Gaussian 09 GINC-KIMIK2035 CBGUSER 000192748 EM64L-G09RevD.01 18-Oct-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 143.9495 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30409.inp" -scrdir="/scratch/" chk=000192748.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 000192748 1 2 3 4 5 6 7 79 14 14 12 12 12 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 2 2 0 0 0 1 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 1 2 3 4 4 4 4 5 6 5 6 7 1.9691 1.1535 1.1535 1.4552 1.4552 1.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 108.596 108.5963 106.416 112.3059 110.3597 110.3597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 2 3 2 3 5 6 5 6 4 4 4 4 3 2 3 2 -1 -1 -2 -2 181.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0191 180.4741 179.5197 D1 5 4 7 6 -124.7176 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 27 100 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 7 7 7 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= 703 NPrTT= 3600 LenC2= 692 LenP2D= 2845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 5.40D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01359 0.01359 0.03847 0.06040 0.07848 0.15879 0.16006 0.18775 0.20941 0.25000 0.30384 0.36480 0.37578 1.17790 1.32122 RFO step: Lambda=-2.27462041D-06. 1 2 3 0.00404329 0.00002333 0.00000000 0.00001836 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 3.88107 2.25389 2.25389 2.77026 2.77027 2.08524 1.91160 1.91160 1.80749 1.97283 1.92654 1.92655 3.15021 3.15160 3.10744 3.17568 -2.19366 -0.00047 -0.00020 -0.00020 -0.00017 -0.00017 0.00014 -0.00011 -0.00011 -0.00016 0.00013 0.00012 0.00010 -0.00001 -0.00012 0.00031 -0.00030 -0.00032 -0.00248 0.00025 0.00025 0.00022 0.00022 0.00003 0.00010 0.00010 -0.00012 -0.00040 0.00017 0.00017 -0.00012 -0.00072 0.00819 -0.00814 0.00027 0.00034 -0.00034 -0.00034 -0.00062 -0.00063 0.00032 -0.00109 -0.00109 -0.00161 0.00135 0.00109 0.00105 0.00182 -0.00245 -0.00010 0.00020 -0.00329 -0.00214 -0.00009 -0.00009 -0.00041 -0.00041 0.00035 -0.00098 -0.00099 -0.00173 0.00095 0.00126 0.00122 0.00170 -0.00316 0.00809 -0.00793 -0.00303 3.87893 2.25379 2.25379 2.76986 2.76985 2.08560 1.91061 1.91061 1.80576 1.97378 1.92780 1.92777 3.15191 3.14843 3.11553 3.16775 -2.19669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000213 0.007036 0.004046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162470e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 4 4 4 5 6 5 6 7 2.0538 1.1927 1.1927 1.466 1.466 1.1035 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 1 1 1 5 5 6 4 4 4 4 4 4 5 6 7 6 7 7 109.5264 109.5266 103.5614 113.0347 110.3825 110.3832 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A7 A8 A9 A10 2 3 2 3 5 6 5 6 4 4 4 4 3 2 3 2 -1 -1 -2 -2 180.4938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003 180.5732 178.0434 181.953 1 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; 0.000000 3.728138 0.000000 3.728045 4.355592 0.000000 1.969114 2.608574 2.608573 0.000000 2.796849 1.153531 3.443663 1.455152 0.000000 2.796855 3.443567 1.153533 1.455153 2.417088 0.000000 2.534223 3.183180 3.183156 1.133053 2.132728 2.132729 0.000000 2.8478706 1.9215022 1.1995233 -0.90839 -0.89634 -0.83646 -0.73556 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1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S 1.21976 0.77571 1.39068 0.93792 1.30759 0.52844 0.18054 0.44741 0.01425 0.01912 0.01767 1.16043 0.82955 0.95760 0.74378 1.00988 0.87138 0.83981 0.15628 0.17531 0.18662 1.16043 0.82955 0.95760 0.74379 1.00993 0.87132 0.83981 0.15628 0.17532 0.18662 1.17429 0.81423 0.71191 0.81532 0.86662 0.81065 0.96255 0.09610 0.07009 0.26238 1.17452 0.81394 0.77805 0.24258 0.90383 0.84212 0.82520 0.10566 0.16804 0.18183 1.17452 0.81394 0.77805 0.24257 0.90385 0.84210 0.82520 0.10564 0.16807 0.18183 0.48333 0.16058 0.0001 -2.0138 -2.1769 2.9655 -54.8649 -43.6226 -39.8919 -0.0012 0.0006 -1.2098 -8.7384 2.5039 6.2346 -0.0012 0.0006 -1.2098 0.0041 50.2641 -10.7341 -0.0026 6.1365 -7.2455 -0.0001 18.7218 1.3645 -0.0003 -547.1215 -479.4176 -68.2961 -0.0066 0.0113 -0.0121 -3.7297 0.0067 16.0400 -181.6358 -90.7966 -97.0305 -0.7737 0.0026 -0.0010 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; 0.000000 3.873458 0.000000 3.872971 4.447281 0.000000 2.053774 2.658458 2.658450 0.000000 2.894765 1.192705 3.507140 1.465961 0.000000 2.894769 3.506513 1.192705 1.465961 2.445379 0.000000 2.549204 3.204326 3.204056 1.103464 2.119781 2.119790 0.000000 2.7584128 1.7654686 1.1186899 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= 63 63 63 63 63 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 703 NPrTT= 3600 LenC2= 692 LenP2D= 2832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 5.68D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -237.335938824586 -237.231214911940 0.104723912646 -237.338813778394 -0.107598866453 -237.421227124711 -0.082413346317 -237.422470601621 -0.001243476910 -237.422668935512 -0.000198333891 -237.422675397748 -0.000006462236 -237.422675651936 -0.000000254188 -237.422675660486 -0.000000008549 -237.422675661994 -0.000000001508 -237.422675662397 -0.000000000403 -237.422675662401 -0.000000000004 -237.422675662 12 2.277466157799e+02 -8.660022871099e+02 2.416724064284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946151. IVT= 31227 IEndB= 31227 NGot= 939524096 MDV= 937459734 LenX= 937459734 LenY= 937455324 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.36207695e-05 -7.92300921e-01 -8.56466129e-01 1 2 3 4 5 6 7 35 7 7 6 6 6 1 0.000001309 -0.023268727 0.006892483 0.073747186 0.041028338 0.024924669 -0.073752564 0.041009775 0.024927903 0.000002693 0.008318358 -0.023886126 -0.064940334 -0.034657346 -0.024724425 0.064941514 -0.034646631 -0.024727859 0.000000195 0.002216233 0.016593354 0.073752564 0.037195570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -237.431282383648 -237.431588428207 -0.000306044558 -237.431581640456 0.000006787750 -237.431589927353 -0.000008286897 -237.431594804593 -0.000004877240 -237.431597445848 -0.000002641255 -237.431597448246 -0.000000002398 -237.431597448418 -0.000000000172 -237.431597448553 -0.000000000135 -237.431597448556 -0.000000000003 -237.431597449 10 2.273557419308e+02 -8.583725238096e+02 2.381041950644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946151. IVT= 31227 IEndB= 31227 NGot= 939524096 MDV= 937459734 LenX= 937459734 LenY= 937455324 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= 2016 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 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 -14.069306 -14.069303 -10.072101 -10.002743 -10.002706 -0.895580 -0.883377 -0.821879 -0.737620 -0.580135 -0.524345 -0.453935 -0.359389 -0.354878 -0.352240 -0.344615 -0.337164 -0.333134 -0.292246 -0.291876 -0.155575 -0.075942 -0.051175 -0.040681 -0.029094 0.027932 0.034462 0.035510 0.073289 0.116148 0.130671 0.167785 0.214918 0.264642 0.277159 0.295631 0.301188 0.324452 0.377995 0.390233 0.416018 0.424509 0.443774 0.446004 0.466734 0.496473 0.568779 0.573180 0.619959 0.630577 0.726479 0.807067 0.911376 0.934682 1.107002 1.263543 1.265231 5.938516 22.300357 22.500136 22.537661 31.427415 31.431660 22.047855 22.047855 15.960040 15.948064 15.951891 2.090185 2.271613 1.248647 1.044378 1.604311 1.134957 0.999143 1.738637 1.477785 1.772998 1.709499 1.680992 1.402546 0.801427 0.745047 1.458872 1.799949 1.869105 1.950479 1.529648 0.394233 0.344753 1.217713 1.268529 1.925449 1.322642 1.035439 0.957585 1.330851 1.360486 1.459895 1.392514 1.357827 1.098213 1.399646 1.075733 1.273793 1.329696 1.257630 1.567433 2.568713 2.058292 1.994081 1.697380 1.861991 3.588994 4.710405 3.029258 3.855305 2.768869 3.900452 3.893345 2.946448 57.408529 57.410688 57.375779 80.061040 80.061033 2.273557419308D+02 PT150.900S 2017-10-18T17:58:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 Br N N C C C H 0.160903 0.069350 0.069345 -0.584138 -0.035782 -0.035769 0.356090 0.00000 -0.89558 -0.88338 -0.82188 -0.73762 -0.58013 -0.52434 -0.45393 -0.35939 -0.35488 -0.35224 -0.34461 -0.33716 -0.33313 -0.29225 -0.29188 -0.15557 -0.07594 -0.05117 -0.04068 -0.02909 0.02793 0.03446 0.03551 0.07329 0.11615 0.13067 0.16779 0.21492 0.26464 0.27716 0.29563 0.30119 0.32445 0.37799 0.39023 0.41602 0.42451 0.44377 0.44600 0.46673 0.49647 0.56878 0.57318 0.61996 0.63058 0.72648 0.80707 0.91138 0.93468 1.10700 1.26354 1.26523 5.93852 22.30036 22.50014 22.53766 31.42742 31.43166 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 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 -14.06931 -14.06930 -10.07210 -10.00274 -10.00271 -0.89558 -0.88338 -0.82188 -0.73762 -0.58013 -0.52434 -0.45393 -0.35939 -0.35488 -0.35224 -0.34461 -0.33716 -0.33313 -0.29225 -0.29188 -0.15557 -0.07594 -0.05117 -0.04068 -0.02909 0.02793 0.03446 0.03551 0.07329 0.11615 0.13067 0.16779 0.21492 0.26464 0.27716 0.29563 0.30119 0.32445 0.37799 0.39023 0.41602 0.42451 0.44377 0.44600 0.46673 0.49647 0.56878 0.57318 0.61996 0.63058 0.72648 0.80707 0.91138 0.93468 1.10700 1.26354 1.26523 5.93852 22.30036 22.50014 22.53766 31.42742 31.43166 -0.00002 -0.00002 0.00009 -0.00003 -0.00066 0.07217 0.00000 0.35225 0.48398 -0.00001 0.05361 0.16205 -0.00533 -0.00001 -0.00003 0.01268 0.00001 0.01135 -0.00001 0.00400 0.13712 -0.00879 0.00000 0.00006 -0.04229 0.00779 0.00029 -0.04641 -0.06797 -0.00004 0.02944 -0.00004 0.10980 -0.03201 -0.01645 0.00002 0.04225 0.00003 -0.15775 -0.00010 0.01222 0.00003 0.01616 0.00026 0.01527 -0.11741 -0.02630 0.00001 -0.03731 -0.00024 -0.00003 0.04197 -0.05834 0.00003 -0.05267 -0.00018 -0.04086 -2.14999 0.04999 0.00000 -0.03914 0.00002 0.00677 0.00037 0.00038 0.00123 0.00009 0.00166 0.02653 0.00000 0.20096 0.33744 -0.00001 0.05220 0.19159 -0.00780 -0.00003 -0.00006 0.03071 0.00003 0.03669 -0.00004 0.01336 0.35037 -0.03915 -0.00002 0.00010 -0.10141 0.03400 0.00144 -0.23440 -0.15177 -0.00012 0.08862 -0.00024 0.59023 0.11466 0.19295 0.00064 0.44882 0.00009 -0.83981 -0.00051 -0.32203 -0.00003 0.08666 0.00185 -0.50362 -0.30595 0.12720 0.00044 -0.93493 -0.00213 0.00006 0.06244 -0.16086 0.00007 -0.30151 -0.00049 -0.17718 3.26399 -0.12929 -0.00001 0.02608 -0.00005 -0.04017 -0.00001 0.00001 0.00000 0.00022 -0.00001 0.00000 0.00283 0.00000 0.00000 0.05598 0.00002 -0.00001 0.00002 0.15547 0.02090 0.00021 0.02042 -0.00001 0.70293 0.00226 0.00001 0.00002 0.02631 -0.11162 -0.00038 -0.00007 -0.21530 -0.00123 0.00014 -0.07114 0.00004 0.00852 0.00002 0.00000 0.00010 -0.03356 0.00004 0.19377 0.00010 0.03468 0.00054 -0.73060 0.01940 -0.95094 -0.00041 0.00063 0.00058 -0.18961 0.00015 -0.24773 -0.18289 -0.00017 0.00001 0.10525 0.00000 -0.02076 0.00021 -0.00002 0.00000 -0.00955 0.00000 -0.00165 0.00001 0.00006 0.00006 0.00072 0.00000 -0.00009 0.02271 0.00000 0.07895 0.00587 0.00000 -0.03332 -0.37108 0.07404 0.00007 0.00015 -0.08971 0.00002 -0.28645 -0.00086 0.26534 0.50758 -0.03496 0.00001 0.00005 -0.04925 -0.04789 0.00146 -0.22814 0.17094 0.00002 -0.03769 0.00002 -0.01824 0.06911 -0.03732 -0.00036 -0.28039 -0.00013 0.79598 0.00032 0.13382 0.00014 0.07210 0.00171 -0.65982 -0.32871 0.01418 -0.00002 -0.47942 -0.00099 0.00012 0.07326 -0.33562 0.00010 -0.36817 -0.00009 -0.02981 -0.13999 -0.01453 0.00000 -0.03318 0.00000 -0.00400 -0.00002 -0.00002 -0.00023 0.00000 -0.00001 -0.00748 0.00000 -0.03193 -0.00630 -0.00001 0.09459 0.10995 -0.06445 -0.00013 -0.00022 0.14180 0.00004 0.10185 -0.00212 0.66033 -0.18293 -0.00015 0.00000 -0.00005 0.04078 -0.19364 -0.00054 0.10184 0.01062 0.00004 0.14601 0.00012 -0.08239 -0.02325 -0.03305 -0.00003 -0.02476 -0.00005 -0.37559 -0.00022 1.06222 0.00095 0.27113 0.00561 -0.32916 0.23434 -0.03002 0.00000 -0.12479 -0.00003 0.00007 -0.01915 0.10738 -0.00003 0.11161 0.00000 0.00512 0.05229 0.00571 0.00000 0.00980 0.00000 0.00124 -0.00015 0.00015 0.00000 0.00004 0.00000 0.00000 -0.00489 0.00000 0.00000 0.01445 0.00001 0.00000 0.00001 0.05735 0.00386 0.00008 0.00921 -0.00001 0.32414 0.00104 0.00000 -0.00001 -0.04638 -0.11217 -0.00052 -0.00006 -0.33060 -0.00189 0.00037 -0.30143 0.00029 -0.33006 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0.09886 0.06776 -0.18911 0.06879 0.05399 0.27621 0.20161 0.05355 0.06386 0.08291 0.03514 -0.06372 0.01767 -0.00722 0.00008 -0.00033 -0.00445 0.00244 -0.00443 0.00012 0.00329 -0.00530 -0.00214 0.00660 -0.04068 -0.02192 -0.01439 -0.01312 0.02602 0.03924 -0.02705 0.06059 0.12001 -0.10199 -0.00684 0.01461 -0.01658 -0.01736 0.00334 0.12883 0.07119 0.17718 -0.02646 -0.04265 0.16289 0.02467 0.13729 -0.92123 -0.35935 1.25982 -1.54362 -1.16846 -0.72967 -1.13900 0.60365 0.21166 0.30972 -0.83097 0.03615 1.08658 -0.84943 -0.55716 -0.22081 0.85363 -0.60926 0.26009 0.09095 -1.20855 0.46436 -0.19843 -0.79534 -1.64888 -1.34023 -1.79320 1.91635 -0.68573 0.00654 0.21749 -0.19000 -0.21492 0.21183 0.00248 -0.00003 -0.00147 0.00369 0.00124 -0.00735 0.01619 0.02066 0.00081 0.02382 -0.00642 0.00750 0.11064 0.05101 -0.04406 -0.02116 0.09756 -0.07518 -0.02197 -0.00847 0.00721 0.13514 -0.14642 0.21155 0.20616 0.02786 -0.09151 0.44060 0.22306 0.14270 0.30464 -1.06029 0.75071 0.17632 -0.60636 0.70757 -0.93795 -0.78653 -0.01096 -0.97162 0.08526 -0.24898 0.51339 0.13446 0.62042 -0.33554 -0.65852 -0.52843 0.97307 -1.57049 -0.94077 0.13901 0.32832 1.08396 0.77994 1.03746 -1.03669 0.31065 -0.01448 -0.15300 0.09341 0.11662 -0.11919 0.00130 -0.00005 -0.00165 0.00247 0.00046 0.00168 0.00776 0.00805 0.00396 0.01186 0.00054 -0.02027 0.06511 -0.09282 0.04106 -0.03171 0.06649 0.10968 -0.01547 -0.03116 0.02481 0.10983 0.31373 -0.08619 -0.05282 0.16638 -0.00144 -0.17432 0.16181 0.04577 0.69762 -0.53545 -0.29030 0.77293 -0.41628 1.00620 -0.28417 0.59852 -0.98079 -0.59032 -0.94675 0.01908 0.40911 0.21312 -0.44698 -0.27933 -0.22494 0.98669 -1.94912 -0.85973 -0.71930 0.23350 0.96087 0.73479 0.01872 0.56430 -0.52089 0.30676 0.02561 -0.10312 0.08631 0.06286 -0.06305 0.00000 0.00000 -0.00017 -0.00002 -0.00044 0.02942 0.00000 0.07495 -0.07085 0.00002 -0.24917 0.05856 0.03859 0.00004 0.00009 -0.05746 -0.00001 0.11380 -0.00022 0.07488 -0.01866 0.13765 0.00005 0.00039 -0.10439 0.00181 0.00032 -0.04716 -0.00154 -0.00008 -0.09308 -0.00007 0.03728 0.06672 -0.01065 0.00007 0.05883 0.00002 0.01450 0.00001 0.12888 0.00003 -0.01740 -0.00042 0.17798 -0.16591 -0.03430 -0.00017 0.13688 -0.00016 -0.00022 0.23590 0.68070 -0.00021 -1.32828 0.00054 0.14350 0.05410 0.02345 0.00000 -0.00060 0.00000 0.00239 0.00067 0.00069 0.00418 0.00011 0.00215 -0.03614 0.00000 -0.00505 -0.01305 0.00000 -0.09888 0.04302 0.03115 -0.00002 -0.00005 0.00742 0.00007 0.07845 -0.00050 0.16282 -0.10674 0.56070 0.00048 0.00257 -0.70205 -0.33156 0.00033 -0.01841 0.17426 -0.00055 -1.89502 -0.00131 1.41194 1.09389 0.22963 0.00125 0.75927 0.00029 1.06489 0.00062 1.53161 0.00006 -0.07090 -0.00133 1.28951 -0.36239 0.12718 -0.00017 1.64266 0.00272 0.00038 -0.44903 -3.23263 0.00114 2.17304 -0.00234 -0.74011 -0.06880 -0.19426 -0.00002 -0.11693 -0.00002 -0.06056 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S 1.22134 0.77288 1.38556 0.91290 1.32123 0.53994 0.19346 0.47631 0.01526 0.01703 0.01859 1.16053 0.82949 0.96529 0.77005 0.98743 0.86126 0.82838 0.16542 0.18877 0.20123 1.16053 0.82949 0.96529 0.77009 0.98753 0.86115 0.82838 0.16540 0.18879 0.20124 1.17435 0.81423 0.71701 0.79577 0.85646 0.78969 0.96409 0.08451 0.10017 0.23304 1.17459 0.81398 0.78423 0.26956 0.89004 0.82777 0.80785 0.09997 0.16291 0.18933 1.17459 0.81398 0.78423 0.26950 0.89009 0.82772 0.80784 0.09987 0.16298 0.18934 0.49399 0.14607 Mulliken charges: 1 1 2 3 4 5 6 7 Br N N C C C H 0.125515 0.042139 0.042111 -0.529320 -0.020231 -0.020153 0.359939 0.00000 1.00882320e-04 -7.40876297e-01 -8.26436590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -1.8831 -2.1006 2.8211 -54.9018 -44.0747 -40.3113 -0.0018 0.0003 -1.0494 -8.4726 2.3546 6.1180 -0.0018 0.0003 -1.0494 0.0113 52.0528 -9.4550 -0.0051 7.0815 -6.1911 0.0002 20.0674 1.6826 -0.0006 -566.0064 -520.4821 -67.2125 -0.0302 0.0138 -0.0337 -4.6174 0.0105 15.5640 -193.9844 -93.3594 -105.5564 -0.5502 0.0007 -0.0082 0 -237.4315974 6.317E-9 2.188E-4 -6.2991411,1.7505926,4.5485485,-0.001354,0.0002448,-0.7801802 C01 [X(C3H1Br1N2)] 0.0001009 -0.7408763 -0.8264366 @ -0.000000519 0.000427556 -0.000194627 -0.000170325 -0.000187788 0.000127875 0.000196312 -0.000151117 0.000145613 0.000026275 0.000200576 0.000568173 0.000114407 0.000008095 -0.000252802 -0.000161301 -0.000059898 -0.000288621 -0.000004849 -0.000237425 -0.000105611 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192748 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C3HBrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.9495 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30786.inp" -scrdir="/scratch/" chk=000192748-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192748 1 2 3 4 5 6 7 79 14 14 12 12 12 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 2 2 0 0 0 1 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| 0.000613 0.000227 0.007864 0.003722 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.392837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 155.4809824333 63 143 63 20 20 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; 0.000000 3.873459 0.000000 3.872972 4.447281 0.000000 2.053774 2.658458 2.658451 0.000000 2.894765 1.192705 3.507141 1.465961 0.000000 2.894769 3.506513 1.192706 1.465961 2.445379 0.000000 2.549204 3.204326 3.204056 1.103464 2.119781 2.119790 0.000000 C3HBrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;; 2.7584129 1.7654683 1.1186898 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= 703 NPrTT= 3600 LenC2= 692 LenP2D= 2832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 5.68D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -237.350987889875 -237.213594108526 0.137393781349 -237.319280253962 -0.105686145436 -237.430929096471 -0.111648842508 -237.431311176376 -0.000382079906 -237.431597107411 -0.000285931034 -237.431603615548 -0.000006508138 -237.431604006359 -0.000000390811 -237.431604234698 -0.000000228339 -237.431604236288 -0.000000001590 -237.431604236376 -0.000000000088 -237.431604236378 -0.000000000002 -237.431604236 12 2.273557798175e+02 -8.583726201994e+02 2.381042537123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2946251. IVT= 31327 IEndB= 31327 NGot= 939524096 MDV= 937459634 LenX= 937459634 LenY= 937455224 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523959 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2915625. 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.58D-15 4.17D-09 XBig12= 1.36D+02 8.15D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.58D-15 4.17D-09 XBig12= 1.28D+02 2.71D+00. 21 vectors produced by pass 2 Test12= 3.58D-15 4.17D-09 XBig12= 7.89D-01 1.89D-01. 21 vectors produced by pass 3 Test12= 3.58D-15 4.17D-09 XBig12= 1.91D-03 8.47D-03. 21 vectors produced by pass 4 Test12= 3.58D-15 4.17D-09 XBig12= 5.31D-07 1.56D-04. 4 vectors produced by pass 5 Test12= 3.58D-15 4.17D-09 XBig12= 8.30D-11 1.96D-06. 2 vectors produced by pass 6 Test12= 3.58D-15 4.17D-09 XBig12= 2.12D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 111 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.846 0.004 58.851 -0.892 0.002 29.228 134.420 0.021 123.928 2.957 0.008 48.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT69.700S 2017-10-18T17:59:08.000+02:00 -14.06930 -14.06930 -10.07210 -10.00274 -10.00270 -0.89558 -0.88338 -0.82188 -0.73762 -0.58013 -0.52434 -0.45393 -0.35939 -0.35488 -0.35224 -0.34461 -0.33716 -0.33313 -0.29224 -0.29187 -0.15557 -0.07594 -0.05117 -0.04068 -0.02909 0.02793 0.03446 0.03551 0.07328 0.11615 0.13067 0.16779 0.21492 0.26465 0.27716 0.29563 0.30119 0.32446 0.37800 0.39024 0.41601 0.42451 0.44377 0.44599 0.46675 0.49647 0.56878 0.57319 0.61997 0.63058 0.72648 0.80707 0.91138 0.93468 1.10701 1.26354 1.26523 5.93855 22.30036 22.50014 22.53766 31.42741 31.43166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Br N N C C C H 0.125540 0.042136 0.042108 -0.529337 -0.020231 -0.020153 0.359938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br N N C C C 0.125540 0.042136 0.042108 -0.169399 -0.020231 -0.020153 0.00000 6.76928925e-01 -2.85167515e-04 8.79620629e-01 6.78461472e+01 4.19655973e-03 5.88505612e+01 -8.91568535e-01 1.89925465e-03 2.92280067e+01 -0.0007 -0.0007 -0.0006 3.9139 5.3537 9.9633 125.7341 149.1751 182.5429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 125.7341 149.1731 182.5429 366.7072 373.3820 450.4255 574.5344 653.6852 889.4974 1026.6272 1126.2520 1276.7757 2202.7054 2203.5348 3065.2151 15.5391 13.1896 11.0489 8.1862 14.7986 12.0745 12.4055 5.9971 9.2169 3.5722 1.1074 1.3961 12.5602 12.5557 1.0836 0.1447 0.1729 0.2169 0.6486 1.2156 1.4433 2.4127 1.5098 4.2966 2.2183 0.8276 1.3409 35.9053 35.9195 5.9982 3.6034 1.8877 7.3889 0.1281 11.6901 0.1142 0.6337 38.9186 30.5823 22.7384 9.2777 1.5447 2.2218 5.7103 5.4886 35 7 7 6 6 6 1 0.18 0.00 0.02 -0.53 0.39 -0.06 -0.53 -0.39 -0.06 0.15 0.00 0.01 -0.05 0.10 0.01 -0.05 -0.10 0.01 0.19 0.00 0.00 0.00 0.17 0.00 -0.49 -0.10 0.07 0.49 -0.10 -0.07 0.00 -0.33 0.00 -0.12 -0.27 -0.03 0.12 -0.27 0.03 0.00 -0.41 0.00 0.10 0.00 0.04 -0.15 -0.25 0.33 -0.15 0.25 0.33 -0.09 0.00 -0.44 -0.09 -0.07 -0.28 -0.09 0.07 -0.28 -0.21 0.00 -0.42 0.00 0.00 0.00 -0.05 0.14 -0.20 0.05 0.13 0.20 0.00 0.03 0.00 0.14 -0.20 0.44 -0.14 -0.20 -0.44 0.00 0.61 0.00 0.20 0.00 -0.04 0.03 -0.20 -0.17 0.03 0.20 -0.17 -0.44 0.00 0.18 -0.47 -0.05 0.25 -0.47 0.05 0.24 -0.04 0.00 0.15 0.00 -0.04 0.00 -0.13 0.17 0.13 0.13 0.17 -0.13 0.00 0.06 0.00 0.60 -0.11 -0.24 -0.60 -0.11 0.24 0.00 -0.15 0.00 0.00 0.00 0.00 0.23 0.17 0.15 0.23 -0.17 0.15 0.06 0.00 0.02 -0.30 0.52 -0.19 -0.30 -0.52 -0.19 0.00 0.00 0.03 0.03 0.00 -0.03 -0.03 0.02 0.07 -0.03 -0.02 0.07 -0.36 0.00 0.40 0.15 0.01 -0.21 0.15 -0.01 -0.21 -0.62 0.00 0.42 -0.01 0.00 0.00 -0.10 -0.23 -0.05 -0.10 0.23 -0.05 0.54 0.00 0.44 -0.14 -0.04 -0.18 -0.14 0.04 -0.18 0.25 0.00 0.46 0.00 0.00 0.00 -0.08 -0.14 -0.05 0.08 -0.14 0.05 0.00 0.39 0.00 -0.01 -0.06 -0.07 0.01 -0.06 0.07 0.00 0.88 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.99 0.00 -0.07 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.17 0.00 0.00 -0.02 0.04 0.00 -0.02 -0.04 0.00 -0.98 0.00 0.00 0.00 0.00 -0.18 -0.34 -0.12 -0.18 0.34 -0.12 -0.06 0.00 -0.06 0.26 0.48 0.17 0.26 -0.48 0.17 -0.08 0.00 -0.04 0.00 0.00 0.00 0.18 0.34 0.12 -0.18 0.34 -0.12 0.00 0.16 0.00 -0.26 -0.48 -0.17 0.26 -0.47 0.17 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.99 298.150 1.00000 1 2 3 4 5 6 7 35 7 7 6 6 6 1 78.91834 14.00307 14.00307 12.00000 12.00000 12.00000 1.00783 143.93231 654.26797 1022.24505 1613.26329 1.0 3.0E-5 -0.00162 -3.0E-5 1.0 0.0 0.00162 0.0 1.0 asymmetric 1 0.13238 0.08473 0.05369 2.75841 1.76547 1.11869 87726.9 180.90 214.63 262.64 527.61 537.21 648.06 826.63 940.51 1279.79 1477.09 1620.42 1836.99 3169.20 3170.39 4410.16 0.033413 0.039541 0.040485 0.001809 -237.398191 -237.392064 -237.391119 -237.429795 24.812 19.383 81.400 0.000 0.000 0.000 0.889 2.981 40.804 0.889 2.981 28.469 23.035 13.421 12.128 1 0.611 1.927 3.010 2 0.618 1.904 2.683 3 0.630 1.864 2.302 4 0.740 1.541 1.094 5 0.745 1.527 1.066 6 0.809 1.360 0.794 7 0.931 1.086 0.496 0.147220e+00 -0.832032 -1.915825 0.344379e+15 14.537037 33.472765 0.583339e-14 -14.234079 -32.775178 1 0.162311e+01 0.210347 0.484342 2 0.135961e+01 0.133414 0.307198 3 0.109932e+01 0.041125 0.094694 4 0.497582e+00 -0.303135 -0.697994 5 0.486466e+00 -0.312948 -0.720589 6 0.380591e+00 -0.419541 -0.966029 7 0.266678e+00 -0.574014 -1.321715 0.136455e+02 1.134990 2.613412 1 0.219837e+01 0.342102 0.787718 2 0.194863e+01 0.289730 0.667129 3 0.170769e+01 0.232408 0.535140 4 0.120540e+01 0.081131 0.186811 5 0.119760e+01 0.078313 0.180322 6 0.112837e+01 0.052452 0.120775 7 0.106667e+01 0.028031 0.064543 0.100000e+01 0.000000 0.000000 0.678723e+08 7.831693 18.033139 0.371839e+06 5.570354 12.826215 000192748 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7206 -0.0007 2.2358 2.8212 -47.1334 -54.9020 -40.4050 -0.0033 -3.3897 0.0004 0.3467 -7.4219 7.0751 -0.0033 -3.3897 0.0004 76.8749 -0.0378 2.5582 44.1231 0.0120 1.0811 17.0422 -0.0028 4.6110 0.0026 -561.5689 -566.0082 -65.1161 -0.0818 -16.3571 0.0042 0.0101 -7.1567 0.0030 -227.7663 -104.6982 -93.8140 -0.0083 -12.5421 -0.0073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -237.4316042 7.296E-9 2.272E-4 0.0334134 0.0395406 C01 [X(C3H1Br1N2)] 0.0001009 -0.7409367 -0.8264249 -0.1191141 -0.0000235 -0.0000029 -0.0000037 -0.4043315 0.0185827 0.0000135 0.1152707 -0.0278064 -0.0625021 0.0501906 0.0517078 0.0598401 -0.1090801 0.0309239 0.0352017 0.0105295 -0.1505014 -0.0620576 -0.049947 -0.0515753 -0.0598007 -0.1094003 0.0307831 -0.03524 0.0104142 -0.1505894 0.545761 -0.0000217 -0.0000102 0.0000467 0.9395321 -0.1267373 0.0000688 -0.2147841 0.3458079 -0.1762976 -0.0317388 -0.0039204 -0.0228157 -0.1630827 -0.0076339 -0.0424292 0.0189107 -0.049004 -0.1768724 0.0315346 0.0037787 0.0226995 -0.1627257 -0.0074949 0.0424012 0.0190442 -0.04886 0.0510828 0.0000058 0.0000223 0.0000339 0.0090882 0.0615763 -0.0000161 0.0406149 0.0809532 58.8505636|0.0062655|67.4960813|0.0002465|-3.767115|29.5780702 0.01723707 0.00000385 0.11551968 -0.00000315 -0.04100343 0.03114325 0.00015917 0.00479364 -0.00167761 0.75159253 0.00043418 0.00403223 -0.00107088 0.41847076 0.25424341 -0.00035345 0.00071378 -0.00034572 0.22936423 0.13005672 0.08746393 0.00016260 -0.00480004 0.00167833 0.00028333 0.00059292 0.00030765 0.75256601 -0.00043188 0.00402717 -0.00106957 -0.00059317 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0.16874833 0.18895072 -0.00085858 0.01425498 -0.00310807 0.00249000 -0.00149006 -0.00104248 -0.76084691 0.41277862 0.22701949 -0.21650589 0.07577962 0.05902255 -0.03976638 0.01070801 0.00761452 1.02071311 0.01474936 -0.02711621 0.00195395 0.00037810 -0.00078023 -0.00085496 0.41445850 -0.26554196 -0.12904730 0.09160359 -0.09515691 -0.04022405 -0.01070901 0.00713432 0.00379349 -0.51835714 0.38453061 -0.00516088 0.00546105 0.00239816 0.00000570 -0.00099779 -0.00036039 0.22689029 -0.12847230 -0.10277447 0.05023177 -0.03115577 -0.08575119 -0.00760775 0.00379205 0.00461877 -0.29441264 0.16842448 0.18883187 0.00138780 -0.00000129 0.00000194 -0.00084917 -0.00021094 0.00258170 -0.00084552 0.00020874 -0.00258124 -0.04173303 -0.00000411 -0.00004015 -0.00523264 -0.00787551 -0.03006102 -0.00522535 0.00787659 0.03005352 0.05249791 0.00000234 -0.01539111 0.02301218 0.00045454 0.00065811 0.00164089 -0.00045663 0.00065783 0.00164056 -0.00000323 -0.03230469 -0.03794517 -0.00632952 -0.00306810 -0.01704595 0.00632597 -0.00306962 -0.01705171 0.00000652 0.05251758 -0.00000074 0.00310654 -0.00453404 0.00204560 0.00107050 0.00076965 -0.00204767 0.00106931 0.00077140 -0.00004188 -0.04290497 -0.30782438 -0.00490718 -0.00404497 -0.00695341 0.00490663 -0.00404561 -0.00696276 0.00004525 0.04574920 0.32473354 0.00000032 -0.00041357 0.00019366 0.00017366 0.00018628 -0.00012605 -0.00020025 0.00014985 -0.00014349 -0.00002608 -0.00023362 -0.00061285 -0.00011856 -0.00000672 0.00025454 0.00016613 0.00006098 0.00029000 0.00000478 0.00025681 0.00014420 -0.000000316 0.000413566 -0.000193661 -0.000173656 -0.000186276 0.000126050 0.000200248 -0.000149845 0.000143495 0.000026077 0.000233623 0.000612855 0.000118565 0.000006716 -0.000254544 -0.000166132 -0.000060978 -0.000289998 -0.000004785 -0.000256807 -0.000144196 143.9495 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.2,2.2,5.1,6.1/rA:7BrN1N1CC2C2H/rB:;;s1;s2s4;s3s4;s4;/rC:;;;;;;;