Gaussian 09 GINC-MAGINET236 PUIG Lindvquist D_Zr2OH2 EM64L-G09RevA.02 18-Feb-2024 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 RB3LYP Gen Freq #p b3lypfreq Gen Pseudo=read scfcyc=300 optcyc=300 SCRF=(IEFPCM,Solvent=acetonitrile) nosymm Pop=(Regular) 15.9994 0 1 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:,0510,,0510,0;1,0105,-,0616,0;-,0616,1,0105,0; g09 /home/programes/qq/gaussian/g09.A02/g09/l1.exe /scratch/323965.1.mag22.q/Gau-41468.inp -scrdir=/scratch/323965.1.mag22.q/ nprocshared=32 mem=32GB chk=h2o_g09.chk #p b3lyp freq Gen Pseudo=read scfcyc=300 optcyc=300 SCRF=(IEFPCM,Solve 1/6=300,10=4,30=1,38=1/1,3 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=2,74=-5/1,2,3 4//1 5/5=2,7=300,38=5,53=2,98=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 6/18=1,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 Lindvquist D_Zr2OH2 1 2 3 16 1 1 15.9949146 1.0078250 1.0078250 0 1 1 0.0000000 0.0000000 0.0000000 (Enter /home/programes/qq/gaussian/g09.A02/g09/l101.exe) Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.15359 0.77895 0.96088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000107 0.000940 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.360653e-07 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 2 3 6-31g(d,p) 0.10000e-02 0.10000e-05 F 1 8 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. Raffenetti 2 off 24 42 25 5 5 9.1132348979 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 3 3 3 7.50e-01 80 F PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:,0510,,0510,0;1,0105,-,0616,0;-,0616,1,0105,0; 0.000000 0.966069 0.000000 0.966069 1.516157 0.000000 787.2788327 436.2883472 280.7206554 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 183 NPtTot= 23214 NUsed= 24547 NTot= 24579 NSgBfM= 25 25 25 25 25 NAtAll= 3 3. 1 Closed 1 1 1 -76.3519039888484 -76.3784238566298 -0.026519867781 -76.4249106507826 -0.046486794153 -76.4249492315816 -0.000038580799 -76.4249500883945 -0.000000856813 -76.4249500999288 -0.000000011534 -76.4249500999325 -0.000000000004 -76.4249500999 7 0.5435e-08 2.0063 7.594336970775e+01 -1.990156687278e+02 3.753411402229e+01 Requested convergence on RMS density matrix=1.00D-08 within 300 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 24507 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3217337. IEnd= 119960 IEndB= 119960 NGot= 4294967296 MDV= 4294885584 LenX= 4294885584 LenY= 4294884518 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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 Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 4294967168. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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= 4294967262 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=874051. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5. 9 vectors produced by pass 0 Test12= 7.92D-16 8.33D-09 XBig12= 2.69D+00 9.23D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.92D-16 8.33D-09 XBig12= 2.34D-01 2.36D-01. 9 vectors produced by pass 2 Test12= 7.92D-16 8.33D-09 XBig12= 1.44D-03 1.61D-02. 9 vectors produced by pass 3 Test12= 7.92D-16 8.33D-09 XBig12= 1.65D-06 5.36D-04. 7 vectors produced by pass 4 Test12= 7.92D-16 8.33D-09 XBig12= 1.20D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 7.92D-16 8.33D-09 XBig12= 2.06D-13 2.01D-07. Inverted reduced A of dimension 47 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 5.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 O O O O O V V V V V -19.133428 -0.995339 -0.511463 -0.374350 -0.294331 0.080284 0.165127 0.760438 0.813653 0.886164 29.118817 2.585173 1.789532 2.194804 2.283359 1.130140 1.254282 2.029642 3.004528 3.565825 7.594336970775D+01 6.846 -1.045 6.846 0.000 0.000 3.036 7.665 -1.025 7.665 0.000 0.000 3.187 (Enter /home/programes/qq/gaussian/g09.A02/g09/l716.exe) PT117S Sun Feb 18 13:25:27 2024 0.08028 0.16513 0.76044 0.81365 0.88616 0.92646 1.01433 1.33583 1.53178 1.54611 1.64083 2.25650 2.27664 2.45205 2.64135 2.67242 3.03059 3.35033 3.53462 1 2 3 4 5 6 7 8 9 10 O|O|O|O|O|V|V|V|V|V -19.13343 -0.99534 -0.51146 -0.37435 -0.29433 0.08028 0.16513 0.76044 0.81365 0.88616 0.99492 -0.21072 0.00000 0.07984 0.00000 -0.09137 0.00000 0.00000 -0.01921 0.00000 0.02785 0.46866 0.00000 -0.17520 0.00000 0.16504 0.00000 0.00000 0.19452 0.00000 0.00168 0.08214 0.36520 0.39163 0.00000 0.18795 -0.29173 0.12065 0.46169 0.00000 0.00168 0.08214 -0.36520 0.39163 0.00000 0.18795 0.29173 -0.12065 0.46169 0.00000 0.00000 0.00000 0.00000 0.00000 0.64115 0.00000 0.00000 0.00000 0.00000 -0.96150 -0.00984 0.42229 0.00000 -0.34127 0.00000 1.08927 0.00000 0.00000 -0.59250 0.00000 -0.00091 0.02581 0.18253 0.26806 0.00000 0.32426 -0.52740 0.15112 -0.41413 0.00000 -0.00091 0.02581 -0.18253 0.26806 0.00000 0.32426 0.52740 -0.15112 -0.41413 0.00000 0.00000 0.00000 0.00000 0.00000 0.49825 0.00000 0.00000 0.00000 0.00000 1.03723 -0.00070 -0.00603 0.00000 -0.01432 0.00000 -0.01218 0.00000 0.00000 0.18759 0.00000 0.00000 0.00000 0.00000 0.00000 0.01903 0.00000 0.00000 0.00000 0.00000 0.00931 0.00000 0.00000 0.00000 0.00000 0.01903 0.00000 0.00000 0.00000 0.00000 0.00931 0.00000 0.00000 0.02825 0.00000 0.00000 0.00000 -0.01309 -0.26318 0.00000 0.00000 -0.00037 0.00126 0.00000 0.02293 0.00000 0.00906 0.00000 0.00000 0.09340 0.00000 -0.00088 0.15030 0.24051 0.14501 0.00000 -0.09875 0.11081 -0.77518 -0.57437 0.00000 0.00197 0.01719 0.14710 0.09183 0.00000 -0.93832 1.27487 0.77813 0.66893 0.00000 0.00178 -0.02357 -0.01568 -0.00321 0.00000 -0.00104 0.00246 -0.09805 -0.15446 0.00000 -0.00009 0.00582 -0.00718 0.01402 0.00000 0.00117 0.00410 -0.03451 0.06757 0.00000 0.00000 0.00000 0.00000 0.00000 0.02014 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00088 0.15030 -0.24051 0.14501 0.00000 -0.09875 -0.11081 0.77518 -0.57437 0.00000 0.00197 0.01719 -0.14710 0.09183 0.00000 -0.93832 -1.27487 -0.77813 0.66893 0.00000 -0.00009 0.00582 0.00718 0.01402 0.00000 0.00117 -0.00410 0.03451 0.06757 0.00000 0.00178 -0.02357 0.01568 -0.00321 0.00000 -0.00104 -0.00246 0.09805 -0.15446 0.00000 0.00000 0.00000 0.00000 0.00000 0.02014 0.00000 0.00000 0.00000 0.00000 -0.00028 1 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 H 1S 2S 3PX 3PY 3PZ 3 H 1S 2S 3PX 3PY 3PZ 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 1 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 H 1S|2S|3PX|3PY|3PZ 1.99666 0.90119 0.88757 0.88757 1.14974 0.90777 0.54047 0.54047 0.82793 0.00310 0.00099 0.00099 0.01170 0.00029 0.48774 0.14615 0.02045 0.00727 0.01017 0.48774 0.14615 0.00727 0.02045 0.01017 Mulliken atomic charges: 1 1 2 3 O H H -0.656431 0.328216 0.328216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 0.00000 6.23865657e-01 6.23865657e-01 8.32326745e-16 6.84602128e+00 -1.04452148e+00 6.84602128e+00 -1.08949798e-12 -1.11554241e-11 3.03550289e+00 -150.3563 -42.1688 0.0020 0.0022 0.0027 29.5444 1659.2489 3798.4839 3898.4991 1 2 3 A A A 1659.2489 3798.4839 3898.4958 1.0821 1.0457 1.0807 1.7552 8.8899 9.6776 102.4681 9.2095 45.9256 0.05 0.05 0.00 -0.09 -0.70 0.00 -0.70 -0.09 0.00 -0.04 -0.04 0.00 0.69 -0.13 0.00 -0.13 0.69 0.00 -0.05 0.05 0.00 0.70 -0.08 0.00 0.08 -0.70 0.00 8 1 1 298.150 1.00000 1 2 3 8 1 1 15.99491 1.00783 1.00783 18.01056 2.29238 4.13658 6.42896 0.70711 0.70711 0.0 -0.70711 0.70711 0.0 0.0 0.0 1.0 asymmetric 2 37.78338 20.93851 13.47245 787.27883 436.28835 280.72066 55962.7 2387.29 5465.16 5609.06 0.021315 0.024150 0.025094 0.003655 -76.403635 -76.400800 -76.399856 -76.421296 15.154 6.004 45.124 0.000 0.000 0.000 0.889 2.981 34.608 0.889 2.981 10.509 13.377 0.042 0.006 0.208457e-01 -1.680983 -3.870607 0.132813e+09 8.123241 18.704455 0.157007e-09 -9.804080 -22.574729 0.100033e+01 0.000145 0.000333 0.100000e+01 0.000000 0.000000 0.300432e+07 6.477746 14.915562 0.441927e+02 1.645351 3.788560 Lindvquist D_Zr2OH2 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5857 1.5857 0.0000 2.2425 -4.6015 -4.6015 -7.1339 -0.4325 0.0000 0.0000 0.8441 0.8441 -1.6883 -0.4325 0.0000 0.0000 -0.0464 -0.0464 0.0000 -0.8172 -0.8172 0.0000 -0.7217 -0.7217 0.0000 0.0000 -4.8836 -4.8836 -5.1081 -0.1330 0.0000 -0.1330 0.0000 0.0000 0.0000 -2.3861 -2.0667 -2.0667 0.0000 0.0000 0.0112 0 -76.4249501 5.435E-9 1.074E-4 0.0213151 0.0241501 C02V [C2(O1),SGV(H2)] 0.6238657 0.6238657 0. -0.4691866 0.0418785 0. 0.0418785 -0.4691866 0. 0. 0. -0.7794945 0.1417149 -0.0075922 0. -0.0342862 0.3274717 0. 0. 0. 0.3897473 0.3274717 -0.0342862 0. -0.0075922 0.1417149 0. 0. 0. 0.3897473 6.8460213|-1.0445215|6.8460213|0.|0.|3.0355029 -0.000002853 -0.000002853 0.000000000 -0.000159608 0.000162460 0.000000000 0.000162460 -0.000159608 0.000000000 15.9994 AuxInfo=1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:,0510,,0510,0;1,0105,-,0616,0;-,0616,1,0105,0;