Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P5-ts/Gau-267960.inp" -scrdir="/home/nora/SU/G16/P5-ts/" Entering Link 1 = /opt/g16/l1.exe PID= 267962. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 15-Jul-2026 ****************************************** %chk=sn2_ts.chk %nprocshared=25 Will use up to 25 processors via shared memory. %mem=100GB --------------------------------------------- #P B3LYP/def2TZVP Opt=(TS,CalcFC,NoEigenTest) --------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=101,11=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; 1/5=1,11=1,18=20,26=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; Leave Link 1 at Wed Jul 15 13:09:28 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l101.exe) --------------------------- SN2 transition state search --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H -1.91051 -1.2094 0.64919 H -1.91051 -0.61336 -0.99331 H -1.91051 0.51106 0.34413 C -1.55384 -0.43723 0. Cl 0.64616 -0.43723 0. Br -3.75384 -0.43723 0. Add virtual bond connecting atoms Cl5 and C4 Dist= 4.16D+00. ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 1 1 1 12 35 79 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 78.9183361 NucSpn= 1 1 1 0 3 3 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 31.3000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.8218740 2.1063990 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 17.0000000 35.0000000 Leave Link 101 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 16.4 elap: 0.7 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,6) 2.2 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 109.471 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 109.4706 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 109.4713 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 70.5287 calculate D2E/DX2 analytically ! ! A5 A(2,4,3) 109.4715 calculate D2E/DX2 analytically ! ! A6 A(2,4,5) 109.4714 calculate D2E/DX2 analytically ! ! A7 A(2,4,6) 70.5286 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 109.4715 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 70.5285 calculate D2E/DX2 analytically ! ! A10 L(5,4,6,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(5,4,6,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) -119.9995 calculate D2E/DX2 analytically ! ! D2 D(1,4,5,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,4,6,2) -120.0 calculate D2E/DX2 analytically ! ! D4 D(1,4,5,3) -119.9995 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,3) 119.9995 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,3) 120.0006 calculate D2E/DX2 analytically ! ! D7 D(2,4,6,3) -120.0006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 33 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.910510 -1.209400 0.649190 2 1 0 -1.910510 -0.613360 -0.993310 3 1 0 -1.910510 0.511060 0.344130 4 6 0 -1.553840 -0.437230 0.000000 5 17 0 0.646160 -0.437230 0.000000 6 35 0 -3.753840 -0.437230 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747304 0.000000 3 H 1.747296 1.747303 0.000000 4 C 1.070004 1.070000 1.069997 0.000000 5 Cl 2.748501 2.748499 2.748498 2.200000 0.000000 6 Br 2.101323 2.101321 2.101320 2.200000 4.400000 6 6 Br 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.397318 -0.644756 -0.735020 2 1 0 0.315742 0.996930 -0.142327 3 1 0 0.211813 -0.341766 0.975778 4 6 0 0.662935 0.007467 0.070561 5 17 0 2.850441 0.032107 0.303392 6 35 0 -1.524571 -0.017172 -0.162270 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2467202 1.0550945 1.0550944 Leave Link 202 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 192.6781599712 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1330 LenP2D= 4321. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.13D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:09:29 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.51140383951 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Jul 15 13:09:30 2026, MaxMem= 13421772800 cpu: 5.7 elap: 0.2 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.23451359633 DIIS: error= 4.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.23451359633 IErMin= 1 ErrMin= 4.91D-02 ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.372 Goal= None Shift= 0.000 GapD= 0.372 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.74D-03 MaxDP=1.48D-01 OVMax= 2.97D-01 Cycle 2 Pass 0 IDiag 1: E= -3074.29135508151 Delta-E= -0.056841485180 Rises=F Damp=T DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.29135508151 IErMin= 2 ErrMin= 2.06D-02 ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-02 BMatP= 2.36D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.142D+00 0.114D+01 Coeff-En: 0.769D-01 0.923D+00 Coeff: -0.971D-01 0.110D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=4.88D-02 DE=-5.68D-02 OVMax= 1.77D-01 Cycle 3 Pass 0 IDiag 1: E= -3074.33798642369 Delta-E= -0.046631342179 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.33798642369 IErMin= 3 ErrMin= 1.21D-02 ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 2.79D-02 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: -0.154D+00 0.600D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.528D+00 0.607D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=2.79D-02 DE=-4.66D-02 OVMax= 9.04D-02 Cycle 4 Pass 0 IDiag 1: E= -3074.35651393340 Delta-E= -0.018527509705 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.35651393340 IErMin= 4 ErrMin= 4.09D-03 ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: -0.184D-01 0.654D-01 0.277D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.103D+00 0.897D+00 Coeff: -0.176D-01 0.627D-01 0.270D+00 0.685D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=6.59D-03 DE=-1.85D-02 OVMax= 2.48D-02 Cycle 5 Pass 0 IDiag 1: E= -3074.35881580549 Delta-E= -0.002301872097 Rises=F Damp=F DIIS: error= 9.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.35881580549 IErMin= 5 ErrMin= 9.02D-04 ErrMax= 9.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 Coeff-Com: -0.112D-01 0.253D-01 0.152D+00 0.397D+00 0.436D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-01 0.250D-01 0.151D+00 0.394D+00 0.442D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.58D-03 DE=-2.30D-03 OVMax= 9.01D-03 Cycle 6 Pass 0 IDiag 1: E= -3074.35899830173 Delta-E= -0.000182496233 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.35899830173 IErMin= 6 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-06 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.250D-02 0.369D-02 0.376D-01 0.985D-01 0.209D+00 0.654D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D-02 0.368D-02 0.376D-01 0.983D-01 0.208D+00 0.655D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=6.67D-04 DE=-1.82D-04 OVMax= 2.22D-03 Cycle 7 Pass 0 IDiag 1: E= -3074.35900728662 Delta-E= -0.000008984897 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3074.35900728662 IErMin= 7 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 8.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.107D-02-0.287D-02-0.964D-02 0.372D-01 0.289D+00 Coeff-Com: 0.688D+00 Coeff: 0.304D-03-0.107D-02-0.287D-02-0.964D-02 0.372D-01 0.289D+00 Coeff: 0.688D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=2.84D-04 DE=-8.98D-06 OVMax= 4.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -3074.35901306773 Delta-E= -0.000005781111 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.35901306773 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=2.84D-04 DE=-5.78D-06 OVMax= 1.29D-04 Cycle 9 Pass 1 IDiag 1: E= -3074.35901306661 Delta-E= 0.000000001127 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.35901306773 IErMin= 2 ErrMin= 8.97D-06 ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=3.89D-05 DE= 1.13D-09 OVMax= 1.00D-04 Cycle 10 Pass 1 IDiag 1: E= -3074.35901308219 Delta-E= -0.000000015584 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.35901308219 IErMin= 3 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-01 0.245D+00 0.677D+00 Coeff: 0.773D-01 0.245D+00 0.677D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.13D-05 DE=-1.56D-08 OVMax= 2.59D-05 Cycle 11 Pass 1 IDiag 1: E= -3074.35901308368 Delta-E= -0.000000001489 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.35901308368 IErMin= 4 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.973D-01 0.374D+00 0.533D+00 Coeff: -0.443D-02 0.973D-01 0.374D+00 0.533D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.45D-06 DE=-1.49D-09 OVMax= 5.23D-06 Cycle 12 Pass 1 IDiag 1: E= -3074.35901308387 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.35901308387 IErMin= 5 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.330D-01 0.124D+00 0.192D+00 0.656D+00 Coeff: -0.487D-02 0.330D-01 0.124D+00 0.192D+00 0.656D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.14D-07 DE=-1.86D-10 OVMax= 1.18D-06 Cycle 13 Pass 1 IDiag 1: E= -3074.35901308387 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.35901308387 IErMin= 6 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 3.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.676D-02 0.195D-01 0.354D-01 0.398D+00 0.542D+00 Coeff: -0.191D-02 0.676D-02 0.195D-01 0.354D-01 0.398D+00 0.542D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=2.42D-07 DE=-3.64D-12 OVMax= 6.46D-07 SCF Done: E(RB3LYP) = -3074.35901308 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0013 KE= 3.070219370100D+03 PE=-7.739071856597D+03 EE= 1.401815313442D+03 Leave Link 502 at Wed Jul 15 13:09:32 2026, MaxMem= 13421772800 cpu: 44.9 elap: 2.4 (Enter /opt/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 134 NOA= 31 NOB= 31 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.14637599D+02 Leave Link 801 at Wed Jul 15 13:09:32 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l1101.exe) Using compressed storage, NAtomX= 6. Will process 7 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1330 LenP2D= 4321. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 1101 at Wed Jul 15 13:09:32 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 15 13:09:32 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 6. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 13421772172. G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Wed Jul 15 13:09:35 2026, MaxMem= 13421772800 cpu: 59.6 elap: 2.4 (Enter /opt/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 1761 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=65240825. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 1.52D-14 4.76D-09 XBig12= 1.11D-01 2.43D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.52D-14 4.76D-09 XBig12= 1.40D-02 3.57D-02. 15 vectors produced by pass 2 Test12= 1.52D-14 4.76D-09 XBig12= 3.43D-04 5.78D-03. 15 vectors produced by pass 3 Test12= 1.52D-14 4.76D-09 XBig12= 9.70D-06 7.98D-04. 15 vectors produced by pass 4 Test12= 1.52D-14 4.76D-09 XBig12= 1.94D-07 1.10D-04. 14 vectors produced by pass 5 Test12= 1.52D-14 4.76D-09 XBig12= 6.41D-10 6.69D-06. 8 vectors produced by pass 6 Test12= 1.52D-14 4.76D-09 XBig12= 3.03D-12 3.93D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 4.76D-09 XBig12= 6.61D-15 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 100 with 15 vectors. 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. Leave Link 1002 at Wed Jul 15 13:09:38 2026, MaxMem= 13421772800 cpu: 80.1 elap: 3.2 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) 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) (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 -- -482.62265-101.28258 -62.27249 -56.08689 -56.08564 Alpha occ. eigenvalues -- -56.08564 -10.04357 -9.21438 -8.46471 -6.97313 Alpha occ. eigenvalues -- -6.96877 -6.96877 -6.28994 -6.28542 -6.28542 Alpha occ. eigenvalues -- -2.40536 -2.40406 -2.40406 -2.40044 -2.40044 Alpha occ. eigenvalues -- -0.62031 -0.56913 -0.47728 -0.27782 -0.27782 Alpha occ. eigenvalues -- -0.18964 -0.10474 -0.10474 -0.08130 -0.08130 Alpha occ. eigenvalues -- -0.05899 Alpha virt. eigenvalues -- 0.15765 0.19915 0.27102 0.27102 0.34225 Alpha virt. eigenvalues -- 0.35289 0.35289 0.40632 0.42934 0.42934 Alpha virt. eigenvalues -- 0.47829 0.47829 0.51928 0.53476 0.53476 Alpha virt. eigenvalues -- 0.54192 0.55561 0.55561 0.60344 0.62588 Alpha virt. eigenvalues -- 0.62588 0.66117 0.66117 0.69249 0.69249 Alpha virt. eigenvalues -- 0.70920 0.75775 0.94760 0.97310 0.97310 Alpha virt. eigenvalues -- 1.11249 1.11249 1.19768 1.32867 1.47841 Alpha virt. eigenvalues -- 1.52048 1.52048 1.54730 1.54730 1.56222 Alpha virt. eigenvalues -- 1.56222 1.66275 1.66827 1.66827 1.69747 Alpha virt. eigenvalues -- 1.71731 1.72999 1.75429 1.79294 1.79294 Alpha virt. eigenvalues -- 1.81683 1.82606 1.82606 1.95477 1.95477 Alpha virt. eigenvalues -- 1.99908 1.99908 2.05800 2.07476 2.07476 Alpha virt. eigenvalues -- 2.09253 2.25898 2.25898 2.31042 2.31098 Alpha virt. eigenvalues -- 2.35435 2.35436 2.41710 2.42613 2.42613 Alpha virt. eigenvalues -- 2.44291 2.58799 2.58799 2.64120 2.64121 Alpha virt. eigenvalues -- 2.70969 2.80364 2.80365 2.84867 3.19343 Alpha virt. eigenvalues -- 3.25139 3.25139 3.42032 3.42032 3.52405 Alpha virt. eigenvalues -- 3.63595 3.72406 3.72407 4.15850 4.20397 Alpha virt. eigenvalues -- 4.20398 4.27325 4.27325 4.41815 4.41816 Alpha virt. eigenvalues -- 4.56928 4.64211 7.67159 10.90557 10.90558 Alpha virt. eigenvalues -- 11.13133 22.40929 24.83720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.546455 -0.030356 -0.030357 0.440315 -0.021240 -0.046913 2 H -0.030356 0.546453 -0.030356 0.440316 -0.021240 -0.046913 3 H -0.030357 -0.030356 0.546453 0.440316 -0.021240 -0.046913 4 C 0.440315 0.440316 0.440316 5.069397 0.045026 -0.253927 5 Cl -0.021240 -0.021240 -0.021240 0.045026 17.563325 0.030751 6 Br -0.046913 -0.046913 -0.046913 -0.253927 0.030751 36.033378 Mulliken charges: 1 1 H 0.142096 2 H 0.142096 3 H 0.142096 4 C -0.181444 5 Cl -0.575383 6 Br -0.669463 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.244845 5 Cl -0.575383 6 Br -0.669463 APT charges: 1 1 H 0.256235 2 H 0.256235 3 H 0.256235 4 C -0.654527 5 Cl -0.481221 6 Br -0.632957 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.114178 5 Cl -0.481221 6 Br -0.632957 Electronic spatial extent (au): = 934.3426 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7524 Y= -0.0310 Z= -0.2930 Tot= 2.7681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0975 YY= -42.5615 ZZ= -42.9373 XY= -0.3778 XZ= -3.5699 YZ= -0.0402 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2320 YY= 11.3039 ZZ= 10.9282 XY= -0.3778 XZ= -3.5699 YZ= -0.0402 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.7942 YYY= 0.1947 ZZZ= -3.9168 XYY= -13.1857 XXY= -0.7556 XXZ= -7.0619 XZZ= -13.8450 YZZ= -0.7888 YYZ= -1.7751 XYZ= 0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.5661 YYYY= -60.9360 ZZZZ= -72.6104 XXXY= -7.8224 XXXZ= -73.9053 YYYX= -5.8275 YYYZ= -0.6209 ZZZX= -55.5801 ZZZY= -0.6369 XXYY= -193.7751 XXZZ= -197.6738 YYZZ= -22.2608 XXYZ= -0.4089 YYXZ= -18.4849 ZZXY= -2.0092 N-N= 1.926781599712D+02 E-N=-7.739071844088D+03 KE= 3.070219370100D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 198.096 1.542 61.228 14.570 0.164 62.761 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 15 13:09:38 2026, MaxMem= 13421772800 cpu: 2.7 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1330 LenP2D= 4321. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Wed Jul 15 13:09:38 2026, MaxMem= 13421772800 cpu: 5.1 elap: 0.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:09:39 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:09:43 2026, MaxMem= 13421772800 cpu: 122.7 elap: 4.9 (Enter /opt/g16/l716.exe) Dipole =-1.08287632D+00-1.21985348D-02-1.15258425D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.036194659 -0.012012037 0.010100246 2 1 0.036195182 -0.002739628 -0.015455930 3 1 0.036194818 0.014758331 0.005356322 4 6 0.009799525 -0.000004355 0.000000809 5 17 -0.002547457 -0.000000419 -0.000000498 6 35 -0.115836728 -0.000001892 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.115836728 RMS 0.031789299 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.708709D-01 2 0.640167D-01 0.229126D+00 3 -0.538426D-01 -0.159162D+00 0.173608D+00 4 -0.541476D-03 -0.135844D-02 0.442561D-02 0.708937D-01 5 0.179670D-02 0.684432D-02 0.227686D-01 0.146150D-01 0.496563D-01 6 -0.426829D-02 -0.429007D-02 -0.152606D-01 0.823806D-01 0.555456D-01 7 -0.534796D-03 -0.459422D-02 0.579872D-03 -0.546027D-03 -0.315832D-02 8 0.451838D-02 -0.177357D-01 -0.857514D-02 0.279223D-02 -0.173619D-02 9 -0.103780D-02 0.184832D-01 0.931986D-02 0.368488D-02 -0.277194D-01 10 -0.230787D-01 -0.691428D-01 0.581296D-01 -0.230781D-01 -0.157700D-01 11 -0.820818D-01 -0.222176D+00 0.146150D+00 -0.187188D-01 -0.573917D-01 12 0.690063D-01 0.146149D+00 -0.171218D+00 -0.105591D+00 -0.510102D-01 13 -0.818617D-02 0.547016D-02 -0.459937D-02 -0.818677D-02 0.124787D-02 14 -0.240696D-02 0.313106D-02 -0.294047D-02 -0.548088D-03 -0.184991D-03 15 0.202367D-02 -0.294090D-02 0.210652D-02 -0.309646D-02 0.102670D-02 16 -0.385298D-01 0.560850D-02 -0.469308D-02 -0.385414D-01 0.126877D-02 17 0.141569D-01 0.810463D-03 0.175943D-02 0.321811D-02 0.281226D-02 18 -0.118812D-01 0.176152D-02 0.144399D-02 0.181963D-01 -0.611275D-03 6 7 8 9 10 6 0.353104D+00 7 -0.339024D-02 0.708944D-01 8 -0.662150D-03 -0.786292D-01 0.325365D+00 9 -0.667979D-02 -0.285477D-01 0.103618D+00 0.774039D-01 10 -0.889542D-01 -0.230921D-01 0.849196D-01 0.308166D-01 0.639134D-01 11 -0.510100D-01 0.100808D+00 -0.310536D+00 -0.951535D-01 -0.997650D-05 12 -0.336017D+00 0.365755D-01 -0.951513D-01 -0.828753D-01 0.648865D-05 13 0.703634D-02 -0.818589D-02 -0.671869D-02 -0.243789D-02 0.346618D-01 14 0.102719D-02 0.295556D-02 0.491004D-02 0.191421D-02 0.303308D-05 15 0.541914D-02 0.107261D-02 0.191422D-02 0.328817D-03 0.102863D-05 16 0.719578D-02 -0.385356D-01 -0.688236D-02 -0.247805D-02 -0.293263D-01 17 -0.610595D-03 -0.173815D-01 -0.267225D-03 -0.114223D-02 0.000000D+00 18 -0.566106D-03 -0.628999D-02 -0.114341D-02 0.250249D-02 0.000000D+00 11 12 13 14 15 11 0.606436D+00 12 0.134132D-04 0.606436D+00 13 0.380401D-05 0.175693D-05 0.334778D-01 14 -0.202982D-01 0.000000D+00 -0.322773D-05 0.824671D-02 15 0.000000D+00 -0.202931D-01 0.000000D+00 0.000000D+00 0.824323D-02 16 0.000000D+00 0.000000D+00 -0.435808D-01 0.000000D+00 0.000000D+00 17 0.396568D-02 0.000000D+00 0.000000D+00 0.419541D-02 0.000000D+00 18 0.000000D+00 0.396633D-02 0.000000D+00 0.000000D+00 0.419544D-02 16 17 18 16 0.188514D+00 17 0.633771D-05 -0.115166D-01 18 -0.256187D-04 -0.703291D-05 -0.115421D-01 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.383059D+00 2 0.175556D-02 0.383089D+00 3 0.175516D-02 0.175631D-02 0.383090D+00 4 -0.400939D-02 -0.400853D-02 -0.400977D-02 0.334778D-01 5 -0.594812D-02 -0.595889D-02 -0.594878D-02 0.435808D-01 0.188514D+00 6 0.326522D-02 0.326330D-02 -0.161378D-02 -0.298120D-02 0.114416D-01 7 0.440496D-02 -0.126982D-02 0.482126D-02 -0.482016D-02 0.185057D-01 8 -0.770224D-02 0.955089D-03 0.344180D-03 0.387160D-02 -0.148687D-01 9 -0.229912D-02 0.403242D-02 0.464487D-02 -0.387336D-02 0.148463D-01 10 -0.127142D-02 0.440096D-02 0.481742D-02 -0.482037D-02 0.185000D-01 11 0.963368D-03 -0.746893D-02 0.135945D-03 0.387233D-02 -0.148611D-01 12 0.404019D-02 -0.208203D-02 0.442706D-02 -0.387333D-02 0.148864D-01 13 0.340122D-03 0.119480D-03 -0.850497D-02 0.487771D-02 -0.187171D-01 14 0.465759D-02 0.444406D-02 -0.104709D-02 -0.487495D-02 0.187142D-01 15 -0.100014D-01 0.498751D-02 0.498905D-02 -0.176020D-05 -0.224079D-04 16 -0.353927D-05 0.864329D-02 -0.864368D-02 0.230995D-05 -0.172731D-04 17 -0.591792D-02 -0.591404D-02 -0.392589D-02 0.955467D-02 -0.366737D-01 18 -0.127659D-03 0.779099D-05 -0.168246D-02 0.109098D-02 -0.419281D-02 19 -0.293288D-02 -0.280235D-02 0.753192D-02 -0.109268D-02 0.419458D-02 20 -0.886593D-03 0.897173D-03 -0.907381D-03 0.545629D-03 -0.209775D-02 21 0.395070D-02 -0.674597D-02 0.370163D-02 -0.546245D-03 0.211325D-02 22 -0.758935D-03 0.889382D-03 0.775076D-03 -0.545356D-03 0.209505D-02 23 0.688358D-02 -0.394362D-02 -0.383030D-02 0.546434D-03 -0.208133D-02 6 7 8 9 10 6 0.902611D-02 7 -0.299373D-02 0.163816D-01 8 -0.510207D-02 -0.901543D-02 0.269005D-01 9 0.739849D-02 0.114888D-01 -0.208290D-01 0.501632D-01 10 -0.299258D-02 0.227791D-02 0.625856D-02 -0.118082D-01 0.163761D-01 11 -0.520505D-02 0.639110D-02 -0.121662D-01 0.924266D-02 -0.900115D-02 12 0.730717D-02 -0.116771D-01 0.920556D-02 -0.246240D-01 0.114989D-01 13 0.726735D-02 -0.130414D-01 -0.687519D-02 0.450713D-02 -0.129187D-01 14 -0.116659D-01 0.158541D-01 0.376439D-02 -0.184598D-01 0.159705D-01 15 0.229642D-02 0.247339D-02 0.607152D-02 0.293343D-01 -0.554963D-02 16 -0.398082D-02 0.495941D-02 -0.919558D-04 0.874794D-03 0.339350D-03 17 -0.738884D-02 -0.775987D-02 0.793697D-02 -0.886576D-02 -0.775777D-02 18 0.474286D-02 -0.527365D-02 0.277418D-02 0.196609D-02 -0.534465D-02 19 -0.204930D-02 0.355126D-02 -0.869163D-03 0.657835D-02 0.347574D-02 20 0.234061D-02 -0.655631D-02 -0.122135D-02 -0.407583D-02 0.128859D-02 21 -0.105334D-02 0.331926D-02 -0.591724D-03 -0.534348D-02 0.240989D-03 22 -0.240225D-02 -0.128265D-02 -0.399553D-02 -0.604192D-02 0.663324D-02 23 0.995957D-03 -0.231996D-03 0.277439D-03 -0.119218D-01 -0.323475D-02 11 12 13 14 15 11 0.266641D-01 12 -0.215760D-01 0.489166D-01 13 -0.668296D-02 0.524165D-02 0.322507D-01 14 0.451838D-02 -0.171640D-01 -0.284413D-01 0.557823D-01 15 -0.292357D-02 -0.154185D-01 -0.236806D-02 -0.146954D-01 0.354058D-01 16 -0.444132D-02 -0.240435D-01 0.321537D-02 0.244867D-01 0.782838D-03 17 0.797304D-02 -0.884010D-02 0.699629D-02 -0.520045D-02 -0.928782D-03 18 0.250326D-02 0.137409D-02 0.597975D-03 -0.921559D-02 0.474027D-02 19 -0.117775D-02 0.592674D-02 -0.293075D-02 -0.752742D-02 0.570919D-02 20 0.371525D-02 0.545445D-02 0.433136D-03 -0.430574D-02 -0.529718D-02 21 -0.599412D-03 0.112883D-01 -0.131575D-02 -0.343805D-02 -0.593521D-02 22 0.121199D-02 0.408036D-02 -0.164839D-03 0.490985D-02 -0.100375D-01 23 0.578340D-03 0.536159D-02 0.161500D-02 0.408937D-02 -0.116444D-01 16 17 18 19 20 16 0.344072D-01 17 0.163069D-02 0.185518D-01 18 -0.765158D-02 0.693467D-03 0.904059D-02 19 -0.931245D-02 -0.179320D-02 -0.376336D-02 0.101677D-01 20 -0.798671D-02 0.359142D-03 0.439387D-02 -0.202243D-02 0.851249D-02 21 -0.945665D-02 -0.890102D-03 -0.201950D-02 0.493056D-02 -0.289717D-02 22 -0.335136D-03 -0.334324D-03 -0.464673D-02 0.174093D-02 0.411862D-02 23 -0.144195D-03 0.903096D-03 0.174386D-02 -0.523715D-02 -0.874741D-03 21 22 23 21 0.944282D-02 22 -0.877665D-03 0.876535D-02 23 0.451226D-02 -0.261860D-02 0.974941D-02 Leave Link 716 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.115836728 RMS 0.027474071 Search for a saddle point. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00298 0.02167 0.02393 0.04391 0.05025 Eigenvalues --- 0.05892 0.11265 0.11701 0.21942 0.38253 Eigenvalues --- 0.38259 0.38785 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A1 A6 1 0.68699 -0.41018 -0.35355 0.19089 -0.17167 A3 A4 A7 A9 A5 1 -0.17163 0.16568 0.16567 0.14758 0.14403 RFO step: Lambda0=3.431820243D-03 Lambda=-6.59635525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.04828509 RMS(Int)= 0.00457135 Iteration 2 RMS(Cart)= 0.00233099 RMS(Int)= 0.00382966 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00382965 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00382965 ITry= 1 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00273 0.00000 -0.00243 -0.00243 2.01958 R2 2.02201 0.00273 0.00000 -0.00243 -0.00243 2.01958 R3 2.02200 0.00274 0.00000 -0.00162 -0.00162 2.02038 R4 4.15740 -0.00255 0.00000 0.15932 0.15932 4.31672 R5 4.15740 0.11584 0.00000 0.05173 0.05173 4.20913 A1 1.91063 0.01162 0.00000 0.08980 0.07992 1.99055 A2 1.91062 0.01878 0.00000 0.07884 0.07081 1.98144 A3 1.91064 -0.01509 0.00000 -0.08671 -0.08539 1.82525 A4 1.23096 0.01509 0.00000 0.08479 0.08341 1.31437 A5 1.91064 0.01878 0.00000 0.07888 0.07085 1.98149 A6 1.91064 -0.01509 0.00000 -0.08676 -0.08545 1.82518 A7 1.23096 0.01509 0.00000 0.08473 0.08334 1.31430 A8 1.91064 -0.01900 0.00000 -0.07405 -0.07323 1.83741 A9 1.23096 0.01900 0.00000 0.07799 0.07733 1.30828 A10 3.14159 -0.00000 0.00000 -0.00192 -0.00198 3.13962 A11 3.14159 0.00000 0.00000 0.00366 0.00372 3.14531 D1 -2.09439 -0.03723 0.00000 -0.20656 -0.21656 -2.31095 D2 2.09439 -0.00426 0.00000 0.00376 0.00316 2.09755 D3 -2.09439 0.00425 0.00000 -0.00617 -0.00501 -2.09941 D4 -2.09439 -0.00213 0.00000 0.00189 0.00158 -2.09280 D5 2.09439 0.00213 0.00000 -0.00312 -0.00254 2.09184 D6 2.09440 0.00213 0.00000 -0.00187 -0.00157 2.09283 D7 -2.09440 -0.00213 0.00000 0.00305 0.00247 -2.09194 Item Value Threshold Converged? Maximum Force 0.115837 0.000450 NO RMS Force 0.027474 0.000300 NO Maximum Displacement 0.148512 0.001800 NO RMS Displacement 0.048128 0.001200 NO Predicted change in Energy=-2.138844D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.875426 -1.226066 0.667539 2 1 0 -1.875421 -0.614412 -1.018027 3 1 0 -1.883962 0.534095 0.352532 4 6 0 -1.605056 -0.436111 0.000434 5 17 0 0.679245 -0.441867 -0.001742 6 35 0 -3.832429 -0.439029 -0.000726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.793113 0.000000 3 H 1.788147 1.788176 0.000000 4 C 1.068718 1.068715 1.069141 0.000000 5 Cl 2.754859 2.754801 2.765509 2.284309 0.000000 6 Br 2.212661 2.212587 2.206419 2.227376 4.511675 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.09D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.384774 -0.895181 -0.513840 2 1 0 0.384770 0.897925 -0.508761 3 1 0 0.375294 -0.003039 1.035826 4 6 0 0.654827 -0.000085 0.003879 5 17 0 2.939131 0.000022 -0.000885 6 35 0 -1.572544 0.000012 -0.000613 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5254616 1.0042240 1.0042007 Leave Link 202 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 188.0267185188 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1329 LenP2D= 4297. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.20D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.983687 0.171827 -0.051196 0.014650 Ang= 20.73 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.52734365589 Leave Link 401 at Wed Jul 15 13:09:44 2026, MaxMem= 13421772800 cpu: 7.4 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.37816465882 DIIS: error= 4.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.37816465882 IErMin= 1 ErrMin= 4.12D-03 ErrMax= 4.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.651 Goal= None Shift= 0.000 GapD= 0.651 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.83D-04 MaxDP=1.37D-02 OVMax= 2.90D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.38045983899 Delta-E= -0.002295180169 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.38045983899 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.873D-01 0.913D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.861D-01 0.914D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=6.83D-03 DE=-2.30D-03 OVMax= 1.81D-02 Cycle 3 Pass 0 IDiag 1: E= -3074.38029480502 Delta-E= 0.000165033970 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.38045983899 IErMin= 3 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.760D-02 0.588D+00 0.419D+00 Coeff-En: 0.000D+00 0.615D+00 0.385D+00 Coeff: -0.167D-02 0.609D+00 0.393D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=3.41D-03 DE= 1.65D-04 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: E= -3074.38068795421 Delta-E= -0.000393149193 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.38068795421 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.112D-01 0.231D+00 0.144D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-01 0.231D+00 0.144D+00 0.636D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.15D-04 DE=-3.93D-04 OVMax= 8.75D-04 Cycle 5 Pass 0 IDiag 1: E= -3074.38069214901 Delta-E= -0.000004194797 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.38069214901 IErMin= 5 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.521D-01 0.314D-01 0.191D+00 0.729D+00 Coeff: -0.348D-02 0.521D-01 0.314D-01 0.191D+00 0.729D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.04D-04 DE=-4.19D-06 OVMax= 2.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -3074.38069681783 Delta-E= -0.000004668820 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.38069681783 IErMin= 1 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.04D-04 DE=-4.67D-06 OVMax= 4.30D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.38069663386 Delta-E= 0.000000183969 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.38069681783 IErMin= 1 ErrMin= 2.96D-05 ErrMax= 5.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D+00 0.388D+00 Coeff: 0.612D+00 0.388D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=7.15D-05 DE= 1.84D-07 OVMax= 2.74D-04 Cycle 8 Pass 1 IDiag 1: E= -3074.38069694118 Delta-E= -0.000000307325 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.38069694118 IErMin= 3 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.982D-01 0.799D+00 Coeff: 0.103D+00 0.982D-01 0.799D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.16D-05 DE=-3.07D-07 OVMax= 2.33D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.38069694190 Delta-E= -0.000000000716 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.38069694190 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.119D-01 0.464D+00 0.534D+00 Coeff: -0.108D-01 0.119D-01 0.464D+00 0.534D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=6.71D-06 DE=-7.16D-10 OVMax= 1.73D-05 Cycle 10 Pass 1 IDiag 1: E= -3074.38069694247 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.38069694247 IErMin= 5 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 7.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-02 0.257D-02 0.207D+00 0.295D+00 0.502D+00 Coeff: -0.740D-02 0.257D-02 0.207D+00 0.295D+00 0.502D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=1.41D-06 DE=-5.74D-10 OVMax= 4.50D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.38069694254 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.38069694254 IErMin= 6 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02-0.695D-03 0.356D-01 0.616D-01 0.165D+00 0.740D+00 Coeff: -0.205D-02-0.695D-03 0.356D-01 0.616D-01 0.165D+00 0.740D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=1.65D-07 DE=-6.73D-11 OVMax= 2.34D-07 SCF Done: E(RB3LYP) = -3074.38069694 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0014 KE= 3.070098428979D+03 PE=-7.729573065854D+03 EE= 1.397067221413D+03 Leave Link 502 at Wed Jul 15 13:09:46 2026, MaxMem= 13421772800 cpu: 41.3 elap: 2.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1329 LenP2D= 4297. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:09:47 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:09:47 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:09:47 2026, MaxMem= 13421772800 cpu: 21.4 elap: 0.9 (Enter /opt/g16/l716.exe) Dipole =-1.33330525D+00-6.88395258D-05 2.41612707D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.028743595 -0.007571870 0.005934711 2 1 0.028746915 -0.002001521 -0.009409471 3 1 0.029378251 0.009363354 0.003395490 4 6 0.000482634 0.000288632 0.000106573 5 17 -0.004361141 0.000172704 0.000064562 6 35 -0.082990253 -0.000251298 -0.000091865 ------------------------------------------------------------------- Cartesian Forces: Max 0.082990253 RMS 0.023222111 Leave Link 716 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082990548 RMS 0.019943412 Search for a saddle point. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00193 0.02163 0.02387 0.04379 0.04996 Eigenvalues --- 0.05814 0.11197 0.11648 0.20969 0.38252 Eigenvalues --- 0.38258 0.38782 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A3 A6 1 0.69145 -0.45708 -0.32564 -0.16730 -0.16711 A7 A4 A9 A1 A8 1 0.16356 0.16337 0.15355 0.15067 -0.14597 RFO step: Lambda0=1.472544010D-04 Lambda=-4.18402083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.06106500 RMS(Int)= 0.00839470 Iteration 2 RMS(Cart)= 0.00450898 RMS(Int)= 0.00464551 Iteration 3 RMS(Cart)= 0.00004992 RMS(Int)= 0.00464502 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00464502 ITry= 1 IFail=0 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01958 0.00203 0.00000 -0.00089 -0.00089 2.01870 R2 2.01958 0.00203 0.00000 -0.00088 -0.00088 2.01870 R3 2.02038 0.00195 0.00000 -0.00050 -0.00050 2.01988 R4 4.31672 -0.00436 0.00000 0.02577 0.02577 4.34249 R5 4.20913 0.08299 0.00000 0.16471 0.16471 4.37384 A1 1.99055 0.00611 0.00000 0.07576 0.06337 2.05392 A2 1.98144 0.01156 0.00000 0.06884 0.05793 2.03937 A3 1.82525 -0.01110 0.00000 -0.09091 -0.08922 1.73603 A4 1.31437 0.01110 0.00000 0.08956 0.08784 1.40221 A5 1.98149 0.01156 0.00000 0.06879 0.05789 2.03937 A6 1.82518 -0.01111 0.00000 -0.09088 -0.08920 1.73599 A7 1.31430 0.01110 0.00000 0.08956 0.08784 1.40214 A8 1.83741 -0.01393 0.00000 -0.08173 -0.08023 1.75718 A9 1.30828 0.01392 0.00000 0.08442 0.08299 1.39127 A10 3.13962 0.00000 0.00000 -0.00135 -0.00138 3.13824 A11 3.14531 -0.00002 0.00000 0.00232 0.00235 3.14766 D1 -2.31095 -0.03183 0.00000 -0.24737 -0.25674 -2.56769 D2 2.09755 -0.00315 0.00000 0.00326 0.00293 2.10048 D3 -2.09941 0.00324 0.00000 -0.00380 -0.00308 -2.10249 D4 -2.09280 -0.00157 0.00000 0.00161 0.00145 -2.09136 D5 2.09184 0.00162 0.00000 -0.00186 -0.00151 2.09033 D6 2.09283 0.00157 0.00000 -0.00165 -0.00149 2.09135 D7 -2.09194 -0.00162 0.00000 0.00194 0.00157 -2.09036 Item Value Threshold Converged? Maximum Force 0.082991 0.000450 NO RMS Force 0.019943 0.000300 NO Maximum Displacement 0.226647 0.001800 NO RMS Displacement 0.064559 0.001200 NO Predicted change in Energy=-2.166529D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.815907 -1.239215 0.681462 2 1 0 -1.815915 -0.615554 -1.037146 3 1 0 -1.831114 0.552695 0.359264 4 6 0 -1.637836 -0.435505 0.000655 5 17 0 0.660088 -0.445329 -0.002980 6 35 0 -3.952366 -0.440483 -0.001244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828268 0.000000 3 H 1.820710 1.820713 0.000000 4 C 1.068250 1.068250 1.068876 0.000000 5 Cl 2.688730 2.688692 2.708017 2.297948 0.000000 6 Br 2.380864 2.380791 2.369827 2.314536 4.612456 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.40D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.519060 -0.913957 -0.517278 2 1 0 0.519042 0.914311 -0.516423 3 1 0 0.502280 -0.000563 1.057655 4 6 0 0.696604 -0.000067 0.006592 5 17 0 2.994538 0.000018 -0.001594 6 35 0 -1.617919 0.000009 -0.001040 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8196077 0.9587539 0.9587215 Leave Link 202 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 182.9379842211 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1329 LenP2D= 4291. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.29D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001187 0.000015 -0.000000 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.55004238529 Leave Link 401 at Wed Jul 15 13:09:48 2026, MaxMem= 13421772800 cpu: 7.4 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.40123285512 DIIS: error= 4.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.40123285512 IErMin= 1 ErrMin= 4.58D-03 ErrMax= 4.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.641 Goal= None Shift= 0.000 GapD= 0.641 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.52D-04 MaxDP=9.65D-03 OVMax= 1.55D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.40355556725 Delta-E= -0.002322712127 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.40355556725 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.661D-01 0.934D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.653D-01 0.935D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.71D-03 DE=-2.32D-03 OVMax= 7.79D-03 Cycle 3 Pass 0 IDiag 1: E= -3074.40358751579 Delta-E= -0.000031948538 Rises=F Damp=F DIIS: error= 8.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.40358751579 IErMin= 3 ErrMin= 8.76D-04 ErrMax= 8.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.76D-03 Coeff-Com: -0.888D-02 0.463D+00 0.546D+00 Coeff-En: 0.000D+00 0.413D+00 0.587D+00 Coeff: -0.880D-02 0.462D+00 0.547D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=1.11D-03 DE=-3.19D-05 OVMax= 4.26D-03 Cycle 4 Pass 0 IDiag 1: E= -3074.40366460515 Delta-E= -0.000077089362 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.40366460515 IErMin= 4 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 8.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.718D-02 0.230D+00 0.311D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.716D-02 0.229D+00 0.310D+00 0.468D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=3.32D-04 DE=-7.71D-05 OVMax= 1.55D-03 Cycle 5 Pass 0 IDiag 1: E= -3074.40367131278 Delta-E= -0.000006707625 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.40367131278 IErMin= 5 ErrMin= 4.73D-05 ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.336D-01 0.507D-01 0.194D+00 0.724D+00 Coeff: -0.186D-02 0.336D-01 0.507D-01 0.194D+00 0.724D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.57D-05 DE=-6.71D-06 OVMax= 1.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -3074.40365306171 Delta-E= 0.000018251064 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.40365306171 IErMin= 1 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.57D-05 DE= 1.83D-05 OVMax= 9.66D-05 Cycle 7 Pass 1 IDiag 1: E= -3074.40365307974 Delta-E= -0.000000018030 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.40365307974 IErMin= 2 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D+00 0.732D+00 Coeff: 0.268D+00 0.732D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.03D-05 DE=-1.80D-08 OVMax= 9.25D-05 Cycle 8 Pass 1 IDiag 1: E= -3074.40365308313 Delta-E= -0.000000003391 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.40365308313 IErMin= 3 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-01 0.419D+00 0.551D+00 Coeff: 0.304D-01 0.419D+00 0.551D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.51D-05 DE=-3.39D-09 OVMax= 4.64D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.40365308684 Delta-E= -0.000000003701 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.40365308684 IErMin= 4 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-02 0.187D+00 0.303D+00 0.519D+00 Coeff: -0.842D-02 0.187D+00 0.303D+00 0.519D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=4.06D-06 DE=-3.70D-09 OVMax= 6.82D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.40365308708 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.40365308708 IErMin= 5 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-02 0.514D-01 0.828D-01 0.174D+00 0.695D+00 Coeff: -0.370D-02 0.514D-01 0.828D-01 0.174D+00 0.695D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.55D-07 DE=-2.41D-10 OVMax= 1.36D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.40365308705 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3074.40365308708 IErMin= 6 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.147D-01 0.237D-01 0.562D-01 0.400D+00 0.507D+00 Coeff: -0.141D-02 0.147D-01 0.237D-01 0.562D-01 0.400D+00 0.507D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=1.54D-07 DE= 2.64D-11 OVMax= 5.59D-07 SCF Done: E(RB3LYP) = -3074.40365309 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0014 KE= 3.069976913864D+03 PE=-7.719335535043D+03 EE= 1.392016983871D+03 Leave Link 502 at Wed Jul 15 13:09:50 2026, MaxMem= 13421772800 cpu: 41.2 elap: 2.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1329 LenP2D= 4291. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:09:50 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:09:51 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:09:51 2026, MaxMem= 13421772800 cpu: 21.3 elap: 0.9 (Enter /opt/g16/l716.exe) Dipole =-1.21067189D+00-5.47817389D-05 5.00418666D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017164649 -0.003550033 0.002260219 2 1 0.017167434 -0.001273815 -0.004009001 3 1 0.018274186 0.004246696 0.001540904 4 6 -0.001222835 0.000523052 0.000186357 5 17 -0.004413924 0.000330421 0.000121342 6 35 -0.046969510 -0.000276320 -0.000099821 ------------------------------------------------------------------- Cartesian Forces: Max 0.046969510 RMS 0.013347364 Leave Link 716 at Wed Jul 15 13:09:51 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046970063 RMS 0.011347372 Search for a saddle point. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00231 0.02153 0.02399 0.04395 0.04900 Eigenvalues --- 0.05897 0.10971 0.11463 0.16537 0.38249 Eigenvalues --- 0.38255 0.38778 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A7 A4 1 0.74927 -0.44672 -0.30323 0.14596 0.14567 A3 A6 A8 A9 A2 1 -0.14510 -0.14483 -0.14438 0.14260 0.08958 Eigenvalue 1 is 2.31D-03 should be less than 0.000000 Eigenvector: R4 D1 R5 A7 A4 1 0.74927 -0.44672 -0.30323 0.14596 0.14567 A3 A6 A8 A9 A2 1 -0.14510 -0.14483 -0.14438 0.14260 0.08958 RFO step: Lambda0=3.272982097D-03 Lambda=-1.99721293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04956620 RMS(Int)= 0.01620681 Iteration 2 RMS(Cart)= 0.00903214 RMS(Int)= 0.00556885 Iteration 3 RMS(Cart)= 0.00015057 RMS(Int)= 0.00556560 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00556560 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01870 0.00125 0.00000 -0.00121 -0.00121 2.01749 R2 2.01870 0.00125 0.00000 -0.00120 -0.00120 2.01750 R3 2.01988 0.00114 0.00000 -0.00145 -0.00145 2.01843 R4 4.34249 -0.00442 0.00000 0.13098 0.13098 4.47348 R5 4.37384 0.04697 0.00000 0.09458 0.09458 4.46842 A1 2.05392 0.00185 0.00000 0.05693 0.04219 2.09611 A2 2.03937 0.00476 0.00000 0.05274 0.03809 2.07746 A3 1.73603 -0.00602 0.00000 -0.09343 -0.09159 1.64444 A4 1.40221 0.00610 0.00000 0.09505 0.09322 1.49543 A5 2.03937 0.00476 0.00000 0.05262 0.03797 2.07734 A6 1.73599 -0.00602 0.00000 -0.09330 -0.09144 1.64455 A7 1.40214 0.00610 0.00000 0.09518 0.09336 1.49550 A8 1.75718 -0.00795 0.00000 -0.09837 -0.09664 1.66053 A9 1.39127 0.00779 0.00000 0.09488 0.09309 1.48436 A10 3.13824 0.00008 0.00000 0.00162 0.00163 3.13987 A11 3.14766 -0.00015 0.00000 -0.00323 -0.00324 3.14442 D1 -2.56769 -0.02011 0.00000 -0.29736 -0.30413 -2.87182 D2 2.10048 -0.00156 0.00000 0.00573 0.00511 2.10559 D3 -2.10249 0.00168 0.00000 -0.00356 -0.00353 -2.10602 D4 -2.09136 -0.00078 0.00000 0.00283 0.00251 -2.08885 D5 2.09033 0.00084 0.00000 -0.00169 -0.00169 2.08865 D6 2.09135 0.00078 0.00000 -0.00291 -0.00260 2.08874 D7 -2.09036 -0.00084 0.00000 0.00187 0.00184 -2.08852 Item Value Threshold Converged? Maximum Force 0.046970 0.000450 NO RMS Force 0.011347 0.000300 NO Maximum Displacement 0.194049 0.001800 NO RMS Displacement 0.056325 0.001200 NO Predicted change in Energy=-9.695515D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:51 2026, MaxMem= 13421772800 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.770385 -1.248515 0.689613 2 1 0 -1.770403 -0.617382 -1.049476 3 1 0 -1.783528 0.562664 0.362778 4 6 0 -1.690468 -0.437575 -0.000153 5 17 0 0.676786 -0.443178 -0.002056 6 35 0 -4.055052 -0.439403 -0.000697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850070 0.000000 3 H 1.840479 1.840419 0.000000 4 C 1.067609 1.067614 1.068109 0.000000 5 Cl 2.667512 2.667615 2.682903 2.367261 0.000000 6 Br 2.520098 2.520166 2.509197 2.364585 4.731840 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.78D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.621646 -0.926445 -0.521244 2 1 0 0.621629 0.923617 -0.526588 3 1 0 0.607242 0.003242 1.067100 4 6 0 0.701146 0.000106 0.003132 5 17 0 3.068404 -0.000030 -0.000909 6 35 0 -1.663436 -0.000016 -0.000646 --------------------------------------------------------------------- Rotational constants (GHZ): 147.5194966 0.9107584 0.9107195 Leave Link 202 at Wed Jul 15 13:09:52 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 178.2977941050 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:52 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1327 LenP2D= 4272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.36D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:09:52 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:09:52 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001690 -0.000018 0.000000 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.55725740150 Leave Link 401 at Wed Jul 15 13:09:52 2026, MaxMem= 13421772800 cpu: 7.4 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.41190121948 DIIS: error= 4.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41190121948 IErMin= 1 ErrMin= 4.59D-03 ErrMax= 4.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.635 Goal= None Shift= 0.000 GapD= 0.635 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.50D-04 MaxDP=7.68D-03 OVMax= 2.25D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.41406995303 Delta-E= -0.002168733547 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41406995303 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.577D-01 0.942D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.570D-01 0.943D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=4.76D-03 DE=-2.17D-03 OVMax= 1.22D-02 Cycle 3 Pass 0 IDiag 1: E= -3074.41403028705 Delta-E= 0.000039665972 Rises=F Damp=F DIIS: error= 9.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41406995303 IErMin= 3 ErrMin= 9.17D-04 ErrMax= 9.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.557D-02 0.543D+00 0.462D+00 Coeff-En: 0.000D+00 0.562D+00 0.438D+00 Coeff: -0.138D-02 0.558D+00 0.444D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.71D-03 DE= 3.97D-05 OVMax= 8.21D-03 Cycle 4 Pass 0 IDiag 1: E= -3074.41419945301 Delta-E= -0.000169165961 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41419945301 IErMin= 4 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.998D-02 0.213D+00 0.218D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.996D-02 0.213D+00 0.218D+00 0.579D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.81D-04 DE=-1.69D-04 OVMax= 7.66D-04 Cycle 5 Pass 0 IDiag 1: E= -3074.41420374822 Delta-E= -0.000004295207 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41420374822 IErMin= 5 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 6.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.432D-01 0.540D-01 0.175D+00 0.731D+00 Coeff: -0.306D-02 0.432D-01 0.540D-01 0.175D+00 0.731D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=8.71D-05 DE=-4.30D-06 OVMax= 2.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -3074.41418246059 Delta-E= 0.000021287636 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41418246059 IErMin= 1 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=8.71D-05 DE= 2.13D-05 OVMax= 3.91D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.41418234008 Delta-E= 0.000000120509 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.41418246059 IErMin= 1 ErrMin= 2.37D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D+00 0.401D+00 Coeff: 0.599D+00 0.401D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=5.85D-05 DE= 1.21D-07 OVMax= 2.66D-04 Cycle 8 Pass 1 IDiag 1: E= -3074.41418255524 Delta-E= -0.000000215165 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.41418255524 IErMin= 3 ErrMin= 5.26D-06 ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-01 0.113D+00 0.845D+00 Coeff: 0.420D-01 0.113D+00 0.845D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=8.38D-06 DE=-2.15D-07 OVMax= 3.26D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.41418255791 Delta-E= -0.000000002666 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41418255791 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02 0.363D-01 0.417D+00 0.554D+00 Coeff: -0.703D-02 0.363D-01 0.417D+00 0.554D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.28D-06 DE=-2.67D-09 OVMax= 9.19D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.41418255817 Delta-E= -0.000000000261 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41418255817 IErMin= 5 ErrMin= 3.58D-07 ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-02 0.103D-01 0.148D+00 0.270D+00 0.576D+00 Coeff: -0.440D-02 0.103D-01 0.148D+00 0.270D+00 0.576D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=1.21D-06 DE=-2.61D-10 OVMax= 4.48D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.41418255818 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41418255818 IErMin= 6 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.164D-02 0.365D-01 0.747D-01 0.296D+00 0.593D+00 Coeff: -0.155D-02 0.164D-02 0.365D-01 0.747D-01 0.296D+00 0.593D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.85D-07 DE=-1.27D-11 OVMax= 9.42D-07 Cycle 12 Pass 1 IDiag 1: E= -3074.41418255818 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3074.41418255818 IErMin= 7 ErrMin= 1.74D-08 ErrMax= 1.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 1.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03-0.891D-04 0.305D-02 0.746D-02 0.677D-01 0.165D+00 Coeff-Com: 0.757D+00 Coeff: -0.210D-03-0.891D-04 0.305D-02 0.746D-02 0.677D-01 0.165D+00 Coeff: 0.757D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.59D-09 MaxDP=4.65D-08 DE= 3.64D-12 OVMax= 8.96D-08 SCF Done: E(RB3LYP) = -3074.41418256 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0015 KE= 3.069890787130D+03 PE=-7.709845959271D+03 EE= 1.387243195477D+03 Leave Link 502 at Wed Jul 15 13:09:54 2026, MaxMem= 13421772800 cpu: 43.4 elap: 2.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1327 LenP2D= 4272. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:09:55 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:09:55 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:09:55 2026, MaxMem= 13421772800 cpu: 20.7 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-1.39684133D+00 1.01154669D-04 3.76178577D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009438027 -0.001920078 0.000586376 2 1 0.009438100 -0.001102448 -0.001680878 3 1 0.010318176 0.001884180 0.000689305 4 6 -0.002847661 0.001121508 0.000402387 5 17 -0.003417679 0.000209934 0.000073906 6 35 -0.022928963 -0.000193096 -0.000071097 ------------------------------------------------------------------- Cartesian Forces: Max 0.022928963 RMS 0.006846548 Leave Link 716 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022929121 RMS 0.005702675 Search for a saddle point. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00275 0.02139 0.02372 0.04219 0.04693 Eigenvalues --- 0.05459 0.10561 0.11081 0.15001 0.38244 Eigenvalues --- 0.38249 0.38763 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A8 A7 1 0.73791 -0.49748 -0.25256 -0.15001 0.14993 A4 A3 A6 A9 A2 1 0.14975 -0.14928 -0.14927 0.14877 0.05791 Eigenvalue 1 is 2.75D-03 should be less than 0.000000 Eigenvector: R4 D1 R5 A8 A7 1 0.73791 -0.49748 -0.25256 -0.15001 0.14993 A4 A3 A6 A9 A2 1 0.14975 -0.14928 -0.14927 0.14877 0.05791 RFO step: Lambda0=2.896155198D-03 Lambda=-7.07749065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.04670552 RMS(Int)= 0.00945913 Iteration 2 RMS(Cart)= 0.00864634 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003135 ITry= 1 IFail=0 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01749 0.00113 0.00000 0.00199 0.00199 2.01947 R2 2.01750 0.00113 0.00000 0.00197 0.00197 2.01947 R3 2.01843 0.00110 0.00000 0.00315 0.00315 2.02158 R4 4.47348 -0.00342 0.00000 -0.24536 -0.24536 4.22811 R5 4.46842 0.02293 0.00000 0.17045 0.17045 4.63886 A1 2.09611 0.00008 0.00000 0.02047 0.02047 2.11658 A2 2.07746 0.00135 0.00000 -0.00850 -0.00854 2.06892 A3 1.64444 -0.00308 0.00000 -0.00258 -0.00262 1.64182 A4 1.49543 0.00310 0.00000 0.00321 0.00325 1.49868 A5 2.07734 0.00135 0.00000 -0.00831 -0.00835 2.06899 A6 1.64455 -0.00308 0.00000 -0.00267 -0.00272 1.64183 A7 1.49550 0.00309 0.00000 0.00311 0.00315 1.49864 A8 1.66053 -0.00412 0.00000 -0.00817 -0.00822 1.65231 A9 1.48436 0.00409 0.00000 0.00714 0.00719 1.49155 A10 3.13987 0.00002 0.00000 0.00063 0.00063 3.14050 A11 3.14442 -0.00003 0.00000 -0.00083 -0.00083 3.14359 D1 -2.87182 -0.01139 0.00000 -0.01820 -0.01813 -2.88995 D2 2.10559 -0.00072 0.00000 0.02002 0.02001 2.12560 D3 -2.10602 0.00074 0.00000 -0.01987 -0.01986 -2.12589 D4 -2.08885 -0.00036 0.00000 0.01010 0.01010 -2.07875 D5 2.08865 0.00037 0.00000 -0.01004 -0.01004 2.07861 D6 2.08874 0.00036 0.00000 -0.00992 -0.00991 2.07883 D7 -2.08852 -0.00037 0.00000 0.00983 0.00983 -2.07869 Item Value Threshold Converged? Maximum Force 0.022929 0.000450 NO RMS Force 0.005703 0.000300 NO Maximum Displacement 0.180516 0.001800 NO RMS Displacement 0.053110 0.001200 NO Predicted change in Energy=-3.233495D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.732754 -1.246041 0.697286 2 1 0 -1.732778 -0.610650 -1.053705 3 1 0 -1.741683 0.561342 0.362401 4 6 0 -1.656158 -0.441037 -0.001380 5 17 0 0.581261 -0.444153 -0.002525 6 35 0 -4.110938 -0.442850 -0.002065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.862711 0.000000 3 H 1.838168 1.838206 0.000000 4 C 1.068660 1.068657 1.069773 0.000000 5 Cl 2.547043 2.547053 2.557393 2.237422 0.000000 6 Br 2.605756 2.605715 2.598963 2.454781 4.692200 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.16D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.712351 -0.931022 -0.517352 2 1 0 0.712321 0.931689 -0.516085 3 1 0 0.703134 -0.000782 1.068028 4 6 0 0.788851 -0.000016 0.001695 5 17 0 3.026271 0.000007 -0.001221 6 35 0 -1.665929 0.000003 -0.000686 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0699682 0.9215059 0.9214042 Leave Link 202 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 178.1904858694 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1326 LenP2D= 4276. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.37D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 -0.000039 0.000000 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.57025645764 Leave Link 401 at Wed Jul 15 13:09:56 2026, MaxMem= 13421772800 cpu: 7.3 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.41589611050 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41589611050 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.633 Goal= None Shift= 0.000 GapD= 0.633 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.93D-04 MaxDP=1.10D-02 OVMax= 5.05D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.41786048484 Delta-E= -0.001964374341 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41786048484 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=6.63D-03 DE=-1.96D-03 OVMax= 2.33D-02 Cycle 3 Pass 0 IDiag 1: E= -3074.41778657336 Delta-E= 0.000073911480 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41786048484 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.155D-02 0.567D+00 0.435D+00 Coeff-En: 0.000D+00 0.550D+00 0.450D+00 Coeff: -0.345D-03 0.554D+00 0.447D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.96D-03 DE= 7.39D-05 OVMax= 1.31D-02 Cycle 4 Pass 0 IDiag 1: E= -3074.41815223250 Delta-E= -0.000365659142 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41815223250 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.954D-02 0.211D+00 0.176D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.953D-02 0.211D+00 0.175D+00 0.623D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.44D-04 DE=-3.66D-04 OVMax= 5.64D-04 Cycle 5 Pass 0 IDiag 1: E= -3074.41815573812 Delta-E= -0.000003505626 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41815573812 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.126D-01 0.850D-02 0.148D+00 0.832D+00 Coeff: -0.102D-02 0.126D-01 0.850D-02 0.148D+00 0.832D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=1.20D-04 DE=-3.51D-06 OVMax= 4.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -3074.41814255124 Delta-E= 0.000013186880 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41814255124 IErMin= 1 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=1.20D-04 DE= 1.32D-05 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.41814251654 Delta-E= 0.000000034704 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.41814255124 IErMin= 1 ErrMin= 1.94D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D+00 0.436D+00 Coeff: 0.564D+00 0.436D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=7.69D-05 DE= 3.47D-08 OVMax= 2.38D-04 Cycle 8 Pass 1 IDiag 1: E= -3074.41814262154 Delta-E= -0.000000104997 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.41814262154 IErMin= 3 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-01 0.160D+00 0.781D+00 Coeff: 0.596D-01 0.160D+00 0.781D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=8.66D-06 DE=-1.05D-07 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.41814262321 Delta-E= -0.000000001676 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41814262321 IErMin= 4 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.578D-01 0.264D+00 0.683D+00 Coeff: -0.472D-02 0.578D-01 0.264D+00 0.683D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=3.14D-06 DE=-1.68D-09 OVMax= 7.38D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.41814262347 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41814262347 IErMin= 5 ErrMin= 4.35D-07 ErrMax= 4.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.284D-01 0.119D+00 0.363D+00 0.494D+00 Coeff: -0.416D-02 0.284D-01 0.119D+00 0.363D+00 0.494D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=6.21D-07 DE=-2.53D-10 OVMax= 2.84D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.41814262349 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41814262349 IErMin= 6 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.665D-02 0.231D-01 0.847D-01 0.250D+00 0.637D+00 Coeff: -0.131D-02 0.665D-02 0.231D-01 0.847D-01 0.250D+00 0.637D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=2.72D-07 DE=-2.82D-11 OVMax= 7.56D-07 SCF Done: E(RB3LYP) = -3074.41814262 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0015 KE= 3.069899003019D+03 PE=-7.709908926897D+03 EE= 1.387401295385D+03 Leave Link 502 at Wed Jul 15 13:09:58 2026, MaxMem= 13421772800 cpu: 40.4 elap: 2.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1326 LenP2D= 4276. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:09:58 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:09:58 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:09:59 2026, MaxMem= 13421772800 cpu: 21.1 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-7.67139053D-01-2.41599483D-05 6.08881947D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002298110 -0.001655059 -0.001391759 2 1 0.002299482 -0.002159185 0.000005047 3 1 0.003108553 0.000353516 0.000124660 4 6 0.009558436 0.003376580 0.001231100 5 17 0.001281101 0.000181322 0.000065748 6 35 -0.018545682 -0.000097174 -0.000034796 ------------------------------------------------------------------- Cartesian Forces: Max 0.018545682 RMS 0.005161949 Leave Link 716 at Wed Jul 15 13:09:59 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018545758 RMS 0.003987794 Search for a saddle point. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00320 0.02138 0.02600 0.04323 0.04679 Eigenvalues --- 0.06535 0.10559 0.11046 0.11320 0.38244 Eigenvalues --- 0.38249 0.38758 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A6 A3 1 0.71681 -0.45326 -0.40571 -0.13879 -0.13872 A9 A7 A4 A8 A5 1 0.13792 0.13569 0.13561 -0.13156 0.04100 RFO step: Lambda0=3.101777777D-03 Lambda=-3.57431316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03167917 RMS(Int)= 0.01165087 Iteration 2 RMS(Cart)= 0.01050440 RMS(Int)= 0.00222244 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00222244 ITry= 1 IFail=0 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01947 0.00017 0.00000 -0.00067 -0.00067 2.01880 R2 2.01947 0.00017 0.00000 -0.00067 -0.00067 2.01880 R3 2.02158 0.00013 0.00000 -0.00160 -0.00160 2.01998 R4 4.22811 0.00128 0.00000 0.25341 0.25341 4.48152 R5 4.63886 0.01855 0.00000 -0.05819 -0.05819 4.58067 A1 2.11658 -0.00085 0.00000 0.00194 -0.00428 2.11230 A2 2.06892 0.00079 0.00000 0.02176 0.01585 2.08477 A3 1.64182 -0.00065 0.00000 -0.05865 -0.05798 1.58383 A4 1.49868 0.00070 0.00000 0.05915 0.05849 1.55717 A5 2.06899 0.00078 0.00000 0.02173 0.01581 2.08480 A6 1.64183 -0.00065 0.00000 -0.05868 -0.05800 1.58383 A7 1.49864 0.00070 0.00000 0.05920 0.05854 1.55718 A8 1.65231 -0.00153 0.00000 -0.06041 -0.05975 1.59256 A9 1.49155 0.00141 0.00000 0.05933 0.05867 1.55022 A10 3.14050 0.00006 0.00000 0.00050 0.00050 3.14100 A11 3.14359 -0.00010 0.00000 -0.00096 -0.00096 3.14263 D1 -2.88995 -0.00296 0.00000 -0.19565 -0.19711 -3.08706 D2 2.12560 -0.00103 0.00000 -0.01303 -0.01300 2.11260 D3 -2.12589 0.00105 0.00000 0.01340 0.01326 -2.11263 D4 -2.07875 -0.00052 0.00000 -0.00654 -0.00652 -2.08527 D5 2.07861 0.00052 0.00000 0.00672 0.00665 2.08526 D6 2.07883 0.00051 0.00000 0.00650 0.00648 2.08531 D7 -2.07869 -0.00052 0.00000 -0.00668 -0.00661 -2.08530 Item Value Threshold Converged? Maximum Force 0.018546 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.142376 0.001800 NO RMS Displacement 0.039514 0.001200 NO Predicted change in Energy=-2.663667D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:09:59 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.729264 -1.250844 0.694010 2 1 0 -1.729254 -0.616419 -1.054281 3 1 0 -1.737323 0.565078 0.363738 4 6 0 -1.714914 -0.439507 -0.000829 5 17 0 0.656603 -0.441297 -0.001477 6 35 0 -4.138899 -0.440401 -0.001151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.859844 0.000000 3 H 1.845730 1.845747 0.000000 4 C 1.068305 1.068301 1.068926 0.000000 5 Cl 2.613701 2.613691 2.622414 2.371518 0.000000 6 Br 2.635605 2.635613 2.629012 2.423986 4.795503 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.41D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.716463 -0.929650 -0.525236 2 1 0 0.716474 0.930193 -0.524270 3 1 0 0.708164 -0.000573 1.069588 4 6 0 0.730734 0.000001 0.000901 5 17 0 3.102252 0.000001 -0.000645 6 35 0 -1.693251 0.000000 -0.000415 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4404275 0.8852428 0.8851886 Leave Link 202 at Wed Jul 15 13:09:59 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 175.4484932951 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:09:59 2026, MaxMem= 13421772800 cpu: 1.1 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1325 LenP2D= 4267. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.40D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:10:00 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:10:00 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000084 0.000000 0.000000 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.56206121620 Leave Link 401 at Wed Jul 15 13:10:00 2026, MaxMem= 13421772800 cpu: 7.3 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.41579545261 DIIS: error= 3.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41579545261 IErMin= 1 ErrMin= 3.80D-03 ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.631 Goal= None Shift= 0.000 GapD= 0.631 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.48D-04 MaxDP=1.23D-02 OVMax= 5.09D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.41807732864 Delta-E= -0.002281876031 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41807732864 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.962D-01 0.904D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.950D-01 0.905D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=8.16D-03 DE=-2.28D-03 OVMax= 2.66D-02 Cycle 3 Pass 0 IDiag 1: E= -3074.41790152005 Delta-E= 0.000175808590 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41807732864 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.134D-01 0.602D+00 0.411D+00 Coeff-En: 0.000D+00 0.595D+00 0.405D+00 Coeff: -0.275D-02 0.596D+00 0.406D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=4.20D-03 DE= 1.76D-04 OVMax= 1.45D-02 Cycle 4 Pass 0 IDiag 1: E= -3074.41839425068 Delta-E= -0.000492730635 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41839425068 IErMin= 4 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.127D-01 0.192D+00 0.116D+00 0.705D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-01 0.192D+00 0.116D+00 0.705D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=4.32D-04 DE=-4.93D-04 OVMax= 1.58D-03 Cycle 5 Pass 0 IDiag 1: E= -3074.41839762645 Delta-E= -0.000003375765 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41839762645 IErMin= 5 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.192D-01 0.154D-01 0.135D+00 0.833D+00 Coeff: -0.251D-02 0.192D-01 0.154D-01 0.135D+00 0.833D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=7.28D-05 DE=-3.38D-06 OVMax= 1.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -3074.41837645979 Delta-E= 0.000021166662 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41837645979 IErMin= 1 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-08 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=7.28D-05 DE= 2.12D-05 OVMax= 3.24D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.41837639198 Delta-E= 0.000000067808 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.41837645979 IErMin= 1 ErrMin= 2.10D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D+00 0.426D+00 Coeff: 0.574D+00 0.426D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=5.04D-05 DE= 6.78D-08 OVMax= 2.41D-04 Cycle 8 Pass 1 IDiag 1: E= -3074.41837653460 Delta-E= -0.000000142624 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.41837653460 IErMin= 3 ErrMin= 7.18D-06 ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01 0.167D+00 0.794D+00 Coeff: 0.397D-01 0.167D+00 0.794D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=9.75D-06 DE=-1.43D-07 OVMax= 4.43D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.41837653991 Delta-E= -0.000000005308 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41837653991 IErMin= 4 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.545D-01 0.352D+00 0.600D+00 Coeff: -0.621D-02 0.545D-01 0.352D+00 0.600D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=1.32D-06 DE=-5.31D-09 OVMax= 5.20D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.41837654019 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41837654019 IErMin= 5 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-02 0.120D-01 0.918D-01 0.191D+00 0.708D+00 Coeff: -0.316D-02 0.120D-01 0.918D-01 0.191D+00 0.708D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=5.74D-07 DE=-2.85D-10 OVMax= 1.19D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.41837654022 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41837654022 IErMin= 6 ErrMin= 7.94D-08 ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 5.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.265D-02 0.255D-01 0.627D-01 0.373D+00 0.538D+00 Coeff: -0.118D-02 0.265D-02 0.255D-01 0.627D-01 0.373D+00 0.538D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=2.67D-07 DE=-2.86D-11 OVMax= 7.76D-07 SCF Done: E(RB3LYP) = -3074.41837654 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0015 KE= 3.069845944481D+03 PE=-7.704085829842D+03 EE= 1.384373015526D+03 Leave Link 502 at Wed Jul 15 13:10:02 2026, MaxMem= 13421772800 cpu: 40.2 elap: 2.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1325 LenP2D= 4267. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:10:02 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:10:02 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 20.8 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-1.33399617D+00-4.42041762D-06 3.55564353D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002841522 -0.001268547 -0.000535522 2 1 0.002840900 -0.001315499 -0.000405223 3 1 0.003315238 0.000590338 0.000212464 4 6 0.001503855 0.001985555 0.000725420 5 17 -0.001098300 0.000110071 0.000040010 6 35 -0.009403215 -0.000101918 -0.000037149 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403215 RMS 0.002663567 Leave Link 716 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009403257 RMS 0.002198670 Search for a saddle point. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00679 0.02130 0.02557 0.04158 0.04499 Eigenvalues --- 0.05578 0.10199 0.10702 0.11414 0.38239 Eigenvalues --- 0.38244 0.38695 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A9 A6 1 0.65413 -0.52625 -0.38980 0.15743 -0.15646 A3 A4 A7 A8 A2 1 -0.15634 0.15205 0.15203 -0.14858 0.01585 RFO step: Lambda0=3.391161478D-04 Lambda=-1.42499712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02899536 RMS(Int)= 0.00228055 Iteration 2 RMS(Cart)= 0.00115640 RMS(Int)= 0.00196425 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00196425 ITry= 1 IFail=0 DXMaxC= 8.67D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00058 0.00000 0.00149 0.00149 2.02029 R2 2.01880 0.00058 0.00000 0.00150 0.00150 2.02029 R3 2.01998 0.00056 0.00000 0.00054 0.00054 2.02051 R4 4.48152 -0.00110 0.00000 0.10711 0.10711 4.58863 R5 4.58067 0.00940 0.00000 0.01502 0.01502 4.59569 A1 2.11230 -0.00053 0.00000 -0.01143 -0.01683 2.09547 A2 2.08477 0.00035 0.00000 0.01039 0.00499 2.08975 A3 1.58383 -0.00086 0.00000 -0.05571 -0.05529 1.52855 A4 1.55717 0.00087 0.00000 0.05591 0.05549 1.61266 A5 2.08480 0.00035 0.00000 0.01033 0.00492 2.08972 A6 1.58383 -0.00086 0.00000 -0.05574 -0.05532 1.52850 A7 1.55718 0.00087 0.00000 0.05591 0.05549 1.61267 A8 1.59256 -0.00138 0.00000 -0.05720 -0.05678 1.53578 A9 1.55022 0.00137 0.00000 0.05681 0.05639 1.60662 A10 3.14100 0.00001 0.00000 0.00021 0.00021 3.14121 A11 3.14263 -0.00001 0.00000 -0.00034 -0.00033 3.14230 D1 -3.08706 -0.00351 0.00000 -0.19197 -0.19205 3.00408 D2 2.11260 -0.00057 0.00000 -0.01401 -0.01403 2.09857 D3 -2.11263 0.00058 0.00000 0.01413 0.01411 -2.09851 D4 -2.08527 -0.00029 0.00000 -0.00704 -0.00705 -2.09232 D5 2.08526 0.00029 0.00000 0.00710 0.00709 2.09235 D6 2.08531 0.00029 0.00000 0.00697 0.00698 2.09229 D7 -2.08530 -0.00029 0.00000 -0.00703 -0.00702 -2.09232 Item Value Threshold Converged? Maximum Force 0.009403 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.086708 0.001800 NO RMS Displacement 0.028948 0.001200 NO Predicted change in Energy=-5.578449D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.707932 -1.253760 0.688944 2 1 0 -1.707907 -0.621894 -1.052245 3 1 0 -1.714924 0.566858 0.364374 4 6 0 -1.752851 -0.437592 -0.000118 5 17 0 0.675347 -0.438642 -0.000528 6 35 0 -4.184783 -0.438360 -0.000418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.852294 0.000000 3 H 1.849336 1.849321 0.000000 4 C 1.069091 1.069092 1.069210 0.000000 5 Cl 2.611477 2.611434 2.618698 2.428199 0.000000 6 Br 2.697200 2.697210 2.691420 2.431932 4.860130 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.77D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.761512 -0.927298 -0.529419 2 1 0 0.761539 0.924991 -0.533371 3 1 0 0.754434 0.002276 1.069294 4 6 0 0.716565 -0.000019 0.000757 5 17 0 3.144763 0.000004 -0.000237 6 35 0 -1.715367 0.000002 -0.000201 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4672727 0.8623717 0.8623609 Leave Link 202 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 173.4156682072 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1324 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:10:03 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:10:04 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001331 -0.000006 0.000000 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.55988974679 Leave Link 401 at Wed Jul 15 13:10:04 2026, MaxMem= 13421772800 cpu: 7.4 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.41808116949 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41808116949 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 6.40D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 GapD= 0.628 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.98D-04 MaxDP=6.05D-03 OVMax= 2.19D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.41887921002 Delta-E= -0.000798040533 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41887921002 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 6.40D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 Coeff-Com: 0.672D-01 0.933D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.667D-01 0.933D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=4.00D-03 DE=-7.98D-04 OVMax= 1.25D-02 Cycle 3 Pass 0 IDiag 1: E= -3074.41883418756 Delta-E= 0.000045022460 Rises=F Damp=F DIIS: error= 8.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41887921002 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 8.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 4.92D-05 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.674D-02 0.588D+00 0.419D+00 Coeff-En: 0.000D+00 0.604D+00 0.396D+00 Coeff: -0.174D-02 0.600D+00 0.402D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.47D-05 MaxDP=2.08D-03 DE= 4.50D-05 OVMax= 7.38D-03 Cycle 4 Pass 0 IDiag 1: E= -3074.41895436136 Delta-E= -0.000120173796 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41895436136 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.114D-01 0.193D+00 0.137D+00 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.193D+00 0.137D+00 0.682D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.69D-04 DE=-1.20D-04 OVMax= 5.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -3074.41893384597 Delta-E= 0.000020515394 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41893384597 IErMin= 1 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.69D-04 DE= 2.05D-05 OVMax= 2.54D-04 Cycle 6 Pass 1 IDiag 1: E= -3074.41893383499 Delta-E= 0.000000010977 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3074.41893384597 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D+00 0.501D+00 Coeff: 0.499D+00 0.501D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=8.11D-05 DE= 1.10D-08 OVMax= 2.33D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.41893391626 Delta-E= -0.000000081272 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.41893391626 IErMin= 3 ErrMin= 7.63D-06 ErrMax= 7.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-01 0.268D+00 0.655D+00 Coeff: 0.777D-01 0.268D+00 0.655D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.10D-07 MaxDP=2.14D-05 DE=-8.13D-08 OVMax= 5.66D-05 Cycle 8 Pass 1 IDiag 1: E= -3074.41893392561 Delta-E= -0.000000009351 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41893392561 IErMin= 4 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 9.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.944D-01 0.279D+00 0.626D+00 Coeff: -0.148D-03 0.944D-01 0.279D+00 0.626D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.53D-06 DE=-9.35D-09 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: E= -3074.41893392608 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41893392608 IErMin= 5 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.424D-01 0.125D+00 0.351D+00 0.486D+00 Coeff: -0.463D-02 0.424D-01 0.125D+00 0.351D+00 0.486D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.10D-06 DE=-4.64D-10 OVMax= 5.12D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.41893392613 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41893392613 IErMin= 6 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.964D-02 0.255D-01 0.990D-01 0.238D+00 0.630D+00 Coeff: -0.203D-02 0.964D-02 0.255D-01 0.990D-01 0.238D+00 0.630D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.46D-07 DE=-5.50D-11 OVMax= 1.19D-06 Cycle 11 Pass 1 IDiag 1: E= -3074.41893392614 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3074.41893392614 IErMin= 7 ErrMin= 3.53D-08 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 3.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03 0.746D-03 0.122D-02 0.127D-01 0.459D-01 0.247D+00 Coeff-Com: 0.693D+00 Coeff: -0.323D-03 0.746D-03 0.122D-02 0.127D-01 0.459D-01 0.247D+00 Coeff: 0.693D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=7.89D-08 DE=-4.55D-12 OVMax= 2.80D-07 SCF Done: E(RB3LYP) = -3074.41893393 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 KE= 3.069812373423D+03 PE=-7.699849760884D+03 EE= 1.382202785328D+03 Leave Link 502 at Wed Jul 15 13:10:06 2026, MaxMem= 13421772800 cpu: 41.8 elap: 2.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1324 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:10:06 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:10:06 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 20.6 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-1.54762877D+00-1.13757613D-05 1.33444955D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030598 -0.000528086 0.000105831 2 1 -0.000032087 -0.000338396 -0.000418597 3 1 0.000331341 0.000445905 0.000163188 4 6 0.000934092 0.000426320 0.000150933 5 17 -0.000123726 0.000076981 0.000028594 6 35 -0.001079022 -0.000082724 -0.000029949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079022 RMS 0.000420856 Leave Link 716 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079051 RMS 0.000303289 Search for a saddle point. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00455 0.02125 0.02516 0.03983 0.04294 Eigenvalues --- 0.05382 0.09808 0.10300 0.11254 0.38234 Eigenvalues --- 0.38239 0.38673 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A9 A8 1 -0.66067 0.52716 0.37683 -0.16369 0.15901 A6 A3 A4 A7 A1 1 0.14991 0.14990 -0.14759 -0.14754 0.04088 RFO step: Lambda0=3.611850414D-05 Lambda=-1.79014172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00891817 RMS(Int)= 0.00017312 Iteration 2 RMS(Cart)= 0.00009223 RMS(Int)= 0.00014584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014584 ITry= 1 IFail=0 DXMaxC= 2.87D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02029 0.00047 0.00000 0.00144 0.00144 2.02173 R2 2.02029 0.00047 0.00000 0.00144 0.00144 2.02173 R3 2.02051 0.00049 0.00000 0.00114 0.00114 2.02166 R4 4.58863 -0.00012 0.00000 0.05714 0.05714 4.64577 R5 4.59569 0.00108 0.00000 -0.02281 -0.02281 4.57287 A1 2.09547 -0.00011 0.00000 -0.00589 -0.00621 2.08925 A2 2.08975 0.00005 0.00000 -0.00024 -0.00067 2.08908 A3 1.52855 0.00010 0.00000 -0.01286 -0.01285 1.51569 A4 1.61266 -0.00010 0.00000 0.01369 0.01368 1.62634 A5 2.08972 0.00005 0.00000 -0.00018 -0.00061 2.08911 A6 1.52850 0.00010 0.00000 -0.01280 -0.01279 1.51571 A7 1.61267 -0.00010 0.00000 0.01369 0.01368 1.62635 A8 1.53578 -0.00027 0.00000 -0.02012 -0.02011 1.51567 A9 1.60662 0.00028 0.00000 0.01840 0.01839 1.62500 A10 3.14121 -0.00000 0.00000 0.00083 0.00083 3.14204 A11 3.14230 0.00001 0.00000 -0.00151 -0.00151 3.14079 D1 3.00408 -0.00008 0.00000 -0.05273 -0.05268 2.95139 D2 2.09857 -0.00012 0.00000 -0.00402 -0.00408 2.09450 D3 -2.09851 0.00012 0.00000 0.00391 0.00393 -2.09459 D4 -2.09232 -0.00006 0.00000 -0.00198 -0.00201 -2.09433 D5 2.09235 0.00006 0.00000 0.00192 0.00193 2.09428 D6 2.09229 0.00006 0.00000 0.00204 0.00207 2.09436 D7 -2.09232 -0.00006 0.00000 -0.00199 -0.00200 -2.09432 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.028749 0.001800 NO RMS Displacement 0.008920 0.001200 NO Predicted change in Energy= 9.260274D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.708664 -1.255181 0.687344 2 1 0 -1.708670 -0.624017 -1.051960 3 1 0 -1.710096 0.566551 0.364265 4 6 0 -1.768065 -0.437615 -0.000148 5 17 0 0.690371 -0.435521 0.000636 6 35 0 -4.187926 -0.437607 -0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850283 0.000000 3 H 1.850159 1.850175 0.000000 4 C 1.069854 1.069852 1.069816 0.000000 5 Cl 2.626553 2.626574 2.626521 2.458437 0.000000 6 Br 2.699589 2.699594 2.698288 2.419861 4.878297 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.53D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.759582 -0.888290 -0.594132 2 1 0 0.759575 0.958058 -0.473536 3 1 0 0.758834 -0.069563 1.065016 4 6 0 0.700409 0.000078 -0.000931 5 17 0 3.158845 -0.000020 0.000252 6 35 0 -1.719452 -0.000009 0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4839914 0.8566190 0.8566186 Leave Link 202 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 173.0435583038 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.44D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 3.7 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:10:07 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999433 -0.033677 -0.000024 -0.000001 Ang= -3.86 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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. Harris En= -3074.55819969072 Leave Link 401 at Wed Jul 15 13:10:08 2026, MaxMem= 13421772800 cpu: 7.3 elap: 0.3 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 0 IDiag 1: E= -3074.41881279979 DIIS: error= 9.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41881279979 IErMin= 1 ErrMin= 9.30D-04 ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.70D-03 OVMax= 1.20D-02 Cycle 2 Pass 0 IDiag 1: E= -3074.41893055345 Delta-E= -0.000117753663 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41893055345 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 7.32D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: 0.108D+00 0.892D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.893D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=1.91D-03 DE=-1.18D-04 OVMax= 6.49D-03 Cycle 3 Pass 0 IDiag 1: E= -3074.41892073020 Delta-E= 0.000009823247 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41893055345 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.08D-05 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: -0.141D-01 0.601D+00 0.414D+00 Coeff-En: 0.000D+00 0.593D+00 0.407D+00 Coeff: -0.475D-02 0.596D+00 0.409D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=9.61D-04 DE= 9.82D-06 OVMax= 3.50D-03 Cycle 4 Pass 0 IDiag 1: E= -3074.41894850393 Delta-E= -0.000027773730 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41894850393 IErMin= 4 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.191D+00 0.117D+00 0.706D+00 Coeff: -0.132D-01 0.191D+00 0.117D+00 0.706D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=9.88D-05 DE=-2.78D-05 OVMax= 3.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -3074.41892890651 Delta-E= 0.000019597427 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41892890651 IErMin= 1 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=9.88D-05 DE= 1.96D-05 OVMax= 8.64D-05 Cycle 6 Pass 1 IDiag 1: E= -3074.41892893156 Delta-E= -0.000000025052 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41892893156 IErMin= 2 ErrMin= 8.92D-06 ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D+00 0.712D+00 Coeff: 0.288D+00 0.712D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=4.13D-05 DE=-2.51D-08 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: E= -3074.41892893326 Delta-E= -0.000000001705 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3074.41892893326 IErMin= 3 ErrMin= 7.92D-06 ErrMax= 7.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02 0.486D+00 0.512D+00 Coeff: 0.278D-02 0.486D+00 0.512D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=1.95D-05 DE=-1.71D-09 OVMax= 5.04D-05 Cycle 8 Pass 1 IDiag 1: E= -3074.41892894552 Delta-E= -0.000000012255 Rises=F Damp=F DIIS: error= 8.24D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41892894552 IErMin= 4 ErrMin= 8.24D-07 ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02 0.193D+00 0.216D+00 0.598D+00 Coeff: -0.663D-02 0.193D+00 0.216D+00 0.598D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=2.04D-06 DE=-1.23D-08 OVMax= 5.81D-06 Cycle 9 Pass 1 IDiag 1: E= -3074.41892894564 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41892894564 IErMin= 5 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.680D-01 0.775D-01 0.318D+00 0.540D+00 Coeff: -0.372D-02 0.680D-01 0.775D-01 0.318D+00 0.540D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=8.26D-07 DE=-1.16D-10 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: E= -3074.41892894564 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.26D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41892894564 IErMin= 6 ErrMin= 8.26D-08 ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.106D-01 0.127D-01 0.105D+00 0.290D+00 0.584D+00 Coeff: -0.110D-02 0.106D-01 0.127D-01 0.105D+00 0.290D+00 0.584D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=2.62D-07 DE=-1.82D-12 OVMax= 6.43D-07 SCF Done: E(RB3LYP) = -3074.41892895 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0015 KE= 3.069801584615D+03 PE=-7.699027452167D+03 EE= 1.381763380303D+03 Leave Link 502 at Wed Jul 15 13:10:10 2026, MaxMem= 13421772800 cpu: 39.0 elap: 2.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:10:10 2026, MaxMem= 13421772800 cpu: 3.5 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:10:10 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 20.7 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-1.68185172D+00 6.07185392D-05-7.54316806D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021686 -0.000097159 0.000075741 2 1 0.000021580 -0.000026077 -0.000121336 3 1 0.000067067 0.000129512 0.000046787 4 6 -0.000567040 0.000033222 0.000016387 5 17 -0.000177863 -0.000010038 -0.000005792 6 35 0.000634570 -0.000029460 -0.000011787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634570 RMS 0.000212569 Leave Link 716 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634570 RMS 0.000146765 Search for a saddle point. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00735 0.02124 0.02503 0.03942 0.04224 Eigenvalues --- 0.05418 0.09698 0.10167 0.11422 0.38233 Eigenvalues --- 0.38238 0.38660 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A9 A8 1 -0.63887 0.51638 0.42997 -0.16639 0.15225 A6 A3 A4 A7 A1 1 0.14937 0.14823 -0.14199 -0.14149 0.05066 RFO step: Lambda0=4.877128048D-06 Lambda=-3.78165812D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282901 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02173 0.00012 0.00000 0.00013 0.00013 2.02186 R2 2.02173 0.00013 0.00000 0.00013 0.00013 2.02185 R3 2.02166 0.00014 0.00000 0.00020 0.00020 2.02186 R4 4.64577 -0.00018 0.00000 -0.01850 -0.01850 4.62727 R5 4.57287 -0.00063 0.00000 0.00587 0.00587 4.57875 A1 2.08925 -0.00000 0.00000 0.00108 0.00105 2.09030 A2 2.08908 -0.00000 0.00000 0.00067 0.00064 2.08972 A3 1.51569 -0.00001 0.00000 0.00401 0.00401 1.51971 A4 1.62634 -0.00002 0.00000 -0.00427 -0.00427 1.62207 A5 2.08911 -0.00000 0.00000 0.00066 0.00063 2.08975 A6 1.51571 -0.00001 0.00000 0.00392 0.00392 1.51964 A7 1.62635 -0.00002 0.00000 -0.00430 -0.00430 1.62205 A8 1.51567 -0.00001 0.00000 0.00477 0.00477 1.52045 A9 1.62500 0.00007 0.00000 -0.00413 -0.00413 1.62087 A10 3.14204 -0.00002 0.00000 -0.00026 -0.00026 3.14178 A11 3.14079 0.00005 0.00000 0.00059 0.00059 3.14138 D1 2.95139 -0.00003 0.00000 0.01455 0.01456 2.96595 D2 2.09450 0.00000 0.00000 0.00032 0.00032 2.09482 D3 -2.09459 0.00000 0.00000 -0.00026 -0.00026 -2.09484 D4 -2.09433 0.00000 0.00000 0.00016 0.00016 -2.09417 D5 2.09428 0.00000 0.00000 -0.00012 -0.00012 2.09416 D6 2.09436 -0.00000 0.00000 -0.00016 -0.00016 2.09420 D7 -2.09432 -0.00000 0.00000 0.00013 0.00014 -2.09418 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010167 0.001800 NO RMS Displacement 0.002829 0.001200 NO Predicted change in Energy= 5.471360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.708689 -1.255131 0.687755 2 1 0 -1.708667 -0.623733 -1.052187 3 1 0 -1.710408 0.567069 0.364482 4 6 0 -1.763654 -0.437428 -0.000049 5 17 0 0.684991 -0.436109 0.000354 6 35 0 -4.186623 -0.438058 -0.000346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850962 0.000000 3 H 1.850655 1.850666 0.000000 4 C 1.069922 1.069919 1.069922 0.000000 5 Cl 2.621645 2.621573 2.622383 2.448646 0.000000 6 Br 2.698379 2.698353 2.697225 2.422968 4.871614 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.759887 -0.917261 -0.548435 2 1 0 0.759909 0.933485 -0.520130 3 1 0 0.758832 -0.016406 1.068161 4 6 0 0.705143 -0.000052 -0.000288 5 17 0 3.153789 0.000014 0.000076 6 35 0 -1.717826 0.000007 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3966863 0.8587643 0.8587632 Leave Link 202 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 151 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 258 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 173.1873574739 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 6 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. Leave Link 301 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 1.2 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 134 RedAO= T EigKep= 1.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 6 MxSgA2= 6. Leave Link 302 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 3.6 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "sn2_ts.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999688 0.024964 0.000001 0.000000 Ang= 2.86 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Jul 15 13:10:11 2026, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=65322772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13380811432 LenY= 13380788190 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. Cycle 1 Pass 1 IDiag 1: E= -3074.41891707020 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3074.41891707020 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 6.01D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=8.16D-04 OVMax= 3.56D-03 Cycle 2 Pass 1 IDiag 1: E= -3074.41892690449 Delta-E= -0.000009834288 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3074.41892690449 IErMin= 2 ErrMin= 9.17D-05 ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-07 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00 0.873D+00 Coeff: 0.127D+00 0.873D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=5.74D-04 DE=-9.83D-06 OVMax= 1.88D-03 Cycle 3 Pass 1 IDiag 1: E= -3074.41892614763 Delta-E= 0.000000756858 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3074.41892690449 IErMin= 2 ErrMin= 9.17D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 9.95D-07 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.129D-01 0.591D+00 0.422D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.628D-02 0.586D+00 0.420D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.85D-04 DE= 7.57D-07 OVMax= 9.95D-04 Cycle 4 Pass 1 IDiag 1: E= -3074.41892854181 Delta-E= -0.000002394176 Rises=F Damp=F DIIS: error= 8.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3074.41892854181 IErMin= 4 ErrMin= 8.76D-06 ErrMax= 8.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 9.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.197D+00 0.131D+00 0.685D+00 Coeff: -0.134D-01 0.197D+00 0.131D+00 0.685D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.55D-05 DE=-2.39D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: E= -3074.41892855740 Delta-E= -0.000000015593 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3074.41892855740 IErMin= 5 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.490D-01 0.353D-01 0.229D+00 0.691D+00 Coeff: -0.482D-02 0.490D-01 0.353D-01 0.229D+00 0.691D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=1.04D-05 DE=-1.56D-08 OVMax= 3.06D-05 Cycle 6 Pass 1 IDiag 1: E= -3074.41892855784 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3074.41892855784 IErMin= 6 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-03 0.152D-02 0.460D-02 0.452D-01 0.436D+00 0.513D+00 Coeff: -0.901D-03 0.152D-02 0.460D-02 0.452D-01 0.436D+00 0.513D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.95D-06 DE=-4.45D-10 OVMax= 1.74D-05 Cycle 7 Pass 1 IDiag 1: E= -3074.41892855865 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3074.41892855865 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 7.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04-0.350D-02-0.301D-03 0.347D-02 0.119D+00 0.220D+00 Coeff-Com: 0.662D+00 Coeff: -0.361D-04-0.350D-02-0.301D-03 0.347D-02 0.119D+00 0.220D+00 Coeff: 0.662D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=7.26D-07 DE=-8.02D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: E= -3074.41892855869 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3074.41892855869 IErMin= 8 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.124D-02-0.143D-03 0.520D-03 0.158D-01 0.470D-01 Coeff-Com: 0.213D+00 0.725D+00 Coeff: 0.253D-04-0.124D-02-0.143D-03 0.520D-03 0.158D-01 0.470D-01 Coeff: 0.213D+00 0.725D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.80D-09 MaxDP=1.32D-07 DE=-4.18D-11 OVMax= 3.89D-07 SCF Done: E(RB3LYP) = -3074.41892856 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0015 KE= 3.069804065360D+03 PE=-7.699339525671D+03 EE= 1.381929174278D+03 Leave Link 502 at Wed Jul 15 13:10:13 2026, MaxMem= 13421772800 cpu: 39.6 elap: 1.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 5593 LenC2= 1322 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 15 13:10:13 2026, MaxMem= 13421772800 cpu: 3.4 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 15 13:10:13 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Jul 15 13:10:14 2026, MaxMem= 13421772800 cpu: 20.6 elap: 0.8 (Enter /opt/g16/l716.exe) Dipole =-1.64113436D+00-4.75130245D-05-1.64073401D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002255 -0.000020234 -0.000013255 2 1 0.000001458 -0.000023462 -0.000003623 3 1 0.000058267 0.000010163 0.000002840 4 6 -0.000075241 0.000056066 0.000020874 5 17 -0.000071106 0.000000982 0.000001081 6 35 0.000084367 -0.000023516 -0.000007917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084367 RMS 0.000038510 Leave Link 716 at Wed Jul 15 13:10:14 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084360 RMS 0.000029345 Search for a saddle point. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00649 0.02124 0.02500 0.03960 0.04243 Eigenvalues --- 0.05378 0.09613 0.10199 0.11002 0.38234 Eigenvalues --- 0.38238 0.38579 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A6 A3 1 -0.66704 0.50025 0.41829 0.14859 0.14589 A4 A7 A9 A8 A1 1 -0.14588 -0.14516 -0.14473 0.14128 0.04232 RFO step: Lambda0=6.320800245D-09 Lambda=-1.98401505D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037790 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.22D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02186 0.00001 0.00000 -0.00002 -0.00002 2.02184 R2 2.02185 0.00001 0.00000 -0.00001 -0.00001 2.02184 R3 2.02186 0.00001 0.00000 0.00001 0.00001 2.02187 R4 4.62727 -0.00007 0.00000 -0.00147 -0.00147 4.62580 R5 4.57875 -0.00008 0.00000 -0.00028 -0.00028 4.57847 A1 2.09030 -0.00001 0.00000 -0.00021 -0.00021 2.09009 A2 2.08972 0.00000 0.00000 0.00013 0.00013 2.08985 A3 1.51971 0.00000 0.00000 0.00012 0.00012 1.51983 A4 1.62207 -0.00002 0.00000 -0.00032 -0.00032 1.62175 A5 2.08975 0.00000 0.00000 0.00011 0.00011 2.08986 A6 1.51964 0.00001 0.00000 0.00017 0.00017 1.51980 A7 1.62205 -0.00002 0.00000 -0.00032 -0.00032 1.62173 A8 1.52045 -0.00003 0.00000 -0.00012 -0.00012 1.52033 A9 1.62087 0.00006 0.00000 0.00047 0.00047 1.62134 A10 3.14178 -0.00002 0.00000 -0.00020 -0.00020 3.14158 A11 3.14138 0.00003 0.00000 0.00029 0.00029 3.14167 D1 2.96595 -0.00002 0.00000 0.00017 0.00017 2.96613 D2 2.09482 -0.00001 0.00000 -0.00024 -0.00024 2.09458 D3 -2.09484 0.00001 0.00000 0.00027 0.00027 -2.09458 D4 -2.09417 -0.00001 0.00000 -0.00013 -0.00013 -2.09430 D5 2.09416 0.00001 0.00000 0.00014 0.00014 2.09430 D6 2.09420 0.00000 0.00000 0.00011 0.00011 2.09430 D7 -2.09418 -0.00001 0.00000 -0.00012 -0.00012 -2.09431 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-9.603650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0699 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0699 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0699 -DE/DX = 0.0 ! ! R4 R(4,5) 2.4486 -DE/DX = -0.0001 ! ! R5 R(4,6) 2.423 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 119.7654 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.7323 -DE/DX = 0.0 ! ! A3 A(1,4,5) 87.0728 -DE/DX = 0.0 ! ! A4 A(1,4,6) 92.9379 -DE/DX = 0.0 ! ! A5 A(2,4,3) 119.7337 -DE/DX = 0.0 ! ! A6 A(2,4,5) 87.0687 -DE/DX = 0.0 ! ! A7 A(2,4,6) 92.9364 -DE/DX = 0.0 ! ! A8 A(3,4,5) 87.1151 -DE/DX = 0.0 ! ! A9 A(3,4,6) 92.869 -DE/DX = 0.0001 ! ! A10 L(5,4,6,1,-1) 180.0107 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9879 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 169.9365 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0243 -DE/DX = 0.0 ! ! D3 D(1,4,6,2) -120.0257 -DE/DX = 0.0 ! ! D4 D(1,4,5,3) -119.987 -DE/DX = 0.0 ! ! D5 D(1,4,6,3) 119.9865 -DE/DX = 0.0 ! ! D6 D(2,4,5,3) 119.9887 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -119.9878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 3 0.253 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 15 13:10:14 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.708689 -1.255131 0.687755 2 1 0 -1.708667 -0.623733 -1.052187 3 1 0 -1.710408 0.567069 0.364482 4 6 0 -1.763654 -0.437428 -0.000049 5 17 0 0.684991 -0.436109 0.000354 6 35 0 -4.186623 -0.438058 -0.000346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850962 0.000000 3 H 1.850655 1.850666 0.000000 4 C 1.069922 1.069919 1.069922 0.000000 5 Cl 2.621645 2.621573 2.622383 2.448646 0.000000 6 Br 2.698379 2.698353 2.697225 2.422968 4.871614 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.22D-11 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.759887 -0.917261 -0.548435 2 1 0 0.759909 0.933485 -0.520130 3 1 0 0.758832 -0.016406 1.068161 4 6 0 0.705143 -0.000052 -0.000288 5 17 0 3.153789 0.000014 0.000076 6 35 0 -1.717826 0.000007 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3966863 0.8587643 0.8587632 Leave Link 202 at Wed Jul 15 13:10:14 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) 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) (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 -- -482.64243-101.26765 -62.29090 -56.10579 -56.10408 Alpha occ. eigenvalues -- -56.10408 -10.08075 -9.19952 -8.48173 -6.95753 Alpha occ. eigenvalues -- -6.95430 -6.95430 -6.30740 -6.30214 -6.30214 Alpha occ. eigenvalues -- -2.42248 -2.42107 -2.42107 -2.41688 -2.41688 Alpha occ. eigenvalues -- -0.58829 -0.55343 -0.51267 -0.29829 -0.29823 Alpha occ. eigenvalues -- -0.16488 -0.10343 -0.10342 -0.08972 -0.08972 Alpha occ. eigenvalues -- -0.08218 Alpha virt. eigenvalues -- 0.11031 0.19343 0.25557 0.25557 0.34073 Alpha virt. eigenvalues -- 0.34666 0.34668 0.41805 0.42071 0.42072 Alpha virt. eigenvalues -- 0.47561 0.47562 0.49215 0.50164 0.50166 Alpha virt. eigenvalues -- 0.55127 0.56422 0.56422 0.58480 0.61390 Alpha virt. eigenvalues -- 0.61397 0.63826 0.66783 0.66784 0.67368 Alpha virt. eigenvalues -- 0.67368 0.69844 0.92438 0.92441 0.92998 Alpha virt. eigenvalues -- 1.10600 1.10608 1.11865 1.25279 1.49562 Alpha virt. eigenvalues -- 1.52497 1.52497 1.53815 1.53822 1.59593 Alpha virt. eigenvalues -- 1.60407 1.60411 1.60453 1.61614 1.71080 Alpha virt. eigenvalues -- 1.71081 1.72530 1.72574 1.77347 1.77349 Alpha virt. eigenvalues -- 1.78639 1.81664 1.81669 1.95249 1.95257 Alpha virt. eigenvalues -- 1.96554 1.98499 1.98502 2.08716 2.08747 Alpha virt. eigenvalues -- 2.12174 2.18014 2.20191 2.20207 2.30753 Alpha virt. eigenvalues -- 2.30754 2.32171 2.32267 2.40808 2.40811 Alpha virt. eigenvalues -- 2.43855 2.43855 2.45097 2.48094 2.59115 Alpha virt. eigenvalues -- 2.59117 2.76241 2.80465 2.80476 2.92630 Alpha virt. eigenvalues -- 3.21410 3.21418 3.34681 3.34698 3.37409 Alpha virt. eigenvalues -- 3.43727 3.43739 3.75949 3.97849 4.17974 Alpha virt. eigenvalues -- 4.17980 4.21468 4.21471 4.29725 4.29767 Alpha virt. eigenvalues -- 4.41466 4.83762 7.56199 10.91122 10.91123 Alpha virt. eigenvalues -- 11.01940 22.24172 24.70919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.511471 -0.023034 -0.023060 0.410832 -0.004292 -0.015613 2 H -0.023034 0.511458 -0.023057 0.410839 -0.004294 -0.015617 3 H -0.023060 -0.023057 0.511506 0.410847 -0.004297 -0.015636 4 C 0.410832 0.410839 0.410847 4.831486 0.031970 0.040063 5 Cl -0.004292 -0.004294 -0.004297 0.031970 17.652665 0.009843 6 Br -0.015613 -0.015617 -0.015636 0.040063 0.009843 35.610427 Mulliken charges: 1 1 H 0.143697 2 H 0.143704 3 H 0.143696 4 C -0.136038 5 Cl -0.681594 6 Br -0.613466 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.295060 5 Cl -0.681594 6 Br -0.613466 Electronic spatial extent (au): = 1127.8222 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1713 Y= -0.0001 Z= -0.0004 Tot= 4.1713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5351 YY= -42.5375 ZZ= -42.5388 XY= -0.0001 XZ= -0.0024 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9980 YY= 13.9997 ZZ= 13.9983 XY= -0.0001 XZ= -0.0024 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -139.0621 YYY= 0.0471 ZZZ= 1.0260 XYY= -15.2047 XXY= -0.0001 XXZ= -0.0025 XZZ= -15.2071 YZZ= -0.0471 YYZ= -1.0259 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1662.2417 YYYY= -61.4830 ZZZZ= -61.4839 XXXY= -0.0011 XXXZ= -0.0145 YYYX= 0.0347 YYYZ= 0.0002 ZZZX= 0.7621 ZZZY= -0.0001 XXYY= -235.9794 XXZZ= -235.9824 YYZZ= -20.4943 XXYZ= 0.0000 YYXZ= -0.7682 ZZXY= -0.0354 N-N= 1.731873574739D+02 E-N=-7.699339535225D+03 KE= 3.069804065360D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 15 13:10:15 2026, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 (Enter /opt/g16/l9999.exe) 1\1\GINC-DIRAC\FTS\RB3LYP\def2TZVP\C1H3Br1Cl1(1-)\NORA\15-Jul-2026\0\\ #P B3LYP/def2TZVP Opt=(TS,CalcFC,NoEigenTest)\\SN2 transition state se arch\\-1,1\H,-1.7086888633,-1.2551312953,0.6877551874\H,-1.7086672925, -0.6237330209,-1.0521867738\H,-1.7104075978,0.56706949,0.3644820584\C, -1.7636544398,-0.437428381,-0.0000487734\Cl,0.6849909565,-0.4361091182 ,0.0003543595\Br,-4.1866227632,-0.4380576747,-0.0003460581\\Version=ES 64L-G16RevB.01\State=1-A\HF=-3074.4189286\RMSD=6.802e-09\RMSF=3.851e-0 5\Dipole=-1.6411342,-0.0008095,-0.0002411\Quadrupole=-20.8158137,10.40 75129,10.4083007,-0.0138474,-0.0049052,-0.0003013\PG=C01 [X(C1H3Br1Cl1 )]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 16 minutes 30.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 15 13:10:15 2026.