Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 3 3 (5D, 7F) 6-311++G(2d,2p) RB3LYP 6-311++G(2d,2p) FOpt #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=tight 15.9994 0 1 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2191,.6957,0;-.2591,.6959,0;-1.5393,1.6007,0; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-22086.inp" -scrdir="/tmp/" chk=water_gas.chk mem=24gb nprocshared=16 #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=tight 1/7=10,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-5,75=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=5/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-5,75=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=5/3(-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 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 -0.0000000 -0.0000000 -0.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 1 1 2 3 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 109.4712 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 3 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 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. NBasis= 47 RedAO= T EigKep= 2.32D-03 NBF= 47 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 47 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.14959 0.53805 0.55473 0.00000000e+00 R1 R2 A1 1.81576 1.81576 1.83495 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.81576 1.81576 1.83495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.165272e-14 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9609 0.9609 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2191,.6957,0;-.2591,.6959,0;-1.5393,1.6007,0; 0.000000 0.960000 0.000000 0.960000 1.567673 0.000000 919.0227176 408.0852063 282.5991530 -0.02155 0.02899 0.13818 0.14919 0.15159 0.15697 0.21554 0.22370 0.50199 0.52289 0.63126 0.64524 0.75142 0.87140 0.87472 0.99319 1.01826 1.24021 1.35948 1.38756 1.74348 1.79043 1.88537 2.15770 2.24833 2.47398 2.84188 3.71548 3.72318 3.77246 3.93659 4.06851 4.17118 4.98893 5.46498 6.21205 6.83470 6.87575 6.98485 7.26484 7.44513 49.87038 1.0933 1.5470 0.0000 1.8944 -7.5633 -3.3969 -7.8095 -2.0456 0.0000 -0.0000 -1.3067 2.8597 -1.5529 -2.0456 0.0000 -0.0000 23.6066 -9.1529 -0.0000 2.5119 -0.9827 -0.0000 9.2121 -5.8689 -0.0000 0.0000 -61.8714 -20.3106 -7.5691 10.3548 0.0000 7.7621 -0.0000 0.0000 -0.0000 -6.3763 -13.5403 -7.0599 -0.0000 0.0000 6.9573 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2305,.6795,0;-.2704,.7161,0;-1.5165,1.5968,0; 0.000000 0.960856 0.000000 0.960856 1.525973 0.000000 827.6951163 430.6935679 283.2852578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 49 49 49 49 49 MxSgAt= 3 MxSgA2= 3. 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. NBasis= 47 RedAO= T EigKep= 2.28D-03 NBF= 47 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 47 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 49 49 49 49 49 MxSgAt= 3 MxSgA2= 3. 1 4.30148973e-01 6.08646733e-01 1.05290814e-16 1 2 3 8 1 1 -0.005062979 -0.007163971 0.000000000 -0.001390241 0.006353609 0.000000000 0.006453221 0.000810362 -0.000000000 0.007163971 0.004236850 (Enter /home/administrator/Gaussian16/g16/l716.exe) Closed 1 1 1 -76.4620406691341 -76.4620406819009 -0.000000012767 -76.4620406836777 -0.000000001777 -76.4620406870051 -0.000000003327 -76.4620406870216 -0.000000000016 -76.4620406870 5 7.622171059864e+01 -1.992009824587e+02 3.735869009845e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220582569 LenY= 3220579727 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 /home/administrator/Gaussian16/g16/l716.exe) PT72.400S Fri Sep 12 17:18:03 2025 Mulliken charges: 1 1 2 3 O H H -0.479662 0.239831 0.239831 -0.00000 -0.02211 0.02936 0.13831 0.15132 0.15149 0.15423 0.21661 0.22606 0.49380 0.53179 0.60790 0.65328 0.73541 0.86583 0.88599 0.99248 1.01659 1.24980 1.35293 1.38963 1.76142 1.78083 1.88651 2.16191 2.24197 2.45518 2.86284 3.70985 3.72050 3.74485 3.93416 4.05182 4.18585 4.98708 5.52587 6.16400 6.84574 6.86607 6.99220 7.24062 7.45292 49.87048 Mulliken charges: 1 1 2 3 O H H -0.468412 0.234206 0.234206 -0.00000 4.44994582e-01 6.29652782e-01 9.33362171e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1311 1.6004 0.0000 1.9598 -7.7463 -3.3230 -7.8029 -1.9564 -0.0000 0.0000 -1.4556 2.9678 -1.5122 -1.9564 -0.0000 0.0000 24.2183 -8.8485 0.0000 2.7388 -1.2432 0.0000 9.2729 -5.7671 0.0000 -0.0000 -63.5396 -19.5770 -7.5416 10.9523 -0.0000 7.8832 0.0000 -0.0000 0.0000 -6.9646 -13.6816 -6.9087 0.0000 0.0000 6.8753 0 -76.4620407 7.49E-9 4.834E-8 -1.0821834,2.2064559,-1.1242725,-1.4545453,0.,0. C02V [C2(O1),SGV(H2)] 0.4449946 0.6296528 0. -0.000000055 -0.000000075 -0.000000000 0.000000077 -0.000000002 0.000000000 -0.000000022 0.000000077 0.000000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2305,.6795,0;-.2704,.7161,0;-1.5165,1.5968,0; Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 RB3LYP 6-311++G(2d,2p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(2d,2p) Freq 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2305,.6795,0;-.2704,.7161,0;-1.5165,1.5968,0; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 5.6000000 1.0000000 1.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "water_gas.chk" Berny optimization. R1 R2 1 1 2 3 0.9609 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 105.1349 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. 0.15510 0.53892 0.54379 R1 R2 A1 1.81576 1.81576 1.83495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 1.81576 1.81576 1.83495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.405877e-14 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 0.9609 0.9609 -DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(2d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 3 3 3 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 0.960856 0.000000 0.960856 1.525973 0.000000 827.6951163 430.6935679 283.2852578 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. NBasis= 47 RedAO= T EigKep= 2.28D-03 NBF= 47 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 47 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 49 49 49 49 49 MxSgAt= 3 MxSgA2= 3. 1 Closed 1 1 1 -76.4620406870217 -76.4620406870 1 7.622171100930e+01 -1.992009816123e+02 3.735868884134e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220582569 LenY= 3220579727 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= 3. Will process 4 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111 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. 1378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14562942. 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= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.75D-15 8.33D-09 XBig12= 4.03D+00 1.18D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.75D-15 8.33D-09 XBig12= 2.92D-01 1.98D-01. 9 vectors produced by pass 2 Test12= 1.75D-15 8.33D-09 XBig12= 2.82D-03 2.00D-02. 9 vectors produced by pass 3 Test12= 1.75D-15 8.33D-09 XBig12= 7.39D-06 9.32D-04. 9 vectors produced by pass 4 Test12= 1.75D-15 8.33D-09 XBig12= 1.61D-08 3.67D-05. 6 vectors produced by pass 5 Test12= 1.75D-15 8.33D-09 XBig12= 1.07D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 1.75D-15 8.33D-09 XBig12= 3.34D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 53 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 8.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 8.664 -0.442 8.351 0.000 -0.000 8.052 10.844 -0.692 10.354 0.000 -0.000 8.693 (Enter /home/administrator/Gaussian16/g16/l716.exe) PT49.400S Fri Sep 12 17:18:08 2025 -0.02211 0.02936 0.13831 0.15132 0.15149 0.15423 0.21661 0.22606 0.49380 0.53179 0.60790 0.65328 0.73541 0.86583 0.88599 0.99248 1.01659 1.24980 1.35293 1.38963 1.76142 1.78083 1.88651 2.16191 2.24197 2.45518 2.86284 3.70985 3.72050 3.74485 3.93416 4.05182 4.18585 4.98708 5.52587 6.16400 6.84574 6.86607 6.99220 7.24062 7.45292 49.87048 Mulliken charges: 1 1 2 3 O H H -0.468412 0.234206 0.234206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 0.00000 4.44994588e-01 6.29652790e-01 1.70384497e-15 8.66379282e+00 -4.41629518e-01 8.35101411e+00 1.16314313e-15 -5.84817419e-15 8.05229617e+00 -4.9837 -3.4617 -1.7021 0.0009 0.0009 0.0012 1639.4680 3821.3193 3923.0972 1 2 3 A A A 1639.4680 3821.3193 3923.0972 1.0836 1.0443 1.0825 1.7160 8.9850 9.8159 71.1047 7.4785 61.7420 -0.04 -0.06 -0.00 -0.02 0.71 -0.00 0.67 0.22 -0.00 -0.03 -0.04 0.00 0.71 -0.02 0.00 -0.25 0.66 0.00 -0.06 0.04 -0.00 0.70 0.03 -0.00 0.21 -0.67 -0.00 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.18044 4.19031 6.37076 0.81664 0.57715 0.0 -0.57715 0.81664 0.0 -0.0 0.0 1.0 asymmetric 2 39.72310 20.67003 13.59555 827.69512 430.69357 283.28526 56128.1 2358.83 5498.03 5644.46 0.021378 0.024213 0.025158 0.003739 -76.440663 -76.437827 -76.436883 -76.458301 15.194 6.007 45.078 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 10.463 13.417 0.046 0.006 0.190543e-01 -1.720006 -3.960461 0.129781e+09 8.113211 18.681358 0.146873e-09 -9.833058 -22.641453 0.100037e+01 0.000159 0.000367 0.100000e+01 0.000000 0.000000 0.300431e+07 6.477745 14.915559 0.431824e+02 1.635307 3.765433 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1311 1.6004 0.0000 1.9598 -7.7463 -3.3230 -7.8029 -1.9564 -0.0000 0.0000 -1.4556 2.9678 -1.5122 -1.9564 -0.0000 0.0000 24.2183 -8.8485 0.0000 2.7388 -1.2432 0.0000 9.2729 -5.7671 0.0000 -0.0000 -63.5396 -19.5770 -7.5416 10.9523 -0.0000 7.8832 0.0000 -0.0000 0.0000 -6.9646 -13.6816 -6.9087 0.0000 -0.0000 6.8753 0 -76.4620407 6.927E-10 5.264E-8 0.0213781 0.0242134 -76.4378273 -76.4368831 -76.4583013 -1.0821834,2.2064559,-1.1242725,-1.4545453,0.,0. C02V [C2(O1),SGV(H2)] 0.4449946 0.6296528 0. -0.4623756 0.0704651 0. 0.0704652 -0.4124696 0. 0. 0. -0.698606 0.1693051 -0.0514422 0. -0.0628506 0.2681176 0. 0. 0. 0.3493031 0.2930706 -0.0190229 0. -0.0076146 0.144352 0. 0. 0. 0.3493028 8.6637928|-0.4416295|8.3510141|0.|0.|8.0522962 -0.000000059 -0.000000080 0.000000000 0.000000085 -0.000000004 -0.000000000 -0.000000026 0.000000084 -0.000000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-1.2305,.6795,0;-.2704,.7161,0;-1.5165,1.5968,0;