Gaussian 16 GINC-C10-37 INGALSC formic ES64L-G16RevC.01 1-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 5 5 (5D, 7F) def2SVP RM06 def2SVP FOpt #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 44.0095 0 1 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.207,-.0518,-.4479;1.0233,-.0518,-.4479;-.8363,1.1504,-.4479;-.9171,-.8959,-.4478;-.1895,1.8749,-.4479; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/ingalsc/formic/Gau-63106.inp" -scrdir="/cluster/work/users/ingalsc/formic/" LindaWorkers=c10-37-ib NProcShared=40 mem=25GB chk=formic.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solv 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,38=5,53=12/2 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=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=12,74=-54,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=12/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 formic 1 2 3 4 5 12 16 16 1 1 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 0 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 1 3 2 3 4 5 1.2303 1.357 1.1031 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 2 2 3 1 1 1 1 3 3 4 4 5 117.632 130.0733 112.2947 110.6079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 2 2 4 1 1 1 3 3 3 4 5 5 -179.9973 0.0023 179.9996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 5 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02131 0.06944 0.12096 0.13267 0.27099 0.35170 0.43375 0.51987 0.96286 -2.85542714e-08 R1 R2 R3 R4 A1 A2 A3 A4 D1 D2 D3 2.26066 2.51181 2.10317 1.84203 2.18588 2.18412 1.91319 1.87569 -3.14159 0.00000 -3.14159 0.00004 -0.00010 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00013 -0.00008 -0.00002 0.00000 -0.00008 -0.00000 0.00008 -0.00012 0.00000 0.00000 -0.00000 -0.00006 -0.00016 0.00001 -0.00002 0.00007 -0.00007 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00007 -0.00024 -0.00001 -0.00002 -0.00001 -0.00007 0.00008 -0.00013 -0.00000 -0.00000 -0.00000 2.26073 2.51157 2.10316 1.84201 2.18587 2.18405 1.91326 1.87555 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000034 0.000250 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 3 2 3 4 5 1.1963 1.3292 1.113 0.9748 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 2 2 3 1 1 1 1 3 3 4 4 5 125.2417 125.1408 109.6175 107.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 2 2 1 1 3 3 4 5 180.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.207,-.0518,-.4478;1.0233,-.0518,-.4478;-.8363,1.1504,-.4478;-.9171,-.8959,-.4478;-.1895,1.8749,-.4479; 0.000000 1.230269 0.000000 1.356986 2.214392 0.000000 1.103114 2.116074 2.047935 0.000000 1.926724 2.276596 0.971165 2.864712 0.000000 66.0106507 12.5491762 10.5445661 -0.67240 -0.53308 -0.49556 -0.46110 -0.41339 -0.34251 -0.30376 -0.00343 0.05766 0.09927 0.22679 0.25076 0.43435 0.46599 0.50905 0.56423 0.62072 0.62455 0.89616 0.95059 0.95670 1.00746 1.10767 1.12027 1.27170 1.32098 1.35397 1.38841 1.57542 1.62993 1.64349 1.77190 1.93382 1.96710 2.13378 2.39949 2.51909 2.64600 2.72885 2.88411 2.91416 3.00062 3.15089 3.16957 3.51467 3.54163 3.71873 Mulliken charges: 1 1 2 3 4 5 C O O H H 0.290856 -0.320878 -0.265621 0.077867 0.217775 -0.00000 -1.5058 0.5331 -0.0000 1.5973 -20.6726 -12.7264 -16.5237 2.6820 0.6743 -0.2389 -4.0317 3.9145 0.1172 2.6820 0.6743 -0.2389 0.8819 -8.3976 22.2003 1.7134 -8.7674 9.2582 0.5526 -5.9631 5.6993 -1.2011 -79.2123 -45.5216 -32.4153 18.6267 -0.3949 17.0349 3.7605 -1.0129 8.1077 -26.5704 -18.9607 -16.3776 3.9265 -0.7673 5.8301 0 0 0 0 0 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.1809,-.0071,-.4478;1.0115,-.1036,-.4479;-.8578,1.1369,-.4479;-.8929,-.8625,-.4478;-.2066,1.8622,-.4479; 0.000000 1.196290 0.000000 1.329192 2.243418 0.000000 1.112952 2.049991 1.999688 0.000000 1.869435 2.312580 0.974761 2.809802 0.000000 77.9466683 12.2233308 10.5663516 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 1 Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 1484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=35923156. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.67D-15 5.56D-09 XBig12= 1.75D-01 1.27D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.67D-15 5.56D-09 XBig12= 1.36D-01 1.95D-01. 12 vectors produced by pass 2 Test12= 2.67D-15 5.56D-09 XBig12= 1.89D-03 1.15D-02. 12 vectors produced by pass 3 Test12= 2.67D-15 5.56D-09 XBig12= 2.48D-05 1.39D-03. 12 vectors produced by pass 4 Test12= 2.67D-15 5.56D-09 XBig12= 1.19D-07 8.79D-05. 12 vectors produced by pass 5 Test12= 2.67D-15 5.56D-09 XBig12= 2.32D-10 3.50D-06. 6 vectors produced by pass 6 Test12= 2.67D-15 5.56D-09 XBig12= 3.45D-13 1.46D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 78 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 33.573 -1.960 24.150 -0.000 -0.000 11.714 -5.92417071e-01 2.09721866e-01 -1.64322172e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 8 8 1 1 0.062617311 0.059160018 0.000005317 -0.050461266 -0.023745360 -0.000002089 -0.018549954 -0.027294853 -0.000001697 0.000153416 -0.002385053 -0.000001866 0.006240494 -0.005734752 0.000000335 0.062617311 0.027925699 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -189.530603540907 -189.530604394763 -0.000000853856 -189.530604328108 0.000000066655 -189.530604495003 -0.000000166895 -189.530604497252 -0.000000002249 -189.530604497396 -0.000000000144 -189.530604497411 -0.000000000014 -189.530604497411 -0.000000000001 -189.530604497 8 1.881640735625e+02 -5.870287307071e+02 1.388007676264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354484118 LenY= 3354480652 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. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT1146.900S Thu Feb 1 17:00:01 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.368723 -0.320878 -0.047845 -0.00000 -0.67292 -0.53213 -0.50421 -0.47403 -0.41764 -0.35331 -0.30824 0.01239 0.05518 0.10657 0.23491 0.27253 0.43657 0.46264 0.51858 0.57988 0.60955 0.65382 0.88356 0.94504 0.95362 1.01885 1.08756 1.11580 1.28126 1.34904 1.36834 1.38003 1.60632 1.61934 1.62448 1.77055 1.97410 1.98198 2.12336 2.38388 2.51197 2.64393 2.73896 2.88156 2.91641 3.10936 3.18323 3.21262 3.49020 3.62375 3.73943 Mulliken charges: 1 1 2 3 4 5 C O O H H 0.259144 -0.289256 -0.234975 0.050982 0.214106 -0.00000 -5.14635861e-01 3.79358274e-01 -1.61267379e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3081 0.9642 -0.0000 1.6251 -20.6734 -12.7933 -16.4360 2.4009 0.5858 -0.4319 -4.0392 3.8409 0.1983 2.4009 0.5858 -0.4319 1.3777 -7.8191 22.0824 1.7344 -8.2336 9.2586 0.7046 -5.6539 5.7292 -1.0752 -79.0824 -45.4316 -32.1960 19.2698 -0.6169 17.5326 3.5016 -1.1815 7.7698 -26.2483 -18.9165 -16.1668 3.6875 -0.7767 6.0943 0 -189.5306045 2.397E-9 4.033E-5 -3.0030301,2.855617,0.1474131,1.7849925,0.4355382,-0.3211427 Unknown -0.5146359 0.3793583 -0.0000016 -0.000088056 0.000090511 0.000000029 0.000035790 -0.000009358 -0.000000012 0.000046053 -0.000065641 -0.000000013 -0.000004340 0.000006511 -0.000000020 0.000010554 -0.000022023 0.000000017 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.1809,-.0071,-.4478;1.0115,-.1036,-.4479;-.8578,1.1369,-.4479;-.8929,-.8625,-.4478;-.2066,1.8622,-.4479; Gaussian 16 GINC-C10-37 INGALSC formic ES64L-G16RevC.01 1-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2SVP Freq #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.1809,-.0071,-.4478;1.0115,-.1036,-.4479;-.8578,1.1369,-.4479;-.8929,-.8625,-.4478;-.2066,1.8622,-.4479; NProcShared=40 LindaWorkers=c10-37-ib mem=25GB chk=formic.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benz 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=12,74=-54,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=12,98=1/2 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=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 formic Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 16 16 1 1 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 0 0 0 1 1 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 1 3 2 3 4 5 1.1963 1.3292 1.113 0.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 2 2 3 1 1 1 1 3 3 4 4 5 125.2417 125.1408 109.6175 107.469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 2 2 4 1 1 1 3 3 3 4 5 5 -180.0 0.0 -180.0 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. 0.02259 0.06138 0.13693 0.15255 0.27512 0.33295 0.46491 0.51183 0.97573 Angle between quadratic step and forces= 25.89 degrees. 1 2 0.00012051 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 D1 D2 D3 2.26066 2.51181 2.10317 1.84203 2.18588 2.18412 1.91319 1.87569 -3.14159 0.00000 -3.14159 0.00004 -0.00010 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -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 0.00007 -0.00022 -0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00014 -0.00000 -0.00000 -0.00000 0.00007 -0.00022 -0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00014 -0.00000 -0.00000 -0.00000 2.26073 2.51159 2.10317 1.84201 2.18586 2.18406 1.91326 1.87554 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000034 0.000254 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.478375e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 3 2 3 4 5 1.1963 1.3292 1.113 0.9748 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 2 2 3 1 1 1 1 3 3 4 4 5 125.2417 125.1408 109.6175 107.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 2 2 1 1 3 3 4 5 180.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 5 5 5 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.196290 0.000000 1.329192 2.243418 0.000000 1.112952 2.049991 1.999688 0.000000 1.869435 2.312580 0.974761 2.809802 0.000000 77.9466683 12.2233308 10.5663516 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= 55 55 55 55 55 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -189.530604497411 -189.530604497 1 1.881640735367e+02 -5.870287306107e+02 1.388007675557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3354484118 LenY= 3354480652 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. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 1484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=35923156. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.67D-15 5.56D-09 XBig12= 1.59D+01 2.90D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.67D-15 5.56D-09 XBig12= 4.25D+00 6.14D-01. 15 vectors produced by pass 2 Test12= 2.67D-15 5.56D-09 XBig12= 5.03D-02 5.41D-02. 15 vectors produced by pass 3 Test12= 2.67D-15 5.56D-09 XBig12= 4.56D-04 6.03D-03. 15 vectors produced by pass 4 Test12= 2.67D-15 5.56D-09 XBig12= 1.41D-06 2.67D-04. 13 vectors produced by pass 5 Test12= 2.67D-15 5.56D-09 XBig12= 2.98D-09 1.75D-05. 5 vectors produced by pass 6 Test12= 2.67D-15 5.56D-09 XBig12= 4.24D-12 5.59D-07. 1 vectors produced by pass 7 Test12= 2.67D-15 5.56D-09 XBig12= 4.39D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 94 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 17.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 21.061 -0.369 20.414 -0.000 -0.000 9.695 32.188 -2.734 24.055 -0.000 -0.000 11.543 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT392.100S Thu Feb 1 17:00:19 2024 -0.67292 -0.53213 -0.50421 -0.47403 -0.41764 -0.35331 -0.30824 0.01239 0.05518 0.10657 0.23491 0.27253 0.43657 0.46264 0.51858 0.57988 0.60955 0.65382 0.88356 0.94504 0.95362 1.01885 1.08756 1.11580 1.28126 1.34904 1.36834 1.38003 1.60632 1.61934 1.62448 1.77055 1.97410 1.98198 2.12336 2.38388 2.51197 2.64393 2.73896 2.88156 2.91641 3.10936 3.18323 3.21262 3.49020 3.62375 3.73943 Mulliken charges: 1 1 2 3 4 5 C O O H H 0.259144 -0.289256 -0.234975 0.050982 0.214106 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.310125 -0.289256 -0.020869 0.00000 -5.14635897e-01 3.79358298e-01 -1.61269356e-06 2.10610915e+01 -3.69496919e-01 2.04137516e+01 -1.63533377e-04 -2.54867218e-04 9.69546371e+00 -0.0014 0.0001 0.0013 19.2157 20.5310 54.9868 645.9098 699.6259 1071.1322 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 645.9096 699.6255 1071.1284 1177.6002 1321.7628 1400.1741 1904.1586 3026.1649 3737.1622 3.2240 1.2505 1.6028 2.1841 2.2904 1.1818 8.9973 1.0940 1.0640 0.7925 0.3606 1.0834 1.7845 2.3576 1.3650 19.2206 5.9027 8.7553 70.4229 172.9087 0.0155 236.9715 48.6774 12.7565 411.7032 55.0409 119.6419 -0.15 -0.18 0.00 -0.12 0.23 -0.00 0.19 -0.05 -0.00 -0.07 -0.23 0.00 0.72 -0.52 0.00 0.00 0.00 0.09 0.00 -0.00 -0.04 -0.00 -0.00 -0.09 0.00 0.00 0.20 0.00 0.00 0.97 -0.00 -0.00 -0.22 0.00 0.00 0.06 0.00 -0.00 0.04 0.00 0.00 0.97 0.00 0.00 0.13 0.02 -0.11 0.00 0.09 -0.04 -0.00 -0.17 0.17 -0.00 0.32 -0.34 0.00 0.65 -0.53 -0.00 0.00 0.29 -0.00 -0.01 -0.04 0.00 -0.03 -0.15 0.00 0.07 0.25 -0.00 0.61 -0.67 0.00 -0.01 0.07 -0.00 -0.08 -0.02 0.00 0.04 -0.00 -0.00 0.79 -0.57 0.00 -0.11 0.13 -0.00 0.66 -0.12 -0.00 -0.45 0.03 0.00 -0.06 0.04 0.00 0.02 0.52 -0.00 0.20 -0.20 0.00 -0.06 -0.07 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.62 0.78 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.05 0.00 0.01 0.01 -0.00 0.65 0.76 -0.00 6 8 8 1 1 298.150 1.00000 1 2 3 4 5 6 8 8 1 1 12.00000 15.99491 15.99491 1.00783 1.00783 46.00548 23.15354 147.64725 170.80079 0.81002 0.5864 2.0E-5 -0.5864 0.81002 2.0E-5 0.0 -3.0E-5 1.0 asymmetric 1 3.74085 0.58663 0.50710 77.94667 12.22333 10.56635 89622.3 929.32 1006.61 1541.11 1694.30 1901.72 2014.54 2739.66 4353.98 5376.94 0.034135 0.037282 0.038226 0.010078 -189.496469 -189.493323 -189.492378 -189.520527 23.395 8.514 59.243 0.000 0.000 0.000 0.889 2.981 37.404 0.889 2.981 20.995 21.617 2.553 0.844 0.231499e-04 -4.635451 -10.673522 0.116334e+12 11.065705 25.479728 0.218207e-15 -15.661132 -36.061088 0.109654e+01 0.040025 0.092161 0.100000e+01 0.000000 0.000000 0.122650e+08 7.088668 16.322262 0.864992e+04 3.937012 9.065305 formic ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3081 0.9642 -0.0000 1.6251 -20.6734 -12.7933 -16.4360 2.4009 0.5858 -0.4319 -4.0392 3.8409 0.1983 2.4009 0.5858 -0.4319 1.3777 -7.8191 22.0824 1.7344 -8.2336 9.2586 0.7046 -5.6539 5.7292 -1.0752 -79.0824 -45.4316 -32.1960 19.2698 -0.6169 17.5326 3.5016 -1.1815 7.7698 -26.2483 -18.9165 -16.1668 3.6875 -0.7767 6.0943 0 -189.5306045 3.889E-10 4.034E-5 0.0341353 0.0372819 -189.4933226 -189.4923784 -189.5205267 -3.0030301,2.855617,0.1474131,1.7849925,0.4355383,-0.3211427 Unknown -0.5146359 0.3793583 -0.0000016 1.6896034 -0.4595146 -0.0000086 -0.4064242 1.5502549 -0.0000218 -0.0000103 -0.0000213 0.3851172 -1.2309537 0.2876147 0.0000053 -0.045906 -0.6678685 0.0000065 0.0000137 0.0000015 -0.4150953 -0.6538972 0.2929391 -0.0000037 0.5431472 -1.2360414 0.0000114 -0.0000101 0.0000149 -0.4201945 -0.038597 -0.0964862 0.0000042 -0.0844502 -0.0521413 0.0000046 0.0000043 0.0000053 0.0737762 0.2338446 -0.0245531 0.0000028 -0.0063668 0.4057963 -0.0000007 0.0000023 -0.0000004 0.3763964 21.0610915|-0.3694969|20.4137516|-0.0001635|-0.0002549|9.6954637 -0.000088064 0.000090516 0.000000029 0.000035793 -0.000009359 -0.000000012 0.000046059 -0.000065642 -0.000000013 -0.000004339 0.000006511 -0.000000020 0.000010550 -0.000022027 0.000000017 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.1809,-.0071,-.4478;1.0115,-.1036,-.4479;-.8578,1.1369,-.4479;-.8929,-.8625,-.4478;-.2066,1.8622,-.4479; Gaussian 16 1-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06 def2TZVP SP #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read 0 0 0 0 0 44.0095 AuxInfo=1/0/N:1,3,2/CRV:1.3,3.1/rA:5nC3O1OHH/rB:s1;s1;s1;s3;/rC:-.1809,-.0071,-.4478;1.0115,-.1036,-.4479;-.8578,1.1369,-.4479;-.8929,-.8625,-.4478;-.2066,1.8622,-.4479; NProcShared=40 LindaWorkers=c10-37-ib mem=25GB chk=formic.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=12,74=-54,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 formic Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 16 16 1 1 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 0 0 0 1 1 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 5 5 5 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.196290 0.000000 1.329192 2.243418 0.000000 1.112952 2.049991 1.999688 0.000000 1.869435 2.312580 0.974761 2.809802 0.000000 77.9466683 12.2233308 10.5663516 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= 120 120 120 120 120 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -189.654541041163 -189.678782316622 -0.024241275459 -189.752611865189 -0.073829548567 -189.752798115151 -0.000186249961 -189.752794401433 0.000003713717 -189.752814759434 -0.000020358001 -189.752814792434 -0.000000033001 -189.752814862469 -0.000000070034 -189.752814865220 -0.000000002751 -189.752814865268 -0.000000000048 -189.752814865269 -0.000000000002 -189.752814865 11 1.890688211366e+02 -5.882878285587e+02 1.389329075360e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3339921179 LenY= 3339906338 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. PT176.700S Thu Feb 1 17:00:27 2024 -0.67936 -0.53508 -0.51271 -0.47591 -0.42289 -0.35656 -0.31169 0.00173 0.03850 0.08176 0.13807 0.16617 0.20917 0.27622 0.32047 0.35192 0.39021 0.41178 0.46062 0.47487 0.51494 0.51888 0.54009 0.57459 0.66450 0.69913 0.73766 0.81839 0.82615 1.04405 1.11156 1.24547 1.33458 1.33466 1.40409 1.48479 1.52574 1.57682 1.60701 1.76790 1.78713 1.85563 1.88648 1.96096 1.96583 2.09152 2.15740 2.16969 2.21453 2.28445 2.39418 2.57153 2.65065 2.67793 2.72891 2.81543 2.89106 2.90129 2.91522 3.01850 3.04702 3.05272 3.12383 3.18635 3.33779 3.36575 3.54011 3.60271 3.72645 3.90079 3.95086 4.26853 4.34918 5.13889 5.17402 5.20143 5.32286 5.36217 5.47538 5.60211 5.72899 5.76704 5.90732 6.12548 6.19431 6.34548 6.35488 6.44495 6.46357 6.61724 6.68338 6.72677 6.81850 6.87526 7.04757 7.08662 7.18077 22.89079 43.55350 43.63512 Mulliken charges: 1 1 2 3 4 5 C O O H H 0.368467 -0.398104 -0.421694 0.101369 0.349962 -0.00000 -1.4099 0.9667 -0.0000 1.7094 -20.9118 -12.8565 -16.7932 2.4242 0.6314 -0.4330 -4.0580 3.9973 0.0606 2.4242 0.6314 -0.4330 1.0982 -7.5964 22.5624 1.4867 -8.4116 9.3654 0.6252 -5.7962 5.7575 -1.0856 -82.3130 -46.0369 -34.0508 19.7719 -0.4918 17.9806 3.4018 -1.0932 7.9614 -27.2165 -19.8007 -16.8172 3.7672 -0.6657 6.3199 GINC-C10-37 INGALSC 2024-02-01T00:00:00.000 0 formic 0 1 Version=ES64L-G16RevC.01 HF=-189.7528149 RMSD=4.263e-09 Dipole=-0.5546876,0.3803157,-0.000001 Quadrupole=-3.0169969,2.9719158,0.045081,1.8023308,0.4694319,-0.3219586 PG=Unknown 0 -0.1809114919 -0.0070843106 -0.4478365436 0 1.01147704 -0.1036220383 -0.4478524264 0 -0.8577864635 1.1368529116 -0.4478538724 0 -0.8928668849 -0.8625269074 -0.4478048439 0 -0.2065824998 1.8621746947 -0.4478818136