.88769 1.86339 2.10893 2.08597 2.08820 2.09623 2.09374 2.09322 2.09786 2.08905 2.09618 2.14317 1.94084 2.19859 2.09699 2.09260 2.09359 2.09604 2.09114 2.09600 2.16997 1.89394 2.21921 2.09104 2.09591 2.09624 1.93028 1.92056 1.87850 1.90888 1.89394 1.93146 1.89612 1.91032 1.86859 1.90719 1.94115 1.93952 0.11545 -3.03835 1.96559 -0.14533 -2.25140 -0.00456 -3.11149 1.50403 -2.61989 -0.58911 -1.59989 0.55937 2.59015 -3.06854 0.06041 0.03519 -3.11905 1.10931 -2.01788 -1.05578 2.10022 -3.08248 0.07351 -0.55425 2.62335 1.64297 -1.46262 -2.59821 0.57938 -3.12515 0.01638 0.00202 -3.13963 3.12626 -0.00060 -0.00110 -3.12797 -0.00264 3.14117 3.13901 -0.00036 0.00079 -3.13665 3.12760 -0.00985 0.00232 -3.14076 -3.14150 -0.00139 -0.00140 -3.14150 3.13604 -0.00407 3.11971 1.05075 -1.07821 -1.04562 -3.11458 1.03964 1.06294 -1.00601 -3.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.008363 0.002338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.301452e-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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 17 18 18 18 19 19 19 16 18 13 29 13 16 9 16 21 10 13 20 11 12 14 22 15 23 17 24 17 25 26 19 27 28 1.8711 1.8592 1.856 1.4302 1.4589 1.4074 0.9947 1.2434 1.2541 1.4711 1.367 1.0216 1.541 1.5302 1.1035 1.4177 1.4144 1.4114 1.0965 1.4131 1.0959 1.415 1.0957 1.4134 1.0954 1.0956 1.5361 1.1059 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 13 9 9 16 8 8 8 10 10 13 9 9 11 10 10 14 10 10 15 5 5 6 11 11 17 12 12 17 4 4 7 14 14 15 4 4 4 19 19 27 1 1 1 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 29 16 21 21 10 13 20 13 20 20 11 12 12 14 22 22 15 23 23 6 9 9 17 24 24 17 25 25 7 8 8 15 26 26 19 27 28 27 28 28 2 3 18 3 18 18 115.4369 109.945 120.5351 119.464 119.9665 113.5613 110.3495 107.9928 109.7511 108.1598 106.7614 120.84 119.51 119.6449 120.1047 119.9657 119.9296 120.1998 119.6905 120.1043 122.7979 111.2007 125.9681 120.1502 119.8959 119.9539 120.0941 119.8122 120.0933 124.3312 108.5096 127.1551 119.8061 120.0875 120.1063 110.592 110.0355 107.6314 109.3698 108.522 110.6665 108.6416 109.4504 107.066 109.2697 111.2235 111.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 29 29 16 16 16 21 21 21 9 9 21 21 8 8 13 13 20 20 8 8 10 10 20 20 9 9 12 12 9 9 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 4 4 4 27 27 27 28 28 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 13 13 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 7 8 19 27 28 6 9 10 13 20 10 13 20 4 7 4 7 11 12 11 12 11 12 5 6 5 6 5 6 14 22 14 22 15 23 15 23 17 24 17 24 17 25 17 25 15 26 15 26 14 26 14 26 1 2 3 1 2 3 1 2 6.6271 -174.0593 112.664 -8.2758 -128.945 -0.2541 -178.2702 86.0958 -150.1969 -33.8466 -91.771 31.9363 148.2866 -175.8348 3.454 2.0212 -178.6899 63.4007 -115.779 -60.632 120.1883 -176.7517 4.0685 -31.7306 150.3299 94.1544 -83.7852 -148.8459 33.2145 -179.0604 0.924 0.1183 -179.8974 179.1242 -0.0353 -0.0654 -179.225 -0.1507 179.9736 179.8649 -0.0108 0.0449 -179.715 179.2009 -0.559 0.1295 -179.9597 -179.9949 -0.0841 -0.0765 -179.9873 179.6828 -0.228 178.7383 60.1888 -61.7876 -59.9273 -178.4768 59.5468 60.8912 -57.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.4809999999999 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907590 0.000000 2.907274 2.914287 0.000000 4.010222 3.082259 3.082407 0.000000 8.280852 6.896549 6.317075 4.407115 0.000000 9.744873 8.549038 8.181475 5.799228 2.266966 0.000000 5.254408 5.035569 5.035493 2.296773 4.677085 5.150758 0.000000 6.238129 5.015899 5.015986 2.244619 2.595158 3.615301 2.319919 0.000000 7.554872 6.407735 6.407821 3.628844 2.399600 2.426742 2.904750 1.444776 0.000000 8.182075 6.785704 7.365535 4.392988 3.496173 3.041636 3.549118 2.439708 1.510524 0.000000 8.099411 6.283338 7.312899 4.441825 3.940354 3.979869 4.175414 2.829847 2.500232 1.385595 0.000000 9.112718 7.935623 8.529852 5.500874 4.540737 3.402377 4.169099 3.640922 2.500248 1.385419 2.415963 0.000000 8.592370 7.336916 7.004214 4.622779 1.355173 1.225351 4.246006 2.457490 1.518655 2.511173 3.323910 3.323744 0.000000 8.980837 7.072965 8.461807 5.597669 5.238702 4.989258 5.217108 4.185954 3.782104 2.399757 1.394943 2.789776 4.548543 0.000000 9.904455 8.574499 9.533235 6.470245 5.703905 4.541787 5.212078 4.771812 3.782027 2.399583 2.789756 1.394839 4.548280 2.416045 0.000000 5.081691 4.330378 4.330477 1.366603 3.844624 4.779694 1.226588 1.378999 2.490175 3.296593 3.677085 4.277072 3.694854 4.875903 5.342933 0.000000 9.843935 8.188203 9.502767 6.511520 5.995558 5.223582 5.664195 4.990214 4.281313 2.770789 2.415934 2.415936 5.050479 1.394816 1.394903 5.593424 0.000000 2.710148 2.730626 2.730550 1.432037 5.777942 7.074166 2.701616 3.566801 4.848288 5.532373 5.600574 6.489389 5.938844 6.623173 7.390060 2.371640 7.449064 0.000000 1.790186 1.788642 1.788566 2.438979 6.604573 8.195298 4.212660 4.674796 6.067456 6.746475 6.607610 7.814703 7.006038 7.591907 8.662979 3.699328 8.563244 1.528638 0.000000 7.572944 6.838450 6.614098 3.876115 3.075989 2.702946 2.550138 2.042513 1.098362 2.140961 3.358187 2.610277 2.103486 4.510234 3.984674 2.577024 4.758290 4.888621 6.245039 0.000000 6.291648 4.722772 4.726452 2.344354 2.300832 3.863124 3.191679 1.016001 2.126547 2.988520 3.013077 4.316555 2.644272 4.369846 5.352496 2.058704 5.373986 3.774871 4.592370 2.923924 0.000000 7.585150 5.534194 6.592435 3.944383 3.639616 4.277761 4.257478 2.576559 2.733323 2.168661 1.085861 3.410007 3.410795 2.137387 3.875244 3.479910 3.389249 5.179095 5.995810 3.728436 2.409708 0.000000 9.399108 8.506697 8.809001 5.844956 4.718029 3.263060 4.223456 3.985670 2.716886 2.158921 3.404178 1.086176 3.400826 3.875911 2.147876 4.523007 3.396263 6.764780 8.171030 2.410424 4.770168 4.316700 0.000000 9.164442 7.016475 8.682933 5.998714 5.856718 5.854134 5.939743 4.837435 4.653002 3.385800 2.154369 3.875808 5.351977 1.086037 3.400091 5.489661 2.153844 6.985166 7.781250 5.461077 4.846719 2.455786 4.961937 0.000000 10.722312 9.538842 10.471815 7.395568 6.585111 5.167118 5.930282 5.720848 4.652801 3.385528 3.875805 2.154142 5.352316 3.400176 1.086050 6.213651 2.154066 8.238830 9.564620 4.677530 6.362260 4.961259 2.471408 4.296865 0.000000 10.623095 8.915097 10.422703 7.459972 7.030757 6.207935 6.627003 6.043311 5.367418 3.856894 3.400228 3.400119 6.100796 2.154116 2.154050 6.594283 1.086105 8.333112 9.403850 5.823172 6.394510 4.282055 4.291516 2.480672 2.480748 0.000000 2.898217 3.708076 2.926649 2.064248 5.957563 7.138760 2.649783 3.891465 5.037843 5.895555 6.196802 6.739774 6.072969 7.280291 7.747738 2.631449 7.988423 1.098034 2.168562 4.858408 4.238379 5.878308 6.842067 7.758719 8.524252 8.910902 0.000000 2.898322 2.926841 3.707970 2.064088 6.337698 7.396985 2.649748 3.891399 5.037771 5.454310 5.464155 6.281123 6.308193 6.311469 7.030742 2.631297 7.044210 1.097975 2.168565 5.044386 4.235913 5.169386 6.604427 6.650585 7.827368 7.849234 1.778684 0.000000 9.107910 7.713086 6.975520 5.314884 0.980858 2.389398 5.610578 3.574803 3.269787 4.277030 4.709401 5.208398 1.947367 5.928425 6.331934 4.802489 6.640949 6.670552 7.424809 3.862574 3.230180 4.419962 5.320583 6.516229 7.160615 7.642153 6.809847 7.279218 0.000000 0.5050816 0.1226392 0.1113355 -18.78221 -18.75820 -14.03796 -10.08278 -10.06026 -10.05802 -9.99568 -9.97553 -9.92288 -9.91097 -9.90991 -9.90882 -9.90844 -9.90811 -9.21602 -9.20961 -9.20940 -7.04239 -7.03600 -7.03581 -7.02747 -7.02733 -7.02107 -7.02086 -7.02086 -7.02065 -1.06056 -1.05306 -0.97059 -0.96403 -0.89871 -0.88113 -0.79839 -0.78587 -0.78281 -0.74193 -0.70324 -0.68985 -0.67169 -0.60754 -0.58613 -0.56196 -0.54694 -0.54164 -0.53417 -0.49370 -0.48784 -0.48152 -0.45665 -0.44836 -0.43884 -0.43459 -0.43053 -0.42488 -0.41182 -0.40269 -0.39372 -0.38693 -0.37981 -0.36749 -0.36245 -0.33825 -0.33529 -0.31957 -0.31728 -0.31515 -0.31196 -0.30120 -0.29992 -0.28870 -0.28512 -0.27504 -0.26987 -0.26335 -0.24792 -0.23739 -0.23586 -0.22664 -0.06803 -0.06636 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22398 0.97475 1.01087 1.09323 0.90387 1.79004 1.80012 1.79742 0.22823 0.22719 0.22746 0.76329 0.89405 0.85883 0.66293 0.84984 0.79006 0.74386 1.22399 0.97461 1.01115 1.09205 0.90399 1.80290 1.79598 1.78880 0.22688 0.22763 0.22840 0.93027 0.84030 0.74694 0.91628 0.76661 0.62317 0.74386 1.22398 0.97461 1.01114 1.09216 0.90401 1.80215 1.78401 1.80152 0.22696 0.22887 0.22708 0.92076 0.68500 0.91180 0.90666 0.50529 0.89266 1.13224 0.85945 0.94264 0.86192 0.99286 1.27408 1.20764 0.15550 0.43270 0.39175 1.13227 0.85947 0.95105 0.85854 1.22103 1.09769 1.16479 0.42512 0.31208 0.38352 1.13250 0.85917 0.97704 0.83811 1.06533 1.19708 1.13090 0.23252 0.37614 0.38714 1.13246 0.85925 0.97096 0.84041 1.27512 1.08474 1.05034 0.42956 0.38277 0.22981 1.15903 0.83125 0.81614 0.70483 0.95965 1.18070 1.01018 0.12972 0.41794 0.19676 1.17422 0.81397 0.72987 0.66528 0.79906 0.89421 0.96477 0.01835 0.06202 0.22174 1.17433 0.81390 0.75922 0.33679 0.86709 0.85137 0.90354 -0.02549 -0.04087 -0.17625 1.17432 0.81400 0.75181 0.52452 0.87235 0.87902 0.89367 0.20560 0.11430 0.15560 1.17434 0.81402 0.75401 0.53839 0.85659 0.88123 0.90341 0.13072 0.13697 0.20786 1.17457 0.81391 0.80928 0.20240 0.83752 0.86150 0.76683 0.10683 0.13056 0.13577 1.17438 0.81410 0.75631 0.51062 0.85027 0.87530 0.90024 0.08519 0.11580 0.15543 1.17438 0.81411 0.75677 0.51121 0.86285 0.86973 0.89251 0.18549 0.06761 0.09651 1.17440 0.81434 0.79858 0.10071 0.83177 0.81874 0.86522 0.09449 0.13232 0.09772 1.17438 0.81413 0.75667 0.51909 0.85797 0.88530 0.88117 0.14412 0.17357 0.03575 1.17435 0.81419 0.74725 0.54254 0.75703 0.97300 0.88206 -0.06761 0.19216 0.06656 1.17458 0.81373 0.70354 1.00467 0.87445 0.79137 0.82953 0.19955 0.19322 0.19582 0.50726 0.19635 0.48831 0.16296 0.52032 0.24325 0.51906 0.23348 0.52045 0.24612 0.52013 0.24492 0.52002 0.24353 0.50865 0.22040 0.50854 0.21933 0.47357 0.13282 -0.8611 0.4270 1.7914 2.0330 -138.9582 -120.5766 -127.8948 6.5629 -4.3645 2.4259 -9.8150 8.5666 1.2484 6.5629 -4.3645 2.4259 -326.2792 59.4482 -12.0405 -114.9985 -42.1507 -45.7704 -118.9071 18.4712 20.4153 -6.1191 -10058.9648 -1596.9893 -823.0117 351.5761 -134.6298 143.7782 93.7688 -94.2929 4.1062 -1898.7055 -1712.5844 -375.9396 51.2561 -104.1679 24.0753 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 0 316.4809999999999 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030131 0.000000 3.042827 3.029669 0.000000 4.086624 3.150556 3.164656 0.000000 8.411318 6.625138 6.192498 4.601796 0.000000 9.318734 8.109621 6.813255 5.799450 2.328647 0.000000 5.013661 5.180558 3.728846 2.375130 4.891528 5.091350 0.000000 6.161287 5.046438 4.366652 2.270583 2.655466 3.607159 2.347827 0.000000 7.393145 6.472493 5.403126 3.670103 2.424787 2.474372 2.885102 1.471101 0.000000 8.252149 7.467952 6.653402 4.448009 3.264025 3.245857 3.535852 2.520170 1.541021 0.000000 8.904249 7.794997 7.494340 4.915788 3.317519 3.909647 4.577513 3.160061 2.573828 1.417706 0.000000 8.676570 8.347427 7.235963 5.229004 4.583339 4.019341 3.740367 3.572397 2.553907 1.414379 2.448258 0.000000 8.391110 7.072655 6.069693 4.683568 1.407354 1.243435 4.265804 2.463961 1.530162 2.511941 3.097081 3.600109 0.000000 9.873405 8.917185 8.716731 6.001082 4.654759 5.059920 5.550293 4.468555 3.869552 2.451407 1.411442 2.825257 4.413152 0.000000 9.670714 9.405628 8.497754 6.262092 5.628182 5.146091 4.885336 4.770791 3.858044 2.451126 2.826442 1.413095 4.780716 2.447015 0.000000 4.990675 4.435297 3.545260 1.430196 4.000328 4.720267 1.254078 1.367017 2.465023 3.300398 4.080724 3.962282 3.695138 5.209451 5.119296 0.000000 10.231026 9.666273 9.169058 6.601877 5.659906 5.588284 5.683483 5.137317 4.374107 2.833239 2.449603 2.448938 5.112470 1.414979 1.413357 5.653044 0.000000 2.747338 2.807838 2.803467 1.458868 6.024389 7.050693 2.781685 3.607953 4.895074 5.612895 6.172334 6.158071 6.004817 7.141179 7.130890 2.442561 7.577973 0.000000 1.871137 1.859184 1.856012 2.462584 6.578065 7.617555 3.822030 4.469057 5.773735 6.749629 7.354708 7.372310 6.650627 8.442185 8.459554 3.463692 8.948240 1.536119 0.000000 7.258887 6.719860 5.153488 3.961575 3.281470 2.645698 2.559362 2.093983 1.103503 2.156957 3.456990 2.589325 2.129089 4.608139 4.000695 2.591867 4.826362 4.965222 5.765112 0.000000 6.341666 4.735983 4.588766 2.378772 2.261245 3.856911 3.239216 1.021551 2.164738 3.093527 3.332856 4.329865 2.638565 4.665157 5.423861 2.075419 5.563941 3.829842 4.551666 2.972791 0.000000 8.837549 7.372008 7.367131 4.759112 2.700927 3.905061 4.913778 3.057016 2.780587 2.182888 1.096471 3.442482 2.958978 2.176863 3.922912 4.155158 3.442391 6.121958 7.186559 3.833035 2.884208 0.000000 8.412236 8.366139 6.882687 5.306983 5.005504 4.103404 3.418467 3.770219 2.743978 2.176431 3.440550 1.095871 3.840486 3.921063 2.179729 3.934524 3.442262 6.082862 7.206009 2.314409 4.671382 4.346969 0.000000 10.506594 9.360634 9.456888 6.608229 5.119624 5.792646 6.451493 5.201379 4.747904 3.443550 2.175822 3.920910 5.127536 1.095653 3.439998 5.988975 2.179629 7.769263 9.062264 5.582296 5.217664 2.504612 5.016711 0.000000 10.160861 10.169800 9.091505 7.020808 6.631463 5.925966 5.407989 5.654958 4.729120 3.441698 3.921792 2.176166 5.681899 3.440921 1.095359 5.845064 2.179423 7.747439 9.086063 4.674538 6.386193 5.018263 2.507343 4.346781 0.000000 11.095710 10.597207 10.186472 7.555701 6.678900 6.598345 6.652840 6.200380 5.469696 3.928847 3.442098 3.442021 6.173362 2.181028 2.179769 6.663646 1.095608 8.470442 9.885146 5.899745 6.597784 4.346724 4.347901 2.511293 2.512146 0.000000 2.903483 3.787132 2.978083 2.111093 6.394176 7.080026 2.268160 3.814708 4.875897 5.515966 6.260627 5.815141 6.130137 7.158284 6.774364 2.470676 7.391908 1.105876 2.170127 4.735720 4.296361 6.397351 5.586844 7.892684 7.260666 8.264579 0.000000 2.899144 2.951064 3.773656 2.078161 6.626030 7.836964 3.586006 4.269915 5.587039 6.099081 6.466436 6.643594 6.724106 7.298679 7.457962 3.205185 7.760545 1.102696 2.156798 5.781181 4.369012 6.386362 6.687531 7.817194 8.074688 8.569054 1.816495 0.000000 9.212404 7.285267 6.864427 5.509463 0.994693 2.422712 5.822075 3.625865 3.296391 4.073033 4.037546 5.338616 1.981189 5.280273 6.331431 4.951478 6.309231 6.919559 7.360217 4.047104 3.191544 3.373550 5.750279 5.650416 7.321236 7.286321 7.317019 7.532729 0.000000 0.5179391 0.1206451 0.1120659 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8722 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.79D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2159.39416313112 -2157.92190821000 1.472254921120 -2159.12060408391 -1.198695873908 -2159.73418415935 -0.613580075439 -2159.73517614278 -0.000991983438 -2159.77436179947 -0.039185656689 -2159.77521771042 -0.000855910943 -2159.77582511745 -0.000607407037 -2159.77599255521 -0.000167437755 -2159.77601293710 -0.000020381895 -2159.77602222663 -0.000009289526 -2159.77610270870 -0.000080482070 -2159.77610346454 -0.000000755838 -2159.77610323070 0.000000233836 -2159.77610383963 -0.000000608930 -2159.77610385573 -0.000000016104 -2159.77610385880 -0.000000003063 -2159.77610385907 -0.000000000275 -2159.77610385909 -0.000000000022 -2159.77610385910 -0.000000000003 -2159.77610386 20 2.153657247998e+03 -8.684794966266e+03 2.580727374984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38798504e-01 1.67996223e-01 7.04786361e-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 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020800791 -0.013104332 -0.021434570 -0.007844582 -0.019228572 0.026198822 0.005907684 0.031796290 0.008348003 0.016919162 0.006502762 0.033002328 0.025387762 0.002036325 0.019379238 -0.033256388 0.010866415 -0.008843240 -0.004013974 -0.013253227 -0.044930110 0.018238044 0.002442188 0.009645682 0.013416569 -0.001647297 -0.007318592 0.006629839 0.018043615 -0.006038086 0.001046662 -0.007469657 0.015946055 -0.010562989 -0.001971301 -0.010945192 0.006991066 -0.012514278 -0.010863452 0.001650980 -0.005870939 0.009694964 -0.008986402 -0.003058103 -0.007784629 -0.029287503 0.015259158 0.023220337 -0.007556069 -0.010652935 0.002091872 0.005784884 -0.006590689 -0.014281014 -0.022587380 0.003632120 -0.007199491 -0.003885352 0.000169822 -0.006381208 0.002949348 0.003549502 0.002512764 0.006070449 0.002789007 0.001689394 0.000785214 0.004633603 -0.004530746 0.000948151 -0.003609582 0.005438412 -0.004459703 -0.001858500 -0.004299108 -0.003634350 -0.005436457 0.001073489 0.005046144 0.001188736 -0.004698883 0.003086582 -0.005894371 -0.002396971 -0.005584640 0.009250699 0.003703932 0.044930110 0.012985641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2159.79857436128 -2159.79869421865 -0.000119857370 -2159.79869383044 0.000000388211 -2159.79874012504 -0.000046294600 -2159.79873804924 0.000002075805 -2159.79874075240 -0.000002703169 -2159.79874073196 0.000000020449 -2159.79874076094 -0.000000028980 -2159.79874076196 -0.000000001024 -2159.79874076220 -0.000000000237 -2159.79874076221 -0.000000000016 -2159.79874076 11 2.152375736126e+03 -8.654765292525e+03 2.566636231319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729755 -100.728426 -100.726799 -18.839140 -18.821711 -18.792983 -18.765319 -14.050200 -10.085464 -10.064807 -10.063200 -9.994523 -9.985996 -9.935562 -9.920998 -9.920184 -9.919792 -9.919518 -9.918774 -9.208423 -9.207140 -9.205547 -7.034920 -7.033744 -7.032183 -7.020178 -7.020060 -7.018835 -7.018654 -7.017263 -7.017037 -1.043540 -1.026974 -0.965341 -0.950864 -0.882505 -0.862331 -0.793170 -0.770203 -0.768489 -0.737980 -0.696126 -0.688835 -0.668726 -0.599539 -0.582988 -0.560834 -0.546052 -0.545253 -0.523715 -0.487209 -0.485053 -0.465556 -0.447952 -0.442662 -0.435638 -0.431462 -0.424584 -0.411035 -0.410542 -0.401388 -0.389770 -0.386032 -0.384085 -0.368286 -0.367425 -0.336495 -0.327030 -0.323942 -0.313813 -0.310002 -0.308281 -0.303479 -0.299520 -0.285633 -0.282666 -0.271790 -0.270124 -0.266595 -0.252003 -0.242045 -0.238882 -0.234120 -0.096183 -0.081985 -0.058227 -0.054403 -0.046867 -0.042801 -0.021277 0.010954 0.050837 0.072719 0.081610 0.087110 0.093018 0.106326 0.108858 0.118689 0.122106 0.132404 0.134065 0.139606 0.144527 0.153084 0.182767 0.186753 0.189990 0.203708 0.211385 0.233081 0.241249 0.250273 0.254341 0.262211 0.265732 0.273157 0.277537 0.289303 0.302414 0.307141 0.317536 0.326144 0.329158 0.334873 0.337180 0.345645 0.359607 0.367444 0.369711 0.376602 0.385820 0.393811 0.404322 0.407367 0.417429 0.431746 0.438235 0.454489 0.461663 0.470198 0.474264 0.501437 0.505122 0.534262 0.553434 0.557656 0.571861 0.581272 0.587230 0.590297 0.600366 0.612696 0.631902 0.640955 0.647380 0.659592 0.666136 0.678328 0.692408 0.698343 0.704714 0.717229 0.727443 0.735029 0.739384 0.759604 0.769713 0.784555 0.799065 0.808564 0.819113 0.842318 0.849962 0.858669 0.871478 0.896187 0.910206 0.916380 0.926080 0.936213 0.956176 0.972667 0.995319 1.009907 1.020436 1.066227 1.073693 1.103663 1.111419 1.129801 1.163965 1.165778 1.207323 1.237337 1.308468 1.360634 1.434461 1.508016 1.588283 1.661071 1.671151 1.696407 5.846095 5.846430 5.859684 5.869037 5.885097 5.893050 5.893590 5.896838 5.902573 8.543142 8.698392 8.705850 22.274998 22.356309 22.388353 22.426498 22.531413 22.534558 22.543161 22.609700 22.639569 22.669062 22.765251 31.473228 41.424676 41.491868 41.505133 41.522954 217.414554 217.579108 217.587698 137.016941 137.016909 137.016936 29.116317 29.116190 29.116751 29.117496 22.044802 15.961619 15.956752 15.959156 15.957724 15.956874 15.955017 15.954533 15.955761 15.956147 15.954732 15.955903 21.398295 21.398265 21.398172 20.478613 20.478379 20.478273 20.497975 20.498149 20.498033 20.498225 20.497930 20.498244 2.506949 2.412721 2.856172 2.716675 2.040501 2.285691 1.525797 3.145096 3.149332 1.682490 1.967076 1.609072 1.796760 1.780755 2.097020 1.513185 2.014431 1.530096 1.690256 1.651884 1.068936 1.580850 1.788508 1.390623 2.228828 1.736848 2.106613 1.477570 1.857664 1.890834 1.526618 1.615821 1.621073 2.207730 1.531930 1.052154 2.175392 1.504913 1.402631 2.326191 2.345397 2.341420 2.353993 2.504811 2.509912 2.584421 2.373984 2.330759 2.375319 1.748814 1.371178 1.579057 3.040254 2.203990 2.638860 1.495903 1.612654 2.592434 2.416031 1.588286 2.561952 1.602113 1.591826 1.319518 1.792955 1.603695 1.985780 1.408409 1.458586 1.419659 2.025752 1.377597 1.792472 1.392412 1.792063 1.675151 1.766513 0.991157 1.220351 2.099373 1.640704 1.318448 1.492949 1.497702 1.502905 1.400537 1.541993 1.540610 2.077110 2.011686 1.927212 2.059240 1.997913 2.067103 1.561084 1.845316 1.877704 1.831511 1.808394 1.591770 1.867518 1.978851 1.801561 1.841209 2.141826 1.969826 2.270289 2.712608 2.148404 2.561256 2.228730 2.113856 2.441493 2.457588 2.649156 2.734974 2.460695 3.131500 3.128733 2.650604 2.465039 3.267465 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-0.23027 0.25787 0.05744 -0.01549 0.05290 0.17325 -0.17365 0.44638 -0.22044 -0.10113 -0.03621 -0.00431 0.00096 -0.00060 0.00688 -0.00074 -0.00086 -0.00296 -0.00150 0.00291 -0.01522 0.01147 -0.00875 -0.01277 -0.01635 -0.00693 0.02857 -0.02008 0.03709 -0.00538 -0.06253 0.00918 -0.00661 -0.00611 0.00279 -0.00401 -0.00687 0.00274 0.00221 -0.00318 0.00240 -0.00170 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 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22396 0.97484 1.01130 1.09425 0.91080 1.79108 1.79852 1.79694 0.22842 0.22766 0.22780 0.77278 0.86949 0.84936 0.71957 0.85129 0.81156 0.74387 1.22397 0.97477 1.01141 1.09438 0.90784 1.80095 1.80259 1.78308 0.22729 0.22722 0.22924 0.90261 0.92275 0.66916 0.90243 0.93357 0.53425 0.74387 1.22396 0.97492 1.01098 1.09629 0.90828 1.80156 1.78623 1.79876 0.22718 0.22887 0.22754 0.91058 0.71047 0.87386 0.90580 0.61349 0.84960 1.13239 0.85932 0.94934 0.89357 0.99523 1.25580 1.16884 0.20806 0.43462 0.38403 1.13235 0.85943 0.95050 0.88816 1.23995 1.16910 1.04123 0.48376 0.40699 0.27129 1.13256 0.85911 0.98180 0.84645 1.02861 1.09552 1.24644 0.30138 0.28693 0.41121 1.13252 0.85918 0.97401 0.85478 1.24284 1.11096 1.02971 0.43419 0.40429 0.23086 1.15908 0.83122 0.82037 0.70819 0.97132 1.15523 1.00838 0.14929 0.40500 0.17124 1.17429 0.81400 0.72847 0.68928 0.79602 0.87301 0.95775 0.02482 0.06533 0.22063 1.17440 0.81395 0.75610 0.38264 0.82850 0.82623 0.92757 0.03246 0.02648 -0.29969 1.17438 0.81403 0.75158 0.56321 0.83345 0.85228 0.92998 0.17915 0.13355 0.15448 1.17440 0.81404 0.75520 0.55622 0.82963 0.84805 0.93274 0.16200 0.15442 0.17484 1.17468 0.81386 0.80859 0.25136 0.77358 0.85997 0.78570 0.14684 0.13340 0.08661 1.17442 0.81414 0.75632 0.52270 0.82563 0.84387 0.93486 0.13071 0.11142 0.10293 1.17442 0.81415 0.75633 0.52720 0.82635 0.84442 0.93345 0.15242 0.11711 0.07516 1.17452 0.81435 0.80194 0.13594 0.81456 0.79864 0.85606 0.07620 0.14058 0.08233 1.17443 0.81416 0.75692 0.53684 0.83397 0.85520 0.90986 0.19548 0.18695 -0.02594 1.17439 0.81416 0.74607 0.57641 0.75832 0.88558 0.94961 -0.01632 0.11650 0.18311 1.17491 0.81365 0.72763 0.91944 0.82865 0.79993 0.74215 0.17401 0.18321 0.19134 0.50535 0.20251 0.47991 0.15191 0.51437 0.23606 0.51422 0.24288 0.51552 0.25619 0.51530 0.25229 0.51534 0.25147 0.49736 0.21383 0.50743 0.22082 0.46861 0.13662 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 Cl Cl Cl O O O O N C C C C C C C C C C C H H H H H H H H H H 0.096506 0.108627 0.107742 -0.281186 -0.442746 -0.190018 -0.273339 -0.379319 -0.343622 0.531363 -0.386098 -0.401558 0.165392 -0.216992 -0.220997 0.304874 -0.237883 -0.187828 -0.554921 0.292133 0.368179 0.249562 0.242897 0.228288 0.232415 0.233194 0.288809 0.271752 0.394771 0.00000 -8.46752570e-01 -5.73037568e-01 1.15330446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1522 -1.4565 2.9314 3.9175 -137.8563 -127.0221 -123.8017 4.2177 -2.4287 6.8040 -8.2962 2.5379 5.7583 4.2177 -2.4287 6.8040 -372.6977 -62.8790 84.4708 -102.6772 -93.3738 23.3748 -136.9277 -2.2156 44.6811 -10.1058 -10226.1241 -1597.7720 -1019.8963 -174.9310 455.2401 -221.0748 -10.7621 445.6527 -44.4277 -1853.5075 -1736.4672 -359.2636 19.3507 89.0783 -112.2009 0 -2159.7987408 8.186E-9 1.803E-5 -6.1680535,1.8868991,4.2811544,3.1357396,-1.8056841,5.0586408 C01 [X(C11H10Cl3N1O4)] -0.8467526 -0.5730376 1.1533045 @ -0.000002480 -0.000009239 0.000008333 0.000001751 -0.000010682 0.000001609 0.000002142 -0.000029950 0.000011242 0.000021741 -0.000009083 -0.000008884 -0.000002520 0.000020346 0.000016635 0.000012350 -0.000014135 0.000008290 -0.000003804 -0.000007238 -0.000026378 0.000047441 -0.000020722 0.000003591 0.000000265 0.000012097 0.000028440 -0.000000320 0.000006358 -0.000090263 -0.000011580 -0.000008967 0.000020323 0.000012190 0.000022058 0.000026126 -0.000034899 -0.000002063 -0.000039293 0.000004189 0.000011795 0.000007417 -0.000016119 -0.000012824 0.000004249 -0.000008211 0.000032709 0.000023221 0.000006824 0.000011171 -0.000016958 -0.000038547 0.000006439 0.000020681 0.000003679 0.000041156 -0.000010466 -0.000001173 -0.000014390 0.000012073 -0.000011111 -0.000002720 -0.000001031 0.000006346 0.000012681 0.000005539 -0.000001155 -0.000011120 -0.000000856 -0.000000382 -0.000000255 0.000000524 -0.000001113 -0.000003529 0.000002732 -0.000004726 0.000005711 0.000000159 0.000004244 -0.000014168 -0.000003300 0.000009838 -0.000004138 -0.000003565 0.000005141 -0.000007295 -0.000000188 316.4809999999999 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000101071 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.4809999999999 0 1 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12482.inp" -scrdir="/scratch/" chk=000101071-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 000101071 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 2 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 (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| 0.000109 0.000038 0.114796 0.030563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.998147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.9546307068 234 532 234 83 83 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 29 29 29 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 0 316.4809999999999 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030130 0.000000 3.042826 3.029668 0.000000 4.086624 3.150555 3.164656 0.000000 8.411319 6.625138 6.192499 4.601796 0.000000 9.318735 8.109621 6.813255 5.799450 2.328646 0.000000 5.013661 5.180557 3.728846 2.375130 4.891528 5.091350 0.000000 6.161287 5.046437 4.366652 2.270583 2.655467 3.607159 2.347827 0.000000 7.393145 6.472493 5.403127 3.670103 2.424788 2.474372 2.885102 1.471101 0.000000 8.252149 7.467952 6.653402 4.448009 3.264025 3.245857 3.535852 2.520170 1.541021 0.000000 8.904249 7.794997 7.494340 4.915789 3.317520 3.909648 4.577513 3.160061 2.573829 1.417706 0.000000 8.676570 8.347427 7.235964 5.229004 4.583339 4.019341 3.740367 3.572397 2.553907 1.414379 2.448259 0.000000 8.391110 7.072656 6.069694 4.683569 1.407353 1.243435 4.265804 2.463961 1.530162 2.511941 3.097081 3.600109 0.000000 9.873405 8.917185 8.716730 6.001083 4.654759 5.059920 5.550292 4.468554 3.869552 2.451408 1.411441 2.825257 4.413152 0.000000 9.670714 9.405628 8.497755 6.262093 5.628183 5.146091 4.885337 4.770791 3.858045 2.451127 2.826442 1.413095 4.780716 2.447015 0.000000 4.990674 4.435296 3.545260 1.430196 4.000329 4.720268 1.254077 1.367018 2.465024 3.300398 4.080725 3.962282 3.695139 5.209451 5.119297 0.000000 10.231026 9.666273 9.169058 6.601877 5.659906 5.588284 5.683483 5.137317 4.374106 2.833239 2.449602 2.448938 5.112470 1.414979 1.413357 5.653044 0.000000 2.747338 2.807837 2.803468 1.458868 6.024389 7.050694 2.781686 3.607953 4.895074 5.612895 6.172334 6.158071 6.004817 7.141179 7.130891 2.442561 7.577973 0.000000 1.871137 1.859183 1.856011 2.462584 6.578066 7.617555 3.822031 4.469057 5.773735 6.749628 7.354708 7.372310 6.650628 8.442185 8.459554 3.463692 8.948240 1.536119 0.000000 7.258886 6.719860 5.153489 3.961575 3.281470 2.645698 2.559362 2.093983 1.103504 2.156956 3.456991 2.589325 2.129090 4.608138 4.000695 2.591867 4.826361 4.965223 5.765112 0.000000 6.341665 4.735983 4.588767 2.378772 2.261246 3.856911 3.239216 1.021550 2.164738 3.093526 3.332856 4.329864 2.638565 4.665157 5.423861 2.075419 5.563940 3.829842 4.551666 2.972791 0.000000 8.837549 7.372008 7.367131 4.759112 2.700928 3.905061 4.913778 3.057016 2.780587 2.182888 1.096471 3.442481 2.958977 2.176862 3.922912 4.155159 3.442391 6.121959 7.186559 3.833035 2.884208 0.000000 8.412237 8.366139 6.882688 5.306984 5.005505 4.103404 3.418468 3.770219 2.743978 2.176432 3.440550 1.095871 3.840486 3.921063 2.179729 3.934524 3.442262 6.082862 7.206010 2.314409 4.671382 4.346969 0.000000 10.506594 9.360634 9.456888 6.608229 5.119625 5.792646 6.451493 5.201379 4.747904 3.443550 2.175822 3.920909 5.127536 1.095652 3.439998 5.988975 2.179628 7.769263 9.062264 5.582296 5.217664 2.504612 5.016711 0.000000 10.160860 10.169799 9.091505 7.020808 6.631462 5.925965 5.407989 5.654957 4.729120 3.441698 3.921791 2.176166 5.681898 3.440921 1.095358 5.845064 2.179423 7.747439 9.086063 4.674537 6.386192 5.018262 2.507342 4.346780 0.000000 11.095709 10.597207 10.186472 7.555701 6.678900 6.598345 6.652839 6.200379 5.469695 3.928847 3.442098 3.442020 6.173362 2.181028 2.179768 6.663646 1.095608 8.470442 9.885146 5.899744 6.597783 4.346724 4.347901 2.511293 2.512145 0.000000 2.903483 3.787131 2.978083 2.111094 6.394176 7.080026 2.268161 3.814708 4.875898 5.515966 6.260627 5.815141 6.130138 7.158285 6.774365 2.470676 7.391908 1.105876 2.170127 4.735721 4.296361 6.397352 5.586844 7.892684 7.260665 8.264579 0.000000 2.899143 2.951064 3.773656 2.078161 6.626030 7.836964 3.586005 4.269915 5.587039 6.099081 6.466436 6.643593 6.724106 7.298679 7.457963 3.205185 7.760544 1.102695 2.156798 5.781180 4.369012 6.386362 6.687531 7.817194 8.074687 8.569054 1.816494 0.000000 9.212404 7.285267 6.864428 5.509463 0.994693 2.422713 5.822075 3.625865 3.296392 4.073033 4.037546 5.338616 1.981189 5.280273 6.331431 4.951479 6.309230 6.919560 7.360218 4.047104 3.191544 3.373550 5.750279 5.650416 7.321235 7.286321 7.317019 7.532729 0.000000 C11H10Cl3NO4 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 0 316.4809999999999 AuxInfo=1/0/N:17,14,15,11,12,18,10,9,13,16,19,1,2,3,8,5,6,7,4/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:29ClClClOOO1O1NCC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s10;s5s6s9;s11;s12;s4s7s8;s14s15;s4;s1s2s3s18;s9;s8;s11;s12;s14;s15;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5179392 0.1206451 0.1120659 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= 10731 NPrTT= 53076 LenC2= 8722 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.79D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 220 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2159.42631817280 -2157.81490410472 1.611414068076 -2159.07301186559 -1.258107760862 -2159.75186329465 -0.678851429066 -2159.75089662706 0.000966667591 -2159.77491604057 -0.024019413511 -2159.79704043804 -0.022124397466 -2159.79859078581 -0.001550347777 -2159.79865944492 -0.000068659106 -2159.79867997650 -0.000020531580 -2159.79867958264 0.000000393855 -2159.79867813324 0.000001449407 -2159.79868031173 -0.000002178492 -2159.79868029998 0.000000011753 -2159.79868042661 -0.000000126633 -2159.79868043697 -0.000000010357 -2159.79868043754 -0.000000000575 -2159.79868043763 -0.000000000089 -2159.79868043762 0.000000000013 -2159.79868044 19 2.152376175872e+03 -8.654766619482e+03 2.566637132465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498989. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.39D-14 1.11D-09 XBig12= 2.86D+02 5.95D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.39D-14 1.11D-09 XBig12= 1.01D+02 2.01D+00. 87 vectors produced by pass 2 Test12= 1.39D-14 1.11D-09 XBig12= 7.49D-01 1.17D-01. 87 vectors produced by pass 3 Test12= 1.39D-14 1.11D-09 XBig12= 7.38D-04 2.48D-03. 78 vectors produced by pass 4 Test12= 1.39D-14 1.11D-09 XBig12= 2.77D-07 7.25D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.11D-09 XBig12= 2.59D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.11D-09 XBig12= 4.01D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.147 8.176 155.292 -0.921 10.197 153.281 265.308 12.676 280.418 4.252 36.628 338.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1936.700S 2017-07-24T23:59:49.000+02:00 -100.72973 -100.72839 -100.72679 -18.83913 -18.82171 -18.79298 -18.76532 -14.05020 -10.08546 -10.06480 -10.06320 -9.99452 -9.98599 -9.93557 -9.92100 -9.92018 -9.91979 -9.91952 -9.91877 -9.20840 -9.20711 -9.20554 -7.03490 -7.03372 -7.03218 -7.02016 -7.02004 -7.01880 -7.01863 -7.01725 -7.01703 -1.04354 -1.02697 -0.96534 -0.95087 -0.88250 -0.86232 -0.79317 -0.77019 -0.76848 -0.73798 -0.69612 -0.68884 -0.66873 -0.59954 -0.58299 -0.56084 -0.54605 -0.54525 -0.52371 -0.48721 -0.48505 -0.46555 -0.44794 -0.44266 -0.43563 -0.43146 -0.42458 -0.41104 -0.41054 -0.40139 -0.38977 -0.38603 -0.38409 -0.36828 -0.36743 -0.33649 -0.32703 -0.32394 -0.31381 -0.30999 -0.30827 -0.30348 -0.29951 -0.28561 -0.28265 -0.27178 -0.27012 -0.26659 -0.25200 -0.24205 -0.23888 -0.23412 -0.09617 -0.08198 -0.05822 -0.05440 -0.04687 -0.04279 -0.02128 0.01096 0.05084 0.07272 0.08161 0.08712 0.09302 0.10639 0.10886 0.11870 0.12211 0.13240 0.13407 0.13960 0.14453 0.15309 0.18276 0.18675 0.18999 0.20375 0.21139 0.23309 0.24124 0.25032 0.25439 0.26225 0.26577 0.27313 0.27753 0.28937 0.30241 0.30714 0.31754 0.32615 0.32916 0.33488 0.33717 0.34562 0.35960 0.36748 0.36972 0.37661 0.38584 0.39383 0.40434 0.40733 0.41740 0.43172 0.43823 0.45449 0.46161 0.47023 0.47424 0.50143 0.50514 0.53430 0.55345 0.55766 0.57186 0.58129 0.58724 0.59030 0.60036 0.61267 0.63191 0.64097 0.64739 0.65956 0.66611 0.67834 0.69242 0.69836 0.70472 0.71721 0.72744 0.73506 0.73942 0.75958 0.76975 0.78457 0.79908 0.80857 0.81909 0.84232 0.84997 0.85866 0.87149 0.89619 0.91021 0.91638 0.92608 0.93623 0.95617 0.97265 0.99531 1.00986 1.02045 1.06623 1.07370 1.10368 1.11144 1.12981 1.16394 1.16579 1.20732 1.23735 1.30844 1.36063 1.43447 1.50802 1.58827 1.66106 1.67114 1.69640 5.84609 5.84638 5.85971 5.86904 5.88507 5.89308 5.89357 5.89685 5.90258 8.54316 8.69840 8.70587 22.27500 22.35631 22.38836 22.42650 22.53142 22.53456 22.54316 22.60970 22.63957 22.66906 22.76525 31.47323 41.42469 41.49187 41.50514 41.52296 217.41457 217.57912 217.58772 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 Cl Cl Cl O O O O N C C C C C C C C C C C H H H H H H H H H H 0.096493 0.108709 0.107799 -0.281208 -0.442748 -0.190047 -0.273372 -0.379245 -0.343400 0.531185 -0.385950 -0.401588 0.165414 -0.217005 -0.221039 0.304885 -0.237856 -0.187599 -0.555183 0.292080 0.368143 0.249534 0.242900 0.228296 0.232439 0.233176 0.288716 0.271712 0.394761 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 Cl Cl Cl O O O O N C C C C C C C C C C C 0.096493 0.108709 0.107799 -0.281208 -0.047987 -0.190047 -0.273372 -0.011102 -0.051320 0.531185 -0.136416 -0.158689 0.165414 0.011291 0.011400 0.304885 -0.004681 0.372829 -0.555183 0.00000 -9.82633905e-01 -8.14061292e-02 1.18486300e+00 1.85146724e+02 8.17563174e+00 1.55292261e+02 -9.21331030e-01 1.01974742e+01 1.53280543e+02 -11.6100 -6.4842 -3.6058 -0.0017 -0.0005 0.0019 11.9585 18.2653 21.3008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5934 18.1582 21.2239 36.8188 42.8619 54.7143 77.1591 100.1401 103.8531 158.4760 182.0357 188.9297 222.7173 233.1056 263.0256 266.6645 296.1023 321.2263 345.1582 357.5312 400.6450 414.2315 486.9580 514.3253 519.3879 569.6347 607.8128 608.5103 616.7405 624.8245 637.0468 668.0450 693.8493 696.9793 705.4974 735.3281 769.4104 824.3685 848.4561 854.5784 911.9906 929.7534 978.7024 991.0581 998.5913 1000.9594 1025.9912 1053.1837 1072.4517 1076.6914 1090.2031 1111.6330 1174.6403 1182.9774 1191.9762 1200.2894 1256.6233 1258.1974 1289.8029 1308.9615 1346.1117 1358.2336 1388.9123 1435.9630 1447.2147 1471.6749 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