Gaussian 16 GINC-AMD25 ALLEDOS opt freq ES64L-G16RevA.03 27-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 1 C*V[C*(ICs)] RM06 GenECP Freq #p FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 259.80992000000003 0 1 AuxInfo=1/1/N:2;1/rA:2nICs/rB:s1;/rC:0,0,-1.9135;0,0,1.844; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/140127/Gau-1082720.inp" -scrdir="/scratch/uabbnc/alledos/140127/" nprocshared=32 mem=96GB #p FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) 1/10=4,30=1,38=1,112=403150,158=3/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130,98=1/2,8 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=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,158=3/3 99//99 opt freq 1 2 127 133 126.9004000 132.9054290 5 0 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 202 LenC2= 56 LenP2D= 202. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 20 RedAO= T EigKep= 1.05D-01 NBF= 10 0 5 5 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 5 5 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. 0.02671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000078 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.637900e-10 Optimization completed. -- Stationary point found. 1 (5D, 7F) 2 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 1 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 1 20 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 2 2 2 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0 0 259.80992000000003 AuxInfo=1/1/N:2;1/rA:2nICs/rB:s1;/rC:0,0,-1.9135;0,0,1.844; CsI C*V 4 C2V 4 C1 1 0 0 259.80992000000003 AuxInfo=1/1/N:2;1/rA:2nICs/rB:s1;/rC:0,0,-1.9135;0,0,1.844; 0.0000000 0.5513936 0.5513936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 20 20 20 20 20 MxSgAt= 2 MxSgA2= 2. 1 = 1.13D-02 ExpMax= 1.47D+00 ExpMxC= 1.47D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|Virtual|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG) Closed 1 1 1 -31.2807096922404 -31.2883173916518 -0.007607699411 -31.3046878831293 -0.016370491478 -31.3047075912358 -0.000019708106 -31.3047077200623 -0.000000128827 -31.3047077215259 -0.000000001464 -31.3047077215422 -0.000000000016 -31.3047077215425 -0.000000000000 -31.3047077215 8 8.224257664742e+00 -7.795275363693e+01 2.954868658994e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884892146 LenY= 12884891264 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 55. 569 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=27513054. 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= 210 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.07D-15 1.11D-08 XBig12= 6.07D+01 5.77D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.07D-15 1.11D-08 XBig12= 1.09D+00 4.39D-01. 6 vectors produced by pass 2 Test12= 1.07D-15 1.11D-08 XBig12= 8.03D-02 1.39D-01. 6 vectors produced by pass 3 Test12= 1.07D-15 1.11D-08 XBig12= 9.33D-05 4.51D-03. 4 vectors produced by pass 4 Test12= 1.07D-15 1.11D-08 XBig12= 8.41D-08 1.40D-04. 3 vectors produced by pass 5 Test12= 1.07D-15 1.11D-08 XBig12= 1.88D-10 7.18D-06. 1 vectors produced by pass 6 Test12= 1.07D-15 1.11D-08 XBig12= 1.12D-13 1.29D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 32 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 25.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 18.695 -0.000 18.695 -0.000 -0.000 40.292 17.324 -0.000 17.324 -0.000 -0.000 40.903 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT54.300S 2025-03-27T15:37:53.000 -1.01275 -0.55789 -0.52714 -0.52714 -0.52230 -0.19788 -0.19369 -0.19369 -0.06171 -0.02547 -0.02547 -0.01300 0.02071 0.02071 0.03696 0.42802 0.45134 0.45134 0.63269 9.50761 1-SG. Mulliken charges: 1 1 2 I Cs -0.879397 0.879397 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 I Cs -0.879397 0.879397 -0.00000 1-SG. 0.00000000e+00 0.00000000e+00 6.71612187e+00 1.86953649e+01 -1.73570404e-09 1.86953649e+01 -1.25483104e-08 -8.26071633e-09 4.02923810e+01 -0.0000 -0.0000 -0.0000 11.1242 11.1242 73.8692 1 SG 73.8692 129.7642 0.4172 12.8998 0.00 0.00 0.72 0.00 0.00 -0.69 53 55 403.150 1.00000 1 2 53 55 126.90040 132.90543 259.80583 0.00000 3273.05443 3273.05443 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 0.02646 441.8 106.28 0.000168 0.004476 0.005753 -0.039112 -31.304539 -31.300232 -31.298955 -31.343819 2.809 6.944 69.832 0.000 0.000 0.000 1.202 2.981 44.063 0.801 1.987 21.127 0.806 1.976 4.642 1 0.806 1.976 4.642 0.201647e+14 13.304592 30.634954 0.230058e+14 13.361838 30.766768 0.378227e+01 0.577753 1.330325 1 0.378227e+01 0.577753 1.330325 0.431518e+01 0.634999 1.462138 1 0.431518e+01 0.634999 1.462138 0.100000e+01 0.000000 0.000000 0.349951e+09 8.544007 19.673303 0.152346e+05 4.182832 9.631327 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 17.0707 17.0707 -42.7575 -42.7575 -42.7788 0.0000 0.0000 0.0000 0.0071 0.0071 -0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 104.0147 0.0000 0.0000 15.3692 0.0000 0.0000 15.3692 0.0000 -79.8195 -79.8195 -980.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -26.6065 -176.4806 -176.4806 0.0000 0.0000 0.0000 (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) 0 1-SG -31.3047077 2.173E-9 1.21E-6 0.0044758 0.0052762,0.0052762,-0.0105524,0.,0.,0. C*V [C*(I1Cs1)] 0. 0. 6.7161219 -0.9452782 0. 0. 0. -0.9452782 0. 0. 0. -0.9268166 0.9452782 0. 0. 0. 0.9452782 0. 0. 0. 0.9268166 18.6953649|0.|18.6953649|0.|0.|40.292381 -0.000000000 -0.000000000 0.000002096 0.000000000 0.000000000 -0.000002096 259.80992000000003 AuxInfo=1/1/N:2;1/rA:2nICs/rB:s1;/rC:0,0,-1.9135;0,0,1.844;