Running Job 1 of 2 qchem_scratch.inp qchem qchem_scratch.inp_371442.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s qchem_scratch.inp_371442.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao Please cite Q-Chem as follows: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 (open access) Q-Chem 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Wed Feb 8 18:03:35 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment H2O $end $molecule 0 1 O 0.0000000 0.0184041 -0.0000000 H 0.0000000 -0.5383518 -0.7830364 H -0.0000000 -0.5383518 0.7830364 $end $rem BASIS = 6-31G GUI = 2 JOB_TYPE = Optimization METHOD = B3LYP SCF_CONVERGENCE = 8 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1113511800 2 H -0.7830364000 0.0000000000 -0.4454047200 3 H 0.7830364000 0.0000000000 -0.4454047200 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.15024185 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-31G There are 7 shells and 13 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB ----------------------------------------------------------------------- STARTING GEOMETRY OPTIMIZER USING LIBOPT3 by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky ----------------------------------------------------------------------- Initial Energy and Gradient Calculation -- Checking Topology for Ill-Behaving Coordinates -- ------------------------------------------- Coordinate | Removed | Additions ------------------------------------------- Bonds 0 0 Angles 0 0 Torsions 0 0 Co-Linear Type5s 0 0 Co-Linear Type6s 0 0 ------------------------------------------- Done Checking Topology ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1113511800 2 H -0.7830364000 -0.0000000000 -0.4454047200 3 H 0.7830364000 0.0000000000 -0.4454047200 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.15024185 hartrees There are 5 alpha and 5 beta electrons Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.960793 H ( 3) 0.960793 1.566073 Requested basis set is 6-31G There are 7 shells and 13 basis functions A cutoff of 1.0D-12 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 6.95E-02 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -76.3951353332 2.38e-01 2 -76.3148995052 6.59e-02 3 -76.2814957419 8.20e-02 4 -76.3857251221 4.84e-04 5 -76.3857304984 8.26e-05 6 -76.3857306116 5.41e-06 7 -76.3857306122 6.13e-07 8 -76.3857306122 5.90e-08 9 -76.3857306122 1.51e-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.11s wall 0.00s SCF energy in the final basis set = -76.3857306122 Total energy in the final basis set = -76.3857306122 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.130 -1.012 -0.537 -0.347 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.057 0.148 0.834 0.865 0.891 0.942 1.074 1.408 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.130 -1.012 -0.537 -0.347 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.057 0.148 0.834 0.865 0.891 0.942 1.074 1.408 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.719425 2 H 0.359712 3 H 0.359712 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3901 Tot 2.3901 Quadrupole Moments (Debye-Ang) XX -4.0983 XY 0.0000 YY -7.1701 XZ 0.0000 YZ 0.0000 ZZ -6.2562 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY -0.0000 XYY -0.0000 YYY -0.0000 XXZ -1.1520 XYZ -0.0000 YYZ -0.3772 XZZ 0.0000 YZZ 0.0000 ZZZ -1.2947 Hexadecapole Moments (Debye-Ang^3) XXXX -5.9245 XXXY 0.0000 XXYY -2.0955 XYYY 0.0000 YYYY -5.1608 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.7888 XYZZ 0.0000 YYZZ -1.9329 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -6.2130 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 1 0.0000000 0.0111546 -0.0111546 2 0.0000000 0.0000000 -0.0000000 3 -0.0157762 0.0078881 0.0078881 Max gradient component = 1.578E-02 RMS gradient = 8.315E-03 Gradient time: CPU 0.06 s wall 0.07 s ***************************************************** Starting BFGS Algorithm ***************************************************** LIBOPT3 RUN PARAMETERS Geometry Optimization Coordinates : Delocalized Natural Internal Coordinates Step Length Selection Method : Eigenvector Following Algorithm Convergence Criteria : Max Gradient Component 3.00000000e-04 Max Displacement Component 1.20000000e-03 Absolute Energy Difference 1.00000000e-06 Initial Hessian : Approximate Hessian - Simple Internal Coordinate Scaled Type of Verification : Verify with final updated Hessian ***************************************************** OPTIMIZATION CYCLE: 1 Scaling Magnitude of Eigenvalues Minimum: -25.00000000 Maximum: 25.00000000 3 Hessian Eigenvalues to form next step 0.20000000 0.50000000 0.50000000 Minimum Search taking a RFO step Searching for Lambda that minimizes along all modes Value of Lambda -0.00074549 Norm of Stepsize 0.03858536 RMS of Stepsize 0.02227727 Performing Iterative Coordinate Back-Transformation Starting from Previous Position iter: 0 rms: 1.1379613957e-02 maxdev: 2.2402491759e-02 iter: 1 rms: 1.5201043274e-06 maxdev: 2.4919225440e-06 iter: 2 rms: 2.1245524769e-12 maxdev: 4.1825605970e-12 Success! Finished Iterative Coordinate Back-Transformation ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1168444990 2 H -0.7948926068 0.0000000000 -0.4481513795 3 H 0.7948926068 0.0000000000 -0.4481513795 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.01474173 hartrees There are 5 alpha and 5 beta electrons Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.975231 H ( 3) 0.975231 1.589785 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Requested basis set is 6-31G There are 7 shells and 13 basis functions A cutoff of 1.0D-12 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 7.16E-02 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -76.3859582758 2.27e-03 2 -76.3860381545 1.90e-03 3 -76.3860850142 6.80e-04 4 -76.3860923277 1.79e-05 5 -76.3860923342 6.73e-07 6 -76.3860923343 1.16e-07 7 -76.3860923343 3.71e-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.09s wall 0.00s SCF energy in the final basis set = -76.3860923343 Total energy in the final basis set = -76.3860923343 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.133 -1.006 -0.531 -0.347 -0.289 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.143 0.827 0.849 0.891 0.942 1.073 1.406 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.133 -1.006 -0.531 -0.347 -0.289 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.143 0.827 0.849 0.891 0.942 1.073 1.406 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.720121 2 H 0.360060 3 H 0.360060 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z -2.3853 Tot 2.3853 Quadrupole Moments (Debye-Ang) XX -4.0750 XY 0.0000 YY -7.2007 XZ -0.0000 YZ 0.0000 ZZ -6.2824 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0000 XXZ -1.2001 XYZ -0.0000 YYZ -0.3924 XZZ 0.0000 YZZ -0.0000 ZZZ -1.3402 Hexadecapole Moments (Debye-Ang^3) XXXX -6.0544 XXXY 0.0000 XXYY -2.1387 XYYY 0.0000 YYYY -5.1955 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.8212 XYZZ 0.0000 YYZZ -1.9586 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -6.3233 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 1 -0.0000000 -0.0008644 0.0008644 2 0.0000000 -0.0000000 0.0000000 3 -0.0019288 0.0009644 0.0009644 Max gradient component = 1.929E-03 RMS gradient = 8.866E-04 Gradient time: CPU 0.07 s wall 0.07 s Step 1 : Energy is -76.3860923343 Maximum Tolerance Converged? Gradient 1.94900990e-03 3.00000000e-04 false Displacement 2.93487028e-02 1.20000000e-03 false Energy change 3.61722007e-04 1.00000000e-06 false OPTIMIZATION CYCLE: 2 Scaling Magnitude of Eigenvalues Minimum: -25.00000000 Maximum: 25.00000000 3 Hessian Eigenvalues to form next step 0.19569054 0.50000000 0.51775166 Minimum Search taking a RFO step Searching for Lambda that minimizes along all modes Value of Lambda -0.00002756 Norm of Stepsize 0.01175122 RMS of Stepsize 0.00678457 Performing Iterative Coordinate Back-Transformation Starting from Previous Position iter: 0 rms: 3.6625016421e-03 maxdev: 6.1389355090e-03 iter: 1 rms: 1.3874373755e-05 maxdev: 2.8141664283e-05 iter: 2 rms: 2.5169314652e-11 maxdev: 4.1992694475e-11 Success! Finished Iterative Coordinate Back-Transformation ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1200878172 2 H -0.7918796686 0.0000000000 -0.4497730386 3 H 0.7918796686 0.0000000000 -0.4497730386 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.01263168 hartrees There are 5 alpha and 5 beta electrons Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.975610 H ( 3) 0.975610 1.583759 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy =-1.0917956131e-10 hartrees Requested basis set is 6-31G There are 7 shells and 13 basis functions A cutoff of 1.0D-12 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 7.14E-02 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -76.3861037688 3.71e-04 2 -76.3861089040 1.39e-04 3 -76.3861088387 1.54e-04 4 -76.3861092030 1.60e-06 5 -76.3861092030 2.63e-07 6 -76.3861092031 5.80e-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.07s wall 0.00s SCF energy in the final basis set = -76.3861092031 Total energy in the final basis set = -76.3861092031 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.133 -1.006 -0.530 -0.348 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.143 0.823 0.851 0.891 0.944 1.072 1.408 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.133 -1.006 -0.530 -0.348 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.143 0.823 0.851 0.891 0.944 1.072 1.408 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.718288 2 H 0.359144 3 H 0.359144 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3954 Tot 2.3954 Quadrupole Moments (Debye-Ang) XX -4.1056 XY -0.0000 YY -7.2012 XZ -0.0000 YZ -0.0000 ZZ -6.2786 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.2066 XYZ -0.0000 YYZ -0.4100 XZZ 0.0000 YZZ 0.0000 ZZZ -1.3914 Hexadecapole Moments (Debye-Ang^3) XXXX -6.0813 XXXY -0.0000 XXYY -2.1379 XYYY -0.0000 YYYY -5.1959 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -1.8263 XYZZ -0.0000 YYZZ -1.9647 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -6.3534 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 1 0.0000000 -0.0001536 0.0001536 2 -0.0000000 0.0000000 -0.0000000 3 -0.0004768 0.0002384 0.0002384 Max gradient component = 4.768E-04 RMS gradient = 2.077E-04 Gradient time: CPU 0.07 s wall 0.07 s Step 2 : Energy is -76.3861092031 Maximum Tolerance Converged? Gradient 3.86610480e-04 3.00000000e-04 false Displacement 8.31518066e-03 1.20000000e-03 false Energy change 1.68687944e-05 1.00000000e-06 false OPTIMIZATION CYCLE: 3 Scaling Magnitude of Eigenvalues Minimum: -25.00000000 Maximum: 25.00000000 3 Hessian Eigenvalues to form next step 0.15215944 0.50000000 0.51773242 Minimum Search taking a RFO step Searching for Lambda that minimizes along all modes Value of Lambda -0.00000177 Norm of Stepsize 0.00340451 RMS of Stepsize 0.00196559 Performing Iterative Coordinate Back-Transformation Starting from Previous Position iter: 0 rms: 1.0394327137e-03 maxdev: 1.8097134377e-03 iter: 1 rms: 1.1919156579e-06 maxdev: 2.4494967908e-06 iter: 2 rms: 2.6345661667e-13 maxdev: 4.5804620297e-13 Success! Finished Iterative Coordinate Back-Transformation ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1210450932 2 H -0.7910576196 0.0000000000 -0.4502516766 3 H 0.7910576196 0.0000000000 -0.4502516766 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.01144135 hartrees There are 5 alpha and 5 beta electrons Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.975783 H ( 3) 0.975783 1.582115 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy =-1.1301029923e-10 hartrees Requested basis set is 6-31G There are 7 shells and 13 basis functions A cutoff of 1.0D-12 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 7.14E-02 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -76.3861095958 1.11e-04 2 -76.3861100456 4.84e-05 3 -76.3861100460 4.80e-05 4 -76.3861100816 4.45e-07 5 -76.3861100816 7.43e-08 6 -76.3861100816 1.60e-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.08s wall 0.00s SCF energy in the final basis set = -76.3861100816 Total energy in the final basis set = -76.3861100816 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.134 -1.006 -0.530 -0.349 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.134 -1.006 -0.530 -0.349 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.717761 2 H 0.358880 3 H 0.358880 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3983 Tot 2.3983 Quadrupole Moments (Debye-Ang) XX -4.1143 XY -0.0000 YY -7.2015 XZ -0.0000 YZ -0.0000 ZZ -6.2775 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.2087 XYZ -0.0000 YYZ -0.4151 XZZ 0.0000 YZZ 0.0000 ZZZ -1.4064 Hexadecapole Moments (Debye-Ang^3) XXXX -6.0896 XXXY -0.0000 XXYY -2.1379 XYYY -0.0000 YYYY -5.1962 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -1.8280 XYZZ -0.0000 YYZZ -1.9666 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -6.3627 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 1 -0.0000000 0.0000047 -0.0000047 2 0.0000000 -0.0000000 0.0000000 3 -0.0000000 0.0000000 0.0000000 Max gradient component = 4.680E-06 RMS gradient = 2.206E-06 Gradient time: CPU 0.06 s wall 0.06 s Step 3 : Energy is -76.3861100816 Maximum Tolerance Converged? Gradient 7.31690439e-06 3.00000000e-04 true Displacement 2.52243678e-03 1.20000000e-03 false Energy change 8.78596623e-07 1.00000000e-06 true Optimization Converged in 3 cycles ***************************************************** End of BFGS Algorithm ***************************************************** ---------------------------------- Verification of Optimization ---------------------------------- Eigenvalues of Hessian in Optimization Verification 0.15326218 0.50000000 0.51823301 Found a minimum --------------------------------- End of Verification --------------------------------- Final energy is -76.386110081647 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1210450932 2 H -0.7910576196 0.0000000000 -0.4502516766 3 H 0.7910576196 0.0000000000 -0.4502516766 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.01144135 hartrees There are 5 alpha and 5 beta electrons Z-matrix Print: $molecule 0 1 O H 1 0.975783 H 1 0.975783 2 108.326848 $end ----------------------------------------------------------------------- END OF GEOMETRY OPTIMIZER USING LIBOPT3 ----------------------------------------------------------------------- Total job time: 0.74s(wall), 0.70s(cpu) Wed Feb 8 18:03:36 2023 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* Running Job 2 of 2 qchem_scratch.inp qchem qchem_scratch.inp_371442.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s qchem_scratch.inp_371442.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao Please cite Q-Chem as follows: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 (open access) Q-Chem 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Wed Feb 8 18:03:36 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem371442// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment H2O_frequencies $end $molecule read $end $rem BASIS = 6-31G GUI = 2 JOB_TYPE = Frequency METHOD = B3LYP SCF_CONVERGENCE = 8 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 O -0.0000000000 -0.0000000000 0.1142593540 2 H -0.7910576196 0.0000000000 -0.4570374159 3 H 0.7910576196 0.0000000000 -0.4570374159 ---------------------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.01144135 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 6-31G There are 7 shells and 13 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.975783 H ( 3) 0.975783 1.582115 A cutoff of 1.0D-12 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 7.14E-02 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -76.3788440235 2.31e-01 2 -76.3158026738 6.52e-02 3 -76.2793315492 8.27e-02 4 -76.3861039425 5.21e-04 5 -76.3861099582 8.57e-05 6 -76.3861100808 6.05e-06 7 -76.3861100817 6.94e-07 8 -76.3861100817 6.59e-08 9 -76.3861100817 1.71e-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.11s wall 0.00s SCF energy in the final basis set = -76.3861100817 Total energy in the final basis set = -76.3861100817 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -19.134 -1.006 -0.530 -0.349 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -19.134 -1.006 -0.530 -0.349 -0.290 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.053 0.142 0.822 0.851 0.891 0.945 1.071 1.409 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.717761 2 H 0.358880 3 H 0.358880 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3983 Tot 2.3983 Quadrupole Moments (Debye-Ang) XX -4.1143 XY -0.0000 YY -7.2015 XZ -0.0000 YZ 0.0000 ZZ -6.2450 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.1807 XYZ -0.0000 YYZ -0.3663 XZZ 0.0000 YZZ 0.0000 ZZZ -1.2789 Hexadecapole Moments (Debye-Ang^3) XXXX -6.0896 XXXY -0.0000 XXYY -2.1379 XYYY -0.0000 YYYY -5.1962 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -1.8118 XYZZ -0.0000 YYZZ -1.9613 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -6.3262 ----------------------------------------------------------------- Calculating MO derivatives via CPSCF 1 0 12 0.0920718 2 0 12 0.0032591 3 0 12 0.0001516 4 6 6 0.0000065 5 12 0 0.0000000 Converged Polarizability Matrix (a.u.) 1 2 3 1 -7.4957072 -0.0000000 -0.0000000 2 -0.0000000 -1.4505102 0.0000000 3 -0.0000000 0.0000000 -4.7034843 Calculating analytic Hessian of the SCF energy Direct stationary perturbation theory relativistic correction: rels = 0.029940146664 relv = -0.111187088841 rel2e = 0.030837269094 E_rel = -0.050409673084 ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 2 3 Frequency: 1618.10 3614.36 3779.40 Force Cnst: 1.6841 7.9807 9.1365 Red. Mass: 1.0917 1.0369 1.0856 IR Active: YES YES YES IR Intens: 68.501 4.379 8.871 Raman Active: YES YES YES X Y Z X Y Z X Y Z O -0.000 0.000 -0.075 -0.000 -0.000 0.044 -0.072 -0.000 -0.000 H -0.380 -0.000 0.594 -0.614 0.000 -0.349 0.572 -0.000 0.413 H 0.380 -0.000 0.594 0.614 0.000 -0.349 0.572 0.000 -0.413 TransDip 0.000 -0.000 0.265 0.000 -0.000 0.067 0.095 0.000 -0.000 STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 12.883 kcal/mol Atom 1 Element O Has Mass 15.99491 Atom 2 Element H Has Mass 1.00783 Atom 3 Element H Has Mass 1.00783 Molecular Mass: 18.010570 amu Principal axes and moments of inertia in amu*Bohr^2: 1 2 3 Eigenvalues -- 2.08638 4.50434 6.59072 X 1.00000 0.00000 -0.00000 Y 0.00000 -0.00000 1.00000 Z -0.00000 1.00000 0.00000 Rotational Symmetry Number is 2 The Molecule is an Asymmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 12.885 kcal/mol gas constant (RT): 0.592 kcal/mol Translational Entropy: 34.608 cal/mol.K Rotational Entropy: 10.525 cal/mol.K Vibrational Entropy: 0.007 cal/mol.K Total Enthalpy: 15.255 kcal/mol Total Entropy: 45.140 cal/mol.K Total job time: 0.58s(wall), 0.56s(cpu) Wed Feb 8 18:03:36 2023 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************