Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105283/Gau-465171.inp" -scrdir="/scratch/webmo-1704971/105283/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465172. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 1.05 B2 1.05 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 3 1 0 0.989949 0.000000 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.121244 2 1 0 0.000000 0.857321 -0.484974 3 1 0 -0.000000 -0.857321 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 768.2279801 341.1259214 236.2298246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.3722751546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.87D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.4467031893 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14308 -0.98463 -0.51683 -0.38290 -0.31513 Alpha virt. eigenvalues -- -0.00108 0.07317 0.15137 0.15178 0.17478 Alpha virt. eigenvalues -- 0.20201 0.41245 0.42666 0.94071 0.95299 Alpha virt. eigenvalues -- 0.99028 1.11422 1.16586 1.27514 1.31617 Alpha virt. eigenvalues -- 1.54624 1.63565 1.67638 1.94408 1.99580 Alpha virt. eigenvalues -- 2.19706 2.39715 2.45780 2.76848 2.81950 Alpha virt. eigenvalues -- 4.91911 5.20330 5.54810 6.75960 6.80062 Alpha virt. eigenvalues -- 6.83103 6.92552 7.14883 49.77005 Condensed to atoms (all electrons): 1 2 3 1 O 7.996143 0.290523 0.290523 2 H 0.290523 0.439232 -0.018349 3 H 0.290523 -0.018349 0.439232 Mulliken charges: 1 1 O -0.577189 2 H 0.288594 3 H 0.288594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 21.2847 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0540 Tot= 2.0540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0492 YY= -4.0165 ZZ= -6.6779 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8013 YY= 2.2314 ZZ= -0.4301 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.2606 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3402 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.6391 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0637 YYYY= -7.0634 ZZZZ= -8.7143 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.9879 XXZZ= -2.8565 YYZZ= -2.2597 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.372275154558D+00 E-N=-1.975255912896D+02 KE= 7.595177030972D+01 Symmetry A1 KE= 6.794620504974D+01 Symmetry A2 KE= 9.992202924853D-34 Symmetry B1 KE= 4.541177878259D+00 Symmetry B2 KE= 3.464387381725D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.049911690 0.000000000 0.035292895 2 1 0.009655624 -0.000000000 -0.066594456 3 1 -0.059567314 -0.000000000 0.031301561 ------------------------------------------------------------------- Cartesian Forces: Max 0.066594456 RMS 0.037701857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066594456 RMS 0.055487846 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39877 R2 0.00000 0.39877 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.39877 0.39877 RFO step: Lambda=-2.30334846D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15398462 RMS(Int)= 0.00567400 Iteration 2 RMS(Cart)= 0.00437301 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.06659 0.00000 -0.15788 -0.15788 1.82633 R2 1.98421 -0.06659 0.00000 -0.15788 -0.15788 1.82633 A1 1.91063 -0.01916 0.00000 -0.10467 -0.10467 1.80596 Item Value Threshold Converged? Maximum Force 0.066594 0.000450 NO RMS Force 0.055488 0.000300 NO Maximum Displacement 0.154767 0.001800 NO RMS Displacement 0.152115 0.001200 NO Predicted change in Energy=-1.221707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004202 -0.000000 0.002971 2 1 0 0.054760 -0.000000 0.968101 3 1 0 0.930987 0.000000 -0.271072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966453 0.000000 3 H 0.966453 1.517670 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.119700 2 1 0 0.000000 0.758835 -0.478799 3 1 0 -0.000000 -0.758835 -0.478799 --------------------------------------------------------------------- Rotational constants (GHZ): 788.1734150 435.4188028 280.4737720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1094114442 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.00D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105283/Gau-465172.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.4594430905 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005607388 0.000000000 0.003965022 2 1 -0.002574094 -0.000000000 -0.002307215 3 1 -0.003033294 -0.000000000 -0.001657807 ------------------------------------------------------------------- Cartesian Forces: Max 0.005607388 RMS 0.002809954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004474277 RMS 0.003261585 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.22D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.3979D-01 Trust test= 1.04D+00 RLast= 2.47D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.39661 R2 -0.00216 0.39661 A1 0.01796 0.01796 0.17160 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16875 0.39731 0.39877 RFO step: Lambda=-1.58871943D-04 EMin= 1.68746420D-01 Quartic linear search produced a step of 0.01021. Iteration 1 RMS(Cart)= 0.01437655 RMS(Int)= 0.00016073 Iteration 2 RMS(Cart)= 0.00016295 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82633 -0.00244 -0.00161 -0.00539 -0.00701 1.81932 R2 1.82633 -0.00244 -0.00161 -0.00539 -0.00701 1.81932 A1 1.80596 0.00447 -0.00107 0.02928 0.02821 1.83417 Item Value Threshold Converged? Maximum Force 0.004474 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.013390 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-7.984666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011288 0.000000 0.007982 2 1 0 0.048086 -0.000000 0.970023 3 1 0 0.930575 0.000000 -0.278005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962745 0.000000 3 H 0.962745 1.528516 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117096 2 1 0 0.000000 0.764258 -0.468384 3 1 0 -0.000000 -0.764258 -0.468384 --------------------------------------------------------------------- Rotational constants (GHZ): 823.6118134 429.2616263 282.1872787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1406776712 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.04D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105283/Gau-465172.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. SCF Done: E(RB3LYP) = -76.4595261945 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000098955 0.000000000 -0.000069972 2 1 -0.000210110 -0.000000000 0.000402098 3 1 0.000309065 -0.000000000 -0.000332126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402098 RMS 0.000217651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409940 RMS 0.000399235 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-05 DEPred=-7.98D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 8.4853D-01 8.9701D-02 Trust test= 1.04D+00 RLast= 2.99D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.41889 R2 0.02012 0.41889 A1 0.00863 0.00863 0.14836 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14785 0.39877 0.43952 RFO step: Lambda=-1.52250838D-06 EMin= 1.47847896D-01 Quartic linear search produced a step of 0.03936. Iteration 1 RMS(Cart)= 0.00187615 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81932 0.00039 -0.00028 0.00112 0.00084 1.82017 R2 1.81932 0.00039 -0.00028 0.00112 0.00084 1.82017 A1 1.83417 0.00041 0.00111 0.00156 0.00267 1.83684 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000399 0.000300 NO Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-8.787668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011696 0.000000 0.008270 2 1 0 0.047226 -0.000000 0.970806 3 1 0 0.931027 0.000000 -0.279077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.116946 2 1 0 0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7262660 427.9882276 281.8832540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1360863365 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.05D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105283/Gau-465172.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. SCF Done: E(RB3LYP) = -76.4595268809 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090971 0.000000000 0.000064326 2 1 0.000027638 -0.000000000 -0.000135576 3 1 -0.000118609 -0.000000000 0.000071249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135576 RMS 0.000075058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134464 RMS 0.000115016 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.86D-07 DEPred=-8.79D-07 R= 7.81D-01 Trust test= 7.81D-01 RLast= 2.93D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.45769 R2 0.05893 0.45769 A1 0.03454 0.03454 0.15388 ITU= 0 1 1 0 Eigenvalues --- 0.14741 0.39877 0.52308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.14751271D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86578 0.13422 Iteration 1 RMS(Cart)= 0.00028308 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82017 -0.00013 -0.00011 -0.00013 -0.00024 1.81993 R2 1.82017 -0.00013 -0.00011 -0.00013 -0.00024 1.81993 A1 1.83684 -0.00006 -0.00036 0.00008 -0.00028 1.83656 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.073756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9632 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.2432 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011696 -0.000000 0.008270 2 1 0 0.047226 -0.000000 0.970806 3 1 0 0.931027 0.000000 -0.279077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 -0.000000 0.116946 2 1 0 -0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7262660 427.9882276 281.8832540 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13301 -1.02119 -0.54212 -0.39772 -0.32254 Alpha virt. eigenvalues -- 0.01993 0.09574 0.15088 0.15147 0.17418 Alpha virt. eigenvalues -- 0.20430 0.47110 0.48642 0.92221 0.93937 Alpha virt. eigenvalues -- 0.99119 1.13537 1.14062 1.27120 1.27369 Alpha virt. eigenvalues -- 1.64395 1.68584 1.70591 2.03848 2.03904 Alpha virt. eigenvalues -- 2.30756 2.39376 2.49866 2.84177 2.96391 Alpha virt. eigenvalues -- 4.92276 5.35376 5.83529 6.76517 6.78959 Alpha virt. eigenvalues -- 6.85786 6.91311 7.08932 49.83793 Condensed to atoms (all electrons): 1 2 3 1 O 7.917931 0.313568 0.313568 2 H 0.313568 0.437926 -0.024029 3 H 0.313568 -0.024029 0.437926 Mulliken charges: 1 1 O -0.545068 2 H 0.272534 3 H 0.272534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0816 Tot= 2.0816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8352 YY= -4.4166 ZZ= -6.4933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.8318 ZZ= -0.2449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4551 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4157 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3797 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7041 YYYY= -6.5443 ZZZZ= -8.0295 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6766 XXZZ= -2.6767 YYZZ= -2.1019 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.136086336458D+00 E-N=-1.991571178525D+02 KE= 7.621996878545D+01 Symmetry A1 KE= 6.801940773111D+01 Symmetry A2 KE= 7.457722566688D-35 Symmetry B1 KE= 4.531709681805D+00 Symmetry B2 KE= 3.668851372538D+00 B after Tr= -0.015472 0.000000 -0.010940 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96319147 B2=0.96319147 A1=105.24324643 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\BESSELMAN\08-Feb-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2O\\0,1\O,0 .011696243,0.,0.0082704927\H,0.0472261269,0.,0.9708064317\H,0.93102712 38,0.,-0.2790769245\\Version=ES64L-G16RevC.01\State=1-A1\HF=-76.459526 9\RMSD=4.810e-09\RMSF=7.506e-05\Dipole=0.6686975,0.,0.4728406\Quadrupo le=0.3325523,-1.179769,0.8472167,0.,-0.7278455,0.\PG=C02V [C2(O1),SGV( H2)]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:28:19 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 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=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/105283/Gau-465172.chk" --- H2O --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.011696243,0.,0.0082704927 H,0,0.0472261269,0.,0.9708064317 H,0,0.9310271238,0.,-0.2790769245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9632 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.2432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011696 -0.000000 0.008270 2 1 0 0.047226 -0.000000 0.970806 3 1 0 0.931027 0.000000 -0.279077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116946 2 1 0 -0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7262660 427.9882276 281.8832540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1360863365 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.05D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105283/Gau-465172.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. SCF Done: E(RB3LYP) = -76.4595268809 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 39 NOA= 5 NOB= 5 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1171804. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-15 1.11D-08 XBig12= 3.86D+00 1.36D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-15 1.11D-08 XBig12= 6.05D-01 3.28D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 5.82D-03 2.61D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 1.54D-05 1.51D-03. 9 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 4.87D-08 7.68D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 3.59D-11 2.58D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 1.66D-14 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 7.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13301 -1.02119 -0.54212 -0.39772 -0.32254 Alpha virt. eigenvalues -- 0.01993 0.09574 0.15088 0.15147 0.17418 Alpha virt. eigenvalues -- 0.20430 0.47110 0.48642 0.92221 0.93937 Alpha virt. eigenvalues -- 0.99119 1.13537 1.14062 1.27120 1.27369 Alpha virt. eigenvalues -- 1.64395 1.68584 1.70591 2.03848 2.03904 Alpha virt. eigenvalues -- 2.30756 2.39376 2.49866 2.84177 2.96391 Alpha virt. eigenvalues -- 4.92276 5.35376 5.83529 6.76517 6.78959 Alpha virt. eigenvalues -- 6.85786 6.91311 7.08932 49.83793 Condensed to atoms (all electrons): 1 2 3 1 O 7.917931 0.313568 0.313568 2 H 0.313568 0.437926 -0.024029 3 H 0.313568 -0.024029 0.437926 Mulliken charges: 1 1 O -0.545068 2 H 0.272534 3 H 0.272534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.546640 2 H 0.273320 3 H 0.273320 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0742 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0816 Tot= 2.0816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8352 YY= -4.4166 ZZ= -6.4933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.8318 ZZ= -0.2449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4551 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4157 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3797 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7041 YYYY= -6.5443 ZZZZ= -8.0295 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6766 XXZZ= -2.6767 YYZZ= -2.1019 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.136086336458D+00 E-N=-1.991571177503D+02 KE= 7.621996873375D+01 Symmetry A1 KE= 6.801940769387D+01 Symmetry A2 KE= 2.153018142464D-33 Symmetry B1 KE= 4.531709676451D+00 Symmetry B2 KE= 3.668851363426D+00 Exact polarizability: 7.150 0.000 8.425 -0.000 0.000 7.018 Approx polarizability: 7.573 0.000 10.490 0.000 0.000 8.393 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0018 -0.0016 -0.0016 41.1068 47.1299 49.7545 Low frequencies --- 1618.8620 3809.2438 3913.7353 Diagonal vibrational polarizability: 0.0000000 0.1024798 0.8305075 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1618.8620 3809.2438 3913.7353 Red. masses -- 1.0834 1.0445 1.0826 Frc consts -- 1.6728 8.9299 9.7701 IR Inten -- 79.4972 7.6447 58.3295 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.07 0.00 0.00 0.05 -0.00 -0.07 0.00 2 1 0.00 0.42 0.56 0.00 0.59 -0.39 0.00 0.56 -0.43 3 1 0.00 -0.42 0.56 -0.00 -0.59 -0.39 0.00 0.56 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.185641 4.216801 6.402442 X -0.000000 0.000000 1.000000 Y 1.000000 -0.000000 0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 39.62861 20.54020 13.52826 Rotational constants (GHZ): 825.72627 427.98823 281.88325 Zero-point vibrational energy 55876.6 (Joules/Mol) 13.35483 (Kcal/Mol) Vibrational temperatures: 2329.18 5480.65 5630.99 (Kelvin) Zero-point correction= 0.021282 (Hartree/Particle) Thermal correction to Energy= 0.024118 Thermal correction to Enthalpy= 0.025062 Thermal correction to Gibbs Free Energy= 0.003637 Sum of electronic and zero-point Energies= -76.438245 Sum of electronic and thermal Energies= -76.435409 Sum of electronic and thermal Enthalpies= -76.434465 Sum of electronic and thermal Free Energies= -76.455890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.134 6.011 45.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.477 Vibrational 13.357 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.212339D-01 -1.672970 -3.852157 Total V=0 0.130674D+09 8.116190 18.688218 Vib (Bot) 0.162561D-09 -9.788985 -22.539970 Vib (V=0) 0.100040D+01 0.000176 0.000405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.434780D+02 1.638269 3.772255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090973 0.000000000 0.000064327 2 1 0.000027638 0.000000000 -0.000135578 3 1 -0.000118611 -0.000000000 0.000071250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135578 RMS 0.000075059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134466 RMS 0.000115018 Search for a 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. The second derivative matrix: R1 R2 A1 R1 0.53586 R2 -0.00528 0.53586 A1 0.02979 0.02979 0.15659 ITU= 0 Eigenvalues --- 0.15191 0.53526 0.54114 Angle between quadratic step and forces= 23.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028588 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82017 -0.00013 0.00000 -0.00024 -0.00024 1.81993 R2 1.82017 -0.00013 0.00000 -0.00024 -0.00024 1.81993 A1 1.83684 -0.00006 0.00000 -0.00029 -0.00029 1.83655 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.047389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9632 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.2432 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.818984D+00 0.208165D+01 0.694363D+01 x 0.668698D+00 0.169966D+01 0.566945D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.472841D+00 0.120184D+01 0.400891D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.753118D+01 0.111601D+01 0.124172D+01 aniso 0.134607D+01 0.199468D+00 0.221938D+00 xx 0.748695D+01 0.110945D+01 0.123443D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715046D+01 0.105959D+01 0.117895D+01 zx -0.663500D+00 -0.983205D-01 -0.109396D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.795612D+01 0.117898D+01 0.131179D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 -0.00000000 0.02707016 1 -1.44638526 -0.00000000 1.13205050 1 1.44638526 0.00000000 1.13205050 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.818984D+00 0.208165D+01 0.694363D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.818984D+00 0.208165D+01 0.694363D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.753118D+01 0.111601D+01 0.124172D+01 aniso 0.134607D+01 0.199468D+00 0.221938D+00 xx 0.842528D+01 0.124850D+01 0.138914D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715046D+01 0.105959D+01 0.117895D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.701779D+01 0.103993D+01 0.115708D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2O1\BESSELMAN\08-Feb-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2O\\0,1\O,0.011696243,0.,0.0082704927\H,0.0472261269,0.,0 .9708064317\H,0.9310271238,0.,-0.2790769245\\Version=ES64L-G16RevC.01\ State=1-A1\HF=-76.4595269\RMSD=1.920e-10\RMSF=7.506e-05\ZeroPoint=0.02 12823\Thermal=0.0241178\ETot=-76.4354091\HTot=-76.4344649\GTot=-76.455 8897\Dipole=0.6686975,0.,0.4728406\DipoleDeriv=-0.4262892,0.,0.0652842 ,0.,-0.741179,0.,0.0652842,0.,-0.4724521,0.2843722,0.,-0.0672892,0.,0. 3705895,0.,-0.0483605,0.,0.1649984,0.141917,0.,0.002005,0.,0.3705895,0 .,-0.0169237,0.,0.3074537\Polar=7.4869543,0.,7.150456,-0.6634999,0.,7. 9561196\Quadrupole=0.3325523,-1.179769,0.8472167,0.,-0.7278455,0.\PG=C 02V [C2(O1),SGV(H2)]\NImag=0\\0.52609454,0.,0.00011447,-0.11126067,0., 0.60476771,-0.04491562,0.,-0.05114217,0.04680313,0.,-0.00005723,0.,0., 0.00007582,0.00816047,0.,-0.52051551,0.00170091,0.,0.53639662,-0.48117 892,0.,0.16240284,-0.00188751,0.,-0.00986138,0.48306644,0.,-0.00005723 ,0.,0.,-0.00001859,0.,0.,0.00007582,0.10310020,0.,-0.08425220,0.049441 26,0.,-0.01588112,-0.15254146,0.,0.10013332\\-0.00009097,0.,-0.0000643 3,-0.00002764,0.,0.00013558,0.00011861,0.,-0.00007125\\\@ The archive entry for this job was punched. Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:28:23 2024.