Gaussian 09 GINC-MAGINET231 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) 31.9988 0 1 AuxInfo=1/0/N:2,3/E:(1,2)/rA:4nHOOH/rB:s1;s2;s3;/rC:-1,0129,-1,0977,-,5467;-,2482,-1,1827,,0467;,2482,,1827,,0467;1,0129,,0977,-,5467; g09 /home/programes/qq/gaussian/g09.A02/g09/l1.exe /scratch/323966.1.mag22.q/Gau-20537.inp -scrdir=/scratch/323966.1.mag22.q/ nprocshared=32 mem=32GB chk=h2o2_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 4 1 16 16 1 1.0078250 15.9949146 15.9949146 1.0078250 1 0 0 1 0.0000000 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. 0.00849 0.11135 0.13338 0.51947 0.83489 0.90582 Angle between quadratic step and forces= 60.16 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000018 0.001230 0.000874 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.609395e-08 Optimization completed. -- Stationary point found. 1 (5D, 7F) 2 3 1 4 6-31g(d,p) 0.10000e-02 0.10000e-05 F 1 1 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 1 No pseudopotential on this center. Raffenetti 2 off 38 70 40 9 9 36.7218677258 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 4 4 4 7.50e-01 80 F PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 31.9988 AuxInfo=1/0/N:2,3/E:(1,2)/rA:4nHOOH/rB:s1;s2;s3;/rC:-1,0129,-1,0977,-,5467;-,2482,-1,1827,,0467;,2482,,1827,,0467;1,0129,,0977,-,5467; 0.000000 0.971661 0.000000 1.892652 1.452936 0.000000 2.352140 1.892652 0.971661 0.000000 299.4233449 26.1600991 25.6919058 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 248 NPtTot= 31260 NUsed= 33061 NTot= 33093 NSgBfM= 40 40 40 40 40 NAtAll= 4 4. 1 Closed 1 1 1 -151.518142187616 -151.532104091374 -0.013961903759 -151.547160309633 -0.015056218258 -151.547394330504 -0.000234020871 -151.547399793614 -0.000005463110 -151.547399812810 -0.000000019196 -151.547399813002 -0.000000000192 -151.547399813006 -0.000000000004 -151.547399813006 0.000000000000 -151.547399813 9 0.2381e-08 2.0062 1.506152757056e+02 -4.320262704719e+02 9.314172722753e+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. 33012 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3648969. IEnd= 131962 IEndB= 131962 NGot= 4294967296 MDV= 4294590937 LenX= 4294590937 LenY= 4294588896 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= 4. Will process 5 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= 4. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 4294967160. G2DrvN: will do 5 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=1111 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= 4294967252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1157998. 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 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 1.74D-15 6.67D-09 XBig12= 8.15D+00 2.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.74D-15 6.67D-09 XBig12= 2.29D+00 5.50D-01. 12 vectors produced by pass 2 Test12= 1.74D-15 6.67D-09 XBig12= 3.60D-02 6.28D-02. 12 vectors produced by pass 3 Test12= 1.74D-15 6.67D-09 XBig12= 3.31D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 1.74D-15 6.67D-09 XBig12= 1.26D-08 2.72D-05. 5 vectors produced by pass 5 Test12= 1.74D-15 6.67D-09 XBig12= 4.46D-12 7.34D-07. 1 vectors produced by pass 6 Test12= 1.74D-15 6.67D-09 XBig12= 2.13D-15 1.26D-08. Inverted reduced A of dimension 66 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 10.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 5 6 7 8 9 10 11 12 13 14 O O O O O V V V V V -0.530116 -0.479125 -0.418205 -0.304281 -0.283707 0.026593 0.084241 0.133040 0.751486 0.762515 2.048757 2.127418 2.308704 2.532063 2.584165 3.161460 1.181830 1.584440 2.800871 2.735737 1.506152757056D+02 11.622 4.010 13.460 0.000 0.000 7.396 12.944 4.734 18.196 0.000 0.000 8.566 (Enter /home/programes/qq/gaussian/g09.A02/g09/l716.exe) PT121.500S Sun Feb 18 13:25:33 2024 -0.47913 -0.41821 -0.30428 -0.28371 0.02659 0.08424 0.13304 0.75149 0.76252 0.83535 0.85399 0.93136 0.95520 1.00963 1.01259 1.29546 1.38839 1.45428 1.48450 1.55189 1.64087 1.97087 2.08821 2.14600 2.34239 2.39399 2.59456 2.68174 2.73848 2.86196 2.93653 3.40522 3.45123 5 6 7 8 9 10 11 12 13 14 O|O|O|O|O|V|V|V|V|V -0.53012 -0.47913 -0.41821 -0.30428 -0.28371 0.02659 0.08424 0.13304 0.75149 0.76252 -0.17975 -0.14856 0.04721 -0.10382 -0.08688 -0.03768 0.10374 0.12840 -0.61389 0.56977 -0.09685 -0.09569 0.01244 -0.05073 -0.06051 -0.36181 1.00876 1.04034 0.68605 -0.61087 -0.00896 -0.00382 0.00619 0.00449 -0.01056 0.00492 -0.00028 -0.00266 0.11165 -0.08995 0.00754 -0.00387 0.00745 -0.00384 0.00451 0.01560 0.00359 0.00552 0.00131 -0.01110 -0.00540 -0.00718 -0.00544 -0.01188 0.00930 -0.00117 -0.00164 -0.00332 0.08659 -0.06167 -0.00689 -0.05969 0.04358 -0.02643 -0.02179 -0.07224 0.05405 0.01606 -0.00035 0.00120 0.01469 0.13748 -0.09813 0.05701 0.05137 0.17832 -0.11240 -0.00592 0.03255 -0.14783 0.25047 0.33211 0.07808 0.35211 -0.15639 0.11496 0.17980 0.26632 -0.34147 0.02860 0.23185 -0.15934 0.30661 -0.25271 0.04215 0.46510 0.00450 0.16398 0.20410 -0.34884 0.23393 0.09991 -0.29946 -0.18404 0.45193 -0.04608 0.13852 0.14867 -0.15130 0.27592 0.03494 0.22005 -0.17818 0.12935 0.09461 0.55788 -0.61552 -0.35630 -0.23508 0.70008 0.12417 0.18989 0.05184 0.24909 -0.13254 0.08412 0.30765 0.39679 0.23747 0.17539 0.12173 -0.11218 0.18866 -0.17343 0.02899 0.52691 -0.02258 0.20290 -0.23055 0.72034 0.12505 0.04506 -0.20458 -0.14412 0.32371 -0.07745 0.23415 0.24345 0.10393 -0.19804 -0.01302 0.00330 0.00053 0.01257 -0.01291 0.00822 0.00200 0.00277 -0.00938 -0.03172 -0.00981 -0.01157 -0.00048 -0.00780 -0.01025 0.00084 -0.00960 -0.00172 -0.14556 0.12806 0.00629 0.00366 -0.02153 -0.00444 -0.00137 -0.01104 0.00645 -0.00350 -0.00710 -0.03172 -0.02165 0.00570 -0.01330 -0.00758 -0.00236 0.00459 0.00013 0.00431 -0.08107 0.04000 0.00673 0.01823 0.00188 0.00367 -0.00869 -0.02039 -0.00174 0.00070 0.03964 0.04757 -0.00689 0.05969 0.04358 -0.02643 0.02179 0.07224 0.05405 -0.01606 -0.00035 -0.00120 0.01469 -0.13748 -0.09813 0.05701 -0.05137 -0.17832 -0.11240 0.00592 0.03255 0.14783 -0.25047 0.33211 -0.07808 -0.35211 -0.15639 0.11496 -0.17980 0.26632 0.34147 0.02860 -0.23185 -0.15934 -0.30661 0.25271 0.04215 0.46510 -0.00450 0.16398 -0.20410 -0.34884 0.23393 -0.09991 -0.29946 -0.18404 -0.45193 0.04608 0.13852 -0.14867 -0.15130 -0.27592 0.03494 -0.22005 -0.17818 0.12935 -0.09461 -0.55788 -0.61552 0.35630 -0.23508 -0.70008 -0.12417 0.18989 -0.05184 -0.24909 -0.13254 0.08412 -0.30765 0.39679 -0.23747 0.17539 -0.12173 -0.11218 -0.18866 0.17343 0.02899 0.52691 0.02258 0.20290 0.23055 0.72034 0.12505 -0.04506 -0.20458 -0.14412 -0.32371 0.07745 0.23415 -0.24345 0.10393 0.19804 -0.01302 -0.00330 0.00053 0.01257 0.01291 -0.00822 0.00200 -0.00277 -0.00938 0.03172 0.00981 -0.01157 0.00048 0.00780 -0.01025 0.00084 0.00960 -0.00172 0.14556 0.12806 -0.00629 0.00366 0.02153 0.00444 -0.00137 -0.01104 -0.00645 -0.00350 0.00710 -0.03172 -0.02165 -0.00570 -0.01330 -0.00758 0.00236 -0.00459 0.00013 -0.00431 -0.08107 -0.04000 0.00673 -0.01823 0.00188 0.00367 0.00869 0.02039 -0.00174 -0.00070 0.03964 -0.04757 -0.17975 0.14856 0.04721 -0.10382 0.08688 0.03768 0.10374 -0.12840 -0.61389 -0.56977 -0.09685 0.09569 0.01244 -0.05073 0.06051 0.36181 1.00876 -1.04034 0.68605 0.61087 0.00896 -0.00382 -0.00619 -0.00449 -0.01056 0.00492 0.00028 -0.00266 -0.11165 -0.08995 -0.00754 -0.00387 -0.00745 0.00384 0.00451 0.01560 -0.00359 0.00552 -0.00131 -0.01110 -0.00540 0.00718 -0.00544 -0.01188 -0.00930 0.00117 -0.00164 0.00332 0.08659 0.06167 1 H 1S 2S 3PX 3PY 3PZ 2 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 H 1S|2S|3PX|3PY|3PZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 H 1S|2S|3PX|3PY|3PZ 0.48774 0.11410 0.01677 0.00499 0.01450 1.99710 0.93868 0.97278 0.73661 1.10889 0.92228 0.55724 0.42147 0.67399 0.00412 0.00630 0.00514 0.01169 0.00561 1.99710 0.93868 0.97278 0.73661 1.10889 0.92228 0.55724 0.42147 0.67399 0.00412 0.00630 0.00514 0.01169 0.00561 0.48774 0.11410 0.01677 0.00499 0.01450 Mulliken atomic charges: 1 1 2 3 4 H O O H 0.361896 -0.361896 -0.361896 0.361896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 O O 0.000000 0.000000 0.00000 3.14774248e-14 1.03028697e-13 -9.20677057e-01 1.16222804e+01 4.00989332e+00 1.34598927e+01 3.78978975e-10 1.24122889e-09 7.39626624e+00 -60.6787 -26.2241 -23.4477 -0.0010 0.0008 0.0017 375.8732 952.5625 1346.8313 1 2 3 4 5 6 A|A|A|A|A|A 375.8664 952.5625 1346.8312 1408.9025 3750.5474 3753.9740 1.0847 14.7919 1.1163 1.0774 1.0679 1.0698 0.0903 7.9079 1.1931 1.2601 8.8509 8.8827 201.8949 1.3429 137.3134 0.7121 58.8037 20.9314 -0.40 0.17 0.55 0.03 -0.02 -0.03 -0.03 0.02 -0.03 0.40 -0.17 0.55 0.01 -0.05 0.19 0.23 0.64 -0.01 -0.23 -0.64 -0.01 -0.01 0.05 0.19 0.16 0.68 -0.06 -0.01 -0.04 0.04 -0.01 -0.04 -0.04 0.16 0.68 0.06 0.21 0.67 -0.09 0.05 -0.01 0.01 -0.05 0.01 0.01 -0.21 -0.67 -0.09 -0.55 0.07 -0.43 0.03 0.00 0.03 0.03 0.00 -0.03 -0.55 0.07 0.43 0.55 -0.08 0.43 -0.04 0.00 -0.03 0.04 0.00 -0.03 -0.55 0.08 0.43 1 8 8 1 298.150 1.00000 1 2 3 4 1 8 8 1 1.00783 15.99491 15.99491 1.00783 34.00548 6.02739 68.98832 70.24552 0.4138 0.91037 0.0 0.91037 -0.4138 0.0 0.0 0.0 1.0 asymmetric 2 14.37004 1.25549 1.23302 299.42334 26.16010 25.69191 69315.7 540.79 1370.52 1937.79 2027.09 5396.19 5401.12 0.026401 0.029628 0.030572 0.004747 -151.520999 -151.517772 -151.516828 -151.542653 18.592 8.145 54.353 0.000 0.000 0.000 0.889 2.981 36.503 0.889 2.981 16.642 16.814 2.183 1.209 1 0.747 1.522 1.056 0.655561e-02 -2.183387 -5.027434 0.912406e+10 9.960188 22.934180 0.869474e-12 -12.060743 -27.770888 1 0.482422e+00 -0.316573 -0.728935 0.121013e+01 0.082831 0.190726 1 0.119479e+01 0.077291 0.177969 0.100000e+01 0.000000 0.000000 0.779433e+07 6.891779 15.868907 0.967338e+03 2.985578 6.874548 Lindvquist D_Zr2OH2 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.3401 2.3401 -7.8856 -12.5807 -10.8961 1.8320 0.0000 1.1701 2.5685 -2.1266 -0.4419 1.8320 0.0000 1.1701 0.0000 18.8711 -0.9958 -1.8320 3.9428 -2.6761 0.0000 5.4480 -1.5082 -1.6884 -12.4216 -58.4178 -9.5038 -4.4158 0.0000 -3.8908 1.6772 0.0000 0.4979 -9.8419 -3.1237 -11.0573 1.3380 1.6884 -1.7345 0 -151.5473998 2.381E-9 1.774E-5 0.026401 0.0296277 C02 [X(H2O2)] 0. 0. -0.9206771 0.2855129 0.0236341 -0.1036262 0.00152 0.2692364 0.044597 -0.0939158 0.0560492 0.309954 -0.2855129 -0.0236341 0.1444672 -0.00152 -0.2692364 -0.0340878 0.0839343 -0.1718912 -0.309954 -0.2855129 -0.0236341 -0.1444672 -0.00152 -0.2692364 0.0340878 -0.0839343 0.1718912 -0.309954 0.2855129 0.0236341 0.1036262 0.00152 0.2692364 -0.044597 0.0939158 -0.0560492 0.309954 11.6222804|4.0098933|13.4598927|0.|0.|7.3962662 0.000013301 0.000025913 -0.000010696 -0.000022570 -0.000017375 0.000010696 0.000022570 0.000017375 0.000010696 -0.000013301 -0.000025913 -0.000010696 31.9988 AuxInfo=1/0/N:2,3/E:(1,2)/rA:4nHOOH/rB:s1;s2;s3;/rC:-1,0129,-1,0977,-,5467;-,2482,-1,1827,,0467;,2482,,1827,,0467;1,0129,,0977,-,5467;