Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395352/Gau-1102119.inp" -scrdir="/scratch/webmo-1704971/395352/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1102120. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 25-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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; -------------------------------- H2OF(-1) fluoride water dimer Cs -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 F 2 B3 1 A2 3 D1 0 Variables: B1 1.06557 B2 0.9614 B3 1.3828 A1 102.56646 A2 175.99256 D1 0. Add virtual bond connecting atoms F4 and H2 Dist= 2.61D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0656 estimate D2E/DX2 ! ! R2 R(1,3) 0.9614 estimate D2E/DX2 ! ! R3 R(2,4) 1.3828 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.5665 estimate D2E/DX2 ! ! A2 L(1,2,4,3,-1) 175.9926 estimate D2E/DX2 ! ! A3 L(1,2,4,3,-2) 180.0 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 1.065567 3 1 0 0.938372 0.000000 -0.209174 4 9 0 0.096638 0.000000 2.444986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065567 0.000000 3 H 0.961403 1.582879 0.000000 4 F 2.446895 1.382800 2.784436 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047569 -1.206044 0.000000 2 1 0 0.089653 -0.141308 -0.000000 3 1 0 -0.898332 -1.377995 0.000000 4 9 0 0.047569 1.240851 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.6075113 9.3102670 9.1674452 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4362801757 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 29.4350302023 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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) = -176.395445958 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.30260 -18.87955 -0.79309 -0.74757 -0.27502 Alpha occ. eigenvalues -- -0.17016 -0.08441 -0.06391 -0.05849 -0.05750 Alpha virt. eigenvalues -- 0.22931 0.31197 0.32606 0.33840 0.36561 Alpha virt. eigenvalues -- 0.38761 0.44796 0.44902 0.53288 0.61194 Alpha virt. eigenvalues -- 0.68148 0.80522 1.15258 1.21160 1.21274 Alpha virt. eigenvalues -- 1.36669 1.38386 1.49026 1.54746 1.57880 Alpha virt. eigenvalues -- 1.58097 1.64859 1.87425 1.88971 1.91406 Alpha virt. eigenvalues -- 2.08654 2.16208 2.26947 2.32083 2.33530 Alpha virt. eigenvalues -- 2.33636 2.61876 2.62453 2.69970 2.81719 Alpha virt. eigenvalues -- 2.92763 3.18618 3.56407 5.16898 5.58224 Alpha virt. eigenvalues -- 5.99440 6.61015 6.61165 6.78410 7.02016 Alpha virt. eigenvalues -- 7.04399 7.15011 7.16314 7.43222 9.39118 Alpha virt. eigenvalues -- 9.39176 9.43267 9.43666 9.81278 50.11199 Alpha virt. eigenvalues -- 67.10273 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.443861 0.236721 0.230448 -0.086036 2 H 0.236721 0.203598 -0.020007 0.092040 3 H 0.230448 -0.020007 0.579647 0.008681 4 F -0.086036 0.092040 0.008681 9.849201 Mulliken charges: 1 1 O -0.824994 2 H 0.487648 3 H 0.201232 4 F -0.863886 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.136114 4 F -0.863886 Electronic spatial extent (au): = 140.6493 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5941 Y= -2.0057 Z= 0.0000 Tot= 2.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0705 YY= -24.9843 ZZ= -15.3556 XY= 2.2317 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7330 YY= -7.1808 ZZ= 2.4478 XY= 2.2317 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7720 YYY= -0.0360 ZZZ= 0.0000 XYY= -4.2163 XXY= -1.2304 XXZ= 0.0000 XZZ= -0.2855 YZZ= 1.7605 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1975 YYYY= -160.2201 ZZZZ= -16.1742 XXXY= 0.1047 XXXZ= -0.0000 YYYX= 3.6436 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.4323 XXZZ= -5.4500 YYZZ= -28.2314 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.4115 N-N= 2.943503020229D+01 E-N=-4.850659332791D+02 KE= 1.758934901781D+02 Symmetry A' KE= 1.656195314090D+02 Symmetry A" KE= 1.027395876910D+01 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 0.000017878 0.000000000 0.000094339 2 1 -0.000023922 -0.000000000 -0.000056931 3 1 0.000012469 0.000000000 -0.000047440 4 9 -0.000006425 -0.000000000 0.000010032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094339 RMS 0.000036033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079278 RMS 0.000039613 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 R3 A1 A2 R1 0.37796 R2 0.00000 0.55173 R3 0.00000 0.00000 0.15000 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00230 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.15000 0.16000 0.37796 Eigenvalues --- 0.55173 RFO step: Lambda=-1.93239286D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435346 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01363 -0.00005 0.00000 -0.00012 -0.00012 2.01351 R2 1.81679 0.00002 0.00000 0.00004 0.00004 1.81683 R3 2.61311 0.00001 0.00000 0.00006 0.00006 2.61318 A1 1.79012 0.00008 0.00000 0.00050 0.00050 1.79062 A2 3.07165 0.00002 0.00000 0.00798 0.00798 3.07963 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006800 0.001800 NO RMS Displacement 0.004350 0.001200 NO Predicted change in Energy=-9.661964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000054 -0.000000 0.000842 2 1 0 0.003599 -0.000000 1.066337 3 1 0 0.937511 0.000000 -0.212017 4 9 0 0.093954 0.000000 2.446216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065501 0.000000 3 H 0.961424 1.583156 0.000000 4 F 2.447180 1.382834 2.788869 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047777 -1.205936 0.000000 2 1 0 0.085058 -0.141087 0.000000 3 1 0 -0.897273 -1.382621 0.000000 4 9 0 0.047777 1.241244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 599.3131188 9.3056947 9.1634120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4317515906 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 29.4305021356 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395352/Gau-1102120.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000086 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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) = -176.395444391 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0029 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 0.000288980 -0.000000000 0.000114463 2 1 -0.000463031 0.000000000 0.000045997 3 1 0.000013698 -0.000000000 -0.000105391 4 9 0.000160353 -0.000000000 -0.000055069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463031 RMS 0.000171553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427812 RMS 0.000191190 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.57D-06 DEPred=-9.66D-08 R=-1.62D+01 Trust test=-1.62D+01 RLast= 8.00D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36697 R2 0.00559 0.54918 R3 0.00176 -0.00133 0.15035 A1 0.02030 -0.00880 -0.00549 0.13043 A2 -0.00021 -0.00393 0.00594 -0.02047 0.05713 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= -1 0 Eigenvalues --- 0.00230 0.05146 0.13140 0.15308 0.36859 Eigenvalues --- 0.54954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.21098425D-06. DidBck=T Rises=T En-DIIS coefs: 0.27733 0.72267 Iteration 1 RMS(Cart)= 0.00378934 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.61D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01351 -0.00001 0.00009 -0.00013 -0.00005 2.01346 R2 1.81683 0.00004 -0.00003 0.00005 0.00002 1.81685 R3 2.61318 -0.00004 -0.00005 0.00005 0.00001 2.61318 A1 1.79062 0.00018 -0.00036 0.00059 0.00024 1.79085 A2 3.07963 -0.00043 -0.00577 -0.00163 -0.00740 3.07223 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000191 0.000300 YES Maximum Displacement 0.006301 0.001800 NO RMS Displacement 0.003792 0.001200 NO Predicted change in Energy=-1.605542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000113 0.000000 0.000232 2 1 0 0.000264 0.000000 1.065709 3 1 0 0.938332 -0.000000 -0.209769 4 9 0 0.096301 -0.000000 2.445207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065478 0.000000 3 H 0.961434 1.583293 0.000000 4 F 2.446867 1.382837 2.785304 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047580 -1.205974 0.000000 2 1 0 0.089313 -0.141314 -0.000000 3 1 0 -0.898169 -1.378931 0.000000 4 9 0 0.047580 1.240893 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.8671685 9.3099631 9.1672116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4359377835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 29.4346879007 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395352/Gau-1102120.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000068 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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) = -176.395446002 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0029 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 0.000029715 -0.000000000 0.000015905 2 1 -0.000007087 0.000000000 -0.000025217 3 1 -0.000023599 0.000000000 -0.000001000 4 9 0.000000971 -0.000000000 0.000010313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029715 RMS 0.000014397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022857 RMS 0.000012769 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.61D-06 DEPred=-1.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 2.5227D-01 2.2222D-02 Trust test= 1.00D+00 RLast= 7.41D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36695 R2 0.00580 0.54986 R3 0.00154 -0.00184 0.15068 A1 0.02113 -0.00771 -0.00590 0.12923 A2 -0.00219 -0.00698 0.00733 -0.01900 0.05706 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 1 -1 0 Eigenvalues --- 0.00230 0.05186 0.12927 0.15367 0.36871 Eigenvalues --- 0.55027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.75354427D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.00040 -0.00040 0.00000 Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01346 -0.00001 -0.00000 -0.00005 -0.00005 2.01342 R2 1.81685 -0.00002 0.00000 -0.00004 -0.00004 1.81681 R3 2.61318 0.00001 0.00000 0.00007 0.00007 2.61326 A1 1.79085 0.00001 0.00000 0.00010 0.00010 1.79095 A2 3.07223 -0.00000 -0.00000 0.00000 0.00000 3.07223 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.702679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0655 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9614 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.6084 -DE/DX = 0.0 ! ! A2 L(1,2,4,3,-1) 176.0258 -DE/DX = 0.0 ! ! A3 L(1,2,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000113 0.000000 0.000232 2 1 0 0.000264 0.000000 1.065709 3 1 0 0.938332 -0.000000 -0.209769 4 9 0 0.096301 -0.000000 2.445207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065478 0.000000 3 H 0.961434 1.583293 0.000000 4 F 2.446867 1.382837 2.785304 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047580 -1.205974 -0.000000 2 1 0 0.089313 -0.141314 -0.000000 3 1 0 -0.898169 -1.378931 -0.000000 4 9 0 0.047580 1.240893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.8671685 9.3099631 9.1672116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.30258 -18.87955 -0.79307 -0.74756 -0.27510 Alpha occ. eigenvalues -- -0.17010 -0.08441 -0.06389 -0.05848 -0.05749 Alpha virt. eigenvalues -- 0.22928 0.31195 0.32606 0.33839 0.36563 Alpha virt. eigenvalues -- 0.38758 0.44797 0.44908 0.53291 0.61197 Alpha virt. eigenvalues -- 0.68149 0.80517 1.15255 1.21159 1.21276 Alpha virt. eigenvalues -- 1.36694 1.38377 1.49035 1.54749 1.57880 Alpha virt. eigenvalues -- 1.58100 1.64864 1.87405 1.88971 1.91405 Alpha virt. eigenvalues -- 2.08658 2.16213 2.26939 2.32074 2.33532 Alpha virt. eigenvalues -- 2.33637 2.61899 2.62455 2.69966 2.81724 Alpha virt. eigenvalues -- 2.92758 3.18617 3.56414 5.16897 5.58195 Alpha virt. eigenvalues -- 5.99472 6.61017 6.61167 6.78418 7.02008 Alpha virt. eigenvalues -- 7.04404 7.15009 7.16305 7.43224 9.39120 Alpha virt. eigenvalues -- 9.39178 9.43269 9.43668 9.81282 50.11200 Alpha virt. eigenvalues -- 67.10275 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.443992 0.236711 0.230387 -0.086032 2 H 0.236711 0.203506 -0.019993 0.092014 3 H 0.230387 -0.019993 0.579709 0.008676 4 F -0.086032 0.092014 0.008676 9.849264 Mulliken charges: 1 1 O -0.825059 2 H 0.487762 3 H 0.201220 4 F -0.863923 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.136077 4 F -0.863923 Electronic spatial extent (au): = 140.6535 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5947 Y= -2.0077 Z= 0.0000 Tot= 2.5640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0717 YY= -24.9799 ZZ= -15.3556 XY= 2.2335 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7307 YY= -7.1775 ZZ= 2.4468 XY= 2.2335 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7718 YYY= -0.0496 ZZZ= 0.0000 XYY= -4.2212 XXY= -1.2305 XXZ= -0.0000 XZZ= -0.2856 YZZ= 1.7599 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1995 YYYY= -160.2059 ZZZZ= -16.1742 XXXY= 0.1047 XXXZ= 0.0000 YYYX= 3.6530 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.4319 XXZZ= -5.4501 YYZZ= -28.2320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4116 N-N= 2.943468790074D+01 E-N=-4.850653212843D+02 KE= 1.758934747308D+02 Symmetry A' KE= 1.656195119940D+02 Symmetry A" KE= 1.027396273674D+01 B after Tr= -0.000145 -0.000000 -0.000311 Rot= 1.000000 0.000000 -0.000074 -0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 F,2,B3,1,A2,3,D1,0 Variables: B1=1.06547754 B2=0.96143397 B3=1.38283683 A1=102.6084055 A2=176.02578931 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\F1H2O1(1-)\ESSELMAN\25- Jul-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\ \H2OF(-1) fluoride water dimer Cs\\-1,1\O,0.0001132902,0.,0.0002316041 \H,0.0002642083,0.,1.0657091297\H,0.938332306,0.,-0.2097692609\F,0.096 3005077,0.,2.4452071301\\Version=ES64L-G16RevC.01\State=1-A'\HF=-176.3 95446\RMSD=8.205e-09\RMSF=1.440e-05\Dipole=0.5958603,0.,-0.8139541\Qua drupole=3.3730108,1.8191351,-5.1921459,0.,-2.0031551,0.\PG=CS [SG(F1H2 O1)]\\@ The archive entry for this job was punched. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:08:44 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=1/1,3; 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=1,124=41,140=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-1704971/395352/Gau-1102120.chk" -------------------------------- H2OF(-1) fluoride water dimer Cs -------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0001132902,0.,0.0002316041 H,0,0.0002642083,0.,1.0657091297 H,0,0.938332306,0.,-0.2097692609 F,0,0.0963005077,0.,2.4452071301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0655 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9614 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.3828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 102.6084 calculate D2E/DX2 analytically ! ! A2 L(1,2,4,3,-1) 176.0258 calculate D2E/DX2 analytically ! ! A3 L(1,2,4,3,-2) 180.0 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 0.000113 0.000000 0.000232 2 1 0 0.000264 0.000000 1.065709 3 1 0 0.938332 -0.000000 -0.209769 4 9 0 0.096301 -0.000000 2.445207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065478 0.000000 3 H 0.961434 1.583293 0.000000 4 F 2.446867 1.382837 2.785304 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047580 -1.205974 -0.000000 2 1 0 0.089313 -0.141314 -0.000000 3 1 0 -0.898169 -1.378931 0.000000 4 9 0 0.047580 1.240893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.8671685 9.3099631 9.1672116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4359377835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 29.4346879007 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395352/Gau-1102120.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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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) = -176.395446002 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 66 NOA= 10 NOB= 10 NVA= 56 NVB= 56 **** Warning!!: The largest alpha MO coefficient is 0.13940563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=16693204. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 3.73D-15 6.67D-09 XBig12= 1.09D+01 1.70D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.73D-15 6.67D-09 XBig12= 9.27D-01 3.50D-01. 12 vectors produced by pass 2 Test12= 3.73D-15 6.67D-09 XBig12= 1.28D-02 2.99D-02. 12 vectors produced by pass 3 Test12= 3.73D-15 6.67D-09 XBig12= 7.93D-05 2.72D-03. 12 vectors produced by pass 4 Test12= 3.73D-15 6.67D-09 XBig12= 1.30D-07 1.00D-04. 10 vectors produced by pass 5 Test12= 3.73D-15 6.67D-09 XBig12= 3.10D-10 4.35D-06. 3 vectors produced by pass 6 Test12= 3.73D-15 6.67D-09 XBig12= 6.57D-13 2.88D-07. 1 vectors produced by pass 7 Test12= 3.73D-15 6.67D-09 XBig12= 9.68D-16 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 74 with 12 vectors. Isotropic polarizability for W= 0.000000 16.40 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.30258 -18.87955 -0.79307 -0.74756 -0.27510 Alpha occ. eigenvalues -- -0.17010 -0.08441 -0.06389 -0.05848 -0.05749 Alpha virt. eigenvalues -- 0.22928 0.31195 0.32606 0.33839 0.36563 Alpha virt. eigenvalues -- 0.38758 0.44797 0.44908 0.53291 0.61197 Alpha virt. eigenvalues -- 0.68149 0.80517 1.15255 1.21159 1.21276 Alpha virt. eigenvalues -- 1.36694 1.38377 1.49035 1.54749 1.57880 Alpha virt. eigenvalues -- 1.58100 1.64864 1.87405 1.88971 1.91405 Alpha virt. eigenvalues -- 2.08658 2.16213 2.26939 2.32074 2.33532 Alpha virt. eigenvalues -- 2.33637 2.61899 2.62455 2.69966 2.81724 Alpha virt. eigenvalues -- 2.92758 3.18617 3.56414 5.16897 5.58195 Alpha virt. eigenvalues -- 5.99472 6.61017 6.61167 6.78418 7.02008 Alpha virt. eigenvalues -- 7.04404 7.15009 7.16305 7.43224 9.39120 Alpha virt. eigenvalues -- 9.39178 9.43269 9.43668 9.81282 50.11200 Alpha virt. eigenvalues -- 67.10275 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.443992 0.236711 0.230387 -0.086032 2 H 0.236711 0.203506 -0.019993 0.092014 3 H 0.230387 -0.019993 0.579709 0.008676 4 F -0.086032 0.092014 0.008676 9.849264 Mulliken charges: 1 1 O -0.825059 2 H 0.487762 3 H 0.201220 4 F -0.863923 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.136077 4 F -0.863923 APT charges: 1 1 O -0.897685 2 H 0.723444 3 H 0.173106 4 F -0.998864 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.001136 4 F -0.998864 Electronic spatial extent (au): = 140.6535 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5947 Y= -2.0077 Z= 0.0000 Tot= 2.5640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0717 YY= -24.9799 ZZ= -15.3556 XY= 2.2335 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7307 YY= -7.1775 ZZ= 2.4468 XY= 2.2335 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7718 YYY= -0.0496 ZZZ= 0.0000 XYY= -4.2212 XXY= -1.2305 XXZ= 0.0000 XZZ= -0.2856 YZZ= 1.7599 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1995 YYYY= -160.2059 ZZZZ= -16.1742 XXXY= 0.1047 XXXZ= 0.0000 YYYX= 3.6530 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.4319 XXZZ= -5.4501 YYZZ= -28.2320 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.4116 N-N= 2.943468790074D+01 E-N=-4.850653211752D+02 KE= 1.758934746585D+02 Symmetry A' KE= 1.656195119482D+02 Symmetry A" KE= 1.027396271024D+01 Exact polarizability: 13.942 0.807 21.059 -0.000 0.000 14.203 Approx polarizability: 16.575 1.119 22.034 -0.000 0.000 15.359 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 --- -0.0010 0.0010 0.0011 1.4774 3.2273 25.8941 Low frequencies --- 397.3217 578.0477 1187.7239 Diagonal vibrational polarizability: 2.5221842 42.9039302 2.2208078 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 A' A' A" Frequencies -- 397.3217 578.0477 1187.7239 Red. masses -- 8.2741 1.0478 1.0394 Frc consts -- 0.7696 0.2063 0.8639 IR Inten -- 147.1957 53.4025 116.4150 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.48 -0.00 0.01 -0.04 0.00 -0.00 0.00 -0.04 2 1 0.08 -0.66 0.00 0.48 -0.09 -0.00 0.00 -0.00 1.00 3 1 -0.04 -0.34 0.00 -0.16 0.86 -0.00 0.00 -0.00 0.04 4 9 0.00 0.46 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.02 4 5 6 A' A' A' Frequencies -- 1709.5557 2159.3312 3861.2201 Red. masses -- 1.0707 1.0805 1.0646 Frc consts -- 1.8437 2.9683 9.3514 IR Inten -- 175.8575 2496.6620 2.0336 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.04 0.00 -0.01 -0.07 -0.00 -0.06 -0.01 0.00 2 1 0.87 -0.17 -0.00 0.21 0.97 0.00 -0.03 0.02 -0.00 3 1 0.09 -0.46 -0.00 -0.02 -0.06 0.00 0.98 0.20 -0.00 4 9 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 ------------------- - 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 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 37.00897 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3.018632 193.850523 196.869155 X 0.025761 0.999668 0.000000 Y 0.999668 -0.025761 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 28.69310 0.44681 0.43996 Rotational constants (GHZ): 597.86717 9.30996 9.16721 Zero-point vibrational energy 59174.5 (Joules/Mol) 14.14304 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 571.66 831.68 1708.87 2459.67 3106.80 (Kelvin) 5555.43 Zero-point correction= 0.022538 (Hartree/Particle) Thermal correction to Energy= 0.025875 Thermal correction to Enthalpy= 0.026819 Thermal correction to Gibbs Free Energy= -0.000571 Sum of electronic and zero-point Energies= -176.372908 Sum of electronic and thermal Energies= -176.369571 Sum of electronic and thermal Enthalpies= -176.368627 Sum of electronic and thermal Free Energies= -176.396017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.237 8.771 57.648 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.755 Rotational 0.889 2.981 19.383 Vibrational 14.460 2.809 1.511 Vibration 1 0.764 1.476 0.973 Vibration 2 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.183104D+01 0.262697 0.604881 Total V=0 0.426204D+11 10.629617 24.475599 Vib (Bot) 0.538529D-10 -10.268791 -23.644764 Vib (Bot) 1 0.449472D+00 -0.347298 -0.799683 Vib (Bot) 2 0.264130D+00 -0.578182 -1.331314 Vib (V=0) 0.125352D+01 0.098130 0.225953 Vib (V=0) 1 0.117233D+01 0.069049 0.158991 Vib (V=0) 2 0.106548D+01 0.027544 0.063423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.884941D+07 6.946914 15.995861 Rotational 0.384214D+04 3.584573 8.253784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000029701 -0.000000000 0.000015901 2 1 -0.000007086 0.000000000 -0.000025211 3 1 -0.000023585 0.000000000 -0.000001003 4 9 0.000000970 -0.000000000 0.000010314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029701 RMS 0.000014391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022842 RMS 0.000012763 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 R3 A1 A2 R1 0.27221 R2 -0.00287 0.53555 R3 0.08557 -0.00004 0.06039 A1 0.01259 0.02303 0.00706 0.10882 A2 -0.00177 -0.00598 0.00738 -0.01956 0.05708 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.02772 ITU= 0 Eigenvalues --- 0.02740 0.02772 0.05313 0.11311 0.30350 Eigenvalues --- 0.53691 Angle between quadratic step and forces= 51.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.69D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01346 -0.00001 0.00000 -0.00020 -0.00020 2.01326 R2 1.81685 -0.00002 0.00000 -0.00005 -0.00005 1.81680 R3 2.61318 0.00001 0.00000 0.00045 0.00045 2.61364 A1 1.79085 0.00001 0.00000 0.00010 0.00010 1.79095 A2 3.07223 -0.00000 0.00000 -0.00005 -0.00005 3.07218 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-4.988225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0655 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9614 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.6084 -DE/DX = 0.0 ! ! A2 L(1,2,4,3,-1) 176.0258 -DE/DX = 0.0 ! ! A3 L(1,2,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100875D+01 0.256398D+01 0.855251D+01 x 0.595860D+00 0.151453D+01 0.505191D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.813954D+00 -0.206886D+01 -0.690099D+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 0.164012D+02 0.243041D+01 0.270419D+01 aniso 0.712915D+01 0.105643D+01 0.117544D+01 xx 0.138895D+02 0.205821D+01 0.229006D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142025D+02 0.210460D+01 0.234168D+01 zx -0.525348D+00 -0.778485D-01 -0.866182D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.211116D+02 0.312842D+01 0.348084D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00043127 -0.00000000 -0.00022669 1 1.18999938 0.00000000 -1.62471180 1 1.19662625 0.00000000 1.36727110 9 2.87629969 0.00000000 -3.62098734 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100875D+01 0.256398D+01 0.855251D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100875D+01 0.256398D+01 0.855251D+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 0.164012D+02 0.243041D+01 0.270419D+01 aniso 0.712915D+01 0.105643D+01 0.117544D+01 xx 0.159086D+02 0.235742D+01 0.262298D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142025D+02 0.210460D+01 0.234168D+01 zx -0.328355D+01 -0.486572D+00 -0.541384D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.190925D+02 0.282921D+01 0.314793D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\F1H2O1(1-)\ESSELMAN\25- Jul-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\H2OF(-1) fluoride water dimer Cs\\-1,1\O,0.0001132902 ,0.,0.0002316041\H,0.0002642083,0.,1.0657091297\H,0.938332306,0.,-0.20 97692609\F,0.0963005077,0.,2.4452071301\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-176.395446\RMSD=1.544e-09\RMSF=1.439e-05\ZeroPoint=0.022538 4\Thermal=0.0258753\ETot=-176.3695707\HTot=-176.3686265\GTot=-176.3960 171\Dipole=0.5958603,0.,-0.8139541\DipoleDeriv=-0.4437779,0.,0.0094839 ,0.,-0.8354253,0.,0.0229029,0.,-1.4138533,0.263434,0.,-0.0319936,0.,0. 289367,0.,-0.0314816,0.,1.6175304,-0.0322679,0.,0.0588982,0.,0.3135008 ,0.,-0.0054765,0.,0.2380841,-0.7873882,0.,-0.0363885,0.,-0.7674425,0., 0.0140551,0.,-1.4417612\Polar=13.8894741,0.,14.2025251,-0.525348,0.,21 .1116433\Quadrupole=3.3730107,1.8191349,-5.1921456,0.,-2.003155,0.\PG= CS [SG(F1H2O1)]\NImag=0\\0.54396160,0.,0.01950045,-0.09261454,0.,0.322 29237,-0.05743377,0.,-0.02844120,0.08782889,0.,-0.03181273,0.,0.,0.051 96056,0.01161576,0.,-0.18421388,-0.01409703,0.,0.16209952,-0.49977677, 0.,0.12290158,-0.00766345,0.,-0.00333116,0.50617075,0.,-0.00142658,0., 0.,0.00229192,0.,0.,0.00012541,0.08119833,0.,-0.05622168,0.04216625,0. ,-0.00267865,-0.11859043,0.,0.06236270,0.01324894,0.,-0.00184584,-0.02 273167,0.,0.00581243,0.00126946,0.,-0.00477415,0.00821327,0.,0.0137388 6,0.,0.,-0.02243974,0.,0.,-0.00099074,0.,0.,0.00969163,-0.00019955,0., -0.08185681,0.00037199,0.,0.02479301,-0.00097999,0.,-0.00346237,0.0008 0756,0.,0.06052617\\-0.00002970,0.,-0.00001590,0.00000709,0.,0.0000252 1,0.00002358,0.,0.00000100,-0.00000097,0.,-0.00001031\\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:08:48 2026.