Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373241/Gau-454629.inp" -scrdir="/scratch/webmo-1704971/373241/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 454630. 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 3-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=358000/1,3; 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 water (85 °C) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96319 B2 0.96319 A1 105.24328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 estimate D2E/DX2 ! ! R2 R(1,3) 0.9632 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.2433 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 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- 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): 825.7274297 427.9883558 281.8834453 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 9.1360895029 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 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) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (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=14136986. 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) = -76.4595268810 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.0031 ********************************************************************** 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 -- 0.20429 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 2.03905 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 7.917930 0.313569 0.313569 2 H 0.313569 0.437926 -0.024029 3 H 0.313569 -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= -6.4934 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= 9.136089502885D+00 E-N=-1.991571245768D+02 KE= 7.621996988595D+01 Symmetry A1 KE= 6.801940821431D+01 Symmetry A2 KE= 5.087660845984D-34 Symmetry B1 KE= 4.531709630115D+00 Symmetry B2 KE= 3.668852041530D+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 0.000088192 0.000000000 0.000067375 2 1 0.000032646 -0.000000000 -0.000134141 3 1 -0.000120838 -0.000000000 0.000066765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134141 RMS 0.000074860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134141 RMS 0.000114773 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54793 R2 0.00000 0.54793 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.54793 0.54793 RFO step: Lambda=-8.77470034D-08 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033123 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 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 1.82017 -0.00013 0.00000 -0.00024 -0.00024 1.81992 R2 1.82017 -0.00013 0.00000 -0.00024 -0.00024 1.81992 A1 1.83684 -0.00006 0.00000 -0.00037 -0.00037 1.83647 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-4.387350D-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) 105.2433 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- 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 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- 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): 825.7274297 427.9883558 281.8834453 B after Tr= -0.000000 -0.000000 0.000000 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=0.96319113 B2=0.96319113 A1=105.2432771 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\03-Apr-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358\\H2O water (85 à ‚°C)\\0,1\O,0.,0.,0.\H,0.,0.,0.963191128\H,0.9293043115,0.,-0.2532402 924\\Version=ES64L-G16RevC.01\State=1-A1\HF=-76.4595269\RMSD=8.332e-10 \RMSF=7.486e-05\Dipole=0.6508004,0.,0.4971851\Quadrupole=0.3869123,-1. 1797686,0.7928563,0.,-0.744837,0.\PG=C02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:24:02 2026. 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=1,112=358000/1,3; 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-1704971/373241/Gau-454630.chk" -------------------- H2O water (85 °C) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0. H,0,0.,0.,0.963191128 H,0,0.9293043115,0.,-0.2532402924 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) 105.2433 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 -0.000000 0.000000 -0.000000 2 1 0 0.000000 -0.000000 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- 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): 825.7274297 427.9883558 281.8834453 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 9.1360895029 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-1704971/373241/Gau-454630.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=14136986. 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) = -76.4595268810 A.U. after 1 cycles NFock= 1 Conv=0.12D-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=14083759. 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 -- 0.20429 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 2.03905 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 7.917930 0.313569 0.313569 2 H 0.313569 0.437926 -0.024029 3 H 0.313569 -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= -6.4934 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= 9.136089502885D+00 E-N=-1.991571246529D+02 KE= 7.621996992453D+01 Symmetry A1 KE= 6.801940823889D+01 Symmetry A2 KE= 3.125909549065D-33 Symmetry B1 KE= 4.531709630779D+00 Symmetry B2 KE= 3.668852054863D+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 --- 0.0006 0.0008 0.0010 41.0362 47.0780 49.7102 Low frequencies --- 1618.8609 3809.2482 3913.7400 Diagonal vibrational polarizability: 0.0000000 0.1024798 0.8305099 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 -- 1618.8609 3809.2482 3913.7400 Red. masses -- 1.0834 1.0445 1.0826 Frc consts -- 1.6728 8.9299 9.7701 IR Inten -- 79.4974 7.6447 58.3296 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 358.000 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 -- 2.185638 4.216800 6.402438 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) 39.62867 20.54020 13.52827 Rotational constants (GHZ): 825.72743 427.98836 281.88345 Zero-point vibrational energy 55876.7 (Joules/Mol) 13.35484 (Kcal/Mol) Vibrational temperatures: 2329.18 5480.66 5631.00 (Kelvin) Zero-point correction= 0.021282 (Hartree/Particle) Thermal correction to Energy= 0.024694 Thermal correction to Enthalpy= 0.025828 Thermal correction to Gibbs Free Energy= -0.000736 Sum of electronic and zero-point Energies= -76.438245 Sum of electronic and thermal Energies= -76.434832 Sum of electronic and thermal Enthalpies= -76.433699 Sum of electronic and thermal Free Energies= -76.460263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.496 6.088 46.562 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 35.517 Rotational 1.067 2.981 11.022 Vibrational 13.362 0.126 0.022 Q Log10(Q) Ln(Q) Total Bot 0.191350D+01 0.281829 0.648934 Total V=0 0.271929D+09 8.434456 19.421053 Vib (Bot) 0.704729D-08 -8.151978 -18.770623 Vib (V=0) 0.100150D+01 0.000650 0.001496 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.474641D+07 6.676365 15.372899 Rotational 0.572060D+02 1.757441 4.046658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000088190 0.000000000 0.000067374 2 1 0.000032645 0.000000000 -0.000134138 3 1 -0.000120836 -0.000000000 0.000066764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134138 RMS 0.000074859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134138 RMS 0.000114771 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= 23.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028574 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-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 0.000290 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.033143D-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) 105.2433 -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 0.650800D+00 0.165417D+01 0.551772D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.497185D+00 0.126372D+01 0.421531D+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 0.753117D+01 0.111600D+01 0.124172D+01 aniso 0.134607D+01 0.199467D+00 0.221937D+00 xx 0.753650D+01 0.111679D+01 0.124260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715045D+01 0.105959D+01 0.117895D+01 zx -0.678988D+00 -0.100616D+00 -0.111950D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.790656D+01 0.117163D+01 0.130362D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 -0.00000000 1 -1.44638504 -0.00000000 1.10497956 1 1.44638504 0.00000000 1.10497956 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 0.753117D+01 0.111600D+01 0.124172D+01 aniso 0.134607D+01 0.199467D+00 0.221937D+00 xx 0.842528D+01 0.124850D+01 0.138914D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715045D+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 0.701778D+01 0.103993D+01 0.115708D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\03-Apr-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O water (85 °C)\\0,1\O,0.,0.,0.\H,0.,0.,0.963191128\H, 0.9293043115,0.,-0.2532402924\\Version=ES64L-G16RevC.01\State=1-A1\HF= -76.4595269\RMSD=1.164e-10\RMSF=7.486e-05\ZeroPoint=0.0212823\Thermal= 0.0246945\ETot=-76.4348324\HTot=-76.4336987\GTot=-76.4602626\Dipole=0. 6508004,0.,0.4971851\DipoleDeriv=-0.4311655,0.,0.0668082,0.,-0.7411792 ,0.,0.0668082,0.,-0.4675766,0.2884731,0.,-0.0627314,0.,0.3705896,0.,-0 .0438028,0.,0.160898,0.1426924,0.,-0.0040768,0.,0.3705896,0.,-0.023005 4,0.,0.3066786\Polar=7.5365036,0.,7.1504549,-0.6789884,0.,7.9065594\Qu adrupole=0.3869123,-1.1797686,0.7928563,0.,-0.744837,0.\PG=C02V [C2(O1 ),SGV(H2)]\NImag=0\\0.53440519,0.,0.00011408,-0.11385855,0.,0.59645929 ,-0.04397821,0.,-0.03355189,0.04734376,0.,-0.00005704,0.,0.,0.00007564 ,0.02575081,0.,-0.52145403,-0.01635138,0.,0.53585709,-0.49042698,0.,0. 14741043,-0.00336555,0.,-0.00939942,0.49379253,0.,-0.00005704,0.,0.,-0 .00001860,0.,0.,0.00007564,0.08810774,0.,-0.07500526,0.04990327,0.,-0. 01440306,-0.13801101,0.,0.08940832\\-0.00008819,0.,-0.00006737,-0.0000 3265,0.,0.00013414,0.00012084,0.,-0.00006676\\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 33.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:24:05 2026.