Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385857/Gau-949088.inp" -scrdir="/scratch/webmo-1704971/385857/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 949090. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- ClBr ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br Cl 1 B1 Variables: B1 2.13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.13 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 35 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.130000 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.696346 2 17 0 0.000000 0.000000 -1.433654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.5969900 4.5969900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 147.8218030504 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 6.67D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. 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) = -3034.34690416 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.87033-101.59867 -62.52384 -56.34528 -56.33899 Alpha occ. eigenvalues -- -56.33899 -9.51006 -8.74246 -7.27760 -7.26352 Alpha occ. eigenvalues -- -7.26352 -6.57847 -6.55815 -6.55815 -2.68751 Alpha occ. eigenvalues -- -2.68184 -2.68184 -2.66579 -2.66579 -0.90592 Alpha occ. eigenvalues -- -0.75518 -0.45861 -0.39305 -0.39305 -0.29850 Alpha occ. eigenvalues -- -0.29850 Alpha virt. eigenvalues -- -0.13674 0.00309 0.03998 0.04774 0.04774 Alpha virt. eigenvalues -- 0.06661 0.09201 0.09201 0.15223 0.24230 Alpha virt. eigenvalues -- 0.24230 0.27791 0.27791 0.31127 0.37620 Alpha virt. eigenvalues -- 0.39084 0.39084 0.45043 0.45043 0.45048 Alpha virt. eigenvalues -- 0.45048 0.45965 0.59741 0.60610 0.60610 Alpha virt. eigenvalues -- 0.73344 1.10202 1.76578 1.76580 1.80120 Alpha virt. eigenvalues -- 1.80120 1.81022 1.93368 1.93368 2.01520 Alpha virt. eigenvalues -- 2.22450 2.22450 2.31742 2.31742 2.32353 Alpha virt. eigenvalues -- 2.39038 2.39038 2.64609 6.13677 6.13679 Alpha virt. eigenvalues -- 6.15307 6.15307 6.22269 6.47210 7.49495 Alpha virt. eigenvalues -- 7.49495 7.57395 9.65882 25.76591 25.76591 Alpha virt. eigenvalues -- 26.19008 47.76815 215.64099 289.69606 289.69606 Alpha virt. eigenvalues -- 289.816641020.53327 Condensed to atoms (all electrons): 1 2 1 Br 34.875306 0.084308 2 Cl 0.084308 16.956078 Mulliken charges: 1 1 Br 0.040386 2 Cl -0.040386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.040386 2 Cl -0.040386 Electronic spatial extent (au): = 252.7373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4431 Tot= 0.4431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5448 YY= -31.5448 ZZ= -27.5039 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3470 YY= -1.3470 ZZ= 2.6939 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.4353 XYY= 0.0000 XXY= 0.0000 XXZ= 5.4529 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.4529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.0036 YYYY= -38.0036 ZZZZ= -209.5814 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.6679 XXZZ= -47.6028 YYZZ= -47.6028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.478218030504D+02 E-N=-7.541891430951D+03 KE= 3.030525904939D+03 Symmetry A1 KE= 2.228574378141D+03 Symmetry A2 KE= 4.306548014890D+01 Symmetry B1 KE= 3.794430233248D+02 Symmetry B2 KE= 3.794430233248D+02 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 35 -0.000000000 -0.000000000 -0.019919446 2 17 -0.000000000 -0.000000000 0.019919446 ------------------------------------------------------------------- Cartesian Forces: Max 0.019919446 RMS 0.011500498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019919446 RMS 0.019919446 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.16256 ITU= 0 Eigenvalues --- 0.16256 RFO step: Lambda=-2.40532535D-03 EMin= 1.62555452D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08538500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02512 0.01992 0.00000 0.12075 0.12075 4.14587 Item Value Threshold Converged? Maximum Force 0.019919 0.000450 NO RMS Force 0.019919 0.000300 NO Maximum Displacement 0.060376 0.001800 NO RMS Displacement 0.085385 0.001200 NO Predicted change in Energy=-1.220199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.031950 2 17 0 0.000000 0.000000 2.161950 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.717236 2 17 0 0.000000 0.000000 -1.476663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3331058 4.3331058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 143.5163440423 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 7.19D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385857/Gau-949090.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. 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) = -3034.34790338 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0013 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 35 -0.000000000 -0.000000000 0.002319639 2 17 -0.000000000 -0.000000000 -0.002319639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319639 RMS 0.001339244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002319639 RMS 0.002319639 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.99D-04 DEPred=-1.22D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6226D-01 Trust test= 8.19D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 The second derivative matrix: R1 R1 0.18417 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18417 RFO step: Lambda= 0.00000000D+00 EMin= 1.84170618D-01 Quartic linear search produced a step of -0.11887. Iteration 1 RMS(Cart)= 0.01014997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14587 -0.00232 -0.01435 0.00000 -0.01435 4.13152 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.007177 0.001800 NO RMS Displacement 0.010150 0.001200 NO Predicted change in Energy=-1.432301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.028152 2 17 0 0.000000 0.000000 2.158152 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.714753 2 17 0 0.000000 0.000000 -1.471551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3632674 4.3632674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 144.0149663195 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 7.12D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385857/Gau-949090.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. 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) = -3034.34792009 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0013 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 35 -0.000000000 -0.000000000 -0.000004804 2 17 -0.000000000 -0.000000000 0.000004804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004804 RMS 0.000002773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004804 RMS 0.000004804 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.67D-05 DEPred=-1.43D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 6.0924D-01 4.3063D-02 Trust test= 1.17D+00 RLast= 1.44D-02 DXMaxT set to 3.62D-01 The second derivative matrix: R1 R1 0.16193 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.16193 RFO step: Lambda= 0.00000000D+00 EMin= 1.61934394D-01 Quartic linear search produced a step of -0.00203. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13152 0.00000 0.00003 -0.00000 0.00003 4.13154 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-7.122680D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.028152 2 17 0 0.000000 0.000000 2.158152 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.714753 2 17 0 0.000000 0.000000 -1.471551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3632674 4.3632674 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.87225-101.60002 -62.52552 -56.34706 -56.34066 Alpha occ. eigenvalues -- -56.34066 -9.51067 -8.74377 -7.27833 -7.26418 Alpha occ. eigenvalues -- -7.26418 -6.57987 -6.55941 -6.55941 -2.68879 Alpha occ. eigenvalues -- -2.68317 -2.68317 -2.66701 -2.66701 -0.89429 Alpha occ. eigenvalues -- -0.76013 -0.45362 -0.38768 -0.38768 -0.30240 Alpha occ. eigenvalues -- -0.30240 Alpha virt. eigenvalues -- -0.15120 0.00342 0.03859 0.04819 0.04819 Alpha virt. eigenvalues -- 0.06706 0.09160 0.09160 0.15250 0.24213 Alpha virt. eigenvalues -- 0.24213 0.28007 0.28007 0.31065 0.37540 Alpha virt. eigenvalues -- 0.38993 0.38993 0.44885 0.44885 0.45058 Alpha virt. eigenvalues -- 0.45058 0.45581 0.58324 0.59503 0.59503 Alpha virt. eigenvalues -- 0.72731 1.09285 1.76500 1.76503 1.79939 Alpha virt. eigenvalues -- 1.79939 1.83092 1.93333 1.93333 1.99730 Alpha virt. eigenvalues -- 2.22421 2.22421 2.31403 2.31687 2.31687 Alpha virt. eigenvalues -- 2.38509 2.38509 2.62528 6.13573 6.13573 Alpha virt. eigenvalues -- 6.15220 6.15220 6.21757 6.46066 7.49341 Alpha virt. eigenvalues -- 7.49341 7.57079 9.65172 25.76312 25.76312 Alpha virt. eigenvalues -- 26.11619 47.76001 215.63112 289.69344 289.69344 Alpha virt. eigenvalues -- 289.809531020.52360 Condensed to atoms (all electrons): 1 2 1 Br 34.871413 0.101591 2 Cl 0.101591 16.925406 Mulliken charges: 1 1 Br 0.026997 2 Cl -0.026997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.026997 2 Cl -0.026997 Electronic spatial extent (au): = 262.6848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4981 Tot= 0.4981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6292 YY= -31.6292 ZZ= -27.3583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4236 YY= -1.4236 ZZ= 2.8472 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.8614 XYY= 0.0000 XXY= 0.0000 XXZ= 5.6779 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.6779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2280 YYYY= -38.2280 ZZZZ= -218.7793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7427 XXZZ= -49.5251 YYZZ= -49.5251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.440149663195D+02 E-N=-7.534191239881D+03 KE= 3.030447511342D+03 Symmetry A1 KE= 2.228502201449D+03 Symmetry A2 KE= 4.306811016423D+01 Symmetry B1 KE= 3.794385998647D+02 Symmetry B2 KE= 3.794385998647D+02 B after Tr= 0.000000 0.000000 0.018415 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Br Cl,1,B1 Variables: B1=2.18630361 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Br1Cl1\ESSELMAN\17-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\ClBr\\0,1\Br,0.,0.,-0.0281518 041\Cl,0.,0.,2.1581518041\\Version=ES64L-G16RevC.01\State=1-SG\HF=-303 4.3479201\RMSD=3.101e-09\RMSF=2.773e-06\Dipole=0.,0.,-0.1959561\Quadru pole=-1.0584231,-1.0584231,2.1168463,0.,0.,0.\PG=C*V [C*(Cl1Br1)]\\@ The archive entry for this job was punched. A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 1 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:48:52 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=1,140=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-1704971/385857/Gau-949090.chk" ---- ClBr ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Br,0,0.,0.,-0.0281518041 Cl,0,0.,0.,2.1581518041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1863 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 35 0 0.000000 0.000000 -0.028152 2 17 0 0.000000 0.000000 2.158152 --------------------------------------------------------------------- Stoichiometry BrCl Framework group C*V[C*(ClBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.714753 2 17 0 0.000000 0.000000 -1.471551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3632674 4.3632674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 159 primitive gaussians, 94 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 144.0149663195 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 7.12D-03 NBF= 42 6 20 20 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 42 6 20 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385857/Gau-949090.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22374508. 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) = -3034.34792009 A.U. after 1 cycles NFock= 1 Conv=0.87D-09 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 88 NOA= 26 NOB= 26 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=22320610. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-14 1.11D-08 XBig12= 6.37D+01 7.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-14 1.11D-08 XBig12= 1.93D+01 1.54D+00. 6 vectors produced by pass 2 Test12= 1.79D-14 1.11D-08 XBig12= 1.69D+00 5.91D-01. 6 vectors produced by pass 3 Test12= 1.79D-14 1.11D-08 XBig12= 4.69D-02 6.12D-02. 6 vectors produced by pass 4 Test12= 1.79D-14 1.11D-08 XBig12= 6.07D-03 1.84D-02. 6 vectors produced by pass 5 Test12= 1.79D-14 1.11D-08 XBig12= 1.29D-04 4.07D-03. 4 vectors produced by pass 6 Test12= 1.79D-14 1.11D-08 XBig12= 2.10D-07 1.11D-04. 3 vectors produced by pass 7 Test12= 1.79D-14 1.11D-08 XBig12= 6.84D-10 7.06D-06. 1 vectors produced by pass 8 Test12= 1.79D-14 1.11D-08 XBig12= 1.62D-12 4.39D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 44 with 6 vectors. Isotropic polarizability for W= 0.000000 33.23 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.87225-101.60002 -62.52552 -56.34706 -56.34066 Alpha occ. eigenvalues -- -56.34066 -9.51067 -8.74377 -7.27833 -7.26418 Alpha occ. eigenvalues -- -7.26418 -6.57987 -6.55941 -6.55941 -2.68879 Alpha occ. eigenvalues -- -2.68317 -2.68317 -2.66701 -2.66701 -0.89429 Alpha occ. eigenvalues -- -0.76013 -0.45362 -0.38768 -0.38768 -0.30240 Alpha occ. eigenvalues -- -0.30240 Alpha virt. eigenvalues -- -0.15120 0.00342 0.03859 0.04819 0.04819 Alpha virt. eigenvalues -- 0.06706 0.09160 0.09160 0.15250 0.24213 Alpha virt. eigenvalues -- 0.24213 0.28007 0.28007 0.31065 0.37540 Alpha virt. eigenvalues -- 0.38993 0.38993 0.44885 0.44885 0.45058 Alpha virt. eigenvalues -- 0.45058 0.45581 0.58324 0.59503 0.59503 Alpha virt. eigenvalues -- 0.72731 1.09285 1.76500 1.76503 1.79939 Alpha virt. eigenvalues -- 1.79939 1.83092 1.93333 1.93333 1.99730 Alpha virt. eigenvalues -- 2.22421 2.22421 2.31403 2.31687 2.31687 Alpha virt. eigenvalues -- 2.38509 2.38509 2.62528 6.13573 6.13573 Alpha virt. eigenvalues -- 6.15220 6.15220 6.21757 6.46066 7.49341 Alpha virt. eigenvalues -- 7.49341 7.57079 9.65172 25.76312 25.76312 Alpha virt. eigenvalues -- 26.11619 47.76001 215.63112 289.69344 289.69344 Alpha virt. eigenvalues -- 289.809531020.52360 Condensed to atoms (all electrons): 1 2 1 Br 34.871413 0.101591 2 Cl 0.101591 16.925406 Mulliken charges: 1 1 Br 0.026997 2 Cl -0.026997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.026997 2 Cl -0.026997 APT charges: 1 1 Br 0.097342 2 Cl -0.097342 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 0.097342 2 Cl -0.097342 Electronic spatial extent (au): = 262.6848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4981 Tot= 0.4981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6292 YY= -31.6292 ZZ= -27.3583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4236 YY= -1.4236 ZZ= 2.8472 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.8614 XYY= 0.0000 XXY= 0.0000 XXZ= 5.6779 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.6779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2280 YYYY= -38.2280 ZZZZ= -218.7793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7427 XXZZ= -49.5251 YYZZ= -49.5251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.440149663195D+02 E-N=-7.534191238605D+03 KE= 3.030447510815D+03 Symmetry A1 KE= 2.228502201197D+03 Symmetry A2 KE= 4.306811011784D+01 Symmetry B1 KE= 3.794385997501D+02 Symmetry B2 KE= 3.794385997501D+02 Exact polarizability: 25.532 0.000 25.532 0.000 0.000 48.625 Approx polarizability: 37.679 -0.000 37.679 -0.000 -0.000 89.904 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 --- -0.0135 -0.0122 -0.0119 0.3867 0.3867 423.8091 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.2343023 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 SG Frequencies -- 423.8091 Red. masses -- 42.1817 Frc consts -- 4.4639 IR Inten -- 1.5638 Atom AN X Y Z 1 35 -0.00 -0.00 -0.41 2 17 -0.00 -0.00 0.91 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 113.88719 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 413.621503 413.621503 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.20940 Rotational constant (GHZ): 4.363267 Zero-point vibrational energy 2534.9 (Joules/Mol) 0.60587 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 609.77 (Kelvin) Zero-point correction= 0.000966 (Hartree/Particle) Thermal correction to Energy= 0.003613 Thermal correction to Enthalpy= 0.004557 Thermal correction to Gibbs Free Energy= -0.022716 Sum of electronic and zero-point Energies= -3034.346955 Sum of electronic and thermal Energies= -3034.344307 Sum of electronic and thermal Enthalpies= -3034.343363 Sum of electronic and thermal Free Energies= -3034.370636 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.267 6.386 57.401 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.106 Rotational 0.592 1.987 16.416 Vibrational 0.786 1.418 0.879 Vibration 1 0.786 1.418 0.879 Q Log10(Q) Ln(Q) Total Bot 0.280979D+11 10.448674 24.058962 Total V=0 0.781227D+11 10.892777 25.081546 Vib (Bot) 0.413103D+00 -0.383942 -0.884059 Vib (Bot) 1 0.413103D+00 -0.383942 -0.884059 Vib (V=0) 0.114858D+01 0.060161 0.138525 Vib (V=0) 1 0.114858D+01 0.060161 0.138525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.477712D+08 7.679166 17.681934 Rotational 0.142380D+04 3.153450 7.261087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000000 -0.000000000 -0.000004818 2 17 -0.000000000 -0.000000000 0.000004818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004818 RMS 0.000002781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004818 RMS 0.000004818 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 R1 0.16471 ITU= 0 Eigenvalues --- 0.16471 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13152 0.00000 0.00000 0.00003 0.00003 4.13154 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-7.045465D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1863 -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 0.195957D+00 0.498072D+00 0.166139D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.195957D+00 -0.498072D+00 -0.166139D+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 0.332294D+02 0.492409D+01 0.547879D+01 aniso 0.230937D+02 0.342213D+01 0.380763D+01 xx 0.255315D+02 0.378338D+01 0.420958D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.255315D+02 0.378338D+01 0.420958D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.486252D+02 0.720551D+01 0.801722D+01 ---------------------------------------------------------------------- Dipole orientation: 35 0.00000000 0.00000000 0.05319920 17 0.00000000 0.00000000 -4.07831584 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.195957D+00 0.498072D+00 0.166139D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.195957D+00 0.498072D+00 0.166139D+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 0.332294D+02 0.492409D+01 0.547879D+01 aniso 0.230937D+02 0.342213D+01 0.380763D+01 xx 0.255315D+02 0.378338D+01 0.420958D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.255315D+02 0.378338D+01 0.420958D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.486252D+02 0.720551D+01 0.801722D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Br1Cl1\ESSELMAN\17-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\ClBr\\0,1\Br,0.,0.,-0.0281518041\Cl,0.,0.,2.1581518041\\V ersion=ES64L-G16RevC.01\State=1-SG\HF=-3034.3479201\RMSD=8.660e-10\RMS F=2.781e-06\Thermal=0.0036129\ETot=-3034.3443072\HTot=-3034.343363\GTo t=-3034.3706362\Dipole=0.,0.,-0.1959565\DipoleDeriv=0.0474353,0.,0.,0. ,0.0474353,0.,0.,0.,0.1971554,-0.0474353,0.,0.,0.,-0.0474353,0.,0.,0., -0.1971554\Polar=25.5315335,0.,25.5315335,0.,0.,48.6252174\Quadrupole= -1.0584233,-1.0584233,2.1168467,0.,0.,0.\PG=C*V [C*(Cl1Br1)]\NImag=0\\ 0.00000014,0.,0.00000014,0.,0.,0.16470866,-0.00000014,0.,0.,0.00000014 ,0.,-0.00000014,0.,0.,0.00000014,0.,0.,-0.16470866,0.,0.,0.16470866\\0 .,0.,0.00000482,0.,0.,-0.00000482\\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 1 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:48:57 2026.