Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 30-Jul-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 6 6 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt=(calcfc,tight) freq uwb97xd scrf=(solvent=diethylether) def2svpnosymm 127.05701599999999 0 2 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/SF5_Radical.log mem=300GB chk=SF5_Radical.chk #p opt=(calcfc,tight) freq uwb97xd scrf=(solvent=diethylether) def2svp 1/7=10,10=4,18=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=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 32 19 19 19 19 19 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6239 1.6239 1.6239 1.6239 1.5705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9665 89.9665 91.3863 89.9665 91.3863 89.9665 91.3863 91.3863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 179.9329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9329 182.7718 177.2282 D1 D2 D3 D4 D5 2 2 2 3 4 1 1 1 1 1 5 6 6 6 6 3 3 5 4 5 88.6141 -90.0 90.0 -90.0 -90.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 6 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 2 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.11561 0.11763 0.16399 0.21140 0.21259 0.21329 0.26661 0.32170 0.39175 0.39541 0.41347 -9.13307260e-13 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 3.06773 3.06773 3.06773 3.06773 2.96745 1.57020 1.57020 1.59512 1.57021 1.59512 1.57021 1.59512 1.59512 3.14041 3.14041 3.19022 3.09297 1.54648 -1.57080 1.57080 -1.57080 -1.57080 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 -0.00000 -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 0.00000 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 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 3.06773 3.06773 3.06773 3.06773 2.96745 1.57021 1.57021 1.59512 1.57021 1.59512 1.57021 1.59512 1.59512 3.14041 3.14041 3.19022 3.09297 1.54648 -1.57080 1.57080 -1.57080 -1.57080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.274005e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6234 1.6234 1.6234 1.6234 1.5703 -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 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9661 89.9661 91.3934 89.9661 91.3934 89.9661 91.3934 91.3934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 3 2 1 1 1 4 5 4 3 2 3 -1 -1 -2 179.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9322 182.786 D1 D2 D3 D4 2 2 2 3 1 1 1 1 5 6 6 6 3 3 5 4 88.6069 -90.0 90.0 -90.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0010057393 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.623852 0.000000 1.623852 2.295801 0.000000 1.623852 3.246753 2.295801 0.000000 1.623852 2.295801 3.246753 2.295801 0.000000 1.570517 2.286223 2.286223 2.286223 2.286223 0.000000 3.5732678 3.5732678 2.5234899 -24.86867 -8.39321 -6.34663 -6.34663 -6.34579 -1.45941 -1.34647 -1.34647 -1.34543 -1.30212 -0.91132 -0.74059 -0.74059 -0.73365 -0.62913 -0.62467 -0.62467 -0.60602 -0.57755 -0.55139 -0.55086 -0.55086 -0.53983 -0.53983 -0.51370 -0.39670 0.06387 0.15476 0.15476 0.40526 0.55999 0.55999 0.57695 0.66114 0.70262 0.70262 0.91704 0.96596 1.11691 1.14866 1.14866 1.19903 1.20689 1.21925 1.21925 1.22450 1.25473 1.32673 1.32673 1.36215 1.47787 1.49856 1.49856 1.64674 1.65164 2.00018 2.00018 2.21739 3.03890 3.03890 3.04423 3.06798 3.07507 3.08461 3.09744 3.09789 3.09789 3.09922 3.10998 3.10998 3.11132 3.11509 3.18386 3.18386 3.24995 3.27613 3.27613 3.29940 3.40359 3.40844 3.40844 3.65728 3.82075 -89.37958 -24.89936 -24.86397 -24.86397 -24.86391 -24.86377 -8.38828 -6.34377 -6.34377 -6.33664 -1.45267 -1.33896 -1.33371 -1.33371 -1.28898 -0.89150 -0.72713 -0.72713 -0.71203 -0.62464 -0.61291 -0.61291 -0.58258 -0.57148 -0.54326 -0.54326 -0.53739 -0.53359 -0.53359 -0.50828 -0.10774 0.07425 0.17980 0.17980 0.41202 0.58105 0.58268 0.58268 0.67237 0.70879 0.70879 0.95312 0.97178 1.12052 1.15325 1.15325 1.20108 1.21562 1.22687 1.22687 1.23892 1.26117 1.33186 1.33186 1.37168 1.48099 1.50061 1.50061 1.65421 1.65588 2.00950 2.00950 2.22040 3.04387 3.04387 3.05475 3.06792 3.08315 3.08473 3.10191 3.10228 3.10228 3.10410 3.11347 3.11347 3.11562 3.11985 3.19512 3.19512 3.26007 3.28864 3.28864 3.30915 3.41081 3.41400 3.41400 3.66534 3.83284 0.0000 -0.0000 -0.6404 0.6404 -39.3494 -39.3494 -35.3603 -0.0000 -0.0000 0.0000 -1.3297 -1.3297 2.6594 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.2276 0.0000 0.0000 2.0354 0.0000 0.0000 2.0354 0.0000 -184.7985 -184.7985 -85.8865 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -58.0378 -43.5044 -43.5044 -0.0000 -0.0000 0.0000 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; 0.000000 1.623370 0.000000 1.623370 2.295114 0.000000 1.623370 3.245781 2.295114 0.000000 1.623370 2.295114 3.245781 2.295114 0.000000 1.570306 2.285863 2.285863 2.285863 2.285863 0.000000 3.5748756 3.5748756 2.5250019 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 1 0.7538 Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Direct CPHF calculation. 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. 1761 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=78189619. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.67D-14 4.76D-09 XBig12= 2.49D-01 1.36D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.67D-14 4.76D-09 XBig12= 5.37D-02 8.02D-02. 15 vectors produced by pass 2 Test12= 1.67D-14 4.76D-09 XBig12= 1.20D-02 6.73D-02. 15 vectors produced by pass 3 Test12= 1.67D-14 4.76D-09 XBig12= 3.32D-04 5.51D-03. 15 vectors produced by pass 4 Test12= 1.67D-14 4.76D-09 XBig12= 1.15D-05 9.73D-04. 15 vectors produced by pass 5 Test12= 1.67D-14 4.76D-09 XBig12= 4.10D-07 2.04D-04. 15 vectors produced by pass 6 Test12= 1.67D-14 4.76D-09 XBig12= 1.69D-08 3.17D-05. 15 vectors produced by pass 7 Test12= 1.67D-14 4.76D-09 XBig12= 2.87D-10 5.48D-06. 7 vectors produced by pass 8 Test12= 1.67D-14 4.76D-09 XBig12= 2.81D-12 4.59D-07. 3 vectors produced by pass 9 Test12= 1.67D-14 4.76D-09 XBig12= 2.41D-14 5.01D-08. 2 vectors produced by pass 10 Test12= 1.67D-14 4.76D-09 XBig12= 2.72D-16 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 132 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 27.816 0.000 27.816 0.000 0.000 18.048 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06297 0.13538 0.13538 0.13538 0.13538 -0.00175 708.57535 569.58276 569.58276 569.58276 569.58276 -7.34997 252.83731 203.24129 203.24129 203.24129 203.24129 -2.62265 236.35530 189.99236 189.99236 189.99236 189.99236 -2.45169 1 2 3 4 5 6 -0.873258 -0.518078 0.690258 -0.518078 0.690258 0.008763 -0.873258 0.690258 -0.518078 0.690258 -0.518078 0.008763 1.746515 -0.172180 -0.172180 -0.172180 -0.172180 -0.017525 1 2 3 4 5 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.657216 0.000000 -0.657216 -0.000000 -0.000000 0.657216 -0.000000 -0.657216 -0.000000 -0.000000 1.0 0.0024 0.0 -0.0024 1.0 0.0 -0.0 -0.0 1.0 -0.8733 -0.8733 1.7465 -35.803 -35.803 71.606 -12.775 -12.775 25.551 -11.943 -11.943 23.885 1 S 33 0.0 -0.4751 0.8799 1.0 0.0 -0.0 0.0 0.8799 0.4751 -0.527 -0.5181 1.0451 -264.681 -260.192 524.873 -94.445 -92.843 187.288 -88.288 -86.791 175.079 2 F 19 -0.4751 -0.0 0.8799 -0.0 1.0 0.0 0.8799 -0.0 0.4751 -0.527 -0.5181 1.0451 -264.681 -260.192 524.873 -94.445 -92.843 187.288 -88.288 -86.791 175.079 3 F 19 0.0 0.4751 0.8799 1.0 -0.0 -0.0 -0.0 0.8799 -0.4751 -0.527 -0.5181 1.0451 -264.681 -260.192 524.873 -94.445 -92.843 187.288 -88.288 -86.791 175.079 4 F 19 0.4751 0.0 0.8799 -0.0 1.0 -0.0 0.8799 0.0 -0.4751 -0.527 -0.5181 1.0451 -264.681 -260.192 524.873 -94.445 -92.843 187.288 -88.288 -86.791 175.079 5 F 19 3.09127475e-13 -1.43419261e-13 -2.51964470e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 16 9 9 9 9 9 0.000000000 0.000000000 0.000302656 -0.000000000 -0.000298743 -0.000028411 -0.000298743 0.000000000 -0.000028411 -0.000000000 0.000298743 -0.000028411 0.000298743 0.000000000 -0.000028411 -0.000000000 0.000000000 -0.000189012 0.000302656 0.000164578 (Enter /home/kwy/g16/l716.exe) open 1 1 1 -896.585998836957 -896.585999260124 -0.000000423167 -896.585999286151 -0.000000026027 -896.585999302342 -0.000000016192 -896.585999304216 -0.000000001873 -896.585999304654 -0.000000000438 -896.585999304722 -0.000000000068 -896.585999304737 -0.000000000015 -896.585999304739 -0.000000000002 -896.585999305 9 0.7537 8.932162058029e+02 -2.957634701732e+03 7.554243220393e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40234617056 LenY= 40234607779 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. 0.7537 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06325 0.13562 0.13562 0.13562 0.13562 -0.00174 708.66936 570.60292 570.60295 570.60301 570.60297 -7.32159 252.87085 203.60531 203.60532 203.60534 203.60533 -2.61252 236.38665 190.33265 190.33266 190.33268 190.33266 -2.44222 1 2 3 4 5 6 -0.873808 -0.517587 0.689267 -0.517587 0.689267 0.008706 -0.873808 0.689267 -0.517587 0.689267 -0.517587 0.008706 1.747617 -0.171679 -0.171679 -0.171679 -0.171679 -0.017413 1 2 3 4 5 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.656811 0.000000 -0.656811 -0.000000 0.000000 0.656811 0.000000 -0.656811 0.000000 -0.000000 0.0183 0.9998 -0.0 0.9998 -0.0183 -0.0 0.0 0.0 1.0 -0.8738 -0.8738 1.7476 -35.825 -35.825 71.651 -12.783 -12.783 25.567 -11.95 -11.95 23.9 1 S 33 -0.0 -0.4753 0.8798 1.0 -0.0 0.0 0.0 0.8798 0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 2 F 19 -0.4753 -0.0 0.8798 -0.0 1.0 0.0 0.8798 0.0 0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 3 F 19 -0.0 0.4753 0.8798 1.0 0.0 0.0 -0.0 0.8798 -0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 4 F 19 0.4753 -0.0 0.8798 0.0 1.0 0.0 0.8798 -0.0 -0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 5 F 19 PT661.800S 2023-07-30T22:22:38.000 -24.86866 -8.39316 -6.34658 -6.34658 -6.34573 -1.45962 -1.34662 -1.34662 -1.34552 -1.30219 -0.91124 -0.74067 -0.74067 -0.73373 -0.62928 -0.62475 -0.62475 -0.60608 -0.57762 -0.55142 -0.55090 -0.55090 -0.53985 -0.53985 -0.51369 -0.39644 0.06421 0.15528 0.15528 0.40516 0.56014 0.56014 0.57716 0.66117 0.70253 0.70253 0.91735 0.96649 1.11680 1.14864 1.14864 1.19903 1.20708 1.21927 1.21927 1.22461 1.25483 1.32674 1.32674 1.36211 1.47807 1.49863 1.49863 1.64674 1.65152 2.00071 2.00071 2.21716 3.03884 3.03884 3.04413 3.06796 3.07510 3.08461 3.09737 3.09783 3.09783 3.09916 3.10994 3.10994 3.11132 3.11508 3.18403 3.18403 3.25006 3.27669 3.27669 3.29990 3.40383 3.40870 3.40870 3.65784 3.82179 -89.37952 -24.89933 -24.86397 -24.86397 -24.86391 -24.86376 -8.38822 -6.34371 -6.34371 -6.33657 -1.45287 -1.33906 -1.33387 -1.33387 -1.28906 -0.89143 -0.72723 -0.72723 -0.71211 -0.62479 -0.61300 -0.61300 -0.58268 -0.57154 -0.54331 -0.54331 -0.53743 -0.53361 -0.53361 -0.50827 -0.10739 0.07457 0.18031 0.18031 0.41192 0.58127 0.58285 0.58285 0.67243 0.70871 0.70871 0.95341 0.97231 1.12041 1.15322 1.15322 1.20107 1.21581 1.22688 1.22688 1.23906 1.26128 1.33187 1.33187 1.37164 1.48119 1.50067 1.50067 1.65409 1.65588 2.01002 2.01002 2.22017 3.04381 3.04381 3.05464 3.06790 3.08316 3.08473 3.10183 3.10221 3.10221 3.10404 3.11343 3.11343 3.11562 3.11984 3.19527 3.19527 3.26018 3.28919 3.28919 3.30965 3.41103 3.41427 3.41427 3.66590 3.83386 -2.26162896e-08 -9.34465735e-08 -2.51259387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -0.6386 0.6386 -39.3445 -39.3445 -35.3615 0.0000 0.0000 0.0000 -1.3277 -1.3277 2.6553 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2290 -0.0000 -0.0000 2.0333 0.0000 0.0000 2.0333 -0.0000 -184.6915 -184.6915 -85.8853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -58.0047 -43.4865 -43.4865 0.0000 0.0000 0.0000 0 -896.5859993 0.753745 0. 0.750011 1.773E-9 1.409E-7 -0.9870861,-0.9870861,1.9741723,0.,0.,0. C01 [X(F5S1)] 0. 0. -0.2512594 0.000000004 0.000000016 -0.000000221 -0.000000002 0.000000272 0.000000054 0.000000272 -0.000000008 0.000000054 -0.000000002 -0.000000272 0.000000054 -0.000000273 -0.000000008 0.000000054 0.000000000 -0.000000000 0.000000005 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6S5FFFFF/rB:s1;s1;s1;s1;s1;/rC:;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 32 19 19 19 19 19 31.9720718 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SF5_Radical.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6234 1.6234 1.6234 1.6234 1.5703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9661 89.9661 91.3934 89.9661 91.3934 89.9661 91.3934 91.3934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 3 2 3 1 1 1 1 4 5 4 5 3 2 3 2 -1 -1 -2 -2 179.9322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9322 182.786 177.214 D1 D2 D3 D4 D5 2 2 2 3 4 1 1 1 1 1 5 6 6 6 6 3 3 5 4 5 88.6069 -90.0 90.0 -90.0 -90.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00083 0.11582 0.11783 0.16427 0.21217 0.21332 0.21367 0.26745 0.32236 0.39218 0.39585 0.41408 Angle between quadratic step and forces= 41.09 degrees. 1 0.00000039 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 3.06773 3.06773 3.06773 3.06773 2.96745 1.57020 1.57020 1.59512 1.57021 1.59512 1.57021 1.59512 1.59512 3.14041 3.14041 3.19022 3.09297 1.54648 -1.57080 1.57080 -1.57080 -1.57080 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 -0.00000 -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 0.00000 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 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 3.06773 3.06773 3.06773 3.06773 2.96745 1.57021 1.57021 1.59512 1.57021 1.59512 1.57021 1.59512 1.59512 3.14041 3.14041 3.19022 3.09297 1.54648 -1.57080 1.57080 -1.57080 -1.57080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.268961e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6234 1.6234 1.6234 1.6234 1.5703 -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 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 5 6 4 6 5 6 6 89.9661 89.9661 91.3934 89.9661 91.3934 89.9661 91.3934 91.3934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 3 2 1 1 1 4 5 4 3 2 3 -1 -1 -2 179.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9322 182.786 D1 D2 D3 D4 2 2 2 3 1 1 1 1 5 6 6 6 3 3 5 4 88.6069 -90.0 90.0 -90.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 6 6 6 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0010052028 PCM UFF Total charges None Matrix inversion DiethylEther 4.240000 1.829527 0.000000 1.623370 0.000000 1.623370 2.295114 0.000000 1.623370 3.245781 2.295114 0.000000 1.623370 2.295114 3.245781 2.295114 0.000000 1.570306 2.285863 2.285863 2.285863 2.285863 0.000000 3.5748756 3.5748756 2.5250019 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 6 MxSgA2= 6. 1 open 1 1 1 -896.585999304735 -896.585999305 1 0.7537 8.932162057966e+02 -2.957634702013e+03 7.554243223266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40234617056 LenY= 40234607779 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. 0.7537 Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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. 1761 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=78189619. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.67D-14 4.76D-09 XBig12= 1.81D+01 1.42D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.67D-14 4.76D-09 XBig12= 2.52D+00 2.07D-01. 18 vectors produced by pass 2 Test12= 1.67D-14 4.76D-09 XBig12= 1.95D-01 1.29D-01. 18 vectors produced by pass 3 Test12= 1.67D-14 4.76D-09 XBig12= 1.04D-02 2.10D-02. 18 vectors produced by pass 4 Test12= 1.67D-14 4.76D-09 XBig12= 3.72D-04 5.13D-03. 18 vectors produced by pass 5 Test12= 1.67D-14 4.76D-09 XBig12= 2.81D-06 4.13D-04. 18 vectors produced by pass 6 Test12= 1.67D-14 4.76D-09 XBig12= 2.14D-08 4.13D-05. 18 vectors produced by pass 7 Test12= 1.67D-14 4.76D-09 XBig12= 1.58D-10 3.53D-06. 8 vectors produced by pass 8 Test12= 1.67D-14 4.76D-09 XBig12= 1.56D-12 3.95D-07. 3 vectors produced by pass 9 Test12= 1.67D-14 4.76D-09 XBig12= 1.31D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 155 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 26.845 -0.000 26.845 -0.000 -0.000 17.629 27.782 -0.000 27.782 -0.000 -0.000 18.040 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06325 0.13562 0.13562 0.13562 0.13562 -0.00174 708.66935 570.60284 570.60287 570.60293 570.60289 -7.32148 252.87085 203.60528 203.60529 203.60531 203.60530 -2.61248 236.38665 190.33262 190.33263 190.33265 190.33264 -2.44218 1 2 3 4 5 6 -0.873808 -0.517587 0.689267 -0.517587 0.689267 0.008706 -0.873808 0.689267 -0.517587 0.689267 -0.517587 0.008706 1.747617 -0.171679 -0.171679 -0.171679 -0.171679 -0.017413 1 2 3 4 5 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.656811 0.000000 -0.656811 -0.000000 0.000000 0.656811 0.000000 -0.656811 0.000000 -0.000000 0.0051 1.0 -0.0 1.0 -0.0051 -0.0 0.0 0.0 1.0 -0.8738 -0.8738 1.7476 -35.825 -35.825 71.651 -12.783 -12.783 25.567 -11.95 -11.95 23.9 1 S 33 -0.0 -0.4753 0.8798 1.0 -0.0 0.0 0.0 0.8798 0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 2 F 19 -0.4753 -0.0 0.8798 -0.0 1.0 0.0 0.8798 0.0 0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 3 F 19 -0.0 0.4753 0.8798 1.0 0.0 0.0 -0.0 0.8798 -0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 4 F 19 0.4753 -0.0 0.8798 0.0 1.0 0.0 0.8798 -0.0 -0.4753 -0.5265 -0.5176 1.0441 -264.429 -259.946 524.374 -94.355 -92.755 187.11 -88.204 -86.709 174.912 5 F 19 (Enter /home/kwy/g16/l716.exe) PT463.400S 2023-07-30T22:22:48.000 -24.86866 -8.39316 -6.34658 -6.34658 -6.34573 -1.45962 -1.34662 -1.34662 -1.34552 -1.30219 -0.91124 -0.74067 -0.74067 -0.73373 -0.62928 -0.62475 -0.62475 -0.60608 -0.57762 -0.55142 -0.55090 -0.55090 -0.53985 -0.53985 -0.51369 -0.39644 0.06421 0.15528 0.15528 0.40516 0.56014 0.56014 0.57716 0.66117 0.70253 0.70253 0.91735 0.96649 1.11680 1.14864 1.14864 1.19903 1.20708 1.21927 1.21927 1.22461 1.25483 1.32674 1.32674 1.36211 1.47807 1.49863 1.49863 1.64674 1.65152 2.00071 2.00071 2.21716 3.03884 3.03884 3.04413 3.06796 3.07510 3.08461 3.09737 3.09783 3.09783 3.09916 3.10994 3.10994 3.11132 3.11508 3.18403 3.18403 3.25006 3.27669 3.27669 3.29990 3.40383 3.40870 3.40870 3.65784 3.82179 -89.37952 -24.89933 -24.86397 -24.86397 -24.86391 -24.86376 -8.38822 -6.34371 -6.34371 -6.33657 -1.45287 -1.33906 -1.33387 -1.33387 -1.28906 -0.89143 -0.72723 -0.72723 -0.71211 -0.62479 -0.61300 -0.61300 -0.58268 -0.57154 -0.54331 -0.54331 -0.53743 -0.53361 -0.53361 -0.50827 -0.10739 0.07457 0.18031 0.18031 0.41192 0.58127 0.58285 0.58285 0.67243 0.70871 0.70871 0.95341 0.97231 1.12041 1.15322 1.15322 1.20107 1.21581 1.22688 1.22688 1.23906 1.26128 1.33187 1.33187 1.37164 1.48119 1.50067 1.50067 1.65409 1.65588 2.01002 2.01002 2.22017 3.04381 3.04381 3.05464 3.06790 3.08316 3.08473 3.10183 3.10221 3.10221 3.10404 3.11343 3.11343 3.11562 3.11984 3.19527 3.19527 3.26018 3.28919 3.28919 3.30965 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